REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1svm_1_B 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 0.000 176.631 176.600 0.051 0.000 0.988 266 K CA 0.000 56.309 56.287 0.037 0.000 0.838 266 K CB 0.000 32.518 32.500 0.031 0.000 1.064 267 Q N 1.450 121.292 119.800 0.069 0.000 2.377 267 Q HA 0.605 4.945 4.340 0.000 0.000 0.271 267 Q C -0.285 175.801 176.000 0.143 0.000 1.077 267 Q CA -1.015 54.850 55.803 0.102 0.000 0.820 267 Q CB 2.466 31.265 28.738 0.102 0.000 1.347 267 Q HN -0.162 nan 8.270 nan 0.000 0.444 268 V N 1.783 121.814 119.914 0.194 0.000 2.740 268 V HA 0.060 4.181 4.120 0.000 0.000 0.303 268 V C 0.358 176.643 176.094 0.318 0.000 1.054 268 V CA -0.088 62.360 62.300 0.246 0.000 1.106 268 V CB 1.256 33.240 31.823 0.268 0.000 0.957 268 V HN 0.875 nan 8.190 nan 0.000 0.486 269 S N 3.535 119.394 115.700 0.266 0.000 2.411 269 S HA 0.178 4.648 4.470 0.000 0.000 0.294 269 S C 0.441 175.233 174.600 0.321 0.000 1.115 269 S CA -0.605 57.755 58.200 0.268 0.000 1.071 269 S CB 0.013 63.319 63.200 0.178 0.000 0.967 269 S HN 0.623 nan 8.310 nan 0.000 0.488 270 W N 4.123 125.448 121.300 0.042 0.000 2.388 270 W HA 0.062 4.722 4.660 0.000 0.000 0.294 270 W C 2.242 178.759 176.519 -0.004 0.000 1.212 270 W CA 0.484 57.839 57.345 0.016 0.000 1.271 270 W CB -0.551 28.920 29.460 0.019 0.000 1.126 270 W HN 0.573 nan 8.180 nan 0.000 0.535 271 K N 0.346 120.897 120.400 0.253 0.000 2.103 271 K HA -0.160 4.160 4.320 0.000 0.000 0.207 271 K C 1.805 178.483 176.600 0.129 0.000 1.048 271 K CA 1.267 57.645 56.287 0.152 0.000 0.930 271 K CB -0.738 31.830 32.500 0.115 0.000 0.716 271 K HN 0.020 nan 8.250 nan 0.000 0.444 272 L N -0.375 120.939 121.223 0.152 0.000 2.056 272 L HA -0.109 4.231 4.340 0.000 0.000 0.207 272 L C 2.181 179.154 176.870 0.171 0.000 1.078 272 L CA 1.078 56.052 54.840 0.222 0.000 0.749 272 L CB -0.601 41.620 42.059 0.269 0.000 0.901 272 L HN -0.037 nan 8.230 nan 0.000 0.433 273 V N -1.215 118.643 119.914 -0.092 0.000 2.343 273 V HA -0.295 3.825 4.120 0.000 0.000 0.247 273 V C 2.416 178.395 176.094 -0.191 0.000 1.051 273 V CA 2.158 64.176 62.300 -0.470 0.000 1.036 273 V CB -0.981 30.412 31.823 -0.717 0.000 0.654 273 V HN 0.478 nan 8.190 nan 0.000 0.451 274 T N -0.439 114.075 114.554 -0.067 0.000 2.746 274 T HA -0.204 4.146 4.350 0.000 0.000 0.267 274 T C 1.835 176.531 174.700 -0.007 0.000 1.039 274 T CA 1.685 63.769 62.100 -0.026 0.000 1.142 274 T CB -0.230 68.657 68.868 0.031 0.000 0.866 274 T HN 0.587 nan 8.240 nan 0.000 0.444 275 E N -0.153 120.083 120.200 0.059 0.000 2.077 275 E HA -0.159 4.191 4.350 0.000 0.000 0.193 275 E C 1.937 178.567 176.600 0.049 0.000 0.989 275 E CA 1.106 57.558 56.400 0.087 0.000 0.800 275 E CB -0.234 29.570 29.700 0.173 0.000 0.746 275 E HN 0.564 nan 8.360 nan 0.000 0.452 276 Y N 1.170 121.414 120.300 -0.093 0.000 2.181 276 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 276 Y C 2.142 177.876 175.900 -0.276 0.000 1.146 276 Y CA 1.410 59.331 58.100 -0.298 0.000 1.164 276 Y CB -0.507 37.697 38.460 -0.426 0.000 0.982 276 Y HN -0.011 nan 8.280 nan 0.000 0.515 277 A N 0.466 123.103 122.820 -0.304 0.000 1.877 277 A HA -0.196 4.124 4.320 0.000 0.000 0.216 277 A C 2.264 179.674 177.584 -0.290 0.000 1.186 277 A CA 2.040 53.874 52.037 -0.337 0.000 0.620 277 A CB -0.709 18.187 19.000 -0.174 0.000 0.822 277 A HN 0.503 nan 8.150 nan 0.000 0.443 278 M N -0.444 119.047 119.600 -0.181 0.000 2.086 278 M HA -0.138 4.342 4.480 0.000 0.000 0.261 278 M C 1.965 178.181 176.300 -0.139 0.000 1.067 278 M CA 1.549 56.776 55.300 -0.121 0.000 1.116 278 M CB -1.414 31.153 32.600 -0.054 0.000 1.348 278 M HN 0.525 nan 8.290 nan 0.000 0.407 279 E N -0.797 119.304 120.200 -0.164 0.000 2.204 279 E HA -0.122 4.228 4.350 0.000 0.000 0.195 279 E C 1.332 177.811 176.600 -0.201 0.000 0.990 279 E CA 1.284 57.614 56.400 -0.116 0.000 0.821 279 E CB -0.012 29.684 29.700 -0.007 0.000 0.750 279 E HN 0.457 nan 8.360 nan 0.000 0.477 280 T N 0.308 114.607 114.554 -0.425 0.000 3.086 280 T HA 0.030 4.380 4.350 0.000 0.000 0.250 280 T C 0.050 174.599 174.700 -0.251 0.000 1.074 280 T CA -0.173 61.688 62.100 -0.400 0.000 0.988 280 T CB 0.323 68.748 68.868 -0.738 0.000 0.988 280 T HN -0.028 nan 8.240 nan 0.000 0.530 281 K N 0.430 120.707 120.400 -0.205 0.000 3.035 281 K HA -0.161 4.159 4.320 0.000 0.000 0.262 281 K C -0.024 176.495 176.600 -0.135 0.000 1.024 281 K CA 0.125 56.331 56.287 -0.134 0.000 0.748 281 K CB -2.778 29.669 32.500 -0.087 0.000 1.247 281 K HN 0.514 nan 8.250 nan 0.000 0.482 282 C N 2.528 121.718 119.300 -0.183 0.000 2.349 282 C HA 0.268 4.728 4.460 0.000 0.000 0.348 282 C C 0.959 175.887 174.990 -0.104 0.000 1.223 282 C CA -0.133 58.797 59.018 -0.148 0.000 1.746 282 C CB -0.381 27.243 27.740 -0.193 0.000 2.360 282 C HN 0.490 nan 8.230 nan 0.000 0.533 283 D N 2.524 122.881 120.400 -0.071 0.000 2.501 283 D HA 0.151 4.791 4.640 0.000 0.000 0.226 283 D C -0.250 176.027 176.300 -0.040 0.000 1.198 283 D CA 0.015 53.984 54.000 -0.052 0.000 0.830 283 D CB -0.123 40.653 40.800 -0.041 0.000 1.014 283 D HN 0.521 nan 8.370 nan 0.000 0.496 284 D N 0.652 121.027 120.400 -0.042 0.000 2.414 284 D HA 0.096 4.736 4.640 0.000 0.000 0.232 284 D C 1.321 177.603 176.300 -0.029 0.000 1.070 284 D CA -0.657 53.326 54.000 -0.029 0.000 0.839 284 D CB 2.099 42.884 40.800 -0.025 0.000 1.079 284 D HN -0.175 nan 8.370 nan 0.000 0.521 285 V N 4.517 124.417 119.914 -0.024 0.000 2.332 285 V HA -0.241 3.879 4.120 0.000 0.000 0.248 285 V C 2.513 178.599 176.094 -0.013 0.000 1.055 285 V CA 1.401 63.688 62.300 -0.022 0.000 1.038 285 V CB -0.439 31.373 31.823 -0.017 0.000 0.651 285 V HN 0.634 nan 8.190 nan 0.000 0.450 286 L N -1.011 120.208 121.223 -0.008 0.000 2.093 286 L HA -0.144 4.196 4.340 0.000 0.000 0.208 286 L C 2.404 179.274 176.870 0.000 0.000 1.085 286 L CA 1.255 56.095 54.840 -0.000 0.000 0.755 286 L CB -0.384 41.675 42.059 -0.000 0.000 0.904 286 L HN 0.335 nan 8.230 nan 0.000 0.435 287 L N -0.297 120.922 121.223 -0.006 0.000 2.056 287 L HA -0.241 4.100 4.340 0.000 0.000 0.207 287 L C 2.571 179.442 176.870 0.002 0.000 1.078 287 L CA 1.182 56.020 54.840 -0.004 0.000 0.749 287 L CB -0.053 42.000 42.059 -0.011 0.000 0.901 287 L HN 0.257 nan 8.230 nan 0.000 0.433 288 L N -0.127 121.094 121.223 -0.004 0.000 2.017 288 L HA -0.241 4.099 4.340 0.000 0.000 0.208 288 L C 2.331 179.202 176.870 0.001 0.000 1.073 288 L CA 1.781 56.627 54.840 0.012 0.000 0.745 288 L CB -0.747 41.291 42.059 -0.035 0.000 0.894 288 L HN 0.252 nan 8.230 nan 0.000 0.432 289 L N 0.055 121.282 121.223 0.007 0.000 1.989 289 L HA -0.074 4.266 4.340 0.000 0.000 0.211 289 L C 2.351 179.250 176.870 0.048 0.000 1.071 289 L CA 2.311 57.189 54.840 0.063 0.000 0.749 289 L CB -1.563 40.542 42.059 0.077 0.000 0.890 289 L HN 0.330 nan 8.230 nan 0.000 0.431 290 G N -0.893 107.916 108.800 0.014 0.000 2.422 290 G HA2 -0.250 3.711 3.960 0.000 0.000 0.218 290 G HA3 -0.250 3.711 3.960 0.000 0.000 0.218 290 G C 1.468 176.320 174.900 -0.079 0.000 1.146 290 G CA 1.060 46.156 45.100 -0.008 0.000 0.769 290 G HN 0.343 nan 8.290 nan 0.000 0.547 291 M N -0.871 118.664 119.600 -0.108 0.000 2.156 291 M HA 0.088 4.568 4.480 0.000 0.000 0.264 291 M C 2.325 178.184 176.300 -0.734 0.000 1.067 291 M CA 0.761 55.896 55.300 -0.274 0.000 1.131 291 M CB -0.976 31.593 32.600 -0.051 0.000 1.368 291 M HN 0.310 nan 8.290 nan 0.000 0.416 292 Y N 1.069 120.964 120.300 -0.674 0.000 2.293 292 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 292 Y C 2.187 177.763 175.900 -0.540 0.000 1.137 292 Y CA 1.279 58.880 58.100 -0.830 0.000 1.202 292 Y CB -0.361 37.654 38.460 -0.741 0.000 0.990 292 Y HN 0.092 nan 8.280 nan 0.000 0.537 293 L N -0.319 120.804 121.223 -0.166 0.000 2.265 293 L HA -0.205 4.135 4.340 0.000 0.000 0.215 293 L C 1.981 178.784 176.870 -0.111 0.000 1.117 293 L CA 1.292 56.113 54.840 -0.031 0.000 0.782 293 L CB -0.399 41.708 42.059 0.079 0.000 0.914 293 L HN 0.266 nan 8.230 nan 0.000 0.441 294 E N -0.363 119.691 120.200 -0.244 0.000 2.274 294 E HA -0.148 4.202 4.350 0.000 0.000 0.194 294 E C 1.659 178.209 176.600 -0.083 0.000 0.996 294 E CA 0.763 57.129 56.400 -0.057 0.000 0.840 294 E CB 0.041 29.684 29.700 -0.095 0.000 0.772 294 E HN 0.423 nan 8.360 nan 0.000 0.491 295 F N 1.447 121.202 119.950 -0.325 0.000 2.780 295 F HA -0.019 4.508 4.527 0.000 0.000 0.299 295 F C 2.366 178.155 175.800 -0.020 0.000 1.146 295 F CA 0.444 58.201 58.000 -0.406 0.000 1.428 295 F CB -0.600 38.080 39.000 -0.534 0.000 1.115 295 F HN 0.072 nan 8.300 nan 0.000 0.583 296 Q N -0.399 119.400 119.800 -0.002 0.000 2.297 296 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 296 Q C -0.191 175.822 176.000 0.023 0.000 0.962 296 Q CA 0.942 56.682 55.803 -0.105 0.000 0.879 296 Q CB -0.534 28.004 28.738 -0.334 0.000 0.947 296 Q HN 0.304 nan 8.270 nan 0.000 0.462 297 Y N 2.341 122.889 120.300 0.413 0.000 2.301 297 Y HA 0.173 4.723 4.550 0.000 0.000 0.328 297 Y C 0.785 176.964 175.900 0.464 0.000 1.242 297 Y CA -0.779 57.558 58.100 0.395 0.000 1.323 297 Y CB 0.853 39.477 38.460 0.273 0.000 1.266 297 Y HN 0.065 nan 8.280 nan 0.000 0.527 298 S N 1.766 117.652 115.700 0.311 0.000 2.552 298 S HA -0.041 4.429 4.470 0.000 0.000 0.289 298 S C 0.396 174.904 174.600 -0.154 0.000 1.304 298 S CA -0.463 57.626 58.200 -0.186 0.000 1.063 298 S CB -0.278 62.798 63.200 -0.205 0.000 0.848 298 S HN 0.676 nan 8.310 nan 0.000 0.499 299 F N 0.668 120.344 119.950 -0.457 0.000 2.698 299 F HA 0.261 4.788 4.527 0.000 0.000 0.295 299 F C 1.790 177.438 175.800 -0.253 0.000 1.124 299 F CA -0.211 57.472 58.000 -0.527 0.000 1.426 299 F CB -0.720 37.732 39.000 -0.913 0.000 1.120 299 F HN 0.477 nan 8.300 nan 0.000 0.583 300 E N 1.731 121.543 120.200 -0.646 0.000 2.068 300 E HA -0.222 4.128 4.350 0.000 0.000 0.207 300 E C 1.677 178.213 176.600 -0.106 0.000 1.032 300 E CA 1.868 58.058 56.400 -0.351 0.000 0.839 300 E CB -0.615 28.842 29.700 -0.404 0.000 0.758 300 E HN 0.480 nan 8.360 nan 0.000 0.457 301 M N 0.074 119.622 119.600 -0.088 0.000 2.560 301 M HA 0.130 4.610 4.480 0.000 0.000 0.297 301 M C 0.286 176.605 176.300 0.032 0.000 1.201 301 M CA -0.318 54.968 55.300 -0.023 0.000 0.973 301 M CB -0.314 32.267 32.600 -0.032 0.000 1.401 301 M HN -0.010 nan 8.290 nan 0.000 0.497 302 C N 2.617 121.967 119.300 0.082 0.000 2.663 302 C HA 0.118 4.578 4.460 0.000 0.000 0.398 302 C C 1.974 177.047 174.990 0.139 0.000 1.356 302 C CA -0.208 58.915 59.018 0.175 0.000 1.629 302 C CB -0.855 27.098 27.740 0.354 0.000 2.402 302 C HN 0.636 nan 8.230 nan 0.000 0.598 303 L N 4.833 126.109 121.223 0.089 0.000 2.156 303 L HA -0.071 4.269 4.340 0.000 0.000 0.208 303 L C 2.613 179.520 176.870 0.061 0.000 1.095 303 L CA 1.259 56.130 54.840 0.053 0.000 0.770 303 L CB -0.529 41.542 42.059 0.020 0.000 0.914 303 L HN 0.752 nan 8.230 nan 0.000 0.439 304 K N -0.489 119.953 120.400 0.070 0.000 2.063 304 K HA -0.177 4.143 4.320 0.000 0.000 0.208 304 K C 2.244 178.959 176.600 0.191 0.000 1.048 304 K CA 1.610 57.913 56.287 0.026 0.000 0.928 304 K CB -0.278 32.058 32.500 -0.272 0.000 0.713 304 K HN 0.341 nan 8.250 nan 0.000 0.442 305 C N 0.594 120.084 119.300 0.317 0.000 2.473 305 C HA -0.103 4.357 4.460 0.000 0.000 0.279 305 C C 2.640 177.683 174.990 0.088 0.000 1.250 305 C CA 0.639 59.852 59.018 0.324 0.000 1.713 305 C CB -0.777 27.161 27.740 0.330 0.000 2.066 305 C HN 0.572 nan 8.230 nan 0.000 0.474 306 I N 1.995 122.602 120.570 0.061 0.000 2.264 306 I HA -0.006 4.164 4.170 0.000 0.000 0.248 306 I C 2.056 178.139 176.117 -0.057 0.000 1.111 306 I CA 2.685 63.980 61.300 -0.008 0.000 1.382 306 I CB -1.004 37.001 38.000 0.008 0.000 1.060 306 I HN 0.174 nan 8.210 nan 0.000 0.418 307 K N 1.212 121.592 120.400 -0.033 0.000 2.444 307 K HA 0.188 4.508 4.320 0.000 0.000 0.193 307 K C 1.017 177.562 176.600 -0.093 0.000 1.024 307 K CA 0.437 56.695 56.287 -0.048 0.000 1.077 307 K CB -1.142 31.350 32.500 -0.013 0.000 0.833 307 K HN 0.568 nan 8.250 nan 0.000 0.517 308 K N 0.611 120.899 120.400 -0.187 0.000 3.777 308 K HA -0.266 4.054 4.320 0.000 0.000 0.276 308 K C 0.160 176.768 176.600 0.014 0.000 0.877 308 K CA 0.863 56.878 56.287 -0.453 0.000 0.724 308 K CB -1.255 30.705 32.500 -0.900 0.000 1.589 308 K HN 0.776 nan 8.250 nan 0.000 0.444 309 E N 0.558 120.867 120.200 0.182 0.000 2.112 309 E HA -0.086 4.264 4.350 0.000 0.000 0.190 309 E C 0.239 176.989 176.600 0.250 0.000 0.979 309 E CA 0.773 57.276 56.400 0.171 0.000 0.814 309 E CB 0.171 29.925 29.700 0.089 0.000 0.762 309 E HN 0.320 nan 8.360 nan 0.000 0.460 310 Q N -0.425 119.595 119.800 0.366 0.000 2.275 310 Q HA 0.187 4.527 4.340 0.000 0.000 0.266 310 Q C -2.262 173.785 176.000 0.079 0.000 1.002 310 Q CA -1.885 54.060 55.803 0.237 0.000 0.761 310 Q CB 1.821 30.666 28.738 0.178 0.000 1.255 310 Q HN -0.083 nan 8.270 nan 0.000 0.446 311 P HA -0.129 nan 4.420 nan 0.000 0.216 311 P C 1.051 178.234 177.300 -0.194 0.000 1.150 311 P CA 1.328 64.035 63.100 -0.655 0.000 0.843 311 P CB 0.444 31.990 31.700 -0.257 0.000 0.787 312 S N -2.296 113.457 115.700 0.088 0.000 2.500 312 S HA -0.169 4.301 4.470 0.000 0.000 0.239 312 S C 1.644 176.571 174.600 0.544 0.000 0.989 312 S CA 1.184 59.561 58.200 0.294 0.000 0.951 312 S CB -0.741 62.561 63.200 0.169 0.000 0.759 312 S HN 0.408 nan 8.310 nan 0.000 0.523 313 H N -0.233 119.029 119.070 0.320 0.000 2.348 313 H HA 0.081 4.637 4.556 0.000 0.000 0.306 313 H C 1.969 177.542 175.328 0.408 0.000 1.034 313 H CA 0.729 57.059 56.048 0.470 0.000 1.395 313 H CB -0.435 29.524 29.762 0.328 0.000 1.495 313 H HN 0.381 nan 8.280 nan 0.000 0.616 314 Y N 0.861 121.410 120.300 0.415 0.000 2.333 314 Y HA 0.076 4.626 4.550 0.000 0.000 0.290 314 Y C 1.508 177.410 175.900 0.003 0.000 1.144 314 Y CA 0.864 59.102 58.100 0.230 0.000 1.228 314 Y CB -0.399 38.194 38.460 0.222 0.000 0.985 314 Y HN 0.053 nan 8.280 nan 0.000 0.542 315 K N -0.786 119.465 120.400 -0.249 0.000 2.486 315 K HA 0.006 4.326 4.320 0.000 0.000 0.194 315 K C 0.178 176.346 176.600 -0.720 0.000 1.033 315 K CA 0.931 56.936 56.287 -0.470 0.000 1.004 315 K CB -0.093 31.953 32.500 -0.756 0.000 0.798 315 K HN 0.496 nan 8.250 nan 0.000 0.495 316 Y N -2.237 117.990 120.300 -0.122 0.000 2.425 316 Y HA 0.085 4.635 4.550 0.000 0.000 0.261 316 Y C 1.962 177.430 175.900 -0.720 0.000 1.084 316 Y CA -0.436 57.507 58.100 -0.262 0.000 1.248 316 Y CB -0.169 38.227 38.460 -0.108 0.000 1.270 316 Y HN 0.132 nan 8.280 nan 0.000 0.524 317 H N 1.204 119.776 119.070 -0.830 0.000 2.252 317 H HA -0.235 4.321 4.556 0.000 0.000 0.292 317 H C 2.357 177.354 175.328 -0.552 0.000 1.082 317 H CA 1.780 57.296 56.048 -0.887 0.000 1.229 317 H CB 0.221 29.764 29.762 -0.366 0.000 1.353 317 H HN 0.214 nan 8.280 nan 0.000 0.488 318 E N 1.183 121.052 120.200 -0.552 0.000 2.070 318 E HA -0.240 4.110 4.350 0.000 0.000 0.197 318 E C 2.281 178.549 176.600 -0.553 0.000 1.004 318 E CA 1.642 57.418 56.400 -1.040 0.000 0.805 318 E CB -0.287 28.726 29.700 -1.146 0.000 0.744 318 E HN 0.482 nan 8.360 nan 0.000 0.451 319 K N -0.736 119.424 120.400 -0.400 0.000 2.147 319 K HA -0.150 4.171 4.320 0.000 0.000 0.205 319 K C 1.746 178.102 176.600 -0.407 0.000 1.049 319 K CA 1.269 57.354 56.287 -0.337 0.000 0.936 319 K CB -0.100 32.226 32.500 -0.289 0.000 0.722 319 K HN 0.254 nan 8.250 nan 0.000 0.446 320 H N -1.337 117.567 119.070 -0.277 0.000 2.586 320 H HA -0.033 4.523 4.556 0.000 0.000 0.273 320 H C 1.081 176.310 175.328 -0.164 0.000 0.997 320 H CA 0.134 56.028 56.048 -0.256 0.000 1.177 320 H CB 0.285 29.728 29.762 -0.531 0.000 1.471 320 H HN 0.275 nan 8.280 nan 0.000 0.538 321 Y N 2.339 122.604 120.300 -0.058 0.000 2.053 321 Y HA -0.308 4.242 4.550 0.000 0.000 0.277 321 Y C 2.531 178.493 175.900 0.103 0.000 1.159 321 Y CA 1.894 60.067 58.100 0.123 0.000 1.125 321 Y CB -0.470 38.156 38.460 0.276 0.000 0.969 321 Y HN 0.132 nan 8.280 nan 0.000 0.492 322 A N 0.481 123.189 122.820 -0.188 0.000 1.883 322 A HA -0.300 4.020 4.320 0.000 0.000 0.217 322 A C 2.349 179.844 177.584 -0.147 0.000 1.186 322 A CA 2.078 53.968 52.037 -0.244 0.000 0.624 322 A CB -1.300 17.687 19.000 -0.022 0.000 0.822 322 A HN 0.739 nan 8.150 nan 0.000 0.444 323 N N -0.202 118.488 118.700 -0.018 0.000 2.188 323 N HA -0.099 4.641 4.740 0.000 0.000 0.184 323 N C 1.909 177.520 175.510 0.167 0.000 1.018 323 N CA 1.083 54.203 53.050 0.116 0.000 0.858 323 N CB -0.162 38.470 38.487 0.241 0.000 0.989 323 N HN 0.414 nan 8.380 nan 0.000 0.426 324 A N 0.895 123.735 122.820 0.035 0.000 1.969 324 A HA 0.053 4.373 4.320 0.000 0.000 0.218 324 A C 2.316 179.915 177.584 0.024 0.000 1.169 324 A CA 1.470 53.510 52.037 0.005 0.000 0.635 324 A CB -0.664 18.204 19.000 -0.219 0.000 0.810 324 A HN 0.440 nan 8.150 nan 0.000 0.445 325 A N 0.057 122.780 122.820 -0.161 0.000 1.902 325 A HA -0.061 4.259 4.320 0.000 0.000 0.217 325 A C 1.965 179.519 177.584 -0.050 0.000 1.181 325 A CA 1.639 53.566 52.037 -0.183 0.000 0.623 325 A CB -0.424 18.341 19.000 -0.391 0.000 0.818 325 A HN 0.408 nan 8.150 nan 0.000 0.443 326 I N -1.661 118.911 120.570 0.003 0.000 2.353 326 I HA -0.127 4.043 4.170 0.000 0.000 0.248 326 I C 2.283 178.460 176.117 0.099 0.000 1.119 326 I CA 0.947 62.276 61.300 0.049 0.000 1.417 326 I CB -1.501 36.543 38.000 0.074 0.000 1.078 326 I HN 0.430 nan 8.210 nan 0.000 0.421 327 F N 2.455 122.418 119.950 0.022 0.000 2.161 327 F HA -0.203 4.324 4.527 0.000 0.000 0.300 327 F C 2.451 178.246 175.800 -0.007 0.000 1.089 327 F CA 1.570 59.590 58.000 0.032 0.000 1.282 327 F CB -0.164 38.927 39.000 0.153 0.000 1.010 327 F HN 0.043 nan 8.300 nan 0.000 0.485 328 A N -0.883 121.974 122.820 0.063 0.000 2.125 328 A HA -0.146 4.174 4.320 0.000 0.000 0.219 328 A C 1.598 179.113 177.584 -0.115 0.000 1.156 328 A CA 1.781 53.785 52.037 -0.056 0.000 0.671 328 A CB -0.614 18.358 19.000 -0.046 0.000 0.794 328 A HN 0.457 nan 8.150 nan 0.000 0.459 329 D N -0.816 119.526 120.400 -0.097 0.000 2.395 329 D HA 0.122 4.762 4.640 0.000 0.000 0.213 329 D C 0.399 176.635 176.300 -0.108 0.000 1.110 329 D CA 0.180 54.131 54.000 -0.083 0.000 0.835 329 D CB 0.335 41.111 40.800 -0.040 0.000 0.965 329 D HN 0.301 nan 8.370 nan 0.000 0.505 330 S N 0.320 115.905 115.700 -0.192 0.000 2.592 330 S HA 0.135 4.605 4.470 0.000 0.000 0.271 330 S C 1.012 175.493 174.600 -0.199 0.000 1.326 330 S CA -0.182 57.898 58.200 -0.199 0.000 1.024 330 S CB 1.131 64.138 63.200 -0.322 0.000 0.921 330 S HN -0.060 nan 8.310 nan 0.000 0.527 331 K N 2.138 122.464 120.400 -0.123 0.000 2.372 331 K HA 0.205 4.525 4.320 0.000 0.000 0.200 331 K C -0.245 176.297 176.600 -0.097 0.000 1.022 331 K CA 0.065 56.295 56.287 -0.096 0.000 1.125 331 K CB 0.064 32.538 32.500 -0.044 0.000 0.855 331 K HN 0.543 nan 8.250 nan 0.000 0.524 332 N N 0.575 119.191 118.700 -0.140 0.000 2.517 332 N HA 0.071 4.811 4.740 0.000 0.000 0.285 332 N C 0.301 175.659 175.510 -0.253 0.000 1.528 332 N CA -0.163 52.812 53.050 -0.127 0.000 0.892 332 N CB 0.854 39.336 38.487 -0.007 0.000 1.356 332 N HN 0.029 nan 8.380 nan 0.000 0.495 333 Q N 0.501 120.091 119.800 -0.349 0.000 2.077 333 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 333 Q C 1.692 177.610 176.000 -0.135 0.000 0.989 333 Q CA 1.553 57.096 55.803 -0.434 0.000 0.853 333 Q CB -0.007 28.401 28.738 -0.549 0.000 0.907 333 Q HN 0.216 nan 8.270 nan 0.000 0.418 334 K N 0.265 120.599 120.400 -0.109 0.000 2.026 334 K HA -0.122 4.198 4.320 0.000 0.000 0.208 334 K C 2.010 178.560 176.600 -0.084 0.000 1.048 334 K CA 1.923 58.174 56.287 -0.060 0.000 0.929 334 K CB -0.414 32.059 32.500 -0.044 0.000 0.713 334 K HN 0.107 nan 8.250 nan 0.000 0.439 335 T N 0.979 115.466 114.554 -0.110 0.000 2.788 335 T HA -0.082 4.268 4.350 0.000 0.000 0.268 335 T C 1.804 176.332 174.700 -0.286 0.000 1.044 335 T CA 1.595 63.634 62.100 -0.102 0.000 1.139 335 T CB -0.230 68.635 68.868 -0.007 0.000 0.867 335 T HN 0.160 nan 8.240 nan 0.000 0.454 336 I N 1.678 121.906 120.570 -0.570 0.000 2.179 336 I HA -0.198 3.972 4.170 0.000 0.000 0.242 336 I C 2.960 178.847 176.117 -0.383 0.000 1.088 336 I CA 1.193 61.944 61.300 -0.916 0.000 1.357 336 I CB -0.550 36.934 38.000 -0.859 0.000 1.051 336 I HN 0.453 nan 8.210 nan 0.000 0.409 337 C N -0.327 118.851 119.300 -0.203 0.000 2.432 337 C HA -0.078 4.382 4.460 0.000 0.000 0.280 337 C C 2.638 177.573 174.990 -0.091 0.000 1.353 337 C CA 0.076 59.009 59.018 -0.141 0.000 1.766 337 C CB -0.994 26.703 27.740 -0.071 0.000 1.924 337 C HN 0.492 nan 8.230 nan 0.000 0.509 338 Q N 1.071 120.830 119.800 -0.068 0.000 2.079 338 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 338 Q C 2.351 178.353 176.000 0.004 0.000 0.974 338 Q CA 2.022 57.812 55.803 -0.022 0.000 0.840 338 Q CB -0.589 28.149 28.738 -0.001 0.000 0.898 338 Q HN 0.892 nan 8.270 nan 0.000 0.430 339 Q N -0.464 119.353 119.800 0.030 0.000 2.124 339 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 339 Q C 1.840 177.868 176.000 0.047 0.000 0.977 339 Q CA 1.339 57.199 55.803 0.094 0.000 0.850 339 Q CB -0.008 28.883 28.738 0.254 0.000 0.901 339 Q HN 0.333 nan 8.270 nan 0.000 0.429 340 A N -0.128 122.687 122.820 -0.008 0.000 1.877 340 A HA -0.128 4.192 4.320 0.000 0.000 0.216 340 A C 2.195 179.754 177.584 -0.042 0.000 1.186 340 A CA 1.496 53.509 52.037 -0.039 0.000 0.620 340 A CB -0.779 18.155 19.000 -0.110 0.000 0.822 340 A HN 0.301 nan 8.150 nan 0.000 0.443 341 V N 0.694 120.581 119.914 -0.044 0.000 2.407 341 V HA -0.226 3.894 4.120 0.000 0.000 0.248 341 V C 2.088 178.169 176.094 -0.022 0.000 1.055 341 V CA 2.276 64.552 62.300 -0.040 0.000 1.049 341 V CB -0.788 31.013 31.823 -0.036 0.000 0.662 341 V HN 0.496 nan 8.190 nan 0.000 0.455 342 D N -0.225 120.172 120.400 -0.004 0.000 2.178 342 D HA -0.130 4.510 4.640 0.000 0.000 0.201 342 D C 2.257 178.560 176.300 0.004 0.000 0.980 342 D CA 1.703 55.706 54.000 0.006 0.000 0.842 342 D CB -0.288 40.526 40.800 0.023 0.000 0.948 342 D HN 0.393 nan 8.370 nan 0.000 0.472 343 T N 0.249 114.806 114.554 0.004 0.000 2.821 343 T HA -0.064 4.286 4.350 0.000 0.000 0.267 343 T C 2.222 176.915 174.700 -0.012 0.000 1.046 343 T CA 0.479 62.580 62.100 0.003 0.000 1.139 343 T CB -0.105 68.768 68.868 0.008 0.000 0.871 343 T HN -0.012 nan 8.240 nan 0.000 0.454 344 V N 1.468 121.366 119.914 -0.025 0.000 2.358 344 V HA -0.073 4.047 4.120 0.000 0.000 0.246 344 V C 2.430 178.509 176.094 -0.026 0.000 1.047 344 V CA 1.381 63.660 62.300 -0.036 0.000 1.035 344 V CB -0.603 31.186 31.823 -0.057 0.000 0.658 344 V HN 0.437 nan 8.190 nan 0.000 0.452 345 L N 0.097 121.308 121.223 -0.020 0.000 2.141 345 L HA -0.115 4.225 4.340 0.000 0.000 0.209 345 L C 2.690 179.555 176.870 -0.008 0.000 1.094 345 L CA 1.395 56.227 54.840 -0.013 0.000 0.763 345 L CB -0.758 41.295 42.059 -0.009 0.000 0.908 345 L HN 0.350 nan 8.230 nan 0.000 0.437 346 A N 0.216 123.034 122.820 -0.005 0.000 1.930 346 A HA -0.234 4.086 4.320 0.000 0.000 0.217 346 A C 2.310 179.891 177.584 -0.004 0.000 1.175 346 A CA 1.878 53.915 52.037 -0.001 0.000 0.627 346 A CB -0.344 18.658 19.000 0.003 0.000 0.815 346 A HN 0.230 nan 8.150 nan 0.000 0.443 347 K N 0.504 120.900 120.400 -0.008 0.000 2.057 347 K HA -0.083 4.237 4.320 0.000 0.000 0.207 347 K C 1.810 178.404 176.600 -0.010 0.000 1.049 347 K CA 1.943 58.224 56.287 -0.009 0.000 0.931 347 K CB -0.305 32.187 32.500 -0.014 0.000 0.714 347 K HN 0.467 nan 8.250 nan 0.000 0.440 348 K N -0.219 120.174 120.400 -0.012 0.000 2.147 348 K HA -0.148 4.172 4.320 0.000 0.000 0.205 348 K C 2.224 178.820 176.600 -0.007 0.000 1.049 348 K CA 1.292 57.573 56.287 -0.010 0.000 0.936 348 K CB -0.139 32.354 32.500 -0.012 0.000 0.722 348 K HN -0.001 nan 8.250 nan 0.000 0.446 349 R N 1.330 121.826 120.500 -0.006 0.000 2.066 349 R HA -0.085 4.255 4.340 0.000 0.000 0.232 349 R C 1.937 178.234 176.300 -0.005 0.000 1.131 349 R CA 1.363 57.460 56.100 -0.005 0.000 0.955 349 R CB -0.793 29.506 30.300 -0.003 0.000 0.851 349 R HN -0.054 nan 8.270 nan 0.000 0.432 350 V N 1.506 121.417 119.914 -0.005 0.000 2.287 350 V HA -0.263 3.857 4.120 0.000 0.000 0.248 350 V C 1.745 177.836 176.094 -0.006 0.000 1.053 350 V CA 2.338 64.635 62.300 -0.005 0.000 1.027 350 V CB -0.629 31.192 31.823 -0.004 0.000 0.646 350 V HN 0.359 nan 8.190 nan 0.000 0.447 351 D N 0.470 120.867 120.400 -0.006 0.000 2.123 351 D HA -0.146 4.495 4.640 0.000 0.000 0.196 351 D C 2.431 178.730 176.300 -0.002 0.000 0.992 351 D CA 1.869 55.866 54.000 -0.005 0.000 0.833 351 D CB -0.392 40.405 40.800 -0.006 0.000 0.954 351 D HN 0.609 nan 8.370 nan 0.000 0.455 352 S N -0.205 115.494 115.700 -0.001 0.000 2.419 352 S HA -0.083 4.387 4.470 0.000 0.000 0.233 352 S C 2.019 176.613 174.600 -0.011 0.000 1.016 352 S CA 0.642 58.842 58.200 -0.001 0.000 0.974 352 S CB -0.373 62.823 63.200 -0.007 0.000 0.786 352 S HN 0.262 nan 8.310 nan 0.000 0.492 353 L N -0.247 120.969 121.223 -0.011 0.000 2.463 353 L HA 0.266 4.606 4.340 0.000 0.000 0.219 353 L C 2.520 179.382 176.870 -0.014 0.000 1.088 353 L CA 0.409 55.241 54.840 -0.014 0.000 0.849 353 L CB -0.122 41.930 42.059 -0.012 0.000 1.012 353 L HN 0.324 nan 8.230 nan 0.000 0.468 354 Q N -0.640 119.153 119.800 -0.012 0.000 2.316 354 Q HA 0.278 4.618 4.340 0.000 0.000 0.235 354 Q C 0.285 176.277 176.000 -0.014 0.000 0.863 354 Q CA -0.053 55.743 55.803 -0.012 0.000 0.939 354 Q CB 1.109 29.842 28.738 -0.009 0.000 1.108 354 Q HN 0.350 nan 8.270 nan 0.000 0.522 355 L N 1.709 122.925 121.223 -0.012 0.000 2.421 355 L HA 0.267 4.607 4.340 0.000 0.000 0.263 355 L C 0.756 177.615 176.870 -0.018 0.000 1.122 355 L CA -0.606 54.226 54.840 -0.014 0.000 0.804 355 L CB 1.008 43.060 42.059 -0.011 0.000 1.150 355 L HN 0.083 nan 8.230 nan 0.000 0.457 356 T N -1.955 112.584 114.554 -0.026 0.000 2.828 356 T HA 0.200 4.550 4.350 0.000 0.000 0.290 356 T C 1.113 175.802 174.700 -0.019 0.000 1.019 356 T CA -0.606 61.471 62.100 -0.038 0.000 1.031 356 T CB 0.925 69.760 68.868 -0.054 0.000 1.001 356 T HN 0.517 nan 8.240 nan 0.000 0.531 357 R N 0.338 120.828 120.500 -0.016 0.000 2.152 357 R HA -0.091 4.249 4.340 0.000 0.000 0.232 357 R C 2.367 178.706 176.300 0.065 0.000 1.117 357 R CA 1.551 57.700 56.100 0.082 0.000 0.981 357 R CB -0.285 30.037 30.300 0.036 0.000 0.870 357 R HN 0.902 nan 8.270 nan 0.000 0.451 358 E N 1.335 121.513 120.200 -0.035 0.000 2.106 358 E HA -0.198 4.152 4.350 0.000 0.000 0.192 358 E C 1.810 178.342 176.600 -0.113 0.000 0.984 358 E CA 1.006 57.355 56.400 -0.086 0.000 0.806 358 E CB 0.165 29.815 29.700 -0.083 0.000 0.750 358 E HN 0.355 nan 8.360 nan 0.000 0.458 359 Q N -0.179 119.577 119.800 -0.073 0.000 2.124 359 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 359 Q C 2.246 178.187 176.000 -0.098 0.000 0.977 359 Q CA 1.630 57.391 55.803 -0.070 0.000 0.850 359 Q CB -0.088 28.626 28.738 -0.040 0.000 0.901 359 Q HN 0.413 nan 8.270 nan 0.000 0.429 360 M N 0.167 119.715 119.600 -0.088 0.000 2.086 360 M HA -0.183 4.297 4.480 0.000 0.000 0.261 360 M C 2.208 178.316 176.300 -0.320 0.000 1.067 360 M CA 1.344 56.569 55.300 -0.126 0.000 1.116 360 M CB -0.252 32.355 32.600 0.011 0.000 1.348 360 M HN 0.259 nan 8.290 nan 0.000 0.407 361 L N -0.367 120.576 121.223 -0.467 0.000 2.083 361 L HA -0.199 4.141 4.340 0.000 0.000 0.209 361 L C 2.300 178.801 176.870 -0.616 0.000 1.083 361 L CA 1.507 55.921 54.840 -0.711 0.000 0.752 361 L CB -0.511 41.108 42.059 -0.732 0.000 0.899 361 L HN 0.359 nan 8.230 nan 0.000 0.433 362 T N -0.144 114.175 114.554 -0.393 0.000 2.746 362 T HA -0.146 4.204 4.350 0.000 0.000 0.267 362 T C 1.608 176.259 174.700 -0.081 0.000 1.039 362 T CA 1.426 63.396 62.100 -0.217 0.000 1.142 362 T CB -0.209 68.600 68.868 -0.098 0.000 0.866 362 T HN 0.351 nan 8.240 nan 0.000 0.444 363 N N 0.904 119.547 118.700 -0.095 0.000 2.166 363 N HA -0.064 4.676 4.740 0.000 0.000 0.186 363 N C 1.986 177.487 175.510 -0.015 0.000 1.019 363 N CA 0.895 53.921 53.050 -0.040 0.000 0.856 363 N CB -0.332 38.124 38.487 -0.051 0.000 0.993 363 N HN 0.206 nan 8.380 nan 0.000 0.426 364 R N 0.541 121.005 120.500 -0.060 0.000 2.073 364 R HA 0.011 4.351 4.340 0.000 0.000 0.234 364 R C 1.787 178.202 176.300 0.192 0.000 1.134 364 R CA 1.111 57.218 56.100 0.012 0.000 0.952 364 R CB -0.865 29.389 30.300 -0.076 0.000 0.850 364 R HN 0.063 nan 8.270 nan 0.000 0.433 365 F N 1.163 121.077 119.950 -0.060 0.000 2.134 365 F HA -0.106 4.421 4.527 0.000 0.000 0.299 365 F C 2.031 177.818 175.800 -0.023 0.000 1.097 365 F CA 1.095 59.081 58.000 -0.023 0.000 1.264 365 F CB -0.912 38.106 39.000 0.030 0.000 1.001 365 F HN 0.149 nan 8.300 nan 0.000 0.479 366 N N 0.336 119.148 118.700 0.187 0.000 2.223 366 N HA -0.152 4.588 4.740 0.000 0.000 0.185 366 N C 1.402 176.952 175.510 0.066 0.000 1.016 366 N CA 1.316 54.430 53.050 0.107 0.000 0.863 366 N CB -0.358 38.178 38.487 0.082 0.000 0.983 366 N HN 0.269 nan 8.380 nan 0.000 0.429 367 D N 0.783 121.216 120.400 0.054 0.000 2.149 367 D HA -0.027 4.613 4.640 0.000 0.000 0.201 367 D C 2.180 178.482 176.300 0.004 0.000 0.972 367 D CA 0.372 54.387 54.000 0.025 0.000 0.835 367 D CB -0.117 40.691 40.800 0.013 0.000 0.966 367 D HN 0.246 nan 8.370 nan 0.000 0.476 368 L N 0.280 121.501 121.223 -0.003 0.000 2.056 368 L HA -0.086 4.254 4.340 0.000 0.000 0.207 368 L C 2.519 179.324 176.870 -0.109 0.000 1.078 368 L CA 0.563 55.363 54.840 -0.066 0.000 0.749 368 L CB -0.326 41.674 42.059 -0.099 0.000 0.901 368 L HN 0.018 nan 8.230 nan 0.000 0.433 369 L N -0.453 120.716 121.223 -0.089 0.000 2.131 369 L HA -0.216 4.124 4.340 0.000 0.000 0.210 369 L C 2.177 179.084 176.870 0.062 0.000 1.092 369 L CA 0.916 55.703 54.840 -0.088 0.000 0.759 369 L CB -0.595 41.459 42.059 -0.008 0.000 0.903 369 L HN 0.297 nan 8.230 nan 0.000 0.435 370 D N -0.192 120.240 120.400 0.054 0.000 2.117 370 D HA -0.179 4.461 4.640 0.000 0.000 0.198 370 D C 2.227 178.551 176.300 0.041 0.000 0.982 370 D CA 0.975 55.018 54.000 0.071 0.000 0.828 370 D CB -0.107 40.721 40.800 0.047 0.000 0.967 370 D HN 0.196 nan 8.370 nan 0.000 0.464 371 R N 0.038 120.528 120.500 -0.017 0.000 2.096 371 R HA -0.045 4.295 4.340 0.000 0.000 0.235 371 R C 2.317 178.542 176.300 -0.125 0.000 1.127 371 R CA 0.930 56.987 56.100 -0.071 0.000 0.968 371 R CB -0.077 30.161 30.300 -0.103 0.000 0.861 371 R HN 0.141 nan 8.270 nan 0.000 0.440 372 M N 0.381 119.918 119.600 -0.105 0.000 2.132 372 M HA -0.159 4.321 4.480 0.000 0.000 0.263 372 M C 1.508 177.970 176.300 0.272 0.000 1.065 372 M CA 1.463 56.723 55.300 -0.066 0.000 1.122 372 M CB -0.169 32.314 32.600 -0.196 0.000 1.365 372 M HN 0.067 nan 8.290 nan 0.000 0.411 373 D N 0.782 121.400 120.400 0.362 0.000 2.133 373 D HA -0.152 4.488 4.640 0.000 0.000 0.195 373 D C 1.864 178.268 176.300 0.174 0.000 0.997 373 D CA 1.483 55.692 54.000 0.347 0.000 0.840 373 D CB -0.272 40.670 40.800 0.237 0.000 0.947 373 D HN 0.390 nan 8.370 nan 0.000 0.452 374 I N 0.206 120.825 120.570 0.081 0.000 2.193 374 I HA -0.209 3.961 4.170 0.000 0.000 0.240 374 I C 2.580 178.665 176.117 -0.053 0.000 1.084 374 I CA 0.619 61.941 61.300 0.036 0.000 1.365 374 I CB -0.215 37.809 38.000 0.040 0.000 1.064 374 I HN -0.101 nan 8.210 nan 0.000 0.410 375 M N 0.086 119.549 119.600 -0.227 0.000 2.089 375 M HA -0.238 4.242 4.480 0.000 0.000 0.257 375 M C 1.469 177.512 176.300 -0.430 0.000 1.071 375 M CA 2.132 57.140 55.300 -0.487 0.000 1.096 375 M CB -0.452 31.496 32.600 -1.087 0.000 1.330 375 M HN 0.116 nan 8.290 nan 0.000 0.403 376 F N -0.151 119.817 119.950 0.030 0.000 2.645 376 F HA 0.345 4.872 4.527 0.000 0.000 0.300 376 F C 1.365 177.199 175.800 0.056 0.000 1.115 376 F CA -0.586 57.454 58.000 0.066 0.000 1.355 376 F CB -1.027 38.068 39.000 0.158 0.000 1.026 376 F HN -0.058 nan 8.300 nan 0.000 0.536 377 G N -0.334 108.550 108.800 0.141 0.000 2.531 377 G HA2 0.326 4.286 3.960 0.000 0.000 0.313 377 G HA3 0.326 4.286 3.960 0.000 0.000 0.313 377 G C 0.882 175.816 174.900 0.057 0.000 1.238 377 G CA 0.026 45.179 45.100 0.089 0.000 0.994 377 G HN 0.146 nan 8.290 nan 0.000 0.493 378 S N -1.515 114.204 115.700 0.032 0.000 2.419 378 S HA -0.185 4.285 4.470 0.000 0.000 0.235 378 S C 1.864 176.469 174.600 0.008 0.000 1.019 378 S CA 2.058 60.268 58.200 0.016 0.000 0.982 378 S CB -0.559 62.641 63.200 -0.001 0.000 0.789 378 S HN 0.951 nan 8.310 nan 0.000 0.490 379 T N -1.989 112.570 114.554 0.009 0.000 3.105 379 T HA 0.489 4.839 4.350 0.000 0.000 0.253 379 T C 0.761 175.471 174.700 0.018 0.000 1.047 379 T CA 0.002 62.101 62.100 -0.002 0.000 0.944 379 T CB 0.112 68.963 68.868 -0.029 0.000 1.016 379 T HN 0.431 nan 8.240 nan 0.000 0.544 380 G N 0.769 109.580 108.800 0.019 0.000 2.502 380 G HA2 0.472 4.432 3.960 0.000 0.000 0.305 380 G HA3 0.472 4.432 3.960 0.000 0.000 0.305 380 G C 0.383 175.288 174.900 0.009 0.000 1.190 380 G CA -0.324 44.774 45.100 -0.003 0.000 0.933 380 G HN 0.368 nan 8.290 nan 0.000 0.503 381 S N -1.451 114.249 115.700 -0.001 0.000 2.749 381 S HA 0.571 5.041 4.470 0.000 0.000 0.246 381 S C 0.568 175.208 174.600 0.067 0.000 1.023 381 S CA 0.187 58.409 58.200 0.036 0.000 1.012 381 S CB 0.501 63.725 63.200 0.039 0.000 0.942 381 S HN 1.002 nan 8.310 nan 0.000 0.531 382 A N 1.425 124.264 122.820 0.033 0.000 2.306 382 A HA 0.622 4.942 4.320 0.000 0.000 0.314 382 A C -0.549 177.231 177.584 0.327 0.000 1.164 382 A CA -0.461 51.658 52.037 0.137 0.000 0.822 382 A CB 0.615 19.465 19.000 -0.251 0.000 1.130 382 A HN 0.274 nan 8.150 nan 0.000 0.496 383 D N 2.375 123.047 120.400 0.453 0.000 2.373 383 D HA 0.185 4.825 4.640 0.000 0.000 0.227 383 D C 0.858 177.493 176.300 0.559 0.000 1.091 383 D CA -0.430 53.806 54.000 0.393 0.000 0.840 383 D CB 0.933 41.861 40.800 0.213 0.000 1.060 383 D HN 0.327 nan 8.370 nan 0.000 0.502 384 I N 4.105 124.927 120.570 0.421 0.000 2.399 384 I HA -0.202 3.968 4.170 0.000 0.000 0.254 384 I C 1.866 178.199 176.117 0.360 0.000 1.146 384 I CA 1.558 62.932 61.300 0.124 0.000 1.412 384 I CB -0.059 37.874 38.000 -0.112 0.000 1.076 384 I HN 0.581 nan 8.210 nan 0.000 0.432 385 E N 0.202 120.638 120.200 0.394 0.000 2.106 385 E HA -0.237 4.114 4.350 0.000 0.000 0.192 385 E C 2.005 178.741 176.600 0.226 0.000 0.984 385 E CA 1.201 57.846 56.400 0.409 0.000 0.806 385 E CB -0.136 29.733 29.700 0.282 0.000 0.750 385 E HN 0.629 nan 8.360 nan 0.000 0.458 386 E N -0.574 119.737 120.200 0.185 0.000 2.150 386 E HA -0.167 4.184 4.350 0.000 0.000 0.193 386 E C 1.569 178.282 176.600 0.188 0.000 0.985 386 E CA 0.967 57.419 56.400 0.088 0.000 0.814 386 E CB -0.082 29.547 29.700 -0.118 0.000 0.752 386 E HN 0.433 nan 8.360 nan 0.000 0.466 387 W N 0.008 121.420 121.300 0.187 0.000 2.453 387 W HA -0.033 4.627 4.660 0.000 0.000 0.289 387 W C 2.145 178.687 176.519 0.038 0.000 1.215 387 W CA 0.394 57.836 57.345 0.162 0.000 1.297 387 W CB -0.130 29.472 29.460 0.237 0.000 1.113 387 W HN 0.056 nan 8.180 nan 0.000 0.551 388 M N -0.017 119.632 119.600 0.082 0.000 2.229 388 M HA -0.040 4.440 4.480 0.000 0.000 0.264 388 M C 2.142 178.425 176.300 -0.028 0.000 1.063 388 M CA 1.559 56.748 55.300 -0.186 0.000 1.114 388 M CB -1.798 30.317 32.600 -0.807 0.000 1.387 388 M HN 0.075 nan 8.290 nan 0.000 0.420 389 A N -0.111 122.748 122.820 0.066 0.000 1.972 389 A HA 0.006 4.327 4.320 0.000 0.000 0.219 389 A C 2.387 180.054 177.584 0.137 0.000 1.169 389 A CA 1.826 53.943 52.037 0.134 0.000 0.635 389 A CB -1.264 17.910 19.000 0.291 0.000 0.810 389 A HN 0.504 nan 8.150 nan 0.000 0.446 390 G N -0.620 108.236 108.800 0.095 0.000 2.402 390 G HA2 -0.064 3.896 3.960 0.000 0.000 0.216 390 G HA3 -0.064 3.896 3.960 0.000 0.000 0.216 390 G C 1.488 176.499 174.900 0.185 0.000 1.162 390 G CA 1.094 46.229 45.100 0.059 0.000 0.777 390 G HN 0.290 nan 8.290 nan 0.000 0.539 391 V N 1.636 121.656 119.914 0.177 0.000 2.332 391 V HA -0.175 3.945 4.120 0.000 0.000 0.248 391 V C 3.335 179.619 176.094 0.317 0.000 1.055 391 V CA 2.092 64.529 62.300 0.228 0.000 1.038 391 V CB -0.857 31.040 31.823 0.124 0.000 0.651 391 V HN 0.475 nan 8.190 nan 0.000 0.450 392 A N -1.095 121.889 122.820 0.274 0.000 1.877 392 A HA -0.295 4.025 4.320 0.000 0.000 0.216 392 A C 1.976 179.687 177.584 0.212 0.000 1.186 392 A CA 2.093 54.234 52.037 0.174 0.000 0.620 392 A CB -0.960 18.006 19.000 -0.056 0.000 0.822 392 A HN 0.731 nan 8.150 nan 0.000 0.443 393 W N 0.471 121.801 121.300 0.051 0.000 2.355 393 W HA -0.143 4.517 4.660 0.000 0.000 0.309 393 W C 1.834 178.389 176.519 0.061 0.000 1.206 393 W CA 1.874 59.241 57.345 0.036 0.000 1.284 393 W CB -0.282 29.165 29.460 -0.021 0.000 1.145 393 W HN 0.252 nan 8.180 nan 0.000 0.502 394 L N -0.628 120.881 121.223 0.477 0.000 2.079 394 L HA -0.293 4.047 4.340 0.000 0.000 0.210 394 L C 2.639 179.561 176.870 0.088 0.000 1.081 394 L CA 1.494 56.519 54.840 0.309 0.000 0.752 394 L CB -1.079 41.179 42.059 0.331 0.000 0.896 394 L HN 0.165 nan 8.230 nan 0.000 0.433 395 H N -1.241 117.869 119.070 0.066 0.000 2.561 395 H HA -0.081 4.475 4.556 0.000 0.000 0.278 395 H C 1.532 176.822 175.328 -0.062 0.000 1.014 395 H CA 0.902 56.962 56.048 0.019 0.000 1.211 395 H CB 0.406 30.256 29.762 0.145 0.000 1.365 395 H HN 0.418 nan 8.280 nan 0.000 0.594 396 C N 0.089 119.310 119.300 -0.132 0.000 3.038 396 C HA 0.071 4.531 4.460 0.000 0.000 0.279 396 C C 2.330 177.127 174.990 -0.321 0.000 1.276 396 C CA -0.438 58.465 59.018 -0.191 0.000 1.697 396 C CB -0.627 27.025 27.740 -0.146 0.000 2.032 396 C HN 0.430 nan 8.230 nan 0.000 0.636 397 L N 0.193 121.170 121.223 -0.409 0.000 2.179 397 L HA 0.285 4.625 4.340 0.000 0.000 0.208 397 L C 0.087 176.767 176.870 -0.317 0.000 1.096 397 L CA 2.086 56.676 54.840 -0.417 0.000 0.779 397 L CB 0.024 41.885 42.059 -0.330 0.000 0.922 397 L HN 0.099 nan 8.230 nan 0.000 0.443 398 L N -1.335 119.704 121.223 -0.307 0.000 2.424 398 L HA 0.536 4.876 4.340 0.000 0.000 0.258 398 L C -2.385 174.313 176.870 -0.287 0.000 0.995 398 L CA -1.490 53.155 54.840 -0.326 0.000 0.821 398 L CB 1.080 42.911 42.059 -0.380 0.000 1.383 398 L HN -0.241 nan 8.230 nan 0.000 0.410 399 P HA 0.210 nan 4.420 nan 0.000 0.271 399 P C -0.810 176.365 177.300 -0.209 0.000 1.218 399 P CA -0.403 62.578 63.100 -0.198 0.000 0.780 399 P CB 0.295 31.909 31.700 -0.143 0.000 0.901 400 K N 0.669 120.941 120.400 -0.213 0.000 3.311 400 K HA -0.258 4.062 4.320 0.000 0.000 0.270 400 K C 0.850 177.328 176.600 -0.203 0.000 0.927 400 K CA 0.060 56.244 56.287 -0.172 0.000 0.706 400 K CB -1.325 31.136 32.500 -0.065 0.000 1.418 400 K HN 0.375 nan 8.250 nan 0.000 0.459 401 M N 2.071 121.430 119.600 -0.401 0.000 2.082 401 M HA -0.218 4.262 4.480 0.000 0.000 0.258 401 M C 1.862 178.119 176.300 -0.071 0.000 1.069 401 M CA 2.507 57.652 55.300 -0.258 0.000 1.102 401 M CB -0.200 32.196 32.600 -0.341 0.000 1.336 401 M HN 0.440 nan 8.290 nan 0.000 0.404 402 D N -1.791 118.573 120.400 -0.059 0.000 2.178 402 D HA -0.132 4.508 4.640 0.000 0.000 0.201 402 D C 1.607 177.976 176.300 0.114 0.000 0.980 402 D CA 1.715 55.738 54.000 0.037 0.000 0.842 402 D CB -0.573 40.170 40.800 -0.095 0.000 0.948 402 D HN 0.425 nan 8.370 nan 0.000 0.472 403 S N 0.027 115.777 115.700 0.084 0.000 2.387 403 S HA -0.035 4.436 4.470 0.000 0.000 0.226 403 S C 2.321 177.061 174.600 0.233 0.000 1.026 403 S CA 0.362 58.657 58.200 0.159 0.000 0.972 403 S CB -0.011 63.247 63.200 0.096 0.000 0.814 403 S HN 0.170 nan 8.310 nan 0.000 0.477 404 V N 1.575 121.592 119.914 0.172 0.000 2.295 404 V HA -0.143 3.977 4.120 0.000 0.000 0.246 404 V C 2.310 178.593 176.094 0.314 0.000 1.049 404 V CA 1.472 63.931 62.300 0.265 0.000 1.024 404 V CB -0.697 31.214 31.823 0.147 0.000 0.648 404 V HN 0.331 nan 8.190 nan 0.000 0.447 405 V N -0.913 119.135 119.914 0.223 0.000 2.295 405 V HA -0.303 3.817 4.120 0.000 0.000 0.246 405 V C 2.206 178.454 176.094 0.257 0.000 1.049 405 V CA 2.500 64.933 62.300 0.221 0.000 1.024 405 V CB -0.832 31.107 31.823 0.193 0.000 0.648 405 V HN 0.650 nan 8.190 nan 0.000 0.447 406 Y N 1.606 121.994 120.300 0.146 0.000 2.128 406 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 406 Y C 2.376 178.350 175.900 0.122 0.000 1.154 406 Y CA 2.149 60.315 58.100 0.109 0.000 1.149 406 Y CB -0.434 38.069 38.460 0.072 0.000 0.976 406 Y HN 0.325 nan 8.280 nan 0.000 0.505 407 D N -0.449 120.066 120.400 0.191 0.000 2.144 407 D HA -0.204 4.436 4.640 0.000 0.000 0.199 407 D C 1.997 178.352 176.300 0.092 0.000 0.984 407 D CA 1.315 55.420 54.000 0.175 0.000 0.834 407 D CB -0.735 40.329 40.800 0.439 0.000 0.955 407 D HN 0.427 nan 8.370 nan 0.000 0.465 408 F N 1.428 121.253 119.950 -0.209 0.000 2.102 408 F HA -0.121 4.406 4.527 0.000 0.000 0.298 408 F C 2.110 177.674 175.800 -0.394 0.000 1.105 408 F CA 1.101 58.651 58.000 -0.750 0.000 1.239 408 F CB -0.364 38.196 39.000 -0.734 0.000 0.991 408 F HN -0.122 nan 8.300 nan 0.000 0.474 409 L N 0.033 121.132 121.223 -0.207 0.000 2.042 409 L HA -0.258 4.082 4.340 0.000 0.000 0.210 409 L C 2.580 179.291 176.870 -0.265 0.000 1.076 409 L CA 1.308 56.023 54.840 -0.209 0.000 0.749 409 L CB -0.827 41.187 42.059 -0.075 0.000 0.893 409 L HN 0.039 nan 8.230 nan 0.000 0.432 410 K N -0.415 119.797 120.400 -0.314 0.000 2.057 410 K HA -0.186 4.134 4.320 0.000 0.000 0.207 410 K C 2.230 178.768 176.600 -0.104 0.000 1.049 410 K CA 1.491 57.658 56.287 -0.199 0.000 0.931 410 K CB -1.070 31.231 32.500 -0.331 0.000 0.714 410 K HN 0.384 nan 8.250 nan 0.000 0.440 411 C N 1.072 120.249 119.300 -0.206 0.000 2.429 411 C HA -0.089 4.371 4.460 0.000 0.000 0.277 411 C C 2.628 177.458 174.990 -0.266 0.000 1.262 411 C CA 0.685 59.605 59.018 -0.165 0.000 1.733 411 C CB -0.614 27.051 27.740 -0.125 0.000 2.010 411 C HN 0.375 nan 8.230 nan 0.000 0.483 412 M N 0.178 119.485 119.600 -0.488 0.000 2.175 412 M HA -0.038 4.442 4.480 0.000 0.000 0.264 412 M C 2.336 178.455 176.300 -0.302 0.000 1.063 412 M CA 1.366 56.369 55.300 -0.496 0.000 1.119 412 M CB -1.772 30.509 32.600 -0.533 0.000 1.377 412 M HN 0.455 nan 8.290 nan 0.000 0.415 413 V N -0.483 119.378 119.914 -0.088 0.000 2.323 413 V HA -0.263 3.857 4.120 0.000 0.000 0.244 413 V C 2.147 178.203 176.094 -0.063 0.000 1.041 413 V CA 1.680 63.974 62.300 -0.009 0.000 1.025 413 V CB -0.561 31.279 31.823 0.029 0.000 0.656 413 V HN 0.290 nan 8.190 nan 0.000 0.451 414 Y N 0.911 121.137 120.300 -0.125 0.000 2.224 414 Y HA -0.080 4.470 4.550 0.000 0.000 0.289 414 Y C 1.748 177.590 175.900 -0.097 0.000 1.146 414 Y CA 1.417 59.464 58.100 -0.088 0.000 1.182 414 Y CB -0.679 37.744 38.460 -0.062 0.000 0.983 414 Y HN 0.564 nan 8.280 nan 0.000 0.524 415 N N 0.433 119.134 118.700 0.002 0.000 2.725 415 N HA -0.234 4.506 4.740 0.000 0.000 0.251 415 N C -0.964 174.552 175.510 0.010 0.000 1.031 415 N CA -0.227 52.785 53.050 -0.064 0.000 0.720 415 N CB -1.114 37.291 38.487 -0.137 0.000 0.930 415 N HN 0.231 nan 8.380 nan 0.000 0.543 416 I N 1.108 121.719 120.570 0.067 0.000 2.533 416 I HA 0.119 4.289 4.170 0.000 0.000 0.284 416 I C -1.776 174.386 176.117 0.075 0.000 1.109 416 I CA -1.553 59.796 61.300 0.081 0.000 1.412 416 I CB 0.547 38.609 38.000 0.104 0.000 1.396 416 I HN 0.065 nan 8.210 nan 0.000 0.543 417 P HA -0.119 nan 4.420 nan 0.000 0.260 417 P C 0.167 177.514 177.300 0.078 0.000 1.172 417 P CA 0.434 63.573 63.100 0.065 0.000 0.760 417 P CB 0.281 32.008 31.700 0.045 0.000 0.773 418 K N 1.432 121.890 120.400 0.098 0.000 3.349 418 K HA -0.241 4.080 4.320 0.000 0.000 0.310 418 K C -0.204 176.472 176.600 0.126 0.000 1.267 418 K CA 1.278 57.625 56.287 0.099 0.000 0.920 418 K CB -0.810 31.723 32.500 0.055 0.000 1.240 418 K HN 0.476 nan 8.250 nan 0.000 0.453 419 K N -0.070 120.418 120.400 0.147 0.000 3.165 419 K HA 0.196 4.516 4.320 0.000 0.000 0.206 419 K C 0.201 176.921 176.600 0.200 0.000 1.123 419 K CA -0.343 56.044 56.287 0.167 0.000 0.978 419 K CB 0.619 33.189 32.500 0.117 0.000 0.749 419 K HN 0.145 nan 8.250 nan 0.000 0.454 420 R N -0.443 120.206 120.500 0.248 0.000 2.404 420 R HA 0.174 4.514 4.340 0.000 0.000 0.237 420 R C -0.213 176.163 176.300 0.126 0.000 0.907 420 R CA 0.037 56.231 56.100 0.156 0.000 1.063 420 R CB 0.476 30.844 30.300 0.114 0.000 1.134 420 R HN 0.020 nan 8.270 nan 0.000 0.529 421 Y N -0.421 120.110 120.300 0.385 0.000 2.393 421 Y HA 0.318 4.868 4.550 0.000 0.000 0.341 421 Y C -0.572 175.734 175.900 0.676 0.000 0.988 421 Y CA -1.152 57.251 58.100 0.505 0.000 1.078 421 Y CB 1.286 40.096 38.460 0.584 0.000 1.203 421 Y HN -0.112 nan 8.280 nan 0.000 0.453 422 W N 4.467 125.960 121.300 0.322 0.000 2.551 422 W HA 0.570 5.230 4.660 0.000 0.000 0.330 422 W C -1.204 175.339 176.519 0.039 0.000 1.063 422 W CA -1.226 56.275 57.345 0.260 0.000 1.222 422 W CB 1.390 31.098 29.460 0.413 0.000 1.349 422 W HN 0.222 nan 8.180 nan 0.000 0.536 423 L N 4.444 125.745 121.223 0.131 0.000 2.296 423 L HA 0.591 4.931 4.340 0.000 0.000 0.286 423 L C -1.421 175.682 176.870 0.389 0.000 1.023 423 L CA -0.563 54.206 54.840 -0.118 0.000 0.812 423 L CB 0.228 41.955 42.059 -0.555 0.000 1.223 423 L HN 0.086 nan 8.230 nan 0.000 0.421 424 F N 4.948 124.936 119.950 0.064 0.000 2.385 424 F HA 0.553 5.080 4.527 0.000 0.000 0.360 424 F C 0.255 176.088 175.800 0.055 0.000 1.122 424 F CA -0.821 57.279 58.000 0.167 0.000 1.090 424 F CB 1.017 40.000 39.000 -0.028 0.000 1.150 424 F HN 0.451 nan 8.300 nan 0.000 0.472 425 K N 1.524 122.112 120.400 0.312 0.000 2.371 425 K HA 0.822 5.142 4.320 0.000 0.000 0.251 425 K C -0.394 176.310 176.600 0.173 0.000 0.934 425 K CA -0.650 55.741 56.287 0.173 0.000 0.798 425 K CB 2.508 35.085 32.500 0.129 0.000 1.204 425 K HN 0.832 nan 8.250 nan 0.000 0.427 426 G N 2.509 111.362 108.800 0.088 0.000 2.321 426 G HA2 0.188 4.149 3.960 0.000 0.000 0.298 426 G HA3 0.188 4.149 3.960 0.000 0.000 0.298 426 G C -3.308 171.598 174.900 0.010 0.000 1.385 426 G CA -0.974 44.167 45.100 0.069 0.000 0.856 426 G HN 0.361 nan 8.290 nan 0.000 0.584 427 P HA 0.397 nan 4.420 nan 0.000 0.274 427 P C 0.344 177.628 177.300 -0.026 0.000 1.260 427 P CA -0.533 62.550 63.100 -0.027 0.000 0.793 427 P CB 0.510 32.194 31.700 -0.027 0.000 1.048 428 I N 0.877 121.427 120.570 -0.032 0.000 2.710 428 I HA -0.093 4.077 4.170 0.000 0.000 0.286 428 I C 0.275 176.377 176.117 -0.025 0.000 1.181 428 I CA 0.823 62.107 61.300 -0.027 0.000 1.430 428 I CB -0.465 37.520 38.000 -0.026 0.000 1.367 428 I HN 0.475 nan 8.210 nan 0.000 0.577 429 D N 3.626 124.012 120.400 -0.024 0.000 2.699 429 D HA -0.145 4.495 4.640 0.000 0.000 0.239 429 D C 0.826 177.125 176.300 -0.002 0.000 1.136 429 D CA 1.264 55.255 54.000 -0.015 0.000 0.668 429 D CB -0.946 39.843 40.800 -0.019 0.000 1.060 429 D HN 0.756 nan 8.370 nan 0.000 0.429 430 S N -1.928 113.772 115.700 0.000 0.000 2.539 430 S HA 0.460 4.930 4.470 0.000 0.000 0.221 430 S C 1.603 176.270 174.600 0.111 0.000 0.987 430 S CA 0.588 58.816 58.200 0.046 0.000 0.929 430 S CB 1.456 64.699 63.200 0.072 0.000 0.832 430 S HN 0.975 nan 8.310 nan 0.000 0.492 431 G N 1.842 110.662 108.800 0.034 0.000 2.163 431 G HA2 -0.253 3.707 3.960 0.000 0.000 0.213 431 G HA3 -0.253 3.707 3.960 0.000 0.000 0.213 431 G C 0.762 175.521 174.900 -0.234 0.000 0.991 431 G CA 0.248 45.390 45.100 0.071 0.000 0.653 431 G HN 0.463 nan 8.290 nan 0.000 0.518 432 K N -0.159 119.886 120.400 -0.592 0.000 1.991 432 K HA -0.077 4.243 4.320 0.000 0.000 0.212 432 K C 2.534 179.029 176.600 -0.176 0.000 1.049 432 K CA 1.959 57.779 56.287 -0.778 0.000 0.932 432 K CB -0.434 31.769 32.500 -0.495 0.000 0.717 432 K HN 0.302 nan 8.250 nan 0.000 0.441 433 T N 0.871 115.366 114.554 -0.098 0.000 2.746 433 T HA -0.111 4.239 4.350 0.000 0.000 0.267 433 T C 1.947 176.653 174.700 0.010 0.000 1.039 433 T CA 1.739 63.826 62.100 -0.022 0.000 1.142 433 T CB -0.365 68.487 68.868 -0.025 0.000 0.866 433 T HN 0.301 nan 8.240 nan 0.000 0.444 434 T N 2.373 116.934 114.554 0.011 0.000 2.684 434 T HA -0.084 4.266 4.350 0.000 0.000 0.267 434 T C 1.850 176.607 174.700 0.095 0.000 1.036 434 T CA 1.035 63.162 62.100 0.044 0.000 1.148 434 T CB -0.460 68.455 68.868 0.078 0.000 0.863 434 T HN 0.119 nan 8.240 nan 0.000 0.436 435 L N 1.025 122.333 121.223 0.143 0.000 2.109 435 L HA 0.258 4.598 4.340 0.000 0.000 0.207 435 L C 2.561 179.557 176.870 0.209 0.000 1.086 435 L CA 1.536 56.494 54.840 0.198 0.000 0.760 435 L CB -0.963 41.251 42.059 0.258 0.000 0.910 435 L HN 0.217 nan 8.230 nan 0.000 0.437 436 A N -0.559 122.407 122.820 0.244 0.000 1.930 436 A HA -0.040 4.280 4.320 0.000 0.000 0.217 436 A C 2.428 180.023 177.584 0.018 0.000 1.175 436 A CA 1.524 53.613 52.037 0.086 0.000 0.627 436 A CB -1.005 17.973 19.000 -0.036 0.000 0.815 436 A HN 0.520 nan 8.150 nan 0.000 0.443 437 A N -0.091 122.750 122.820 0.035 0.000 1.898 437 A HA 0.192 4.512 4.320 0.000 0.000 0.216 437 A C 2.484 180.093 177.584 0.043 0.000 1.181 437 A CA 1.948 54.001 52.037 0.026 0.000 0.620 437 A CB -0.943 18.069 19.000 0.020 0.000 0.819 437 A HN 0.999 nan 8.150 nan 0.000 0.442 438 A N -0.309 122.547 122.820 0.060 0.000 1.898 438 A HA -0.006 4.314 4.320 0.000 0.000 0.216 438 A C 2.146 179.774 177.584 0.073 0.000 1.181 438 A CA 1.449 53.531 52.037 0.076 0.000 0.620 438 A CB -0.553 18.504 19.000 0.096 0.000 0.819 438 A HN 0.463 nan 8.150 nan 0.000 0.442 439 L N -1.052 120.198 121.223 0.045 0.000 2.156 439 L HA -0.120 4.220 4.340 0.000 0.000 0.208 439 L C 2.490 179.420 176.870 0.100 0.000 1.095 439 L CA 0.718 55.580 54.840 0.037 0.000 0.770 439 L CB -0.444 41.496 42.059 -0.198 0.000 0.914 439 L HN 0.435 nan 8.230 nan 0.000 0.439 440 L N 0.327 121.586 121.223 0.061 0.000 2.017 440 L HA -0.228 4.112 4.340 0.000 0.000 0.208 440 L C 2.432 179.348 176.870 0.077 0.000 1.073 440 L CA 1.908 56.790 54.840 0.070 0.000 0.745 440 L CB -0.594 41.482 42.059 0.029 0.000 0.894 440 L HN 0.286 nan 8.230 nan 0.000 0.432 441 E N -1.002 119.238 120.200 0.067 0.000 2.106 441 E HA -0.241 4.109 4.350 0.000 0.000 0.192 441 E C 2.210 178.854 176.600 0.074 0.000 0.984 441 E CA 1.118 57.555 56.400 0.062 0.000 0.806 441 E CB -0.197 29.540 29.700 0.062 0.000 0.750 441 E HN 0.434 nan 8.360 nan 0.000 0.458 442 L N 0.365 121.647 121.223 0.098 0.000 2.042 442 L HA -0.176 4.164 4.340 0.000 0.000 0.210 442 L C 1.978 178.963 176.870 0.192 0.000 1.076 442 L CA 1.812 56.728 54.840 0.127 0.000 0.749 442 L CB -0.350 41.800 42.059 0.153 0.000 0.893 442 L HN 0.322 nan 8.230 nan 0.000 0.432 443 C N -0.163 119.227 119.300 0.150 0.000 2.674 443 C HA 0.665 5.125 4.460 0.000 0.000 0.276 443 C C 1.170 176.129 174.990 -0.052 0.000 1.300 443 C CA -0.132 58.895 59.018 0.014 0.000 1.732 443 C CB -1.358 26.474 27.740 0.155 0.000 2.076 443 C HN 0.832 nan 8.230 nan 0.000 0.548 444 G N -0.144 108.685 108.800 0.048 0.000 2.777 444 G HA2 0.468 4.428 3.960 0.000 0.000 0.686 444 G HA3 0.468 4.428 3.960 0.000 0.000 0.686 444 G C -0.281 174.674 174.900 0.092 0.000 1.177 444 G CA -0.451 44.672 45.100 0.040 0.000 0.775 444 G HN 1.444 nan 8.290 nan 0.000 0.613 445 G N 1.178 110.009 108.800 0.053 0.000 2.351 445 G HA2 0.637 4.597 3.960 0.000 0.000 0.279 445 G HA3 0.637 4.597 3.960 0.000 0.000 0.279 445 G C -1.458 173.438 174.900 -0.007 0.000 1.297 445 G CA 0.021 45.139 45.100 0.030 0.000 0.886 445 G HN 1.027 nan 8.290 nan 0.000 0.493 446 K N -0.472 119.903 120.400 -0.042 0.000 2.477 446 K HA 0.805 5.125 4.320 0.000 0.000 0.255 446 K C -0.539 176.015 176.600 -0.076 0.000 0.952 446 K CA -0.344 55.915 56.287 -0.047 0.000 0.826 446 K CB 2.314 34.786 32.500 -0.046 0.000 1.331 446 K HN 1.176 nan 8.250 nan 0.000 0.437 447 A N 2.864 125.650 122.820 -0.056 0.000 2.292 447 A HA 0.717 5.037 4.320 0.000 0.000 0.319 447 A C -0.517 177.031 177.584 -0.060 0.000 1.206 447 A CA -0.675 51.321 52.037 -0.068 0.000 0.835 447 A CB 0.300 19.282 19.000 -0.030 0.000 1.164 447 A HN 0.547 nan 8.150 nan 0.000 0.505 448 L N 1.883 123.046 121.223 -0.100 0.000 2.346 448 L HA 0.470 4.810 4.340 0.000 0.000 0.274 448 L C 0.019 176.943 176.870 0.091 0.000 1.007 448 L CA -0.632 54.198 54.840 -0.016 0.000 0.818 448 L CB 1.951 43.973 42.059 -0.062 0.000 1.284 448 L HN 0.880 nan 8.230 nan 0.000 0.424 449 N N 1.159 119.921 118.700 0.103 0.000 2.469 449 N HA 0.271 5.011 4.740 0.000 0.000 0.253 449 N C -0.201 175.375 175.510 0.109 0.000 0.970 449 N CA -0.342 52.770 53.050 0.102 0.000 0.940 449 N CB 1.854 40.376 38.487 0.059 0.000 1.128 449 N HN 0.437 nan 8.380 nan 0.000 0.503 450 V N 4.223 124.211 119.914 0.124 0.000 3.271 450 V HA 0.229 4.349 4.120 0.000 0.000 0.327 450 V C 0.472 176.555 176.094 -0.019 0.000 1.389 450 V CA -0.062 62.268 62.300 0.051 0.000 1.156 450 V CB -0.512 31.331 31.823 0.033 0.000 1.103 450 V HN 0.718 nan 8.190 nan 0.000 0.453 451 N N 0.134 118.829 118.700 -0.008 0.000 2.422 451 N HA 0.176 4.916 4.740 0.000 0.000 0.181 451 N C 0.609 176.096 175.510 -0.038 0.000 1.080 451 N CA 0.293 53.322 53.050 -0.035 0.000 0.893 451 N CB 0.351 38.825 38.487 -0.023 0.000 0.973 451 N HN 0.423 nan 8.380 nan 0.000 0.456 452 L N 1.450 122.656 121.223 -0.028 0.000 2.456 452 L HA 0.295 4.635 4.340 0.000 0.000 0.257 452 L C -1.887 174.947 176.870 -0.059 0.000 1.162 452 L CA -1.711 53.109 54.840 -0.033 0.000 0.808 452 L CB -0.195 41.853 42.059 -0.017 0.000 1.136 452 L HN -0.229 nan 8.230 nan 0.000 0.466 453 P HA -0.062 nan 4.420 nan 0.000 0.263 453 P C 0.279 177.507 177.300 -0.120 0.000 1.175 453 P CA -0.030 63.021 63.100 -0.081 0.000 0.761 453 P CB 0.371 32.031 31.700 -0.067 0.000 0.794 454 L N 1.900 123.047 121.223 -0.127 0.000 2.353 454 L HA -0.139 4.201 4.340 0.000 0.000 0.220 454 L C 1.634 178.381 176.870 -0.205 0.000 1.133 454 L CA 1.607 56.352 54.840 -0.159 0.000 0.798 454 L CB -1.062 40.913 42.059 -0.140 0.000 0.922 454 L HN 0.317 nan 8.230 nan 0.000 0.445 455 D N 0.648 120.936 120.400 -0.187 0.000 2.149 455 D HA -0.149 4.491 4.640 0.000 0.000 0.198 455 D C 1.677 177.703 176.300 -0.457 0.000 0.990 455 D CA 1.279 55.148 54.000 -0.218 0.000 0.839 455 D CB -0.081 40.644 40.800 -0.125 0.000 0.948 455 D HN 0.368 nan 8.370 nan 0.000 0.460 456 R N -0.070 120.130 120.500 -0.500 0.000 2.633 456 R HA 0.218 4.558 4.340 0.000 0.000 0.348 456 R C 1.155 177.066 176.300 -0.648 0.000 1.100 456 R CA -0.213 55.320 56.100 -0.946 0.000 1.068 456 R CB 0.374 30.490 30.300 -0.306 0.000 1.351 456 R HN 0.047 nan 8.270 nan 0.000 0.575 457 L N 1.067 122.018 121.223 -0.452 0.000 2.095 457 L HA 0.000 4.340 4.340 0.000 0.000 0.204 457 L C 1.553 178.323 176.870 -0.165 0.000 1.080 457 L CA 1.688 56.388 54.840 -0.233 0.000 0.759 457 L CB -0.202 41.739 42.059 -0.196 0.000 0.914 457 L HN 0.148 nan 8.230 nan 0.000 0.439 458 N N -0.351 118.214 118.700 -0.226 0.000 2.205 458 N HA -0.207 4.534 4.740 0.000 0.000 0.186 458 N C 1.948 177.581 175.510 0.206 0.000 1.015 458 N CA 1.807 54.856 53.050 -0.000 0.000 0.862 458 N CB -0.410 38.101 38.487 0.039 0.000 0.986 458 N HN 0.460 nan 8.380 nan 0.000 0.429 459 F N 1.279 121.252 119.950 0.037 0.000 2.102 459 F HA -0.165 4.362 4.527 0.000 0.000 0.298 459 F C 2.639 178.468 175.800 0.048 0.000 1.105 459 F CA 0.578 58.596 58.000 0.031 0.000 1.239 459 F CB -0.191 38.817 39.000 0.013 0.000 0.991 459 F HN 0.047 nan 8.300 nan 0.000 0.474 460 E N 1.335 121.669 120.200 0.223 0.000 2.072 460 E HA -0.158 4.192 4.350 0.000 0.000 0.191 460 E C 2.036 178.744 176.600 0.181 0.000 0.985 460 E CA 1.014 57.511 56.400 0.160 0.000 0.801 460 E CB -0.423 29.345 29.700 0.112 0.000 0.750 460 E HN 0.368 nan 8.360 nan 0.000 0.452 461 L N -0.418 120.927 121.223 0.202 0.000 2.191 461 L HA -0.057 4.283 4.340 0.000 0.000 0.212 461 L C 2.383 179.451 176.870 0.330 0.000 1.103 461 L CA 0.997 56.025 54.840 0.313 0.000 0.769 461 L CB -0.592 41.635 42.059 0.279 0.000 0.908 461 L HN 0.310 nan 8.230 nan 0.000 0.438 462 G N 0.067 109.012 108.800 0.242 0.000 2.470 462 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 462 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 462 G C 1.593 176.569 174.900 0.128 0.000 1.121 462 G CA 0.882 46.095 45.100 0.187 0.000 0.766 462 G HN 0.383 nan 8.290 nan 0.000 0.553 463 V N -1.629 118.354 119.914 0.115 0.000 2.913 463 V HA 0.234 4.354 4.120 0.000 0.000 0.260 463 V C 2.577 178.687 176.094 0.027 0.000 1.098 463 V CA 1.525 63.861 62.300 0.060 0.000 1.121 463 V CB -0.581 31.272 31.823 0.050 0.000 0.714 463 V HN 0.312 nan 8.190 nan 0.000 0.487 464 A N 0.182 123.028 122.820 0.043 0.000 2.206 464 A HA 0.308 4.628 4.320 0.000 0.000 0.211 464 A C 1.074 178.601 177.584 -0.095 0.000 1.158 464 A CA 0.096 52.082 52.037 -0.085 0.000 0.761 464 A CB -0.739 18.129 19.000 -0.220 0.000 0.801 464 A HN 0.624 nan 8.150 nan 0.000 0.473 465 I N 1.095 121.658 120.570 -0.011 0.000 2.752 465 I HA -0.083 4.088 4.170 0.000 0.000 0.289 465 I C 0.136 176.232 176.117 -0.034 0.000 1.197 465 I CA 0.378 61.671 61.300 -0.013 0.000 1.432 465 I CB 0.140 38.151 38.000 0.018 0.000 1.359 465 I HN 0.302 nan 8.210 nan 0.000 0.571 466 D N 2.944 123.318 120.400 -0.043 0.000 3.039 466 D HA -0.171 4.469 4.640 0.000 0.000 0.222 466 D C 0.080 176.359 176.300 -0.035 0.000 1.179 466 D CA 0.962 54.942 54.000 -0.035 0.000 0.880 466 D CB -0.574 40.216 40.800 -0.016 0.000 1.115 466 D HN 0.489 nan 8.370 nan 0.000 0.416 467 Q N -0.903 118.855 119.800 -0.071 0.000 2.259 467 Q HA 0.277 4.617 4.340 0.000 0.000 0.246 467 Q C 1.080 177.052 176.000 -0.046 0.000 0.920 467 Q CA -0.431 55.341 55.803 -0.051 0.000 0.895 467 Q CB 0.626 29.308 28.738 -0.094 0.000 1.220 467 Q HN 0.144 nan 8.270 nan 0.000 0.439 468 F N 2.396 122.277 119.950 -0.115 0.000 2.146 468 F HA -0.105 4.422 4.527 0.000 0.000 0.298 468 F C 0.376 176.084 175.800 -0.153 0.000 1.096 468 F CA 0.830 58.757 58.000 -0.121 0.000 1.275 468 F CB 0.418 39.360 39.000 -0.095 0.000 1.008 468 F HN 0.513 nan 8.300 nan 0.000 0.480 469 L N -2.601 118.585 121.223 -0.061 0.000 2.600 469 L HA 0.752 5.092 4.340 0.000 0.000 0.257 469 L C -1.500 175.287 176.870 -0.139 0.000 1.048 469 L CA -1.439 53.295 54.840 -0.177 0.000 0.869 469 L CB 1.646 43.661 42.059 -0.073 0.000 1.482 469 L HN -0.383 nan 8.230 nan 0.000 0.408 470 V N 0.490 120.301 119.914 -0.172 0.000 2.841 470 V HA 0.767 4.887 4.120 0.000 0.000 0.310 470 V C -0.964 175.040 176.094 -0.150 0.000 1.090 470 V CA -0.593 61.591 62.300 -0.193 0.000 0.930 470 V CB 2.448 34.091 31.823 -0.301 0.000 1.014 470 V HN 0.667 nan 8.190 nan 0.000 0.425 471 V N 4.295 124.098 119.914 -0.185 0.000 2.409 471 V HA 0.471 4.591 4.120 0.000 0.000 0.291 471 V C -0.838 175.158 176.094 -0.164 0.000 1.020 471 V CA -0.466 61.766 62.300 -0.113 0.000 0.848 471 V CB 1.445 33.219 31.823 -0.081 0.000 0.990 471 V HN 0.675 nan 8.190 nan 0.000 0.430 472 F N 3.156 123.177 119.950 0.118 0.000 2.405 472 F HA 0.366 4.893 4.527 0.000 0.000 0.358 472 F C 0.963 176.781 175.800 0.029 0.000 1.151 472 F CA -0.209 57.842 58.000 0.086 0.000 1.161 472 F CB 0.485 39.544 39.000 0.097 0.000 1.245 472 F HN 0.411 nan 8.300 nan 0.000 0.545 473 E N 2.930 123.210 120.200 0.134 0.000 2.313 473 E HA -0.015 4.335 4.350 0.000 0.000 0.276 473 E C 0.065 176.712 176.600 0.078 0.000 1.031 473 E CA 0.019 56.463 56.400 0.074 0.000 0.857 473 E CB 0.616 30.337 29.700 0.035 0.000 1.040 473 E HN 0.486 nan 8.360 nan 0.000 0.408 474 D N 2.028 122.464 120.400 0.060 0.000 2.886 474 D HA -0.170 4.470 4.640 0.000 0.000 0.221 474 D C -0.868 175.470 176.300 0.063 0.000 1.227 474 D CA 0.369 54.408 54.000 0.064 0.000 0.746 474 D CB -0.526 40.305 40.800 0.052 0.000 0.935 474 D HN 0.050 nan 8.370 nan 0.000 0.399 475 V N 2.633 122.584 119.914 0.061 0.000 2.508 475 V HA 0.096 4.216 4.120 0.000 0.000 0.281 475 V C 1.061 177.108 176.094 -0.079 0.000 1.041 475 V CA 0.068 62.369 62.300 0.002 0.000 1.016 475 V CB 1.295 33.120 31.823 0.003 0.000 0.984 475 V HN 0.083 nan 8.190 nan 0.000 0.478 476 K N 3.442 123.720 120.400 -0.204 0.000 2.156 476 K HA 0.635 4.956 4.320 0.000 0.000 0.271 476 K C 0.544 176.697 176.600 -0.745 0.000 0.995 476 K CA -0.199 55.756 56.287 -0.553 0.000 0.890 476 K CB 1.832 34.148 32.500 -0.308 0.000 1.073 476 K HN 0.842 nan 8.250 nan 0.000 0.454 477 G N -0.032 107.873 108.800 -1.490 0.000 2.890 477 G HA2 0.241 4.201 3.960 0.000 0.000 0.189 477 G HA3 0.241 4.201 3.960 0.000 0.000 0.189 477 G C 0.588 175.231 174.900 -0.429 0.000 1.342 477 G CA -0.170 44.500 45.100 -0.717 0.000 1.026 477 G HN 0.598 nan 8.290 nan 0.000 0.579 478 T N -3.490 111.010 114.554 -0.091 0.000 3.098 478 T HA 0.228 4.578 4.350 0.000 0.000 0.246 478 T C 1.630 176.413 174.700 0.139 0.000 0.983 478 T CA 0.856 62.970 62.100 0.023 0.000 1.094 478 T CB -0.178 68.685 68.868 -0.009 0.000 1.035 478 T HN 0.837 nan 8.240 nan 0.000 0.456 479 G N 0.754 109.642 108.800 0.148 0.000 2.778 479 G HA2 0.462 4.422 3.960 0.000 0.000 0.287 479 G HA3 0.462 4.422 3.960 0.000 0.000 0.287 479 G C 0.610 175.607 174.900 0.161 0.000 0.747 479 G CA -0.084 45.093 45.100 0.127 0.000 1.961 479 G HN 0.781 nan 8.290 nan 0.000 0.539 480 G N 1.540 110.423 108.800 0.139 0.000 4.517 480 G HA2 0.196 4.156 3.960 0.000 0.000 0.258 480 G HA3 0.196 4.156 3.960 0.000 0.000 0.258 480 G C 0.709 175.609 174.900 0.001 0.000 1.038 480 G CA -0.181 44.933 45.100 0.024 0.000 0.810 480 G HN 0.418 nan 8.290 nan 0.000 0.383 481 E N 0.708 120.925 120.200 0.028 0.000 2.085 481 E HA -0.120 4.230 4.350 0.000 0.000 0.194 481 E C 2.518 179.114 176.600 -0.008 0.000 0.994 481 E CA 1.307 57.716 56.400 0.014 0.000 0.801 481 E CB -0.172 29.539 29.700 0.018 0.000 0.743 481 E HN 0.304 nan 8.360 nan 0.000 0.453 482 S N 0.022 115.715 115.700 -0.013 0.000 2.374 482 S HA -0.167 4.303 4.470 0.000 0.000 0.227 482 S C 1.477 176.055 174.600 -0.036 0.000 1.037 482 S CA 1.030 59.217 58.200 -0.021 0.000 1.024 482 S CB 0.003 63.191 63.200 -0.019 0.000 0.861 482 S HN 0.056 nan 8.310 nan 0.000 0.456 483 R N 0.925 121.389 120.500 -0.060 0.000 2.426 483 R HA 0.165 4.505 4.340 0.000 0.000 0.263 483 R C -0.466 175.789 176.300 -0.075 0.000 0.961 483 R CA 0.401 56.453 56.100 -0.079 0.000 1.086 483 R CB -0.669 29.555 30.300 -0.126 0.000 1.186 483 R HN 0.364 nan 8.270 nan 0.000 0.537 484 D N 0.515 120.886 120.400 -0.048 0.000 2.837 484 D HA -0.192 4.448 4.640 0.000 0.000 0.230 484 D C -0.490 175.790 176.300 -0.033 0.000 1.152 484 D CA 0.850 54.832 54.000 -0.030 0.000 0.736 484 D CB -1.523 39.261 40.800 -0.026 0.000 1.084 484 D HN 0.269 nan 8.370 nan 0.000 0.429 485 L N 0.097 121.285 121.223 -0.057 0.000 2.275 485 L HA 0.406 4.746 4.340 0.000 0.000 0.288 485 L C -1.867 175.070 176.870 0.111 0.000 1.046 485 L CA -1.794 53.014 54.840 -0.054 0.000 0.805 485 L CB 0.898 42.732 42.059 -0.376 0.000 1.193 485 L HN -0.315 nan 8.230 nan 0.000 0.426 486 P HA 0.104 nan 4.420 nan 0.000 0.271 486 P C -0.538 176.879 177.300 0.196 0.000 1.216 486 P CA -0.085 63.099 63.100 0.140 0.000 0.776 486 P CB 0.834 32.592 31.700 0.096 0.000 0.881 487 S N 0.874 116.638 115.700 0.107 0.000 2.593 487 S HA 0.643 5.113 4.470 0.000 0.000 0.269 487 S C 0.571 175.144 174.600 -0.045 0.000 1.334 487 S CA 0.278 58.500 58.200 0.037 0.000 1.015 487 S CB 0.604 63.817 63.200 0.022 0.000 0.912 487 S HN 0.698 nan 8.310 nan 0.000 0.541 488 G N 0.136 108.856 108.800 -0.134 0.000 2.645 488 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 488 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 488 G C -0.830 173.980 174.900 -0.150 0.000 1.415 488 G CA -0.435 44.584 45.100 -0.135 0.000 0.785 488 G HN 0.446 nan 8.290 nan 0.000 0.483 489 Q N -0.189 119.535 119.800 -0.127 0.000 2.282 489 Q HA 0.160 4.500 4.340 0.000 0.000 0.206 489 Q C 2.190 178.105 176.000 -0.141 0.000 0.878 489 Q CA 0.634 56.363 55.803 -0.123 0.000 0.944 489 Q CB 0.825 29.503 28.738 -0.100 0.000 1.100 489 Q HN 0.717 nan 8.270 nan 0.000 0.509 490 G N 1.579 110.287 108.800 -0.153 0.000 2.529 490 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 490 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 490 G C 1.362 176.162 174.900 -0.167 0.000 1.177 490 G CA 0.812 45.823 45.100 -0.148 0.000 0.773 490 G HN 0.289 nan 8.290 nan 0.000 0.573 491 I N 1.516 121.982 120.570 -0.174 0.000 2.179 491 I HA -0.120 4.050 4.170 0.000 0.000 0.242 491 I C 2.439 178.469 176.117 -0.146 0.000 1.088 491 I CA 0.849 62.064 61.300 -0.141 0.000 1.357 491 I CB -0.478 37.452 38.000 -0.116 0.000 1.051 491 I HN 0.083 nan 8.210 nan 0.000 0.409 492 N N 0.679 119.295 118.700 -0.139 0.000 2.149 492 N HA -0.184 4.556 4.740 0.000 0.000 0.188 492 N C 1.609 177.023 175.510 -0.160 0.000 1.019 492 N CA 1.482 54.453 53.050 -0.132 0.000 0.857 492 N CB -0.664 37.755 38.487 -0.112 0.000 0.997 492 N HN 0.553 nan 8.380 nan 0.000 0.426 493 N N 0.733 119.327 118.700 -0.176 0.000 2.084 493 N HA -0.049 4.692 4.740 0.000 0.000 0.190 493 N C 1.842 177.182 175.510 -0.283 0.000 1.030 493 N CA 0.572 53.495 53.050 -0.212 0.000 0.849 493 N CB -0.084 38.285 38.487 -0.196 0.000 1.012 493 N HN 0.137 nan 8.380 nan 0.000 0.423 494 L N 0.632 121.671 121.223 -0.307 0.000 2.083 494 L HA -0.185 4.155 4.340 0.000 0.000 0.209 494 L C 1.857 178.531 176.870 -0.327 0.000 1.083 494 L CA 1.157 55.756 54.840 -0.402 0.000 0.752 494 L CB -0.341 41.491 42.059 -0.378 0.000 0.899 494 L HN 0.189 nan 8.230 nan 0.000 0.433 495 D N -0.190 120.065 120.400 -0.241 0.000 2.310 495 D HA -0.159 4.481 4.640 0.000 0.000 0.212 495 D C 1.640 177.826 176.300 -0.190 0.000 0.965 495 D CA 0.723 54.602 54.000 -0.201 0.000 0.879 495 D CB 0.122 40.831 40.800 -0.152 0.000 0.921 495 D HN 0.165 nan 8.370 nan 0.000 0.510 496 N N -0.385 118.188 118.700 -0.210 0.000 2.398 496 N HA 0.061 4.801 4.740 0.000 0.000 0.188 496 N C 0.224 175.592 175.510 -0.236 0.000 1.122 496 N CA 0.222 53.157 53.050 -0.192 0.000 0.866 496 N CB 0.493 38.869 38.487 -0.185 0.000 0.970 496 N HN 0.317 nan 8.380 nan 0.000 0.462 497 L N 0.519 121.558 121.223 -0.307 0.000 3.154 497 L HA 0.329 4.669 4.340 0.000 0.000 0.266 497 L C 1.402 178.157 176.870 -0.191 0.000 1.300 497 L CA -0.163 54.452 54.840 -0.375 0.000 1.028 497 L CB 0.395 42.048 42.059 -0.678 0.000 1.412 497 L HN -0.143 nan 8.230 nan 0.000 0.564 498 R N 0.749 121.171 120.500 -0.131 0.000 2.091 498 R HA -0.171 4.169 4.340 0.000 0.000 0.238 498 R C 1.681 177.970 176.300 -0.018 0.000 1.136 498 R CA 1.885 57.926 56.100 -0.100 0.000 0.959 498 R CB -0.215 30.029 30.300 -0.092 0.000 0.856 498 R HN 0.519 nan 8.270 nan 0.000 0.437 499 D N -0.250 120.178 120.400 0.046 0.000 2.264 499 D HA -0.183 4.457 4.640 0.000 0.000 0.208 499 D C 1.370 177.709 176.300 0.066 0.000 0.966 499 D CA 1.171 55.203 54.000 0.054 0.000 0.864 499 D CB -0.367 40.458 40.800 0.042 0.000 0.933 499 D HN 0.260 nan 8.370 nan 0.000 0.499 500 Y N 0.914 121.126 120.300 -0.148 0.000 2.206 500 Y HA 0.127 4.677 4.550 0.000 0.000 0.292 500 Y C 2.593 178.496 175.900 0.005 0.000 1.123 500 Y CA 0.486 58.460 58.100 -0.209 0.000 1.142 500 Y CB -0.514 37.541 38.460 -0.677 0.000 1.006 500 Y HN -0.086 nan 8.280 nan 0.000 0.518 501 L N -0.517 120.750 121.223 0.072 0.000 2.093 501 L HA -0.196 4.144 4.340 0.000 0.000 0.208 501 L C 1.839 178.823 176.870 0.190 0.000 1.085 501 L CA 1.266 56.126 54.840 0.033 0.000 0.755 501 L CB -0.532 41.371 42.059 -0.260 0.000 0.904 501 L HN 0.142 nan 8.230 nan 0.000 0.435 502 D N 0.593 121.054 120.400 0.102 0.000 2.117 502 D HA -0.111 4.529 4.640 0.000 0.000 0.197 502 D C 1.701 178.080 176.300 0.131 0.000 0.987 502 D CA 1.525 55.584 54.000 0.098 0.000 0.829 502 D CB -0.311 40.514 40.800 0.043 0.000 0.961 502 D HN 0.388 nan 8.370 nan 0.000 0.460 503 G N -0.236 108.647 108.800 0.137 0.000 2.176 503 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 503 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 503 G C 1.160 176.096 174.900 0.060 0.000 1.024 503 G CA 0.848 46.019 45.100 0.118 0.000 0.755 503 G HN 0.339 nan 8.290 nan 0.000 0.507 504 S N -1.615 114.110 115.700 0.042 0.000 2.398 504 S HA 0.333 4.803 4.470 0.000 0.000 0.220 504 S C 1.386 175.991 174.600 0.008 0.000 1.046 504 S CA 0.973 59.186 58.200 0.023 0.000 0.953 504 S CB 0.216 63.428 63.200 0.019 0.000 0.856 504 S HN 1.489 nan 8.310 nan 0.000 0.506 505 V N 0.692 120.606 119.914 -0.001 0.000 2.834 505 V HA 0.568 4.688 4.120 0.000 0.000 0.313 505 V C -0.664 175.412 176.094 -0.030 0.000 1.060 505 V CA -1.245 61.046 62.300 -0.014 0.000 0.989 505 V CB 1.117 32.929 31.823 -0.018 0.000 1.041 505 V HN 0.082 nan 8.190 nan 0.000 0.459 506 K N 1.970 122.350 120.400 -0.034 0.000 2.270 506 K HA 0.565 4.885 4.320 0.000 0.000 0.276 506 K C -0.167 176.378 176.600 -0.091 0.000 1.023 506 K CA -0.349 55.909 56.287 -0.048 0.000 0.955 506 K CB 1.553 34.035 32.500 -0.031 0.000 0.975 506 K HN 0.842 nan 8.250 nan 0.000 0.471 507 V N -0.753 119.067 119.914 -0.157 0.000 3.093 507 V HA 0.407 4.527 4.120 0.000 0.000 0.320 507 V C -0.472 175.540 176.094 -0.137 0.000 1.093 507 V CA -1.150 60.986 62.300 -0.273 0.000 1.016 507 V CB 1.673 32.996 31.823 -0.833 0.000 1.096 507 V HN 0.633 nan 8.190 nan 0.000 0.452 508 N N 2.400 121.052 118.700 -0.080 0.000 2.546 508 N HA 0.503 5.243 4.740 0.000 0.000 0.238 508 N C -0.979 174.580 175.510 0.082 0.000 0.984 508 N CA -0.143 52.916 53.050 0.015 0.000 0.935 508 N CB 1.525 40.031 38.487 0.032 0.000 1.122 508 N HN 0.635 nan 8.380 nan 0.000 0.510 509 L N 1.675 122.956 121.223 0.095 0.000 2.307 509 L HA 0.406 4.746 4.340 0.000 0.000 0.282 509 L C 0.629 177.572 176.870 0.121 0.000 1.051 509 L CA -0.765 54.168 54.840 0.155 0.000 0.804 509 L CB 1.041 43.207 42.059 0.177 0.000 1.197 509 L HN 0.454 nan 8.230 nan 0.000 0.431 510 E N 2.319 122.603 120.200 0.140 0.000 2.191 510 E HA 0.316 4.666 4.350 0.000 0.000 0.263 510 E C -0.977 175.679 176.600 0.094 0.000 0.881 510 E CA -0.938 55.526 56.400 0.107 0.000 0.757 510 E CB 2.045 31.815 29.700 0.118 0.000 1.147 510 E HN 0.376 nan 8.360 nan 0.000 0.414 511 K N 3.617 124.045 120.400 0.046 0.000 2.805 511 K HA 0.111 4.431 4.320 0.000 0.000 0.227 511 K C -0.944 175.618 176.600 -0.063 0.000 1.207 511 K CA -0.430 55.864 56.287 0.010 0.000 1.153 511 K CB -0.118 32.389 32.500 0.012 0.000 1.688 511 K HN 0.449 nan 8.250 nan 0.000 0.467 512 K N 0.013 120.344 120.400 -0.115 0.000 1.501 512 K HA -0.190 4.130 4.320 0.000 0.000 0.829 512 K C -0.249 176.243 176.600 -0.180 0.000 2.218 512 K CA 0.922 57.042 56.287 -0.278 0.000 1.473 512 K CB -0.910 31.338 32.500 -0.420 0.000 2.755 512 K HN 0.830 nan 8.250 nan 0.000 0.179 513 H N 1.033 120.071 119.070 -0.054 0.000 3.792 513 H HA 0.408 4.965 4.556 0.000 0.000 0.216 513 H C 1.200 176.518 175.328 -0.016 0.000 1.525 513 H CA 0.686 56.717 56.048 -0.028 0.000 1.309 513 H CB -0.876 28.866 29.762 -0.033 0.000 1.540 513 H HN 0.477 nan 8.280 nan 0.000 0.711 514 L N -3.170 118.110 121.223 0.095 0.000 4.914 514 L HA 0.339 4.679 4.340 0.000 0.000 0.494 514 L C -0.386 176.508 176.870 0.040 0.000 0.929 514 L CA -0.287 54.603 54.840 0.085 0.000 1.912 514 L CB -0.248 41.872 42.059 0.103 0.000 1.710 514 L HN 0.326 nan 8.230 nan 0.000 0.601 515 N N 1.109 119.824 118.700 0.025 0.000 2.839 515 N HA 0.287 5.027 4.740 0.000 0.000 0.230 515 N C -1.078 174.449 175.510 0.028 0.000 1.388 515 N CA -0.395 52.668 53.050 0.022 0.000 0.747 515 N CB 0.876 39.370 38.487 0.012 0.000 1.411 515 N HN 0.040 nan 8.380 nan 0.000 0.556 516 K N 1.254 121.674 120.400 0.035 0.000 2.090 516 K HA 0.521 4.841 4.320 0.000 0.000 0.250 516 K C -0.465 176.157 176.600 0.036 0.000 1.004 516 K CA -0.301 56.011 56.287 0.042 0.000 0.919 516 K CB 0.888 33.414 32.500 0.044 0.000 1.045 516 K HN 0.433 nan 8.250 nan 0.000 0.471 517 R N -0.398 120.126 120.500 0.040 0.000 2.868 517 R HA 0.237 4.577 4.340 0.000 0.000 0.262 517 R C -1.718 174.598 176.300 0.027 0.000 1.163 517 R CA -0.047 56.071 56.100 0.030 0.000 1.105 517 R CB 0.932 31.248 30.300 0.027 0.000 1.270 517 R HN 0.600 nan 8.270 nan 0.000 0.437 518 T N 5.277 119.839 114.554 0.013 0.000 2.738 518 T HA 0.501 4.851 4.350 0.000 0.000 0.298 518 T C -0.916 173.781 174.700 -0.005 0.000 0.962 518 T CA -0.290 61.810 62.100 0.001 0.000 0.972 518 T CB 0.756 69.623 68.868 -0.001 0.000 0.928 518 T HN 0.595 nan 8.240 nan 0.000 0.474 519 Q N 2.703 122.496 119.800 -0.011 0.000 2.590 519 Q HA 0.564 4.905 4.340 0.000 0.000 0.295 519 Q C -1.026 174.967 176.000 -0.013 0.000 0.973 519 Q CA -1.121 54.674 55.803 -0.013 0.000 0.768 519 Q CB 1.354 30.084 28.738 -0.013 0.000 1.479 519 Q HN 0.595 nan 8.270 nan 0.000 0.419 520 I N 1.800 122.362 120.570 -0.012 0.000 2.556 520 I HA 0.226 4.397 4.170 0.000 0.000 0.284 520 I C -0.760 175.384 176.117 0.045 0.000 1.114 520 I CA -0.539 60.767 61.300 0.010 0.000 1.418 520 I CB 0.334 38.331 38.000 -0.004 0.000 1.394 520 I HN 0.713 nan 8.210 nan 0.000 0.552 521 F N 9.702 129.616 119.950 -0.061 0.000 2.553 521 F HA 0.323 4.851 4.527 0.000 0.000 0.356 521 F C -2.010 173.819 175.800 0.048 0.000 1.142 521 F CA -1.531 56.474 58.000 0.009 0.000 1.322 521 F CB 0.130 39.173 39.000 0.072 0.000 1.126 521 F HN 0.398 nan 8.300 nan 0.000 0.599 522 P HA 0.166 nan 4.420 nan 0.000 0.272 522 P C -2.530 174.678 177.300 -0.152 0.000 1.223 522 P CA -0.796 62.076 63.100 -0.380 0.000 0.784 522 P CB 0.322 31.721 31.700 -0.502 0.000 0.923 523 P HA 0.406 nan 4.420 nan 0.000 0.293 523 P C -0.119 176.750 177.300 -0.719 0.000 1.304 523 P CA 0.073 62.898 63.100 -0.457 0.000 0.767 523 P CB 1.022 32.471 31.700 -0.419 0.000 1.247 524 G N -1.229 106.869 108.800 -1.170 0.000 2.512 524 G HA2 0.392 4.352 3.960 0.000 0.000 0.181 524 G HA3 0.392 4.352 3.960 0.000 0.000 0.181 524 G C -1.757 172.996 174.900 -0.245 0.000 1.173 524 G CA -0.551 44.205 45.100 -0.572 0.000 0.988 524 G HN 0.456 nan 8.290 nan 0.000 0.485 525 I N -0.230 120.394 120.570 0.090 0.000 2.828 525 I HA 0.653 4.823 4.170 0.000 0.000 0.302 525 I C -0.813 175.447 176.117 0.238 0.000 1.101 525 I CA -1.226 60.123 61.300 0.081 0.000 1.031 525 I CB 2.569 40.345 38.000 -0.374 0.000 1.231 525 I HN 0.307 nan 8.210 nan 0.000 0.427 526 V N 2.206 122.169 119.914 0.081 0.000 2.577 526 V HA 0.521 4.641 4.120 0.000 0.000 0.303 526 V C -0.264 175.792 176.094 -0.063 0.000 1.042 526 V CA -0.499 61.858 62.300 0.095 0.000 0.872 526 V CB 2.137 33.979 31.823 0.032 0.000 0.998 526 V HN 0.881 nan 8.190 nan 0.000 0.423 527 T N 3.419 117.970 114.554 -0.004 0.000 2.856 527 T HA 0.925 5.275 4.350 0.000 0.000 0.283 527 T C -0.647 174.087 174.700 0.058 0.000 1.008 527 T CA -0.679 61.433 62.100 0.019 0.000 0.997 527 T CB 1.822 70.688 68.868 -0.003 0.000 0.992 527 T HN 0.881 nan 8.240 nan 0.000 0.454 528 M N 1.042 120.689 119.600 0.079 0.000 2.732 528 M HA 0.507 4.987 4.480 0.000 0.000 0.272 528 M C -1.569 174.805 176.300 0.123 0.000 1.203 528 M CA -0.910 54.469 55.300 0.132 0.000 0.841 528 M CB 1.549 34.250 32.600 0.168 0.000 1.685 528 M HN 0.402 nan 8.290 nan 0.000 0.492 529 N N 0.834 119.634 118.700 0.167 0.000 2.843 529 N HA 0.176 4.916 4.740 0.000 0.000 0.284 529 N C -0.982 174.434 175.510 -0.156 0.000 1.274 529 N CA -0.092 52.950 53.050 -0.014 0.000 1.045 529 N CB -0.084 38.343 38.487 -0.101 0.000 1.370 529 N HN 0.745 nan 8.380 nan 0.000 0.525 530 E N -0.866 119.318 120.200 -0.026 0.000 2.416 530 E HA -0.272 4.078 4.350 0.000 0.000 0.249 530 E C -0.852 175.692 176.600 -0.093 0.000 1.124 530 E CA 0.453 56.824 56.400 -0.049 0.000 0.732 530 E CB -1.340 28.309 29.700 -0.084 0.000 1.286 530 E HN 0.527 nan 8.360 nan 0.000 0.394 531 Y N -0.039 120.275 120.300 0.025 0.000 2.418 531 Y HA 0.315 4.865 4.550 0.000 0.000 0.327 531 Y C 1.254 177.170 175.900 0.027 0.000 1.309 531 Y CA -0.222 57.890 58.100 0.020 0.000 1.423 531 Y CB 1.021 39.492 38.460 0.017 0.000 1.423 531 Y HN -0.022 nan 8.280 nan 0.000 0.532 532 S N 0.221 116.049 115.700 0.212 0.000 2.565 532 S HA 0.437 4.907 4.470 0.000 0.000 0.276 532 S C -1.076 173.592 174.600 0.114 0.000 1.326 532 S CA -0.590 57.683 58.200 0.122 0.000 1.045 532 S CB 0.061 63.311 63.200 0.084 0.000 0.918 532 S HN 0.366 nan 8.310 nan 0.000 0.505 533 V N 7.540 127.513 119.914 0.099 0.000 2.376 533 V HA 0.367 4.488 4.120 0.000 0.000 0.287 533 V C -2.157 173.969 176.094 0.052 0.000 1.015 533 V CA -1.770 60.589 62.300 0.099 0.000 0.834 533 V CB 1.120 33.048 31.823 0.174 0.000 1.001 533 V HN 0.788 nan 8.190 nan 0.000 0.428 534 P HA 0.033 nan 4.420 nan 0.000 0.265 534 P C 0.892 178.175 177.300 -0.029 0.000 1.187 534 P CA -0.114 62.975 63.100 -0.017 0.000 0.766 534 P CB 0.526 32.200 31.700 -0.044 0.000 0.820 535 K N 0.857 121.241 120.400 -0.027 0.000 2.147 535 K HA -0.165 4.155 4.320 0.000 0.000 0.205 535 K C 1.306 177.865 176.600 -0.067 0.000 1.049 535 K CA 1.970 58.238 56.287 -0.033 0.000 0.936 535 K CB -1.054 31.432 32.500 -0.023 0.000 0.722 535 K HN 0.488 nan 8.250 nan 0.000 0.446 536 T N -0.103 114.403 114.554 -0.079 0.000 2.821 536 T HA -0.111 4.239 4.350 0.000 0.000 0.267 536 T C 1.818 176.414 174.700 -0.173 0.000 1.046 536 T CA 0.886 62.923 62.100 -0.106 0.000 1.139 536 T CB -0.225 68.586 68.868 -0.095 0.000 0.871 536 T HN 0.172 nan 8.240 nan 0.000 0.454 537 L N 0.896 121.999 121.223 -0.199 0.000 2.095 537 L HA 0.236 4.576 4.340 0.000 0.000 0.204 537 L C 2.672 179.201 176.870 -0.568 0.000 1.080 537 L CA 1.573 56.201 54.840 -0.353 0.000 0.759 537 L CB -1.021 40.892 42.059 -0.243 0.000 0.914 537 L HN 0.182 nan 8.230 nan 0.000 0.439 538 Q N -0.100 119.535 119.800 -0.275 0.000 2.234 538 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 538 Q C 2.057 177.953 176.000 -0.172 0.000 0.980 538 Q CA 1.684 57.404 55.803 -0.139 0.000 0.869 538 Q CB -0.340 28.420 28.738 0.036 0.000 0.912 538 Q HN 0.583 nan 8.270 nan 0.000 0.436 539 A N -0.395 122.318 122.820 -0.178 0.000 2.125 539 A HA -0.113 4.207 4.320 0.000 0.000 0.219 539 A C 1.767 179.273 177.584 -0.131 0.000 1.156 539 A CA 1.259 53.229 52.037 -0.112 0.000 0.671 539 A CB -0.203 18.743 19.000 -0.091 0.000 0.794 539 A HN 0.218 nan 8.150 nan 0.000 0.459 540 R N -1.440 118.875 120.500 -0.308 0.000 2.300 540 R HA 0.272 4.612 4.340 0.000 0.000 0.199 540 R C -0.625 175.664 176.300 -0.019 0.000 0.920 540 R CA 0.096 56.056 56.100 -0.234 0.000 1.046 540 R CB -0.202 29.866 30.300 -0.387 0.000 0.984 540 R HN 0.529 nan 8.270 nan 0.000 0.493 541 F N 0.381 120.405 119.950 0.122 0.000 2.361 541 F HA 0.127 4.654 4.527 0.000 0.000 0.364 541 F C 1.468 177.336 175.800 0.113 0.000 1.120 541 F CA -1.083 57.020 58.000 0.172 0.000 1.102 541 F CB 1.307 40.394 39.000 0.144 0.000 1.183 541 F HN -0.244 nan 8.300 nan 0.000 0.476 542 V N 0.546 120.652 119.914 0.320 0.000 2.515 542 V HA -0.093 4.027 4.120 0.000 0.000 0.250 542 V C 0.564 176.643 176.094 -0.025 0.000 1.058 542 V CA 1.135 63.521 62.300 0.143 0.000 1.064 542 V CB -0.679 31.247 31.823 0.170 0.000 0.675 542 V HN 0.685 nan 8.190 nan 0.000 0.461 543 K N 0.199 120.507 120.400 -0.154 0.000 2.498 543 K HA 0.481 4.801 4.320 0.000 0.000 0.254 543 K C -1.212 175.271 176.600 -0.195 0.000 0.933 543 K CA -0.604 55.450 56.287 -0.389 0.000 0.806 543 K CB 2.315 34.156 32.500 -1.098 0.000 1.301 543 K HN 0.261 nan 8.250 nan 0.000 0.432 544 Q N 4.366 124.094 119.800 -0.120 0.000 2.325 544 Q HA 0.400 4.740 4.340 0.000 0.000 0.270 544 Q C -1.489 174.491 176.000 -0.033 0.000 1.020 544 Q CA -0.860 54.940 55.803 -0.005 0.000 0.785 544 Q CB 1.198 29.958 28.738 0.036 0.000 1.259 544 Q HN 0.516 nan 8.270 nan 0.000 0.452 545 I N 3.612 124.216 120.570 0.056 0.000 2.362 545 I HA 0.253 4.423 4.170 0.000 0.000 0.289 545 I C -0.698 175.429 176.117 0.016 0.000 0.994 545 I CA -0.370 60.884 61.300 -0.077 0.000 1.158 545 I CB 1.722 39.580 38.000 -0.236 0.000 1.315 545 I HN 0.474 nan 8.210 nan 0.000 0.451 546 D N 6.807 127.162 120.400 -0.075 0.000 2.317 546 D HA 0.281 4.921 4.640 0.000 0.000 0.234 546 D C -0.531 175.734 176.300 -0.059 0.000 1.112 546 D CA -0.123 53.893 54.000 0.026 0.000 0.840 546 D CB 1.003 41.798 40.800 -0.008 0.000 1.078 546 D HN 0.075 nan 8.370 nan 0.000 0.486 547 F N 1.576 121.468 119.950 -0.096 0.000 2.384 547 F HA 0.363 4.891 4.527 0.000 0.000 0.338 547 F C 1.236 176.979 175.800 -0.095 0.000 1.103 547 F CA -0.374 57.558 58.000 -0.114 0.000 1.157 547 F CB 1.029 39.963 39.000 -0.109 0.000 1.167 547 F HN -0.082 nan 8.300 nan 0.000 0.529 548 R N 2.379 122.898 120.500 0.031 0.000 2.561 548 R HA 0.433 4.773 4.340 0.000 0.000 0.297 548 R C -2.724 173.540 176.300 -0.061 0.000 0.969 548 R CA -1.952 54.133 56.100 -0.026 0.000 0.879 548 R CB 1.862 32.118 30.300 -0.073 0.000 1.178 548 R HN 0.305 nan 8.270 nan 0.000 0.445 549 P HA 0.076 nan 4.420 nan 0.000 0.269 549 P C -1.134 176.057 177.300 -0.182 0.000 1.209 549 P CA -0.090 62.949 63.100 -0.100 0.000 0.776 549 P CB 0.640 32.293 31.700 -0.078 0.000 0.876 550 K N 1.673 121.904 120.400 -0.281 0.000 2.541 550 K HA 0.134 4.454 4.320 0.000 0.000 0.250 550 K C 0.101 176.424 176.600 -0.461 0.000 0.950 550 K CA -0.504 55.503 56.287 -0.467 0.000 0.805 550 K CB 1.650 33.637 32.500 -0.856 0.000 1.166 550 K HN 0.352 nan 8.250 nan 0.000 0.430 551 D N 1.606 121.805 120.400 -0.335 0.000 2.123 551 D HA -0.294 4.346 4.640 0.000 0.000 0.196 551 D C 1.636 177.745 176.300 -0.319 0.000 0.992 551 D CA 1.639 55.443 54.000 -0.328 0.000 0.833 551 D CB -0.545 40.176 40.800 -0.132 0.000 0.954 551 D HN 0.694 nan 8.370 nan 0.000 0.455 552 Y N 0.327 120.577 120.300 -0.083 0.000 2.293 552 Y HA 0.083 4.633 4.550 0.000 0.000 0.291 552 Y C 2.070 177.958 175.900 -0.020 0.000 1.137 552 Y CA 0.436 58.531 58.100 -0.010 0.000 1.202 552 Y CB -0.831 37.606 38.460 -0.039 0.000 0.990 552 Y HN -0.019 nan 8.280 nan 0.000 0.537 553 L N 0.608 121.642 121.223 -0.316 0.000 2.046 553 L HA -0.164 4.176 4.340 0.000 0.000 0.208 553 L C 2.781 179.756 176.870 0.175 0.000 1.077 553 L CA 1.966 56.760 54.840 -0.078 0.000 0.747 553 L CB -0.518 41.327 42.059 -0.356 0.000 0.896 553 L HN 0.260 nan 8.230 nan 0.000 0.432 554 K N -0.699 119.672 120.400 -0.049 0.000 2.001 554 K HA -0.194 4.126 4.320 0.000 0.000 0.208 554 K C 2.257 178.844 176.600 -0.021 0.000 1.048 554 K CA 1.292 57.535 56.287 -0.073 0.000 0.932 554 K CB -0.052 32.303 32.500 -0.242 0.000 0.715 554 K HN 0.304 nan 8.250 nan 0.000 0.437 555 H N 0.144 119.248 119.070 0.057 0.000 2.421 555 H HA -0.139 4.417 4.556 0.000 0.000 0.298 555 H C 2.444 177.812 175.328 0.066 0.000 1.087 555 H CA 1.241 57.319 56.048 0.051 0.000 1.330 555 H CB -0.809 28.984 29.762 0.051 0.000 1.388 555 H HN 0.405 nan 8.280 nan 0.000 0.526 556 C N 0.891 120.327 119.300 0.227 0.000 2.436 556 C HA -0.097 4.363 4.460 0.000 0.000 0.277 556 C C 2.870 177.921 174.990 0.102 0.000 1.241 556 C CA 0.518 59.651 59.018 0.191 0.000 1.721 556 C CB -1.351 26.563 27.740 0.289 0.000 2.043 556 C HN 0.440 nan 8.230 nan 0.000 0.472 557 L N 0.571 121.841 121.223 0.078 0.000 2.079 557 L HA -0.151 4.189 4.340 0.000 0.000 0.210 557 L C 2.690 179.513 176.870 -0.078 0.000 1.081 557 L CA 1.909 56.689 54.840 -0.101 0.000 0.752 557 L CB -0.829 41.141 42.059 -0.148 0.000 0.896 557 L HN 0.484 nan 8.230 nan 0.000 0.433 558 E N 0.058 120.260 120.200 0.003 0.000 2.204 558 E HA -0.194 4.156 4.350 0.000 0.000 0.195 558 E C 1.647 178.255 176.600 0.013 0.000 0.990 558 E CA 0.870 57.279 56.400 0.016 0.000 0.821 558 E CB 0.055 29.799 29.700 0.074 0.000 0.750 558 E HN 0.467 nan 8.360 nan 0.000 0.477 559 R N -0.426 120.088 120.500 0.022 0.000 2.509 559 R HA 0.196 4.536 4.340 0.000 0.000 0.300 559 R C 0.004 176.321 176.300 0.029 0.000 0.985 559 R CA 0.024 56.146 56.100 0.037 0.000 1.092 559 R CB 0.981 31.316 30.300 0.059 0.000 1.237 559 R HN -0.133 nan 8.270 nan 0.000 0.546 560 S N 0.361 116.015 115.700 -0.076 0.000 2.569 560 S HA 0.106 4.576 4.470 0.000 0.000 0.215 560 S C 0.008 174.312 174.600 -0.494 0.000 1.096 560 S CA -0.457 57.586 58.200 -0.262 0.000 1.183 560 S CB 0.877 63.855 63.200 -0.371 0.000 1.324 560 S HN 0.118 nan 8.310 nan 0.000 0.421 561 E N 1.472 121.552 120.200 -0.200 0.000 2.187 561 E HA -0.204 4.146 4.350 0.000 0.000 0.199 561 E C 1.429 177.904 176.600 -0.209 0.000 1.004 561 E CA 1.656 57.954 56.400 -0.170 0.000 0.813 561 E CB -0.665 29.014 29.700 -0.036 0.000 0.736 561 E HN 0.837 nan 8.360 nan 0.000 0.468 562 F N -0.116 119.784 119.950 -0.084 0.000 2.250 562 F HA -0.105 4.422 4.527 0.000 0.000 0.301 562 F C 1.680 177.377 175.800 -0.171 0.000 1.077 562 F CA 0.824 58.764 58.000 -0.099 0.000 1.348 562 F CB -0.686 38.273 39.000 -0.068 0.000 1.040 562 F HN -0.065 nan 8.300 nan 0.000 0.509 563 L N -0.010 120.664 121.223 -0.915 0.000 2.191 563 L HA -0.149 4.191 4.340 0.000 0.000 0.212 563 L C 2.366 178.961 176.870 -0.459 0.000 1.103 563 L CA 1.011 55.433 54.840 -0.698 0.000 0.769 563 L CB -0.467 41.077 42.059 -0.858 0.000 0.908 563 L HN 0.341 nan 8.230 nan 0.000 0.438 564 L N -1.357 119.642 121.223 -0.373 0.000 2.286 564 L HA -0.024 4.316 4.340 0.000 0.000 0.203 564 L C 2.380 179.156 176.870 -0.157 0.000 1.068 564 L CA 0.463 55.145 54.840 -0.262 0.000 0.811 564 L CB -0.250 41.667 42.059 -0.236 0.000 0.989 564 L HN 0.149 nan 8.230 nan 0.000 0.467 565 E N 0.792 120.925 120.200 -0.112 0.000 2.160 565 E HA -0.211 4.139 4.350 0.000 0.000 0.195 565 E C 1.382 177.970 176.600 -0.020 0.000 0.991 565 E CA 1.044 57.418 56.400 -0.043 0.000 0.810 565 E CB 0.036 29.735 29.700 -0.001 0.000 0.742 565 E HN 0.386 nan 8.360 nan 0.000 0.466 566 K N 0.271 120.653 120.400 -0.030 0.000 2.387 566 K HA 0.177 4.497 4.320 0.000 0.000 0.198 566 K C -0.313 176.248 176.600 -0.066 0.000 1.022 566 K CA -0.154 56.130 56.287 -0.004 0.000 1.128 566 K CB 0.441 32.963 32.500 0.037 0.000 0.853 566 K HN -0.017 nan 8.250 nan 0.000 0.523 567 R N 0.537 120.968 120.500 -0.115 0.000 3.264 567 R HA -0.198 4.142 4.340 0.000 0.000 0.251 567 R C 0.616 176.791 176.300 -0.208 0.000 0.971 567 R CA 0.160 56.186 56.100 -0.124 0.000 0.658 567 R CB -2.297 27.985 30.300 -0.029 0.000 1.095 567 R HN 0.310 nan 8.270 nan 0.000 0.443 568 I N 0.033 120.364 120.570 -0.397 0.000 2.429 568 I HA -0.164 4.006 4.170 0.000 0.000 0.247 568 I C 2.352 178.259 176.117 -0.350 0.000 1.099 568 I CA 1.227 62.133 61.300 -0.657 0.000 1.422 568 I CB -0.102 37.375 38.000 -0.870 0.000 1.112 568 I HN 0.359 nan 8.210 nan 0.000 0.430 569 I N -0.001 120.378 120.570 -0.320 0.000 2.916 569 I HA -0.174 3.996 4.170 0.000 0.000 0.267 569 I C 1.707 177.778 176.117 -0.077 0.000 1.263 569 I CA 0.895 62.072 61.300 -0.206 0.000 1.471 569 I CB -0.446 37.274 38.000 -0.467 0.000 1.089 569 I HN 0.329 nan 8.210 nan 0.000 0.468 570 Q N 1.473 121.222 119.800 -0.086 0.000 2.220 570 Q HA 0.257 4.597 4.340 0.000 0.000 0.205 570 Q C 0.543 176.566 176.000 0.039 0.000 0.865 570 Q CA -0.033 55.762 55.803 -0.013 0.000 0.960 570 Q CB 0.130 28.846 28.738 -0.036 0.000 1.097 570 Q HN 0.417 nan 8.270 nan 0.000 0.493 571 S N 0.024 115.764 115.700 0.067 0.000 2.554 571 S HA 0.508 4.978 4.470 0.000 0.000 0.278 571 S C 1.109 175.812 174.600 0.171 0.000 1.242 571 S CA 0.013 58.310 58.200 0.163 0.000 1.051 571 S CB 1.260 64.666 63.200 0.344 0.000 0.986 571 S HN 0.369 nan 8.310 nan 0.000 0.502 572 G N 4.074 112.956 108.800 0.136 0.000 2.471 572 G HA2 -0.057 3.903 3.960 0.000 0.000 0.219 572 G HA3 -0.057 3.903 3.960 0.000 0.000 0.219 572 G C 1.201 176.150 174.900 0.081 0.000 1.125 572 G CA 0.314 45.471 45.100 0.096 0.000 0.775 572 G HN 0.712 nan 8.290 nan 0.000 0.548 573 I N 1.625 122.278 120.570 0.138 0.000 2.315 573 I HA -0.066 4.105 4.170 0.000 0.000 0.248 573 I C 3.117 179.358 176.117 0.206 0.000 1.117 573 I CA 1.067 62.422 61.300 0.091 0.000 1.404 573 I CB -1.087 36.914 38.000 0.002 0.000 1.071 573 I HN 0.252 nan 8.210 nan 0.000 0.419 574 A N 0.870 123.910 122.820 0.366 0.000 1.930 574 A HA -0.117 4.203 4.320 0.000 0.000 0.217 574 A C 2.374 180.074 177.584 0.194 0.000 1.175 574 A CA 1.081 53.313 52.037 0.327 0.000 0.627 574 A CB -0.650 18.507 19.000 0.261 0.000 0.815 574 A HN 0.372 nan 8.150 nan 0.000 0.443 575 L N -1.101 120.213 121.223 0.152 0.000 2.109 575 L HA -0.118 4.222 4.340 0.000 0.000 0.207 575 L C 2.512 179.427 176.870 0.075 0.000 1.086 575 L CA 0.821 55.738 54.840 0.127 0.000 0.760 575 L CB -0.474 41.654 42.059 0.115 0.000 0.910 575 L HN 0.429 nan 8.230 nan 0.000 0.437 576 L N 0.024 121.232 121.223 -0.024 0.000 2.056 576 L HA -0.175 4.166 4.340 0.000 0.000 0.207 576 L C 2.282 179.117 176.870 -0.059 0.000 1.078 576 L CA 1.674 56.419 54.840 -0.158 0.000 0.749 576 L CB -0.466 41.389 42.059 -0.341 0.000 0.901 576 L HN 0.105 nan 8.230 nan 0.000 0.433 577 L N -1.369 119.842 121.223 -0.020 0.000 2.083 577 L HA -0.236 4.104 4.340 0.000 0.000 0.209 577 L C 2.611 179.554 176.870 0.121 0.000 1.083 577 L CA 1.678 56.524 54.840 0.009 0.000 0.752 577 L CB -0.425 41.645 42.059 0.019 0.000 0.899 577 L HN 0.409 nan 8.230 nan 0.000 0.433 578 M N -0.278 119.427 119.600 0.175 0.000 2.086 578 M HA -0.235 4.245 4.480 0.000 0.000 0.261 578 M C 2.239 178.786 176.300 0.412 0.000 1.067 578 M CA 1.847 57.337 55.300 0.317 0.000 1.116 578 M CB -0.029 32.754 32.600 0.305 0.000 1.348 578 M HN 0.195 nan 8.290 nan 0.000 0.407 579 L N 0.041 121.450 121.223 0.310 0.000 2.083 579 L HA -0.220 4.121 4.340 0.000 0.000 0.209 579 L C 2.354 179.503 176.870 0.464 0.000 1.083 579 L CA 1.149 56.211 54.840 0.370 0.000 0.752 579 L CB -0.638 41.623 42.059 0.336 0.000 0.899 579 L HN 0.385 nan 8.230 nan 0.000 0.433 580 I N -1.292 119.479 120.570 0.335 0.000 2.252 580 I HA -0.321 3.849 4.170 0.000 0.000 0.245 580 I C 2.421 178.663 176.117 0.210 0.000 1.102 580 I CA 1.405 62.839 61.300 0.223 0.000 1.385 580 I CB -0.371 37.688 38.000 0.097 0.000 1.064 580 I HN 0.524 nan 8.210 nan 0.000 0.414 581 W N 1.047 122.345 121.300 -0.005 0.000 2.407 581 W HA -0.217 4.443 4.660 0.000 0.000 0.305 581 W C 2.112 178.498 176.519 -0.223 0.000 1.196 581 W CA 1.503 58.728 57.345 -0.199 0.000 1.311 581 W CB -0.311 28.883 29.460 -0.444 0.000 1.135 581 W HN 0.117 nan 8.180 nan 0.000 0.514 582 Y N 0.409 120.781 120.300 0.121 0.000 2.347 582 Y HA 0.129 4.679 4.550 0.000 0.000 0.294 582 Y C 1.495 177.411 175.900 0.027 0.000 1.117 582 Y CA 0.825 58.945 58.100 0.033 0.000 1.184 582 Y CB -0.453 38.089 38.460 0.137 0.000 1.047 582 Y HN -0.493 nan 8.280 nan 0.000 0.546 583 R N 1.371 122.034 120.500 0.272 0.000 2.441 583 R HA 0.238 4.578 4.340 0.000 0.000 0.284 583 R C -2.696 173.735 176.300 0.219 0.000 1.070 583 R CA -2.091 54.120 56.100 0.184 0.000 1.047 583 R CB -0.229 30.152 30.300 0.134 0.000 1.016 583 R HN -0.027 nan 8.270 nan 0.000 0.477 584 P HA 0.011 nan 4.420 nan 0.000 0.271 584 P C 0.938 178.402 177.300 0.274 0.000 1.216 584 P CA -0.160 63.015 63.100 0.124 0.000 0.771 584 P CB 0.642 32.370 31.700 0.046 0.000 0.864 585 V N 3.165 123.221 119.914 0.236 0.000 2.380 585 V HA -0.334 3.786 4.120 0.000 0.000 0.251 585 V C 2.346 178.648 176.094 0.347 0.000 1.063 585 V CA 2.668 65.141 62.300 0.289 0.000 1.055 585 V CB -1.662 30.226 31.823 0.107 0.000 0.657 585 V HN 0.691 nan 8.190 nan 0.000 0.455 586 A N -0.436 122.506 122.820 0.202 0.000 2.032 586 A HA -0.276 4.044 4.320 0.000 0.000 0.221 586 A C 2.138 179.823 177.584 0.169 0.000 1.165 586 A CA 1.973 54.105 52.037 0.157 0.000 0.645 586 A CB -0.481 18.576 19.000 0.094 0.000 0.807 586 A HN 0.681 nan 8.150 nan 0.000 0.453 587 E N -1.533 118.761 120.200 0.157 0.000 2.347 587 E HA -0.002 4.348 4.350 0.000 0.000 0.196 587 E C -0.448 176.182 176.600 0.049 0.000 1.008 587 E CA -0.060 56.383 56.400 0.071 0.000 0.852 587 E CB -0.046 29.598 29.700 -0.093 0.000 0.783 587 E HN 0.672 nan 8.360 nan 0.000 0.505 588 F N 0.896 120.942 119.950 0.160 0.000 2.370 588 F HA 0.319 4.846 4.527 0.000 0.000 0.319 588 F C 0.857 176.721 175.800 0.107 0.000 1.129 588 F CA -0.983 57.112 58.000 0.160 0.000 1.109 588 F CB 0.443 39.544 39.000 0.168 0.000 1.262 588 F HN -0.191 nan 8.300 nan 0.000 0.534 589 A N 1.633 124.614 122.820 0.267 0.000 2.498 589 A HA 0.073 4.393 4.320 0.000 0.000 0.239 589 A C 1.278 178.952 177.584 0.149 0.000 1.068 589 A CA -0.471 51.654 52.037 0.147 0.000 0.766 589 A CB 0.295 19.343 19.000 0.079 0.000 1.003 589 A HN 0.832 nan 8.150 nan 0.000 0.497 590 Q N 1.466 121.328 119.800 0.103 0.000 2.133 590 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 590 Q C 2.409 178.454 176.000 0.075 0.000 0.991 590 Q CA 2.365 58.219 55.803 0.085 0.000 0.867 590 Q CB -0.593 28.181 28.738 0.060 0.000 0.911 590 Q HN 1.051 nan 8.270 nan 0.000 0.417 591 S N -0.364 115.375 115.700 0.065 0.000 2.474 591 S HA -0.056 4.414 4.470 0.000 0.000 0.235 591 S C 1.775 176.415 174.600 0.067 0.000 0.997 591 S CA 0.739 58.972 58.200 0.056 0.000 0.949 591 S CB -0.125 63.101 63.200 0.042 0.000 0.766 591 S HN 0.384 nan 8.310 nan 0.000 0.517 592 I N 0.256 120.882 120.570 0.093 0.000 3.941 592 I HA 0.091 4.261 4.170 0.000 0.000 0.321 592 I C 2.219 178.375 176.117 0.064 0.000 1.284 592 I CA 0.028 61.387 61.300 0.099 0.000 1.226 592 I CB 0.027 38.121 38.000 0.156 0.000 1.045 592 I HN 0.217 nan 8.210 nan 0.000 0.420 593 Q N 0.058 119.903 119.800 0.074 0.000 2.133 593 Q HA -0.275 4.065 4.340 0.000 0.000 0.208 593 Q C 2.247 178.248 176.000 0.003 0.000 0.991 593 Q CA 2.244 58.067 55.803 0.034 0.000 0.867 593 Q CB -0.280 28.505 28.738 0.079 0.000 0.911 593 Q HN 0.466 nan 8.270 nan 0.000 0.417 594 S N 0.166 115.880 115.700 0.024 0.000 2.370 594 S HA -0.219 4.251 4.470 0.000 0.000 0.226 594 S C 1.891 176.502 174.600 0.019 0.000 1.033 594 S CA 1.432 59.642 58.200 0.017 0.000 1.011 594 S CB -0.081 63.132 63.200 0.022 0.000 0.852 594 S HN 0.293 nan 8.310 nan 0.000 0.457 595 R N -0.032 120.493 120.500 0.042 0.000 2.090 595 R HA 0.063 4.403 4.340 0.000 0.000 0.228 595 R C 2.079 178.454 176.300 0.124 0.000 1.110 595 R CA 1.327 57.483 56.100 0.094 0.000 0.973 595 R CB -0.209 30.169 30.300 0.130 0.000 0.869 595 R HN 0.400 nan 8.270 nan 0.000 0.440 596 I N 0.598 121.162 120.570 -0.010 0.000 2.361 596 I HA -0.198 3.972 4.170 0.000 0.000 0.251 596 I C 2.226 178.317 176.117 -0.043 0.000 1.133 596 I CA 1.033 62.253 61.300 -0.134 0.000 1.413 596 I CB -0.833 36.816 38.000 -0.585 0.000 1.073 596 I HN 0.053 nan 8.210 nan 0.000 0.424 597 V N 0.971 120.863 119.914 -0.036 0.000 2.343 597 V HA -0.246 3.874 4.120 0.000 0.000 0.247 597 V C 2.434 178.520 176.094 -0.013 0.000 1.051 597 V CA 1.595 63.881 62.300 -0.023 0.000 1.036 597 V CB -0.645 31.166 31.823 -0.020 0.000 0.654 597 V HN 0.413 nan 8.190 nan 0.000 0.451 598 E N -1.063 119.125 120.200 -0.020 0.000 2.058 598 E HA -0.277 4.074 4.350 0.000 0.000 0.194 598 E C 2.034 178.546 176.600 -0.146 0.000 0.997 598 E CA 1.941 58.281 56.400 -0.101 0.000 0.801 598 E CB -0.251 29.361 29.700 -0.146 0.000 0.746 598 E HN 0.716 nan 8.360 nan 0.000 0.450 599 W N 1.249 122.523 121.300 -0.043 0.000 2.402 599 W HA -0.073 4.587 4.660 0.000 0.000 0.286 599 W C 2.226 178.737 176.519 -0.013 0.000 1.221 599 W CA 0.721 58.050 57.345 -0.026 0.000 1.257 599 W CB 0.086 29.523 29.460 -0.038 0.000 1.120 599 W HN -0.043 nan 8.180 nan 0.000 0.551 600 K N 0.257 120.749 120.400 0.154 0.000 2.097 600 K HA -0.169 4.151 4.320 0.000 0.000 0.206 600 K C 1.636 178.262 176.600 0.043 0.000 1.049 600 K CA 1.554 57.889 56.287 0.079 0.000 0.933 600 K CB -0.194 32.306 32.500 -0.001 0.000 0.717 600 K HN 0.268 nan 8.250 nan 0.000 0.442 601 E N 0.224 120.425 120.200 0.002 0.000 2.107 601 E HA -0.182 4.168 4.350 0.000 0.000 0.191 601 E C 2.036 178.624 176.600 -0.021 0.000 0.982 601 E CA 0.693 57.078 56.400 -0.025 0.000 0.809 601 E CB 0.014 29.680 29.700 -0.056 0.000 0.756 601 E HN 0.091 nan 8.360 nan 0.000 0.459 602 R N 1.158 121.628 120.500 -0.049 0.000 2.073 602 R HA -0.138 4.203 4.340 0.000 0.000 0.234 602 R C 2.011 178.351 176.300 0.068 0.000 1.134 602 R CA 1.131 57.188 56.100 -0.073 0.000 0.952 602 R CB -0.561 29.589 30.300 -0.251 0.000 0.850 602 R HN 0.076 nan 8.270 nan 0.000 0.433 603 L N 0.965 122.313 121.223 0.208 0.000 2.056 603 L HA -0.099 4.241 4.340 0.000 0.000 0.207 603 L C 1.638 178.768 176.870 0.433 0.000 1.078 603 L CA 1.887 56.973 54.840 0.410 0.000 0.749 603 L CB -0.786 41.572 42.059 0.498 0.000 0.901 603 L HN 0.212 nan 8.230 nan 0.000 0.433 604 D N -0.865 119.684 120.400 0.248 0.000 2.178 604 D HA -0.181 4.459 4.640 0.000 0.000 0.202 604 D C 2.179 178.541 176.300 0.103 0.000 0.974 604 D CA 0.728 54.831 54.000 0.172 0.000 0.841 604 D CB 0.130 40.948 40.800 0.029 0.000 0.953 604 D HN 0.095 nan 8.370 nan 0.000 0.478 605 K N 1.105 121.530 120.400 0.041 0.000 2.155 605 K HA -0.049 4.271 4.320 0.000 0.000 0.203 605 K C 1.593 178.136 176.600 -0.094 0.000 1.052 605 K CA 1.068 57.338 56.287 -0.028 0.000 0.948 605 K CB 0.151 32.619 32.500 -0.054 0.000 0.728 605 K HN 0.076 nan 8.250 nan 0.000 0.448 606 E N -1.189 118.914 120.200 -0.162 0.000 2.307 606 E HA 0.066 4.416 4.350 0.000 0.000 0.195 606 E C -0.512 175.608 176.600 -0.800 0.000 0.975 606 E CA 0.289 56.371 56.400 -0.530 0.000 0.878 606 E CB 0.375 29.622 29.700 -0.754 0.000 0.845 606 E HN 0.139 nan 8.360 nan 0.000 0.488 607 F N 1.158 121.169 119.950 0.102 0.000 2.553 607 F HA 0.188 4.715 4.527 0.000 0.000 0.335 607 F C 0.362 176.304 175.800 0.237 0.000 1.148 607 F CA -1.112 56.965 58.000 0.128 0.000 0.963 607 F CB 1.487 40.505 39.000 0.030 0.000 1.217 607 F HN -0.229 nan 8.300 nan 0.000 0.441 608 S N 2.276 118.161 115.700 0.309 0.000 2.614 608 S HA 0.231 4.701 4.470 0.000 0.000 0.265 608 S C 1.032 175.856 174.600 0.373 0.000 1.303 608 S CA -0.776 57.580 58.200 0.260 0.000 1.000 608 S CB 1.167 64.456 63.200 0.148 0.000 0.935 608 S HN 0.702 nan 8.310 nan 0.000 0.551 609 L N 1.845 123.253 121.223 0.309 0.000 2.012 609 L HA -0.109 4.231 4.340 0.000 0.000 0.210 609 L C 2.641 179.691 176.870 0.300 0.000 1.073 609 L CA 2.668 57.727 54.840 0.365 0.000 0.748 609 L CB -1.662 40.520 42.059 0.204 0.000 0.891 609 L HN 1.009 nan 8.230 nan 0.000 0.431 610 S N -1.714 114.096 115.700 0.184 0.000 2.382 610 S HA -0.169 4.301 4.470 0.000 0.000 0.228 610 S C 1.964 176.633 174.600 0.115 0.000 1.027 610 S CA 1.426 59.695 58.200 0.115 0.000 0.991 610 S CB -1.318 61.921 63.200 0.064 0.000 0.823 610 S HN 0.272 nan 8.310 nan 0.000 0.469 611 V N 0.768 120.779 119.914 0.162 0.000 2.407 611 V HA -0.133 3.987 4.120 0.000 0.000 0.248 611 V C 2.294 178.487 176.094 0.166 0.000 1.055 611 V CA 2.036 64.436 62.300 0.166 0.000 1.049 611 V CB -1.032 30.924 31.823 0.222 0.000 0.662 611 V HN 0.657 nan 8.190 nan 0.000 0.455 612 Y N 0.954 121.295 120.300 0.067 0.000 2.220 612 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 612 Y C 2.592 178.475 175.900 -0.027 0.000 1.129 612 Y CA 1.712 59.742 58.100 -0.117 0.000 1.161 612 Y CB -0.357 37.881 38.460 -0.370 0.000 0.997 612 Y HN 0.264 nan 8.280 nan 0.000 0.522 613 Q N -0.038 119.729 119.800 -0.056 0.000 2.181 613 Q HA -0.244 4.096 4.340 0.000 0.000 0.205 613 Q C 2.083 178.036 176.000 -0.079 0.000 0.980 613 Q CA 1.797 57.543 55.803 -0.094 0.000 0.862 613 Q CB -0.171 28.610 28.738 0.070 0.000 0.905 613 Q HN 0.238 nan 8.270 nan 0.000 0.429 614 K N 0.850 121.227 120.400 -0.038 0.000 2.147 614 K HA -0.099 4.221 4.320 0.000 0.000 0.205 614 K C 1.692 178.323 176.600 0.052 0.000 1.049 614 K CA 1.360 57.656 56.287 0.015 0.000 0.936 614 K CB -0.034 32.471 32.500 0.009 0.000 0.722 614 K HN 0.158 nan 8.250 nan 0.000 0.446 615 M N 0.212 119.767 119.600 -0.076 0.000 2.132 615 M HA -0.094 4.386 4.480 0.000 0.000 0.263 615 M C 1.953 178.206 176.300 -0.079 0.000 1.065 615 M CA 1.482 56.740 55.300 -0.070 0.000 1.122 615 M CB -0.175 32.333 32.600 -0.153 0.000 1.365 615 M HN -0.002 nan 8.290 nan 0.000 0.411 616 K N -0.123 120.152 120.400 -0.208 0.000 2.147 616 K HA -0.147 4.173 4.320 0.000 0.000 0.205 616 K C 1.874 178.457 176.600 -0.028 0.000 1.049 616 K CA 1.358 57.569 56.287 -0.128 0.000 0.936 616 K CB -0.431 31.971 32.500 -0.164 0.000 0.722 616 K HN 0.254 nan 8.250 nan 0.000 0.446 617 F N 3.107 122.990 119.950 -0.112 0.000 2.075 617 F HA -0.202 4.325 4.527 0.000 0.000 0.297 617 F C 1.824 177.584 175.800 -0.066 0.000 1.113 617 F CA 1.482 59.432 58.000 -0.082 0.000 1.218 617 F CB -0.298 38.667 39.000 -0.057 0.000 0.984 617 F HN 0.017 nan 8.300 nan 0.000 0.472 618 N N 0.586 119.331 118.700 0.075 0.000 2.104 618 N HA -0.167 4.573 4.740 0.000 0.000 0.190 618 N C 2.061 177.532 175.510 -0.064 0.000 1.024 618 N CA 1.731 54.779 53.050 -0.004 0.000 0.853 618 N CB -0.819 37.736 38.487 0.113 0.000 1.008 618 N HN 0.272 nan 8.380 nan 0.000 0.424 619 V N 1.551 121.449 119.914 -0.026 0.000 2.261 619 V HA -0.203 3.917 4.120 0.000 0.000 0.246 619 V C 2.438 178.481 176.094 -0.086 0.000 1.047 619 V CA 1.878 64.191 62.300 0.022 0.000 1.015 619 V CB -1.095 30.745 31.823 0.028 0.000 0.642 619 V HN 0.308 nan 8.190 nan 0.000 0.446 620 A N -0.528 122.110 122.820 -0.304 0.000 1.978 620 A HA -0.210 4.110 4.320 0.000 0.000 0.220 620 A C 2.073 179.296 177.584 -0.601 0.000 1.170 620 A CA 1.983 53.620 52.037 -0.667 0.000 0.636 620 A CB -0.422 18.256 19.000 -0.536 0.000 0.810 620 A HN 0.452 nan 8.150 nan 0.000 0.448 621 M N -1.464 117.857 119.600 -0.465 0.000 2.561 621 M HA 0.156 4.636 4.480 0.000 0.000 0.238 621 M C 1.409 177.633 176.300 -0.127 0.000 1.131 621 M CA 0.680 55.759 55.300 -0.368 0.000 1.046 621 M CB -1.085 31.187 32.600 -0.546 0.000 1.532 621 M HN 0.790 nan 8.290 nan 0.000 0.497 622 G N 2.634 111.427 108.800 -0.012 0.000 2.176 622 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 622 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 622 G C 0.172 175.132 174.900 0.100 0.000 1.024 622 G CA 0.653 45.840 45.100 0.145 0.000 0.755 622 G HN 0.589 nan 8.290 nan 0.000 0.507 623 I N -3.110 117.489 120.570 0.049 0.000 3.237 623 I HA 0.879 5.049 4.170 0.000 0.000 0.308 623 I C 0.979 177.145 176.117 0.082 0.000 1.093 623 I CA -1.192 60.141 61.300 0.055 0.000 1.001 623 I CB 1.156 39.177 38.000 0.034 0.000 1.245 623 I HN 0.204 nan 8.210 nan 0.000 0.485 624 G N 1.350 110.201 108.800 0.085 0.000 2.202 624 G HA2 0.237 4.198 3.960 0.000 0.000 0.251 624 G HA3 0.237 4.198 3.960 0.000 0.000 0.251 624 G C 1.045 176.023 174.900 0.130 0.000 1.219 624 G CA 0.103 45.268 45.100 0.109 0.000 0.943 624 G HN 0.865 nan 8.290 nan 0.000 0.465 625 V N 2.281 122.283 119.914 0.147 0.000 2.453 625 V HA -0.168 3.952 4.120 0.000 0.000 0.252 625 V C 2.041 178.238 176.094 0.171 0.000 1.068 625 V CA 1.433 63.829 62.300 0.160 0.000 1.070 625 V CB -0.612 31.318 31.823 0.179 0.000 0.664 625 V HN 0.598 nan 8.190 nan 0.000 0.461 626 L N 0.411 121.755 121.223 0.203 0.000 2.728 626 L HA 0.357 4.697 4.340 0.000 0.000 0.235 626 L C 0.306 177.246 176.870 0.116 0.000 1.197 626 L CA -0.333 54.599 54.840 0.154 0.000 0.992 626 L CB -0.442 41.698 42.059 0.135 0.000 1.263 626 L HN 0.315 nan 8.230 nan 0.000 0.484 627 D N 0.000 120.471 120.400 0.118 0.000 6.856 627 D HA 0.000 4.640 4.640 0.000 0.000 0.175 627 D CA 0.000 54.059 54.000 0.099 0.000 0.868 627 D CB 0.000 40.862 40.800 0.103 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683