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 1svo_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 0.000 176.641 176.600 0.068 0.000 0.988 266 K CA 0.000 56.316 56.287 0.049 0.000 0.838 266 K CB 0.000 32.526 32.500 0.044 0.000 1.064 267 Q N 2.196 122.047 119.800 0.084 0.000 3.021 267 Q HA 0.387 4.727 4.340 0.000 0.000 0.234 267 Q C -1.389 174.705 176.000 0.156 0.000 0.930 267 Q CA -0.238 55.633 55.803 0.114 0.000 0.714 267 Q CB 1.144 29.932 28.738 0.084 0.000 1.325 267 Q HN 0.139 nan 8.270 nan 0.000 0.473 268 V N 1.455 121.493 119.914 0.207 0.000 2.872 268 V HA 0.181 4.302 4.120 0.000 0.000 0.307 268 V C 0.516 176.805 176.094 0.325 0.000 1.072 268 V CA -0.023 62.426 62.300 0.249 0.000 1.148 268 V CB 1.404 33.391 31.823 0.273 0.000 0.954 268 V HN 0.725 nan 8.190 nan 0.000 0.490 269 S N 2.695 118.555 115.700 0.267 0.000 2.452 269 S HA 0.219 4.689 4.470 0.000 0.000 0.284 269 S C 0.287 175.072 174.600 0.308 0.000 1.171 269 S CA -0.562 57.805 58.200 0.277 0.000 1.064 269 S CB 0.144 63.454 63.200 0.183 0.000 0.967 269 S HN 0.626 nan 8.310 nan 0.000 0.484 270 W N 3.936 125.254 121.300 0.030 0.000 2.476 270 W HA 0.225 4.885 4.660 0.000 0.000 0.281 270 W C 2.257 178.763 176.519 -0.022 0.000 1.230 270 W CA 0.082 57.427 57.345 0.001 0.000 1.287 270 W CB -0.308 29.159 29.460 0.012 0.000 1.108 270 W HN 0.628 nan 8.180 nan 0.000 0.567 271 K N 0.295 120.836 120.400 0.234 0.000 2.155 271 K HA -0.081 4.239 4.320 0.000 0.000 0.203 271 K C 1.952 178.620 176.600 0.113 0.000 1.052 271 K CA 0.798 57.167 56.287 0.137 0.000 0.948 271 K CB -0.328 32.237 32.500 0.109 0.000 0.728 271 K HN 0.125 nan 8.250 nan 0.000 0.448 272 L N 0.312 121.615 121.223 0.132 0.000 2.109 272 L HA -0.146 4.195 4.340 0.000 0.000 0.207 272 L C 2.069 179.019 176.870 0.132 0.000 1.086 272 L CA 0.779 55.735 54.840 0.195 0.000 0.760 272 L CB -0.054 42.151 42.059 0.242 0.000 0.910 272 L HN 0.050 nan 8.230 nan 0.000 0.437 273 V N -0.726 119.117 119.914 -0.118 0.000 2.358 273 V HA -0.270 3.850 4.120 0.000 0.000 0.246 273 V C 2.490 178.448 176.094 -0.226 0.000 1.047 273 V CA 2.227 64.227 62.300 -0.501 0.000 1.035 273 V CB -0.710 30.636 31.823 -0.794 0.000 0.658 273 V HN 0.467 nan 8.190 nan 0.000 0.452 274 T N -0.514 113.983 114.554 -0.095 0.000 2.788 274 T HA -0.209 4.141 4.350 0.000 0.000 0.268 274 T C 1.790 176.482 174.700 -0.014 0.000 1.044 274 T CA 1.607 63.681 62.100 -0.044 0.000 1.139 274 T CB -0.203 68.674 68.868 0.016 0.000 0.867 274 T HN 0.585 nan 8.240 nan 0.000 0.454 275 E N -0.048 120.183 120.200 0.051 0.000 2.031 275 E HA -0.162 4.188 4.350 0.000 0.000 0.193 275 E C 1.954 178.599 176.600 0.075 0.000 0.994 275 E CA 1.217 57.676 56.400 0.098 0.000 0.800 275 E CB -0.279 29.538 29.700 0.195 0.000 0.752 275 E HN 0.531 nan 8.360 nan 0.000 0.447 276 Y N 1.153 121.413 120.300 -0.066 0.000 2.151 276 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 276 Y C 2.087 177.851 175.900 -0.226 0.000 1.166 276 Y CA 1.576 59.548 58.100 -0.213 0.000 1.163 276 Y CB -0.496 37.747 38.460 -0.362 0.000 0.974 276 Y HN 0.018 nan 8.280 nan 0.000 0.511 277 A N -0.189 122.468 122.820 -0.273 0.000 1.898 277 A HA -0.164 4.156 4.320 0.000 0.000 0.216 277 A C 2.211 179.643 177.584 -0.254 0.000 1.181 277 A CA 1.815 53.666 52.037 -0.311 0.000 0.620 277 A CB -0.645 18.248 19.000 -0.178 0.000 0.819 277 A HN 0.468 nan 8.150 nan 0.000 0.442 278 M N 0.022 119.530 119.600 -0.153 0.000 2.296 278 M HA -0.072 4.408 4.480 0.000 0.000 0.265 278 M C 1.267 177.508 176.300 -0.098 0.000 1.064 278 M CA 1.190 56.432 55.300 -0.096 0.000 1.109 278 M CB -1.069 31.508 32.600 -0.038 0.000 1.396 278 M HN 0.513 nan 8.290 nan 0.000 0.430 279 E N -1.393 118.729 120.200 -0.130 0.000 2.479 279 E HA 0.041 4.391 4.350 0.000 0.000 0.193 279 E C 0.841 177.336 176.600 -0.176 0.000 1.049 279 E CA 0.303 56.660 56.400 -0.071 0.000 0.870 279 E CB 0.246 29.998 29.700 0.086 0.000 0.944 279 E HN 0.360 nan 8.360 nan 0.000 0.492 280 T N 0.170 114.529 114.554 -0.325 0.000 3.040 280 T HA 0.072 4.422 4.350 0.000 0.000 0.266 280 T C 0.347 174.916 174.700 -0.219 0.000 1.005 280 T CA -0.332 61.553 62.100 -0.358 0.000 0.906 280 T CB 0.365 68.835 68.868 -0.664 0.000 1.082 280 T HN 0.032 nan 8.240 nan 0.000 0.531 281 K N 0.336 120.632 120.400 -0.173 0.000 3.020 281 K HA -0.181 4.139 4.320 0.000 0.000 0.266 281 K C 0.136 176.662 176.600 -0.123 0.000 1.067 281 K CA 0.267 56.484 56.287 -0.116 0.000 0.780 281 K CB -2.423 30.030 32.500 -0.079 0.000 1.220 281 K HN 0.497 nan 8.250 nan 0.000 0.483 282 C N 2.566 121.764 119.300 -0.170 0.000 2.540 282 C HA 0.117 4.577 4.460 0.000 0.000 0.377 282 C C 1.282 176.206 174.990 -0.110 0.000 1.274 282 C CA 0.130 59.058 59.018 -0.150 0.000 1.718 282 C CB -0.570 27.047 27.740 -0.205 0.000 2.391 282 C HN 0.503 nan 8.230 nan 0.000 0.565 283 D N 2.239 122.591 120.400 -0.080 0.000 2.369 283 D HA 0.097 4.737 4.640 0.000 0.000 0.211 283 D C 0.104 176.374 176.300 -0.050 0.000 1.077 283 D CA 0.010 53.974 54.000 -0.060 0.000 0.842 283 D CB -0.038 40.733 40.800 -0.048 0.000 0.947 283 D HN 0.516 nan 8.370 nan 0.000 0.509 284 D N 0.595 120.962 120.400 -0.054 0.000 2.232 284 D HA 0.078 4.718 4.640 0.000 0.000 0.242 284 D C 1.254 177.529 176.300 -0.042 0.000 1.093 284 D CA -0.397 53.578 54.000 -0.042 0.000 0.845 284 D CB 2.257 43.034 40.800 -0.038 0.000 1.124 284 D HN -0.150 nan 8.370 nan 0.000 0.467 285 V N 4.716 124.610 119.914 -0.034 0.000 2.255 285 V HA -0.178 3.942 4.120 0.000 0.000 0.243 285 V C 2.609 178.690 176.094 -0.022 0.000 1.038 285 V CA 0.947 63.228 62.300 -0.032 0.000 1.008 285 V CB -0.504 31.304 31.823 -0.026 0.000 0.645 285 V HN 0.625 nan 8.190 nan 0.000 0.449 286 L N -0.561 120.652 121.223 -0.017 0.000 2.043 286 L HA -0.223 4.117 4.340 0.000 0.000 0.212 286 L C 2.503 179.367 176.870 -0.011 0.000 1.075 286 L CA 1.492 56.325 54.840 -0.011 0.000 0.752 286 L CB -0.536 41.517 42.059 -0.010 0.000 0.891 286 L HN 0.369 nan 8.230 nan 0.000 0.432 287 L N -0.236 120.976 121.223 -0.018 0.000 2.027 287 L HA -0.209 4.132 4.340 0.000 0.000 0.206 287 L C 2.344 179.206 176.870 -0.014 0.000 1.074 287 L CA 1.543 56.371 54.840 -0.019 0.000 0.745 287 L CB -0.595 41.447 42.059 -0.028 0.000 0.898 287 L HN 0.107 nan 8.230 nan 0.000 0.433 288 L N -0.670 120.540 121.223 -0.021 0.000 2.013 288 L HA -0.216 4.124 4.340 0.000 0.000 0.212 288 L C 2.390 179.264 176.870 0.008 0.000 1.073 288 L CA 2.177 57.014 54.840 -0.006 0.000 0.753 288 L CB -1.013 41.013 42.059 -0.056 0.000 0.890 288 L HN 0.428 nan 8.230 nan 0.000 0.432 289 L N -0.071 121.157 121.223 0.009 0.000 2.012 289 L HA -0.076 4.264 4.340 0.000 0.000 0.210 289 L C 2.341 179.241 176.870 0.049 0.000 1.073 289 L CA 2.281 57.164 54.840 0.073 0.000 0.748 289 L CB -1.504 40.600 42.059 0.074 0.000 0.891 289 L HN 0.327 nan 8.230 nan 0.000 0.431 290 G N -0.752 108.050 108.800 0.003 0.000 2.446 290 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 290 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 290 G C 1.475 176.316 174.900 -0.099 0.000 1.168 290 G CA 1.139 46.220 45.100 -0.031 0.000 0.771 290 G HN 0.329 nan 8.290 nan 0.000 0.551 291 M N -0.576 118.966 119.600 -0.096 0.000 2.067 291 M HA -0.011 4.469 4.480 0.000 0.000 0.260 291 M C 2.371 178.296 176.300 -0.625 0.000 1.069 291 M CA 0.960 56.132 55.300 -0.213 0.000 1.117 291 M CB -1.355 31.278 32.600 0.055 0.000 1.334 291 M HN 0.295 nan 8.290 nan 0.000 0.407 292 Y N 0.995 120.920 120.300 -0.625 0.000 2.207 292 Y HA -0.154 4.396 4.550 0.000 0.000 0.287 292 Y C 2.282 177.833 175.900 -0.582 0.000 1.156 292 Y CA 1.450 59.064 58.100 -0.809 0.000 1.182 292 Y CB -0.567 37.485 38.460 -0.680 0.000 0.979 292 Y HN 0.123 nan 8.280 nan 0.000 0.521 293 L N -0.118 120.970 121.223 -0.226 0.000 2.450 293 L HA -0.183 4.157 4.340 0.000 0.000 0.224 293 L C 1.717 178.359 176.870 -0.379 0.000 1.149 293 L CA 1.131 55.869 54.840 -0.171 0.000 0.816 293 L CB -0.346 41.694 42.059 -0.032 0.000 0.932 293 L HN 0.298 nan 8.230 nan 0.000 0.449 294 E N -0.755 119.151 120.200 -0.491 0.000 2.435 294 E HA -0.064 4.286 4.350 0.000 0.000 0.195 294 E C 1.212 177.612 176.600 -0.333 0.000 1.029 294 E CA 0.418 56.610 56.400 -0.346 0.000 0.865 294 E CB 0.158 29.698 29.700 -0.268 0.000 0.833 294 E HN 0.422 nan 8.360 nan 0.000 0.510 295 F N 1.505 121.184 119.950 -0.451 0.000 2.765 295 F HA 0.050 4.577 4.527 0.000 0.000 0.302 295 F C 2.279 177.965 175.800 -0.191 0.000 1.111 295 F CA 0.144 57.868 58.000 -0.460 0.000 1.359 295 F CB -0.368 38.312 39.000 -0.534 0.000 1.097 295 F HN 0.039 nan 8.300 nan 0.000 0.577 296 Q N -0.438 119.214 119.800 -0.247 0.000 2.297 296 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 296 Q C -0.267 175.729 176.000 -0.007 0.000 0.962 296 Q CA 0.998 56.646 55.803 -0.260 0.000 0.879 296 Q CB -0.589 27.913 28.738 -0.393 0.000 0.947 296 Q HN 0.261 nan 8.270 nan 0.000 0.462 297 Y N 2.491 123.018 120.300 0.377 0.000 2.304 297 Y HA 0.191 4.741 4.550 0.000 0.000 0.327 297 Y C 0.752 177.050 175.900 0.663 0.000 1.209 297 Y CA -1.434 56.929 58.100 0.439 0.000 1.299 297 Y CB 0.728 39.368 38.460 0.299 0.000 1.249 297 Y HN 0.076 nan 8.280 nan 0.000 0.519 298 S N 2.465 118.507 115.700 0.570 0.000 2.552 298 S HA -0.056 4.414 4.470 0.000 0.000 0.289 298 S C 0.467 175.118 174.600 0.085 0.000 1.304 298 S CA -0.500 57.730 58.200 0.050 0.000 1.063 298 S CB -0.338 62.827 63.200 -0.058 0.000 0.848 298 S HN 0.728 nan 8.310 nan 0.000 0.499 299 F N 1.034 120.726 119.950 -0.430 0.000 2.789 299 F HA 0.304 4.831 4.527 0.000 0.000 0.300 299 F C 1.459 177.121 175.800 -0.230 0.000 1.132 299 F CA -0.201 57.480 58.000 -0.532 0.000 1.404 299 F CB -0.363 38.026 39.000 -1.018 0.000 1.114 299 F HN 0.606 nan 8.300 nan 0.000 0.584 300 E N 1.154 120.833 120.200 -0.868 0.000 2.038 300 E HA -0.159 4.191 4.350 0.000 0.000 0.195 300 E C 1.132 177.478 176.600 -0.423 0.000 1.000 300 E CA 1.942 57.867 56.400 -0.792 0.000 0.803 300 E CB -0.219 29.208 29.700 -0.456 0.000 0.750 300 E HN 0.427 nan 8.360 nan 0.000 0.448 301 M N 0.072 119.538 119.600 -0.223 0.000 2.655 301 M HA 0.142 4.622 4.480 0.000 0.000 0.311 301 M C -0.471 175.816 176.300 -0.021 0.000 1.229 301 M CA -0.251 54.983 55.300 -0.109 0.000 0.972 301 M CB 0.754 33.313 32.600 -0.067 0.000 1.366 301 M HN 0.051 nan 8.290 nan 0.000 0.500 302 C N 1.293 120.599 119.300 0.010 0.000 2.624 302 C HA 0.154 4.614 4.460 0.000 0.000 0.397 302 C C 1.780 176.861 174.990 0.152 0.000 1.331 302 C CA -0.340 58.794 59.018 0.193 0.000 1.716 302 C CB -0.923 27.066 27.740 0.415 0.000 2.452 302 C HN 0.797 nan 8.230 nan 0.000 0.586 303 L N 4.657 125.959 121.223 0.132 0.000 2.109 303 L HA -0.035 4.305 4.340 0.000 0.000 0.207 303 L C 2.677 179.626 176.870 0.132 0.000 1.086 303 L CA 1.267 56.162 54.840 0.091 0.000 0.760 303 L CB -0.567 41.523 42.059 0.052 0.000 0.910 303 L HN 0.717 nan 8.230 nan 0.000 0.437 304 K N -0.312 120.200 120.400 0.186 0.000 2.147 304 K HA -0.147 4.173 4.320 0.000 0.000 0.205 304 K C 2.126 178.954 176.600 0.381 0.000 1.049 304 K CA 1.513 57.927 56.287 0.212 0.000 0.936 304 K CB -0.224 32.286 32.500 0.016 0.000 0.722 304 K HN 0.417 nan 8.250 nan 0.000 0.446 305 C N 0.196 119.748 119.300 0.420 0.000 2.522 305 C HA 0.105 4.565 4.460 0.000 0.000 0.280 305 C C 2.411 177.472 174.990 0.120 0.000 1.303 305 C CA -0.177 59.054 59.018 0.355 0.000 1.709 305 C CB -0.566 27.406 27.740 0.387 0.000 2.071 305 C HN 0.377 nan 8.230 nan 0.000 0.492 306 I N 1.194 121.820 120.570 0.093 0.000 2.264 306 I HA -0.237 3.934 4.170 0.000 0.000 0.248 306 I C 2.279 178.394 176.117 -0.004 0.000 1.111 306 I CA 1.648 62.957 61.300 0.016 0.000 1.382 306 I CB -0.307 37.698 38.000 0.008 0.000 1.060 306 I HN 0.420 nan 8.210 nan 0.000 0.418 307 K N 0.478 120.895 120.400 0.029 0.000 2.374 307 K HA 0.106 4.426 4.320 0.000 0.000 0.196 307 K C -0.056 176.545 176.600 0.001 0.000 1.023 307 K CA -0.054 56.242 56.287 0.016 0.000 1.103 307 K CB 0.351 32.876 32.500 0.042 0.000 0.848 307 K HN 0.107 nan 8.250 nan 0.000 0.528 308 K N 1.309 121.688 120.400 -0.035 0.000 3.490 308 K HA -0.232 4.088 4.320 0.000 0.000 0.273 308 K C -0.267 176.458 176.600 0.209 0.000 0.916 308 K CA 0.639 56.819 56.287 -0.178 0.000 0.718 308 K CB -1.172 30.965 32.500 -0.605 0.000 1.477 308 K HN 0.419 nan 8.250 nan 0.000 0.452 309 E N 0.380 120.767 120.200 0.312 0.000 2.318 309 E HA -0.037 4.314 4.350 0.000 0.000 0.193 309 E C 0.190 176.957 176.600 0.279 0.000 0.998 309 E CA 0.518 57.064 56.400 0.243 0.000 0.859 309 E CB 0.247 30.035 29.700 0.148 0.000 0.812 309 E HN 0.253 nan 8.360 nan 0.000 0.492 310 Q N -0.515 119.526 119.800 0.401 0.000 2.275 310 Q HA 0.173 4.513 4.340 0.000 0.000 0.258 310 Q C -2.298 173.632 176.000 -0.118 0.000 0.960 310 Q CA -1.836 54.085 55.803 0.197 0.000 0.801 310 Q CB 1.875 30.716 28.738 0.172 0.000 1.302 310 Q HN -0.093 nan 8.270 nan 0.000 0.433 311 P HA -0.170 nan 4.420 nan 0.000 0.216 311 P C 1.100 178.287 177.300 -0.187 0.000 1.150 311 P CA 1.484 64.208 63.100 -0.626 0.000 0.837 311 P CB 0.316 31.904 31.700 -0.185 0.000 0.786 312 S N -2.809 112.914 115.700 0.038 0.000 2.595 312 S HA -0.125 4.345 4.470 0.000 0.000 0.235 312 S C 1.591 176.430 174.600 0.398 0.000 0.974 312 S CA 0.913 59.217 58.200 0.173 0.000 0.942 312 S CB -1.044 62.190 63.200 0.057 0.000 0.766 312 S HN 0.294 nan 8.310 nan 0.000 0.536 313 H N 0.737 119.959 119.070 0.253 0.000 2.249 313 H HA 0.153 4.709 4.556 0.000 0.000 0.261 313 H C 1.754 177.354 175.328 0.454 0.000 0.976 313 H CA 0.587 56.902 56.048 0.444 0.000 1.322 313 H CB -0.691 29.256 29.762 0.309 0.000 1.418 313 H HN 0.322 nan 8.280 nan 0.000 0.561 314 Y N 1.037 121.493 120.300 0.260 0.000 2.333 314 Y HA 0.074 4.625 4.550 0.000 0.000 0.290 314 Y C 1.636 177.567 175.900 0.053 0.000 1.144 314 Y CA 1.029 59.215 58.100 0.144 0.000 1.228 314 Y CB -0.593 38.013 38.460 0.242 0.000 0.985 314 Y HN 0.077 nan 8.280 nan 0.000 0.542 315 K N -0.810 119.613 120.400 0.038 0.000 2.365 315 K HA -0.033 4.287 4.320 0.000 0.000 0.199 315 K C 0.178 176.517 176.600 -0.434 0.000 1.045 315 K CA 1.221 57.393 56.287 -0.190 0.000 0.962 315 K CB -0.126 32.079 32.500 -0.491 0.000 0.759 315 K HN 0.491 nan 8.250 nan 0.000 0.469 316 Y N -2.651 117.607 120.300 -0.071 0.000 2.499 316 Y HA 0.122 4.672 4.550 0.000 0.000 0.253 316 Y C 1.692 177.264 175.900 -0.546 0.000 1.105 316 Y CA -0.657 57.355 58.100 -0.146 0.000 1.240 316 Y CB -0.383 38.130 38.460 0.087 0.000 1.289 316 Y HN 0.126 nan 8.280 nan 0.000 0.534 317 H N 1.225 119.885 119.070 -0.684 0.000 2.289 317 H HA -0.231 4.325 4.556 0.000 0.000 0.296 317 H C 2.158 177.168 175.328 -0.531 0.000 1.091 317 H CA 2.031 57.566 56.048 -0.855 0.000 1.274 317 H CB 0.281 29.838 29.762 -0.341 0.000 1.364 317 H HN 0.451 nan 8.280 nan 0.000 0.490 318 E N 0.532 120.426 120.200 -0.511 0.000 2.038 318 E HA -0.232 4.119 4.350 0.000 0.000 0.195 318 E C 2.346 178.654 176.600 -0.486 0.000 1.000 318 E CA 1.319 57.197 56.400 -0.871 0.000 0.803 318 E CB -0.053 28.911 29.700 -1.227 0.000 0.750 318 E HN 0.372 nan 8.360 nan 0.000 0.448 319 K N -0.502 119.660 120.400 -0.396 0.000 2.211 319 K HA -0.164 4.156 4.320 0.000 0.000 0.204 319 K C 1.436 177.752 176.600 -0.474 0.000 1.047 319 K CA 1.371 57.423 56.287 -0.391 0.000 0.935 319 K CB 0.019 32.285 32.500 -0.389 0.000 0.728 319 K HN 0.292 nan 8.250 nan 0.000 0.452 320 H N -1.642 117.284 119.070 -0.241 0.000 2.652 320 H HA -0.027 4.529 4.556 0.000 0.000 0.274 320 H C 0.988 176.219 175.328 -0.163 0.000 1.021 320 H CA 0.085 56.000 56.048 -0.221 0.000 1.187 320 H CB 0.210 29.726 29.762 -0.411 0.000 1.505 320 H HN 0.244 nan 8.280 nan 0.000 0.530 321 Y N 2.655 122.894 120.300 -0.102 0.000 2.014 321 Y HA -0.349 4.201 4.550 0.000 0.000 0.272 321 Y C 2.582 178.491 175.900 0.016 0.000 1.164 321 Y CA 2.088 60.193 58.100 0.009 0.000 1.114 321 Y CB -0.577 37.865 38.460 -0.030 0.000 0.961 321 Y HN 0.144 nan 8.280 nan 0.000 0.489 322 A N 0.354 123.096 122.820 -0.131 0.000 1.869 322 A HA -0.374 3.946 4.320 0.000 0.000 0.218 322 A C 2.203 179.707 177.584 -0.133 0.000 1.203 322 A CA 2.542 54.480 52.037 -0.164 0.000 0.638 322 A CB -1.460 17.540 19.000 0.001 0.000 0.831 322 A HN 0.682 nan 8.150 nan 0.000 0.450 323 N N -0.287 118.400 118.700 -0.021 0.000 2.069 323 N HA -0.084 4.656 4.740 0.000 0.000 0.191 323 N C 1.774 177.337 175.510 0.088 0.000 1.031 323 N CA 2.053 55.157 53.050 0.089 0.000 0.852 323 N CB -0.411 38.211 38.487 0.226 0.000 1.018 323 N HN 0.422 nan 8.380 nan 0.000 0.423 324 A N 0.194 122.971 122.820 -0.072 0.000 1.940 324 A HA -0.015 4.306 4.320 0.000 0.000 0.219 324 A C 2.280 179.829 177.584 -0.059 0.000 1.176 324 A CA 1.937 53.882 52.037 -0.152 0.000 0.631 324 A CB -1.171 17.609 19.000 -0.366 0.000 0.814 324 A HN 0.422 nan 8.150 nan 0.000 0.446 325 A N -0.328 122.367 122.820 -0.209 0.000 2.019 325 A HA -0.026 4.295 4.320 0.000 0.000 0.219 325 A C 2.035 179.580 177.584 -0.065 0.000 1.164 325 A CA 1.497 53.409 52.037 -0.208 0.000 0.644 325 A CB -0.511 18.243 19.000 -0.409 0.000 0.805 325 A HN 0.537 nan 8.150 nan 0.000 0.449 326 I N -2.498 118.071 120.570 -0.001 0.000 2.703 326 I HA -0.061 4.110 4.170 0.000 0.000 0.259 326 I C 2.201 178.381 176.117 0.106 0.000 1.151 326 I CA 0.648 61.979 61.300 0.051 0.000 1.470 326 I CB -0.282 37.763 38.000 0.075 0.000 1.112 326 I HN 0.364 nan 8.210 nan 0.000 0.437 327 F N 2.490 122.439 119.950 -0.001 0.000 2.161 327 F HA -0.206 4.321 4.527 0.000 0.000 0.300 327 F C 2.446 178.230 175.800 -0.026 0.000 1.089 327 F CA 1.262 59.269 58.000 0.012 0.000 1.282 327 F CB -0.217 38.849 39.000 0.111 0.000 1.010 327 F HN 0.005 nan 8.300 nan 0.000 0.485 328 A N -0.685 122.142 122.820 0.011 0.000 2.019 328 A HA -0.164 4.156 4.320 0.000 0.000 0.219 328 A C 1.671 179.182 177.584 -0.122 0.000 1.164 328 A CA 1.898 53.879 52.037 -0.094 0.000 0.644 328 A CB -0.642 18.325 19.000 -0.055 0.000 0.805 328 A HN 0.468 nan 8.150 nan 0.000 0.449 329 D N -0.708 119.641 120.400 -0.085 0.000 2.395 329 D HA 0.128 4.768 4.640 0.000 0.000 0.213 329 D C 0.195 176.447 176.300 -0.081 0.000 1.110 329 D CA 0.164 54.124 54.000 -0.066 0.000 0.835 329 D CB 0.336 41.121 40.800 -0.025 0.000 0.965 329 D HN 0.283 nan 8.370 nan 0.000 0.505 330 S N 0.402 116.016 115.700 -0.143 0.000 2.565 330 S HA 0.132 4.602 4.470 0.000 0.000 0.274 330 S C 1.168 175.670 174.600 -0.164 0.000 1.309 330 S CA -0.361 57.759 58.200 -0.134 0.000 1.043 330 S CB 1.439 64.534 63.200 -0.175 0.000 0.939 330 S HN -0.073 nan 8.310 nan 0.000 0.504 331 K N 1.882 122.229 120.400 -0.089 0.000 2.418 331 K HA 0.069 4.389 4.320 0.000 0.000 0.195 331 K C 0.190 176.736 176.600 -0.089 0.000 1.035 331 K CA 0.369 56.609 56.287 -0.077 0.000 1.003 331 K CB -0.041 32.441 32.500 -0.029 0.000 0.793 331 K HN 0.674 nan 8.250 nan 0.000 0.494 332 N N 0.247 118.882 118.700 -0.109 0.000 2.672 332 N HA 0.036 4.776 4.740 0.000 0.000 0.295 332 N C 0.133 175.513 175.510 -0.217 0.000 1.924 332 N CA -0.228 52.757 53.050 -0.108 0.000 0.851 332 N CB 0.544 39.029 38.487 -0.004 0.000 1.281 332 N HN -0.011 nan 8.380 nan 0.000 0.494 333 Q N 0.511 120.110 119.800 -0.336 0.000 2.061 333 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 333 Q C 1.544 177.454 176.000 -0.151 0.000 0.984 333 Q CA 1.861 57.375 55.803 -0.481 0.000 0.846 333 Q CB 0.018 28.293 28.738 -0.771 0.000 0.902 333 Q HN 0.368 nan 8.270 nan 0.000 0.421 334 K N 0.459 120.784 120.400 -0.125 0.000 2.020 334 K HA -0.163 4.157 4.320 0.000 0.000 0.212 334 K C 2.039 178.586 176.600 -0.088 0.000 1.050 334 K CA 2.093 58.339 56.287 -0.069 0.000 0.929 334 K CB -0.498 31.969 32.500 -0.056 0.000 0.714 334 K HN 0.097 nan 8.250 nan 0.000 0.443 335 T N 1.123 115.614 114.554 -0.106 0.000 2.759 335 T HA -0.111 4.239 4.350 0.000 0.000 0.269 335 T C 1.789 176.326 174.700 -0.272 0.000 1.042 335 T CA 1.663 63.708 62.100 -0.092 0.000 1.140 335 T CB -0.264 68.611 68.868 0.012 0.000 0.864 335 T HN 0.188 nan 8.240 nan 0.000 0.455 336 I N 0.709 120.941 120.570 -0.562 0.000 2.142 336 I HA -0.211 3.959 4.170 0.000 0.000 0.240 336 I C 2.681 178.564 176.117 -0.391 0.000 1.078 336 I CA 0.969 61.714 61.300 -0.924 0.000 1.343 336 I CB -0.582 36.928 38.000 -0.818 0.000 1.046 336 I HN 0.317 nan 8.210 nan 0.000 0.405 337 C N 0.173 119.349 119.300 -0.208 0.000 2.413 337 C HA -0.162 4.299 4.460 0.000 0.000 0.277 337 C C 2.862 177.793 174.990 -0.099 0.000 1.265 337 C CA 0.602 59.535 59.018 -0.142 0.000 1.752 337 C CB -1.022 26.681 27.740 -0.061 0.000 1.998 337 C HN 0.527 nan 8.230 nan 0.000 0.489 338 Q N 0.539 120.296 119.800 -0.073 0.000 2.002 338 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 338 Q C 2.165 178.163 176.000 -0.002 0.000 0.988 338 Q CA 1.683 57.471 55.803 -0.026 0.000 0.843 338 Q CB -0.830 27.910 28.738 0.002 0.000 0.908 338 Q HN 0.761 nan 8.270 nan 0.000 0.420 339 Q N -0.526 119.295 119.800 0.036 0.000 2.152 339 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 339 Q C 1.800 177.824 176.000 0.039 0.000 0.985 339 Q CA 1.599 57.456 55.803 0.089 0.000 0.863 339 Q CB -0.087 28.796 28.738 0.241 0.000 0.904 339 Q HN 0.390 nan 8.270 nan 0.000 0.422 340 A N -0.548 122.263 122.820 -0.016 0.000 1.969 340 A HA -0.100 4.220 4.320 0.000 0.000 0.218 340 A C 2.083 179.636 177.584 -0.053 0.000 1.169 340 A CA 1.352 53.358 52.037 -0.050 0.000 0.635 340 A CB -0.301 18.624 19.000 -0.125 0.000 0.810 340 A HN 0.301 nan 8.150 nan 0.000 0.445 341 V N 0.313 120.198 119.914 -0.049 0.000 2.535 341 V HA -0.134 3.986 4.120 0.000 0.000 0.246 341 V C 1.817 177.895 176.094 -0.027 0.000 1.045 341 V CA 1.856 64.128 62.300 -0.046 0.000 1.058 341 V CB -0.629 31.168 31.823 -0.043 0.000 0.689 341 V HN 0.452 nan 8.190 nan 0.000 0.461 342 D N 0.005 120.399 120.400 -0.009 0.000 2.219 342 D HA -0.109 4.531 4.640 0.000 0.000 0.205 342 D C 2.198 178.498 176.300 -0.000 0.000 0.970 342 D CA 1.429 55.430 54.000 0.000 0.000 0.851 342 D CB -0.187 40.623 40.800 0.016 0.000 0.943 342 D HN 0.361 nan 8.370 nan 0.000 0.488 343 T N 0.125 114.679 114.554 -0.001 0.000 2.857 343 T HA -0.037 4.313 4.350 0.000 0.000 0.266 343 T C 2.204 176.896 174.700 -0.014 0.000 1.048 343 T CA 0.414 62.513 62.100 -0.001 0.000 1.139 343 T CB 0.041 68.911 68.868 0.003 0.000 0.874 343 T HN -0.013 nan 8.240 nan 0.000 0.455 344 V N 1.422 121.319 119.914 -0.028 0.000 2.379 344 V HA -0.011 4.109 4.120 0.000 0.000 0.245 344 V C 2.419 178.495 176.094 -0.029 0.000 1.044 344 V CA 1.220 63.498 62.300 -0.038 0.000 1.036 344 V CB -0.562 31.226 31.823 -0.059 0.000 0.664 344 V HN 0.422 nan 8.190 nan 0.000 0.453 345 L N 0.196 121.404 121.223 -0.025 0.000 2.083 345 L HA -0.130 4.210 4.340 0.000 0.000 0.209 345 L C 2.696 179.558 176.870 -0.014 0.000 1.083 345 L CA 1.437 56.265 54.840 -0.020 0.000 0.752 345 L CB -0.725 41.324 42.059 -0.016 0.000 0.899 345 L HN 0.364 nan 8.230 nan 0.000 0.433 346 A N 0.114 122.928 122.820 -0.010 0.000 1.930 346 A HA -0.234 4.086 4.320 0.000 0.000 0.217 346 A C 2.298 179.877 177.584 -0.007 0.000 1.175 346 A CA 1.851 53.885 52.037 -0.005 0.000 0.627 346 A CB -0.320 18.679 19.000 -0.001 0.000 0.815 346 A HN 0.222 nan 8.150 nan 0.000 0.443 347 K N 0.455 120.849 120.400 -0.010 0.000 2.057 347 K HA -0.049 4.271 4.320 0.000 0.000 0.206 347 K C 1.780 178.373 176.600 -0.013 0.000 1.050 347 K CA 1.803 58.084 56.287 -0.011 0.000 0.935 347 K CB -0.255 32.237 32.500 -0.014 0.000 0.715 347 K HN 0.457 nan 8.250 nan 0.000 0.439 348 K N -0.311 120.079 120.400 -0.017 0.000 2.211 348 K HA -0.099 4.221 4.320 0.000 0.000 0.203 348 K C 2.081 178.673 176.600 -0.013 0.000 1.050 348 K CA 1.024 57.301 56.287 -0.017 0.000 0.945 348 K CB -0.048 32.439 32.500 -0.022 0.000 0.732 348 K HN -0.022 nan 8.250 nan 0.000 0.451 349 R N 1.096 121.589 120.500 -0.011 0.000 2.148 349 R HA -0.032 4.308 4.340 0.000 0.000 0.223 349 R C 1.665 177.961 176.300 -0.007 0.000 1.088 349 R CA 1.031 57.126 56.100 -0.009 0.000 0.985 349 R CB -0.403 29.893 30.300 -0.007 0.000 0.880 349 R HN -0.063 nan 8.270 nan 0.000 0.451 350 V N 0.894 120.804 119.914 -0.006 0.000 2.488 350 V HA -0.128 3.992 4.120 0.000 0.000 0.246 350 V C 1.305 177.396 176.094 -0.005 0.000 1.046 350 V CA 1.977 64.275 62.300 -0.005 0.000 1.053 350 V CB -0.374 31.447 31.823 -0.003 0.000 0.679 350 V HN 0.285 nan 8.190 nan 0.000 0.458 351 D N -0.153 120.243 120.400 -0.007 0.000 2.183 351 D HA -0.076 4.564 4.640 0.000 0.000 0.203 351 D C 2.416 178.713 176.300 -0.004 0.000 0.969 351 D CA 1.183 55.179 54.000 -0.006 0.000 0.842 351 D CB -0.086 40.708 40.800 -0.011 0.000 0.957 351 D HN 0.319 nan 8.370 nan 0.000 0.484 352 S N 0.354 116.051 115.700 -0.005 0.000 2.370 352 S HA -0.065 4.406 4.470 0.000 0.000 0.226 352 S C 1.998 176.596 174.600 -0.003 0.000 1.033 352 S CA 0.695 58.893 58.200 -0.004 0.000 1.011 352 S CB -0.064 63.132 63.200 -0.008 0.000 0.852 352 S HN 0.261 nan 8.310 nan 0.000 0.457 353 L N 0.472 121.692 121.223 -0.004 0.000 2.529 353 L HA 0.126 4.467 4.340 0.000 0.000 0.223 353 L C 2.031 178.899 176.870 -0.003 0.000 1.113 353 L CA 0.493 55.331 54.840 -0.004 0.000 0.861 353 L CB -0.086 41.970 42.059 -0.004 0.000 1.012 353 L HN 0.311 nan 8.230 nan 0.000 0.461 354 Q N -0.889 118.910 119.800 -0.002 0.000 2.288 354 Q HA 0.262 4.602 4.340 0.000 0.000 0.256 354 Q C 0.370 176.371 176.000 0.001 0.000 0.835 354 Q CA -0.093 55.709 55.803 -0.001 0.000 0.958 354 Q CB 1.059 29.796 28.738 -0.001 0.000 1.125 354 Q HN 0.341 nan 8.270 nan 0.000 0.513 355 L N 2.459 123.683 121.223 0.002 0.000 2.436 355 L HA 0.204 4.544 4.340 0.000 0.000 0.265 355 L C 0.801 177.677 176.870 0.010 0.000 1.168 355 L CA -0.416 54.426 54.840 0.003 0.000 0.815 355 L CB 0.711 42.769 42.059 -0.001 0.000 1.109 355 L HN 0.088 nan 8.230 nan 0.000 0.462 356 T N -1.411 113.150 114.554 0.011 0.000 2.868 356 T HA 0.209 4.559 4.350 0.000 0.000 0.292 356 T C 1.104 175.826 174.700 0.035 0.000 1.028 356 T CA -0.598 61.513 62.100 0.019 0.000 1.059 356 T CB 0.927 69.806 68.868 0.019 0.000 0.991 356 T HN 0.531 nan 8.240 nan 0.000 0.531 357 R N 0.251 120.786 120.500 0.058 0.000 2.120 357 R HA -0.097 4.243 4.340 0.000 0.000 0.234 357 R C 2.433 178.792 176.300 0.099 0.000 1.123 357 R CA 1.598 57.778 56.100 0.134 0.000 0.975 357 R CB -0.237 30.136 30.300 0.122 0.000 0.866 357 R HN 0.848 nan 8.270 nan 0.000 0.446 358 E N 0.987 121.210 120.200 0.038 0.000 2.106 358 E HA -0.202 4.148 4.350 0.000 0.000 0.192 358 E C 1.822 178.379 176.600 -0.072 0.000 0.984 358 E CA 1.026 57.411 56.400 -0.026 0.000 0.806 358 E CB 0.198 29.902 29.700 0.008 0.000 0.750 358 E HN 0.386 nan 8.360 nan 0.000 0.458 359 Q N -0.341 119.438 119.800 -0.035 0.000 2.224 359 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 359 Q C 2.135 178.084 176.000 -0.085 0.000 0.970 359 Q CA 1.263 57.040 55.803 -0.043 0.000 0.865 359 Q CB -0.040 28.688 28.738 -0.015 0.000 0.922 359 Q HN 0.383 nan 8.270 nan 0.000 0.445 360 M N 0.112 119.657 119.600 -0.090 0.000 2.132 360 M HA -0.145 4.335 4.480 0.000 0.000 0.263 360 M C 2.158 178.241 176.300 -0.361 0.000 1.065 360 M CA 1.251 56.459 55.300 -0.154 0.000 1.122 360 M CB -0.165 32.409 32.600 -0.043 0.000 1.365 360 M HN 0.255 nan 8.290 nan 0.000 0.411 361 L N -0.289 120.652 121.223 -0.470 0.000 2.093 361 L HA -0.177 4.163 4.340 0.000 0.000 0.208 361 L C 2.174 178.634 176.870 -0.684 0.000 1.085 361 L CA 1.405 55.803 54.840 -0.736 0.000 0.755 361 L CB -0.431 41.202 42.059 -0.710 0.000 0.904 361 L HN 0.361 nan 8.230 nan 0.000 0.435 362 T N -0.519 113.810 114.554 -0.375 0.000 2.857 362 T HA -0.101 4.249 4.350 0.000 0.000 0.266 362 T C 1.623 176.295 174.700 -0.045 0.000 1.048 362 T CA 1.054 63.054 62.100 -0.166 0.000 1.139 362 T CB -0.191 68.654 68.868 -0.038 0.000 0.874 362 T HN 0.350 nan 8.240 nan 0.000 0.455 363 N N 1.301 119.951 118.700 -0.084 0.000 2.120 363 N HA -0.079 4.661 4.740 0.000 0.000 0.188 363 N C 2.024 177.523 175.510 -0.019 0.000 1.024 363 N CA 0.988 54.016 53.050 -0.037 0.000 0.852 363 N CB -0.331 38.122 38.487 -0.057 0.000 1.003 363 N HN 0.207 nan 8.380 nan 0.000 0.424 364 R N 0.683 121.130 120.500 -0.089 0.000 2.091 364 R HA -0.023 4.317 4.340 0.000 0.000 0.238 364 R C 1.849 178.258 176.300 0.182 0.000 1.136 364 R CA 1.133 57.214 56.100 -0.031 0.000 0.959 364 R CB -0.756 29.439 30.300 -0.174 0.000 0.856 364 R HN 0.084 nan 8.270 nan 0.000 0.437 365 F N 0.976 120.893 119.950 -0.055 0.000 2.186 365 F HA -0.066 4.461 4.527 0.000 0.000 0.299 365 F C 1.973 177.775 175.800 0.003 0.000 1.090 365 F CA 0.964 58.960 58.000 -0.006 0.000 1.307 365 F CB -0.932 38.099 39.000 0.052 0.000 1.019 365 F HN 0.135 nan 8.300 nan 0.000 0.489 366 N N 0.357 119.181 118.700 0.206 0.000 2.166 366 N HA -0.160 4.580 4.740 0.000 0.000 0.186 366 N C 1.542 177.101 175.510 0.081 0.000 1.019 366 N CA 1.291 54.415 53.050 0.123 0.000 0.856 366 N CB -0.409 38.133 38.487 0.093 0.000 0.993 366 N HN 0.295 nan 8.380 nan 0.000 0.426 367 D N 1.163 121.602 120.400 0.065 0.000 2.084 367 D HA -0.070 4.570 4.640 0.000 0.000 0.194 367 D C 2.235 178.544 176.300 0.016 0.000 0.990 367 D CA 0.579 54.599 54.000 0.032 0.000 0.826 367 D CB -0.151 40.658 40.800 0.015 0.000 0.971 367 D HN 0.204 nan 8.370 nan 0.000 0.453 368 L N 0.723 121.956 121.223 0.016 0.000 2.042 368 L HA -0.177 4.163 4.340 0.000 0.000 0.210 368 L C 2.729 179.557 176.870 -0.070 0.000 1.076 368 L CA 0.687 55.503 54.840 -0.040 0.000 0.749 368 L CB -0.471 41.556 42.059 -0.054 0.000 0.893 368 L HN 0.060 nan 8.230 nan 0.000 0.432 369 L N -0.435 120.762 121.223 -0.044 0.000 2.042 369 L HA -0.260 4.080 4.340 0.000 0.000 0.210 369 L C 2.329 179.240 176.870 0.069 0.000 1.076 369 L CA 1.161 55.985 54.840 -0.026 0.000 0.749 369 L CB -0.658 41.424 42.059 0.039 0.000 0.893 369 L HN 0.325 nan 8.230 nan 0.000 0.432 370 D N -0.029 120.406 120.400 0.058 0.000 2.133 370 D HA -0.195 4.445 4.640 0.000 0.000 0.195 370 D C 2.324 178.647 176.300 0.038 0.000 0.997 370 D CA 1.264 55.302 54.000 0.065 0.000 0.840 370 D CB -0.096 40.730 40.800 0.042 0.000 0.947 370 D HN 0.308 nan 8.370 nan 0.000 0.452 371 R N -0.248 120.239 120.500 -0.021 0.000 2.075 371 R HA 0.016 4.356 4.340 0.000 0.000 0.232 371 R C 2.547 178.765 176.300 -0.136 0.000 1.126 371 R CA 0.814 56.861 56.100 -0.087 0.000 0.963 371 R CB -0.246 29.969 30.300 -0.142 0.000 0.858 371 R HN 0.225 nan 8.270 nan 0.000 0.435 372 M N 0.722 120.258 119.600 -0.107 0.000 2.149 372 M HA -0.190 4.290 4.480 0.000 0.000 0.261 372 M C 1.321 177.817 176.300 0.327 0.000 1.064 372 M CA 1.480 56.760 55.300 -0.033 0.000 1.102 372 M CB -0.198 32.359 32.600 -0.071 0.000 1.369 372 M HN 0.028 nan 8.290 nan 0.000 0.408 373 D N 0.433 121.047 120.400 0.357 0.000 2.144 373 D HA -0.096 4.545 4.640 0.000 0.000 0.199 373 D C 1.880 178.282 176.300 0.170 0.000 0.984 373 D CA 1.333 55.528 54.000 0.325 0.000 0.834 373 D CB -0.194 40.741 40.800 0.225 0.000 0.955 373 D HN 0.417 nan 8.370 nan 0.000 0.465 374 I N 0.079 120.694 120.570 0.075 0.000 2.296 374 I HA -0.162 4.008 4.170 0.000 0.000 0.242 374 I C 2.439 178.523 176.117 -0.055 0.000 1.087 374 I CA 0.513 61.832 61.300 0.031 0.000 1.393 374 I CB -0.189 37.822 38.000 0.019 0.000 1.093 374 I HN -0.113 nan 8.210 nan 0.000 0.421 375 M N 0.261 119.715 119.600 -0.242 0.000 2.082 375 M HA -0.219 4.262 4.480 0.000 0.000 0.258 375 M C 1.674 177.758 176.300 -0.361 0.000 1.069 375 M CA 2.160 57.180 55.300 -0.467 0.000 1.102 375 M CB -0.421 31.543 32.600 -1.061 0.000 1.336 375 M HN 0.110 nan 8.290 nan 0.000 0.404 376 F N -0.147 119.845 119.950 0.070 0.000 2.765 376 F HA 0.311 4.838 4.527 0.000 0.000 0.302 376 F C 1.679 177.534 175.800 0.091 0.000 1.111 376 F CA -0.576 57.494 58.000 0.116 0.000 1.359 376 F CB -1.362 37.785 39.000 0.244 0.000 1.097 376 F HN -0.025 nan 8.300 nan 0.000 0.577 377 G N 0.009 108.915 108.800 0.177 0.000 2.570 377 G HA2 0.201 4.161 3.960 0.000 0.000 0.276 377 G HA3 0.201 4.161 3.960 0.000 0.000 0.276 377 G C 1.073 176.030 174.900 0.094 0.000 1.346 377 G CA 0.255 45.426 45.100 0.118 0.000 1.034 377 G HN 0.230 nan 8.290 nan 0.000 0.512 378 S N -2.203 113.534 115.700 0.062 0.000 2.522 378 S HA -0.017 4.453 4.470 0.000 0.000 0.227 378 S C 1.700 176.327 174.600 0.045 0.000 0.986 378 S CA 1.531 59.758 58.200 0.046 0.000 0.929 378 S CB 0.022 63.235 63.200 0.022 0.000 0.769 378 S HN 0.406 nan 8.310 nan 0.000 0.529 379 T N 1.032 115.619 114.554 0.055 0.000 3.023 379 T HA 0.335 4.685 4.350 0.000 0.000 0.249 379 T C 1.114 175.850 174.700 0.060 0.000 1.050 379 T CA 0.423 62.558 62.100 0.058 0.000 1.088 379 T CB -0.227 68.691 68.868 0.084 0.000 0.946 379 T HN 0.573 nan 8.240 nan 0.000 0.480 380 G N 1.282 110.114 108.800 0.054 0.000 2.667 380 G HA2 0.318 4.278 3.960 0.000 0.000 0.250 380 G HA3 0.318 4.278 3.960 0.000 0.000 0.250 380 G C 0.807 175.733 174.900 0.043 0.000 1.212 380 G CA 0.056 45.172 45.100 0.026 0.000 0.874 380 G HN 0.346 nan 8.290 nan 0.000 0.561 381 S N -1.035 114.686 115.700 0.036 0.000 2.559 381 S HA 0.484 4.954 4.470 0.000 0.000 0.226 381 S C 1.061 175.728 174.600 0.111 0.000 1.000 381 S CA 0.424 58.666 58.200 0.069 0.000 0.948 381 S CB 0.324 63.562 63.200 0.063 0.000 0.870 381 S HN 1.057 nan 8.310 nan 0.000 0.497 382 A N 2.154 125.026 122.820 0.087 0.000 2.488 382 A HA 0.368 4.688 4.320 0.000 0.000 0.249 382 A C -0.012 177.816 177.584 0.407 0.000 1.083 382 A CA -0.158 52.000 52.037 0.201 0.000 0.768 382 A CB 0.011 18.888 19.000 -0.204 0.000 1.017 382 A HN 0.339 nan 8.150 nan 0.000 0.496 383 D N 2.588 123.269 120.400 0.467 0.000 2.313 383 D HA 0.149 4.789 4.640 0.000 0.000 0.239 383 D C 0.907 177.523 176.300 0.525 0.000 1.142 383 D CA -0.226 54.000 54.000 0.377 0.000 0.847 383 D CB 0.848 41.763 40.800 0.192 0.000 1.082 383 D HN 0.486 nan 8.370 nan 0.000 0.480 384 I N 3.463 124.256 120.570 0.372 0.000 2.493 384 I HA -0.156 4.014 4.170 0.000 0.000 0.254 384 I C 1.725 177.942 176.117 0.166 0.000 1.160 384 I CA 0.826 62.201 61.300 0.124 0.000 1.445 384 I CB 0.300 38.251 38.000 -0.082 0.000 1.086 384 I HN 0.439 nan 8.210 nan 0.000 0.433 385 E N 0.489 120.839 120.200 0.251 0.000 2.106 385 E HA -0.240 4.110 4.350 0.000 0.000 0.192 385 E C 1.882 178.499 176.600 0.029 0.000 0.984 385 E CA 1.225 57.729 56.400 0.174 0.000 0.806 385 E CB -0.001 29.823 29.700 0.208 0.000 0.750 385 E HN 0.633 nan 8.360 nan 0.000 0.458 386 E N -0.340 119.888 120.200 0.046 0.000 2.107 386 E HA -0.154 4.196 4.350 0.000 0.000 0.191 386 E C 1.606 178.258 176.600 0.085 0.000 0.982 386 E CA 0.687 57.093 56.400 0.009 0.000 0.809 386 E CB -0.081 29.538 29.700 -0.136 0.000 0.756 386 E HN 0.338 nan 8.360 nan 0.000 0.459 387 W N -0.035 121.330 121.300 0.108 0.000 2.699 387 W HA 0.030 4.690 4.660 0.000 0.000 0.249 387 W C 1.960 178.453 176.519 -0.044 0.000 1.280 387 W CA 0.417 57.817 57.345 0.092 0.000 1.345 387 W CB 0.169 29.737 29.460 0.179 0.000 1.128 387 W HN 0.049 nan 8.180 nan 0.000 0.642 388 M N -0.980 118.607 119.600 -0.021 0.000 2.510 388 M HA 0.171 4.651 4.480 0.000 0.000 0.256 388 M C 2.027 178.285 176.300 -0.069 0.000 1.132 388 M CA 0.785 55.937 55.300 -0.246 0.000 1.105 388 M CB -0.847 31.287 32.600 -0.776 0.000 1.375 388 M HN 0.037 nan 8.290 nan 0.000 0.477 389 A N -0.056 122.786 122.820 0.037 0.000 1.970 389 A HA 0.125 4.445 4.320 0.000 0.000 0.216 389 A C 2.230 179.902 177.584 0.146 0.000 1.170 389 A CA 1.602 53.724 52.037 0.140 0.000 0.645 389 A CB -1.006 18.200 19.000 0.343 0.000 0.816 389 A HN 0.473 nan 8.150 nan 0.000 0.447 390 G N -0.426 108.429 108.800 0.092 0.000 2.403 390 G HA2 -0.035 3.926 3.960 0.000 0.000 0.216 390 G HA3 -0.035 3.926 3.960 0.000 0.000 0.216 390 G C 1.445 176.472 174.900 0.212 0.000 1.154 390 G CA 1.156 46.306 45.100 0.083 0.000 0.784 390 G HN 0.282 nan 8.290 nan 0.000 0.538 391 V N 1.639 121.673 119.914 0.199 0.000 2.295 391 V HA -0.138 3.982 4.120 0.000 0.000 0.246 391 V C 3.310 179.635 176.094 0.384 0.000 1.049 391 V CA 1.999 64.463 62.300 0.272 0.000 1.024 391 V CB -0.944 30.977 31.823 0.163 0.000 0.648 391 V HN 0.454 nan 8.190 nan 0.000 0.447 392 A N -0.890 122.134 122.820 0.341 0.000 1.877 392 A HA -0.284 4.036 4.320 0.000 0.000 0.216 392 A C 1.979 179.695 177.584 0.221 0.000 1.186 392 A CA 2.034 54.200 52.037 0.217 0.000 0.620 392 A CB -0.967 18.012 19.000 -0.036 0.000 0.822 392 A HN 0.708 nan 8.150 nan 0.000 0.443 393 W N 0.453 121.792 121.300 0.066 0.000 2.355 393 W HA -0.144 4.516 4.660 0.000 0.000 0.309 393 W C 1.849 178.410 176.519 0.069 0.000 1.206 393 W CA 1.901 59.268 57.345 0.036 0.000 1.284 393 W CB -0.291 29.148 29.460 -0.035 0.000 1.145 393 W HN 0.254 nan 8.180 nan 0.000 0.502 394 L N -0.661 120.820 121.223 0.430 0.000 2.131 394 L HA -0.275 4.065 4.340 0.000 0.000 0.210 394 L C 2.589 179.525 176.870 0.111 0.000 1.092 394 L CA 1.389 56.404 54.840 0.292 0.000 0.759 394 L CB -0.985 41.268 42.059 0.324 0.000 0.903 394 L HN 0.152 nan 8.230 nan 0.000 0.435 395 H N -1.429 117.700 119.070 0.099 0.000 2.563 395 H HA -0.043 4.513 4.556 0.000 0.000 0.272 395 H C 1.483 176.797 175.328 -0.023 0.000 1.005 395 H CA 0.738 56.832 56.048 0.076 0.000 1.171 395 H CB 0.414 30.326 29.762 0.250 0.000 1.351 395 H HN 0.393 nan 8.280 nan 0.000 0.602 396 C N -0.016 119.227 119.300 -0.096 0.000 3.038 396 C HA 0.076 4.536 4.460 0.000 0.000 0.279 396 C C 2.331 177.147 174.990 -0.290 0.000 1.276 396 C CA -0.420 58.501 59.018 -0.162 0.000 1.697 396 C CB -0.517 27.128 27.740 -0.158 0.000 2.032 396 C HN 0.413 nan 8.230 nan 0.000 0.636 397 L N 0.017 121.015 121.223 -0.375 0.000 2.240 397 L HA 0.313 4.653 4.340 0.000 0.000 0.211 397 L C 0.088 176.809 176.870 -0.247 0.000 1.106 397 L CA 1.946 56.569 54.840 -0.360 0.000 0.793 397 L CB -0.057 41.839 42.059 -0.272 0.000 0.927 397 L HN 0.132 nan 8.230 nan 0.000 0.446 398 L N -1.443 119.634 121.223 -0.243 0.000 2.518 398 L HA 0.513 4.853 4.340 0.000 0.000 0.257 398 L C -2.486 174.236 176.870 -0.248 0.000 0.980 398 L CA -1.365 53.316 54.840 -0.266 0.000 0.837 398 L CB 1.607 43.500 42.059 -0.277 0.000 1.410 398 L HN -0.233 nan 8.230 nan 0.000 0.410 399 P HA 0.285 nan 4.420 nan 0.000 0.276 399 P C -0.963 176.232 177.300 -0.174 0.000 1.235 399 P CA -0.269 62.731 63.100 -0.167 0.000 0.772 399 P CB 0.373 31.997 31.700 -0.127 0.000 0.871 400 K N 1.314 121.604 120.400 -0.184 0.000 3.148 400 K HA -0.243 4.077 4.320 0.000 0.000 0.267 400 K C 0.786 177.269 176.600 -0.195 0.000 0.996 400 K CA 0.079 56.275 56.287 -0.151 0.000 0.737 400 K CB -1.434 31.034 32.500 -0.054 0.000 1.308 400 K HN 0.381 nan 8.250 nan 0.000 0.470 401 M N 1.956 121.325 119.600 -0.386 0.000 2.149 401 M HA -0.193 4.287 4.480 0.000 0.000 0.261 401 M C 1.799 178.040 176.300 -0.099 0.000 1.064 401 M CA 2.457 57.602 55.300 -0.259 0.000 1.102 401 M CB -0.127 32.267 32.600 -0.344 0.000 1.369 401 M HN 0.403 nan 8.290 nan 0.000 0.408 402 D N -1.867 118.456 120.400 -0.129 0.000 2.219 402 D HA -0.107 4.533 4.640 0.000 0.000 0.205 402 D C 1.494 177.837 176.300 0.072 0.000 0.970 402 D CA 1.582 55.571 54.000 -0.018 0.000 0.851 402 D CB -0.535 40.161 40.800 -0.172 0.000 0.943 402 D HN 0.421 nan 8.370 nan 0.000 0.488 403 S N 0.116 115.850 115.700 0.056 0.000 2.446 403 S HA -0.002 4.468 4.470 0.000 0.000 0.225 403 S C 2.293 177.024 174.600 0.218 0.000 1.016 403 S CA 0.128 58.417 58.200 0.149 0.000 0.943 403 S CB 0.172 63.430 63.200 0.097 0.000 0.786 403 S HN 0.155 nan 8.310 nan 0.000 0.508 404 V N 1.401 121.409 119.914 0.158 0.000 2.453 404 V HA -0.088 4.032 4.120 0.000 0.000 0.247 404 V C 2.283 178.571 176.094 0.324 0.000 1.048 404 V CA 1.193 63.640 62.300 0.244 0.000 1.049 404 V CB -0.588 31.323 31.823 0.147 0.000 0.672 404 V HN 0.323 nan 8.190 nan 0.000 0.457 405 V N -0.765 119.288 119.914 0.232 0.000 2.307 405 V HA -0.278 3.842 4.120 0.000 0.000 0.245 405 V C 2.235 178.488 176.094 0.265 0.000 1.045 405 V CA 2.415 64.854 62.300 0.232 0.000 1.024 405 V CB -0.761 31.177 31.823 0.192 0.000 0.651 405 V HN 0.648 nan 8.190 nan 0.000 0.449 406 Y N 1.690 122.061 120.300 0.118 0.000 2.081 406 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 406 Y C 2.404 178.348 175.900 0.073 0.000 1.163 406 Y CA 2.112 60.252 58.100 0.067 0.000 1.135 406 Y CB -0.632 37.853 38.460 0.041 0.000 0.970 406 Y HN 0.360 nan 8.280 nan 0.000 0.498 407 D N -0.272 120.180 120.400 0.087 0.000 2.092 407 D HA -0.244 4.396 4.640 0.000 0.000 0.193 407 D C 2.122 178.433 176.300 0.018 0.000 0.994 407 D CA 1.743 55.762 54.000 0.033 0.000 0.828 407 D CB -1.004 39.995 40.800 0.332 0.000 0.963 407 D HN 0.422 nan 8.370 nan 0.000 0.450 408 F N 1.644 121.518 119.950 -0.127 0.000 2.087 408 F HA -0.227 4.300 4.527 0.000 0.000 0.299 408 F C 2.261 177.807 175.800 -0.424 0.000 1.100 408 F CA 1.297 58.901 58.000 -0.660 0.000 1.226 408 F CB -0.527 38.012 39.000 -0.767 0.000 0.983 408 F HN -0.097 nan 8.300 nan 0.000 0.479 409 L N -0.136 120.940 121.223 -0.246 0.000 2.012 409 L HA -0.265 4.075 4.340 0.000 0.000 0.210 409 L C 2.622 179.214 176.870 -0.464 0.000 1.073 409 L CA 1.436 56.095 54.840 -0.301 0.000 0.748 409 L CB -0.778 41.218 42.059 -0.105 0.000 0.891 409 L HN 0.020 nan 8.230 nan 0.000 0.431 410 K N -0.549 119.497 120.400 -0.591 0.000 2.097 410 K HA -0.175 4.145 4.320 0.000 0.000 0.206 410 K C 2.229 178.358 176.600 -0.786 0.000 1.049 410 K CA 1.387 57.156 56.287 -0.863 0.000 0.933 410 K CB -1.063 30.867 32.500 -0.950 0.000 0.717 410 K HN 0.385 nan 8.250 nan 0.000 0.442 411 C N 1.219 120.227 119.300 -0.486 0.000 2.413 411 C HA -0.141 4.319 4.460 0.000 0.000 0.278 411 C C 2.702 177.452 174.990 -0.399 0.000 1.224 411 C CA 0.875 59.709 59.018 -0.306 0.000 1.732 411 C CB -0.681 26.957 27.740 -0.170 0.000 2.050 411 C HN 0.403 nan 8.230 nan 0.000 0.463 412 M N 0.395 119.610 119.600 -0.643 0.000 2.080 412 M HA -0.097 4.383 4.480 0.000 0.000 0.260 412 M C 2.144 178.184 176.300 -0.432 0.000 1.068 412 M CA 1.545 56.454 55.300 -0.652 0.000 1.109 412 M CB -1.625 30.494 32.600 -0.801 0.000 1.342 412 M HN 0.342 nan 8.290 nan 0.000 0.405 413 V N -0.695 119.052 119.914 -0.277 0.000 2.295 413 V HA -0.267 3.854 4.120 0.000 0.000 0.246 413 V C 2.335 178.451 176.094 0.037 0.000 1.049 413 V CA 1.513 63.762 62.300 -0.086 0.000 1.024 413 V CB -0.953 30.823 31.823 -0.078 0.000 0.648 413 V HN 0.269 nan 8.190 nan 0.000 0.447 414 Y N -0.200 120.017 120.300 -0.139 0.000 2.352 414 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 414 Y C 1.596 177.433 175.900 -0.104 0.000 1.136 414 Y CA 0.170 58.211 58.100 -0.099 0.000 1.227 414 Y CB -1.520 36.895 38.460 -0.075 0.000 0.991 414 Y HN 0.470 nan 8.280 nan 0.000 0.545 415 N N 0.684 119.385 118.700 0.003 0.000 2.696 415 N HA -0.239 4.501 4.740 0.000 0.000 0.271 415 N C -0.912 174.600 175.510 0.005 0.000 0.997 415 N CA -0.176 52.838 53.050 -0.060 0.000 0.801 415 N CB -0.967 37.447 38.487 -0.121 0.000 0.913 415 N HN 0.220 nan 8.380 nan 0.000 0.557 416 I N 1.762 122.359 120.570 0.044 0.000 2.359 416 I HA 0.284 4.454 4.170 0.000 0.000 0.294 416 I C -1.904 174.248 176.117 0.058 0.000 0.987 416 I CA -2.221 59.108 61.300 0.047 0.000 1.225 416 I CB 1.452 39.489 38.000 0.062 0.000 1.366 416 I HN 0.122 nan 8.210 nan 0.000 0.466 417 P HA -0.125 nan 4.420 nan 0.000 0.259 417 P C -0.240 177.097 177.300 0.061 0.000 1.155 417 P CA 0.622 63.752 63.100 0.049 0.000 0.759 417 P CB 0.156 31.871 31.700 0.027 0.000 0.753 418 K N 0.925 121.371 120.400 0.076 0.000 3.472 418 K HA -0.234 4.086 4.320 0.000 0.000 0.315 418 K C -0.071 176.595 176.600 0.111 0.000 1.320 418 K CA 1.256 57.587 56.287 0.073 0.000 0.962 418 K CB -1.206 31.316 32.500 0.036 0.000 1.251 418 K HN 0.564 nan 8.250 nan 0.000 0.443 419 K N 0.287 120.770 120.400 0.139 0.000 3.165 419 K HA 0.174 4.494 4.320 0.000 0.000 0.206 419 K C 0.351 177.073 176.600 0.202 0.000 1.123 419 K CA -0.284 56.107 56.287 0.172 0.000 0.978 419 K CB 0.658 33.240 32.500 0.136 0.000 0.749 419 K HN 0.183 nan 8.250 nan 0.000 0.454 420 R N -0.621 120.019 120.500 0.234 0.000 2.531 420 R HA 0.212 4.552 4.340 0.000 0.000 0.316 420 R C -0.419 175.922 176.300 0.068 0.000 0.955 420 R CA -0.322 55.850 56.100 0.120 0.000 1.120 420 R CB 0.287 30.622 30.300 0.057 0.000 1.361 420 R HN -0.014 nan 8.270 nan 0.000 0.534 421 Y N 0.137 120.666 120.300 0.382 0.000 2.376 421 Y HA 0.380 4.930 4.550 0.000 0.000 0.340 421 Y C -0.742 175.657 175.900 0.830 0.000 0.965 421 Y CA -1.103 57.330 58.100 0.553 0.000 1.078 421 Y CB 1.312 40.091 38.460 0.532 0.000 1.193 421 Y HN -0.073 nan 8.280 nan 0.000 0.452 422 W N 4.496 126.041 121.300 0.409 0.000 2.606 422 W HA 0.600 5.260 4.660 0.000 0.000 0.332 422 W C -1.262 175.336 176.519 0.132 0.000 1.052 422 W CA -1.335 56.204 57.345 0.325 0.000 1.223 422 W CB 1.397 31.069 29.460 0.354 0.000 1.383 422 W HN 0.236 nan 8.180 nan 0.000 0.524 423 L N 4.053 125.399 121.223 0.206 0.000 2.298 423 L HA 0.543 4.883 4.340 0.000 0.000 0.284 423 L C -1.427 175.662 176.870 0.366 0.000 1.013 423 L CA -0.464 54.310 54.840 -0.110 0.000 0.824 423 L CB 0.117 41.831 42.059 -0.576 0.000 1.221 423 L HN 0.100 nan 8.230 nan 0.000 0.418 424 F N 4.841 124.823 119.950 0.053 0.000 2.335 424 F HA 0.453 4.980 4.527 0.000 0.000 0.365 424 F C 0.391 176.250 175.800 0.098 0.000 1.122 424 F CA -0.741 57.356 58.000 0.163 0.000 1.151 424 F CB 0.655 39.710 39.000 0.092 0.000 1.282 424 F HN 0.415 nan 8.300 nan 0.000 0.513 425 K N 1.923 122.494 120.400 0.285 0.000 2.206 425 K HA 0.779 5.099 4.320 0.000 0.000 0.264 425 K C -0.135 176.584 176.600 0.198 0.000 0.967 425 K CA -0.468 55.926 56.287 0.178 0.000 0.844 425 K CB 1.561 34.123 32.500 0.103 0.000 1.099 425 K HN 0.814 nan 8.250 nan 0.000 0.441 426 G N 3.529 112.412 108.800 0.138 0.000 2.368 426 G HA2 0.239 4.200 3.960 0.000 0.000 0.293 426 G HA3 0.239 4.200 3.960 0.000 0.000 0.293 426 G C -3.131 171.802 174.900 0.055 0.000 1.467 426 G CA -1.006 44.164 45.100 0.116 0.000 0.804 426 G HN 0.341 nan 8.290 nan 0.000 0.535 427 P HA 0.290 nan 4.420 nan 0.000 0.273 427 P C 0.096 177.396 177.300 0.000 0.000 1.372 427 P CA -0.040 63.060 63.100 0.000 0.000 0.736 427 P CB 0.433 32.129 31.700 -0.007 0.000 1.539 428 I N -1.477 119.088 120.570 -0.009 0.000 2.730 428 I HA 0.227 4.397 4.170 0.000 0.000 0.298 428 I C -0.833 175.274 176.117 -0.017 0.000 1.089 428 I CA -0.579 60.714 61.300 -0.012 0.000 1.041 428 I CB 1.511 39.504 38.000 -0.012 0.000 1.235 428 I HN 0.298 nan 8.210 nan 0.000 0.423 429 D N 3.254 123.641 120.400 -0.021 0.000 2.772 429 D HA -0.186 4.454 4.640 0.000 0.000 0.233 429 D C 0.755 177.051 176.300 -0.006 0.000 1.143 429 D CA 1.298 55.286 54.000 -0.019 0.000 0.700 429 D CB -0.967 39.818 40.800 -0.024 0.000 1.076 429 D HN 0.582 nan 8.370 nan 0.000 0.430 430 S N -2.405 113.291 115.700 -0.007 0.000 2.523 430 S HA 0.485 4.955 4.470 0.000 0.000 0.217 430 S C 1.837 176.477 174.600 0.067 0.000 0.996 430 S CA 0.533 58.752 58.200 0.032 0.000 0.921 430 S CB 1.335 64.572 63.200 0.060 0.000 0.829 430 S HN 0.975 nan 8.310 nan 0.000 0.495 431 G N 2.905 111.685 108.800 -0.035 0.000 2.284 431 G HA2 -0.356 3.604 3.960 0.000 0.000 0.216 431 G HA3 -0.356 3.604 3.960 0.000 0.000 0.216 431 G C 0.967 175.547 174.900 -0.534 0.000 1.009 431 G CA 0.253 45.309 45.100 -0.073 0.000 0.625 431 G HN 0.634 nan 8.290 nan 0.000 0.501 432 K N -0.016 119.751 120.400 -1.056 0.000 2.074 432 K HA -0.060 4.260 4.320 0.000 0.000 0.209 432 K C 2.117 178.534 176.600 -0.305 0.000 1.048 432 K CA 2.099 57.702 56.287 -1.141 0.000 0.926 432 K CB -0.829 31.231 32.500 -0.733 0.000 0.713 432 K HN 0.281 nan 8.250 nan 0.000 0.444 433 T N 1.018 115.461 114.554 -0.184 0.000 2.708 433 T HA -0.123 4.228 4.350 0.000 0.000 0.266 433 T C 1.931 176.607 174.700 -0.041 0.000 1.037 433 T CA 2.003 64.063 62.100 -0.066 0.000 1.146 433 T CB -0.466 68.373 68.868 -0.048 0.000 0.865 433 T HN 0.415 nan 8.240 nan 0.000 0.435 434 T N 2.267 116.791 114.554 -0.050 0.000 2.643 434 T HA -0.057 4.293 4.350 0.000 0.000 0.264 434 T C 1.886 176.611 174.700 0.041 0.000 1.045 434 T CA 1.026 63.126 62.100 -0.001 0.000 1.155 434 T CB -0.538 68.349 68.868 0.032 0.000 0.863 434 T HN 0.097 nan 8.240 nan 0.000 0.420 435 L N 1.325 122.579 121.223 0.052 0.000 2.079 435 L HA 0.029 4.369 4.340 0.000 0.000 0.210 435 L C 2.541 179.515 176.870 0.174 0.000 1.081 435 L CA 1.884 56.805 54.840 0.134 0.000 0.752 435 L CB -0.982 41.173 42.059 0.159 0.000 0.896 435 L HN 0.247 nan 8.230 nan 0.000 0.433 436 A N -1.018 121.912 122.820 0.184 0.000 2.015 436 A HA 0.002 4.322 4.320 0.000 0.000 0.219 436 A C 2.390 179.968 177.584 -0.010 0.000 1.163 436 A CA 1.480 53.534 52.037 0.030 0.000 0.646 436 A CB -0.864 18.111 19.000 -0.043 0.000 0.806 436 A HN 0.540 nan 8.150 nan 0.000 0.448 437 A N -0.212 122.620 122.820 0.019 0.000 1.898 437 A HA 0.307 4.627 4.320 0.000 0.000 0.214 437 A C 2.467 180.075 177.584 0.041 0.000 1.183 437 A CA 1.603 53.652 52.037 0.019 0.000 0.622 437 A CB -0.910 18.099 19.000 0.016 0.000 0.824 437 A HN 0.938 nan 8.150 nan 0.000 0.444 438 A N -0.260 122.596 122.820 0.060 0.000 1.933 438 A HA -0.004 4.316 4.320 0.000 0.000 0.218 438 A C 2.141 179.775 177.584 0.083 0.000 1.175 438 A CA 1.412 53.500 52.037 0.085 0.000 0.628 438 A CB -0.553 18.512 19.000 0.109 0.000 0.814 438 A HN 0.452 nan 8.150 nan 0.000 0.444 439 L N -0.514 120.739 121.223 0.051 0.000 2.093 439 L HA -0.107 4.233 4.340 0.000 0.000 0.208 439 L C 2.539 179.469 176.870 0.100 0.000 1.085 439 L CA 0.625 55.487 54.840 0.037 0.000 0.755 439 L CB -0.343 41.593 42.059 -0.205 0.000 0.904 439 L HN 0.440 nan 8.230 nan 0.000 0.435 440 L N 0.353 121.609 121.223 0.054 0.000 2.046 440 L HA -0.243 4.097 4.340 0.000 0.000 0.208 440 L C 2.277 179.191 176.870 0.074 0.000 1.077 440 L CA 2.087 56.964 54.840 0.061 0.000 0.747 440 L CB -0.488 41.583 42.059 0.019 0.000 0.896 440 L HN 0.420 nan 8.230 nan 0.000 0.432 441 E N -0.488 119.754 120.200 0.070 0.000 2.158 441 E HA -0.225 4.125 4.350 0.000 0.000 0.191 441 E C 2.229 178.881 176.600 0.087 0.000 0.982 441 E CA 0.603 57.043 56.400 0.066 0.000 0.823 441 E CB 0.001 29.740 29.700 0.065 0.000 0.766 441 E HN 0.413 nan 8.360 nan 0.000 0.468 442 L N 0.171 121.467 121.223 0.121 0.000 2.083 442 L HA -0.130 4.210 4.340 0.000 0.000 0.209 442 L C 1.805 178.801 176.870 0.211 0.000 1.083 442 L CA 1.590 56.535 54.840 0.175 0.000 0.752 442 L CB -0.137 42.044 42.059 0.204 0.000 0.899 442 L HN 0.305 nan 8.230 nan 0.000 0.433 443 C N -0.265 119.118 119.300 0.139 0.000 2.865 443 C HA 0.704 5.164 4.460 0.000 0.000 0.280 443 C C 1.212 176.137 174.990 -0.109 0.000 1.255 443 C CA -0.117 58.891 59.018 -0.017 0.000 1.705 443 C CB -1.297 26.556 27.740 0.188 0.000 2.080 443 C HN 0.819 nan 8.230 nan 0.000 0.591 444 G N -0.263 108.547 108.800 0.016 0.000 2.655 444 G HA2 0.454 4.414 3.960 0.000 0.000 0.680 444 G HA3 0.454 4.414 3.960 0.000 0.000 0.680 444 G C -0.224 174.720 174.900 0.072 0.000 1.302 444 G CA -0.523 44.582 45.100 0.009 0.000 0.872 444 G HN 1.820 nan 8.290 nan 0.000 0.540 445 G N -0.894 107.930 108.800 0.040 0.000 2.371 445 G HA2 0.512 4.472 3.960 0.000 0.000 0.663 445 G HA3 0.512 4.472 3.960 0.000 0.000 0.663 445 G C -1.107 173.777 174.900 -0.026 0.000 1.311 445 G CA 0.173 45.281 45.100 0.013 0.000 0.985 445 G HN 1.226 nan 8.290 nan 0.000 0.566 446 K N -0.423 119.936 120.400 -0.067 0.000 2.426 446 K HA 0.818 5.138 4.320 0.000 0.000 0.251 446 K C 0.183 176.724 176.600 -0.099 0.000 0.941 446 K CA -0.104 56.138 56.287 -0.075 0.000 0.808 446 K CB 2.224 34.673 32.500 -0.086 0.000 1.265 446 K HN 1.340 nan 8.250 nan 0.000 0.432 447 A N 2.668 125.446 122.820 -0.071 0.000 2.316 447 A HA 0.723 5.043 4.320 0.000 0.000 0.284 447 A C -0.507 177.025 177.584 -0.086 0.000 1.115 447 A CA -0.471 51.522 52.037 -0.072 0.000 0.812 447 A CB 0.333 19.316 19.000 -0.028 0.000 1.064 447 A HN 0.577 nan 8.150 nan 0.000 0.489 448 L N 1.816 122.972 121.223 -0.110 0.000 2.388 448 L HA 0.439 4.779 4.340 0.000 0.000 0.264 448 L C -0.309 176.590 176.870 0.049 0.000 0.998 448 L CA -0.831 53.965 54.840 -0.072 0.000 0.817 448 L CB 2.111 44.037 42.059 -0.222 0.000 1.338 448 L HN 0.781 nan 8.230 nan 0.000 0.414 449 N N 1.518 120.272 118.700 0.089 0.000 2.446 449 N HA 0.285 5.025 4.740 0.000 0.000 0.265 449 N C -0.303 175.287 175.510 0.134 0.000 0.975 449 N CA -0.205 52.912 53.050 0.112 0.000 0.928 449 N CB 2.213 40.750 38.487 0.084 0.000 1.160 449 N HN 0.366 nan 8.380 nan 0.000 0.495 450 V N 2.363 122.368 119.914 0.153 0.000 3.528 450 V HA 0.155 4.275 4.120 0.000 0.000 0.294 450 V C 0.421 176.536 176.094 0.035 0.000 1.404 450 V CA -0.143 62.224 62.300 0.113 0.000 1.065 450 V CB -0.342 31.571 31.823 0.150 0.000 0.904 450 V HN 0.617 nan 8.190 nan 0.000 0.435 451 N N 2.651 121.368 118.700 0.029 0.000 3.050 451 N HA 0.400 5.141 4.740 0.000 0.000 0.289 451 N C -0.526 174.986 175.510 0.003 0.000 1.209 451 N CA 0.374 53.422 53.050 -0.004 0.000 1.154 451 N CB 0.793 39.278 38.487 -0.004 0.000 1.444 451 N HN 0.416 nan 8.380 nan 0.000 0.529 452 L N 0.111 121.332 121.223 -0.003 0.000 2.357 452 L HA 0.590 4.930 4.340 0.000 0.000 0.244 452 L C -2.438 174.420 176.870 -0.020 0.000 1.115 452 L CA -2.268 52.568 54.840 -0.006 0.000 0.919 452 L CB 1.386 43.450 42.059 0.009 0.000 1.532 452 L HN -0.037 nan 8.230 nan 0.000 0.416 453 P HA 0.106 nan 4.420 nan 0.000 0.276 453 P C 0.370 177.653 177.300 -0.028 0.000 1.230 453 P CA -0.330 62.753 63.100 -0.029 0.000 0.776 453 P CB 0.701 32.380 31.700 -0.035 0.000 0.888 454 L N 2.446 123.651 121.223 -0.031 0.000 2.556 454 L HA -0.186 4.155 4.340 0.000 0.000 0.230 454 L C 0.627 177.480 176.870 -0.030 0.000 1.163 454 L CA 2.077 56.896 54.840 -0.036 0.000 0.819 454 L CB -0.552 41.484 42.059 -0.037 0.000 0.939 454 L HN 0.296 nan 8.230 nan 0.000 0.452 455 D N -1.852 118.534 120.400 -0.024 0.000 2.454 455 D HA 0.118 4.758 4.640 0.000 0.000 0.219 455 D C 1.219 177.510 176.300 -0.015 0.000 1.081 455 D CA 0.274 54.263 54.000 -0.018 0.000 0.867 455 D CB 0.246 41.035 40.800 -0.018 0.000 1.054 455 D HN 0.188 nan 8.370 nan 0.000 0.500 456 R N 0.563 121.049 120.500 -0.023 0.000 2.555 456 R HA 0.200 4.540 4.340 0.000 0.000 0.272 456 R C 0.765 177.085 176.300 0.034 0.000 1.089 456 R CA -0.052 56.029 56.100 -0.032 0.000 1.126 456 R CB 0.354 30.598 30.300 -0.092 0.000 1.250 456 R HN 0.093 nan 8.270 nan 0.000 0.551 457 L N 0.453 121.699 121.223 0.037 0.000 2.189 457 L HA 0.079 4.419 4.340 0.000 0.000 0.199 457 L C 1.526 178.442 176.870 0.076 0.000 1.074 457 L CA 1.517 56.385 54.840 0.045 0.000 0.783 457 L CB -0.305 41.741 42.059 -0.021 0.000 0.955 457 L HN 0.101 nan 8.230 nan 0.000 0.460 458 N N -0.252 118.478 118.700 0.051 0.000 2.133 458 N HA -0.306 4.434 4.740 0.000 0.000 0.193 458 N C 1.876 177.446 175.510 0.100 0.000 1.012 458 N CA 1.921 55.006 53.050 0.059 0.000 0.871 458 N CB -0.589 37.924 38.487 0.043 0.000 1.011 458 N HN 0.397 nan 8.380 nan 0.000 0.435 459 F N 2.053 121.987 119.950 -0.026 0.000 2.027 459 F HA -0.263 4.264 4.527 0.000 0.000 0.297 459 F C 2.563 178.369 175.800 0.010 0.000 1.129 459 F CA 1.939 59.927 58.000 -0.020 0.000 1.195 459 F CB -0.354 38.630 39.000 -0.026 0.000 0.960 459 F HN -0.048 nan 8.300 nan 0.000 0.485 460 E N 0.363 120.692 120.200 0.215 0.000 2.072 460 E HA -0.130 4.220 4.350 0.000 0.000 0.191 460 E C 2.179 178.810 176.600 0.052 0.000 0.985 460 E CA 1.343 57.802 56.400 0.098 0.000 0.801 460 E CB -0.433 29.385 29.700 0.197 0.000 0.750 460 E HN 0.539 nan 8.360 nan 0.000 0.452 461 L N -0.669 120.611 121.223 0.095 0.000 2.265 461 L HA -0.073 4.268 4.340 0.000 0.000 0.215 461 L C 2.203 179.204 176.870 0.220 0.000 1.117 461 L CA 0.984 55.929 54.840 0.175 0.000 0.782 461 L CB -0.465 41.630 42.059 0.060 0.000 0.914 461 L HN 0.255 nan 8.230 nan 0.000 0.441 462 G N -0.761 108.084 108.800 0.075 0.000 2.650 462 G HA2 -0.059 3.901 3.960 0.000 0.000 0.214 462 G HA3 -0.059 3.901 3.960 0.000 0.000 0.214 462 G C 1.479 176.364 174.900 -0.025 0.000 1.136 462 G CA 0.238 45.358 45.100 0.034 0.000 0.789 462 G HN 0.221 nan 8.290 nan 0.000 0.536 463 V N 1.126 121.004 119.914 -0.061 0.000 2.759 463 V HA -0.034 4.086 4.120 0.000 0.000 0.256 463 V C 2.989 179.038 176.094 -0.076 0.000 1.080 463 V CA 1.435 63.680 62.300 -0.092 0.000 1.101 463 V CB -0.382 31.379 31.823 -0.103 0.000 0.698 463 V HN 0.410 nan 8.190 nan 0.000 0.477 464 A N -0.327 122.462 122.820 -0.052 0.000 2.239 464 A HA 0.136 4.456 4.320 0.000 0.000 0.209 464 A C 1.048 178.534 177.584 -0.163 0.000 1.171 464 A CA 0.131 52.057 52.037 -0.184 0.000 0.768 464 A CB -0.595 18.157 19.000 -0.413 0.000 0.790 464 A HN 0.513 nan 8.150 nan 0.000 0.478 465 I N 1.081 121.612 120.570 -0.066 0.000 2.741 465 I HA -0.078 4.092 4.170 0.000 0.000 0.288 465 I C 0.221 176.301 176.117 -0.062 0.000 1.192 465 I CA 0.353 61.626 61.300 -0.045 0.000 1.426 465 I CB 0.141 38.129 38.000 -0.021 0.000 1.367 465 I HN 0.300 nan 8.210 nan 0.000 0.563 466 D N 2.804 123.169 120.400 -0.058 0.000 3.028 466 D HA -0.187 4.453 4.640 0.000 0.000 0.211 466 D C 0.338 176.610 176.300 -0.047 0.000 1.136 466 D CA 1.055 55.027 54.000 -0.046 0.000 0.987 466 D CB -0.559 40.223 40.800 -0.029 0.000 1.128 466 D HN 0.489 nan 8.370 nan 0.000 0.406 467 Q N -1.074 118.676 119.800 -0.084 0.000 2.394 467 Q HA 0.225 4.565 4.340 0.000 0.000 0.248 467 Q C 1.140 177.112 176.000 -0.047 0.000 0.992 467 Q CA -0.177 55.587 55.803 -0.066 0.000 0.888 467 Q CB 0.300 28.965 28.738 -0.121 0.000 1.257 467 Q HN 0.224 nan 8.270 nan 0.000 0.462 468 F N 2.039 121.904 119.950 -0.142 0.000 2.149 468 F HA -0.029 4.498 4.527 0.000 0.000 0.294 468 F C 0.376 176.063 175.800 -0.188 0.000 1.095 468 F CA 0.571 58.480 58.000 -0.151 0.000 1.276 468 F CB 0.417 39.336 39.000 -0.134 0.000 1.023 468 F HN 0.473 nan 8.300 nan 0.000 0.480 469 L N -1.588 119.545 121.223 -0.151 0.000 2.479 469 L HA 0.755 5.095 4.340 0.000 0.000 0.255 469 L C -1.517 175.241 176.870 -0.185 0.000 1.026 469 L CA -1.420 53.256 54.840 -0.273 0.000 0.842 469 L CB 1.604 43.543 42.059 -0.201 0.000 1.444 469 L HN -0.317 nan 8.230 nan 0.000 0.409 470 V N 0.904 120.693 119.914 -0.209 0.000 2.914 470 V HA 0.819 4.939 4.120 0.000 0.000 0.314 470 V C -0.902 175.112 176.094 -0.132 0.000 1.084 470 V CA -0.608 61.565 62.300 -0.212 0.000 0.963 470 V CB 2.385 34.013 31.823 -0.326 0.000 1.025 470 V HN 0.667 nan 8.190 nan 0.000 0.432 471 V N 3.664 123.473 119.914 -0.174 0.000 2.447 471 V HA 0.434 4.554 4.120 0.000 0.000 0.292 471 V C -0.941 175.099 176.094 -0.090 0.000 1.021 471 V CA -0.467 61.791 62.300 -0.069 0.000 0.850 471 V CB 1.367 33.155 31.823 -0.057 0.000 1.005 471 V HN 0.677 nan 8.190 nan 0.000 0.426 472 F N 3.017 123.029 119.950 0.104 0.000 2.439 472 F HA 0.366 4.893 4.527 0.000 0.000 0.356 472 F C 0.995 176.822 175.800 0.045 0.000 1.161 472 F CA -0.041 58.014 58.000 0.090 0.000 1.151 472 F CB 0.532 39.604 39.000 0.119 0.000 1.222 472 F HN 0.386 nan 8.300 nan 0.000 0.558 473 E N 2.625 122.918 120.200 0.155 0.000 2.289 473 E HA 0.033 4.383 4.350 0.000 0.000 0.278 473 E C -0.211 176.447 176.600 0.098 0.000 1.032 473 E CA -0.151 56.308 56.400 0.098 0.000 0.854 473 E CB 0.732 30.464 29.700 0.053 0.000 1.046 473 E HN 0.482 nan 8.360 nan 0.000 0.409 474 D N 1.655 122.107 120.400 0.086 0.000 2.802 474 D HA -0.168 4.473 4.640 0.000 0.000 0.229 474 D C -0.845 175.491 176.300 0.061 0.000 1.203 474 D CA 0.371 54.422 54.000 0.084 0.000 0.712 474 D CB -0.668 40.178 40.800 0.076 0.000 0.973 474 D HN 0.060 nan 8.370 nan 0.000 0.407 475 V N 1.629 121.566 119.914 0.040 0.000 2.585 475 V HA 0.055 4.175 4.120 0.000 0.000 0.296 475 V C 1.139 177.105 176.094 -0.213 0.000 1.035 475 V CA 0.424 62.696 62.300 -0.048 0.000 1.084 475 V CB 1.042 32.833 31.823 -0.054 0.000 0.953 475 V HN 0.125 nan 8.190 nan 0.000 0.483 476 K N 2.944 123.160 120.400 -0.306 0.000 2.208 476 K HA 0.745 5.065 4.320 0.000 0.000 0.247 476 K C 0.154 176.327 176.600 -0.710 0.000 0.953 476 K CA -0.458 55.431 56.287 -0.663 0.000 0.837 476 K CB 2.145 34.522 32.500 -0.206 0.000 1.131 476 K HN 0.852 nan 8.250 nan 0.000 0.431 477 G N -0.113 108.024 108.800 -1.105 0.000 2.481 477 G HA2 0.262 4.222 3.960 0.000 0.000 0.315 477 G HA3 0.262 4.222 3.960 0.000 0.000 0.315 477 G C 0.322 175.190 174.900 -0.053 0.000 1.231 477 G CA -0.495 44.359 45.100 -0.411 0.000 0.968 477 G HN 0.509 nan 8.290 nan 0.000 0.482 478 T N 1.055 115.601 114.554 -0.012 0.000 2.812 478 T HA 0.065 4.415 4.350 0.000 0.000 0.264 478 T C 1.716 176.466 174.700 0.083 0.000 1.042 478 T CA 0.984 63.107 62.100 0.038 0.000 1.140 478 T CB -0.403 68.471 68.868 0.010 0.000 0.870 478 T HN 0.768 nan 8.240 nan 0.000 0.445 479 G N 0.606 109.454 108.800 0.080 0.000 2.353 479 G HA2 0.415 4.375 3.960 0.000 0.000 0.239 479 G HA3 0.415 4.375 3.960 0.000 0.000 0.239 479 G C 0.429 175.420 174.900 0.152 0.000 1.295 479 G CA 0.207 45.362 45.100 0.091 0.000 0.884 479 G HN 0.783 nan 8.290 nan 0.000 0.537 480 G N 1.552 110.408 108.800 0.094 0.000 2.785 480 G HA2 0.236 4.196 3.960 0.000 0.000 0.686 480 G HA3 0.236 4.196 3.960 0.000 0.000 0.686 480 G C 0.137 175.070 174.900 0.056 0.000 1.155 480 G CA 0.569 45.708 45.100 0.065 0.000 0.760 480 G HN 1.647 nan 8.290 nan 0.000 0.624 481 E N -1.178 119.026 120.200 0.007 0.000 1.374 481 E HA -0.111 4.239 4.350 0.000 0.000 0.215 481 E C 2.046 178.638 176.600 -0.013 0.000 1.048 481 E CA 0.916 57.320 56.400 0.007 0.000 1.129 481 E CB -1.135 28.580 29.700 0.025 0.000 4.608 481 E HN 1.380 nan 8.360 nan 0.000 0.729 482 S N 2.816 118.508 115.700 -0.014 0.000 2.365 482 S HA -0.216 4.254 4.470 0.000 0.000 0.225 482 S C 1.891 176.474 174.600 -0.030 0.000 1.039 482 S CA 1.531 59.720 58.200 -0.017 0.000 1.033 482 S CB -0.845 62.347 63.200 -0.014 0.000 0.887 482 S HN 0.390 nan 8.310 nan 0.000 0.447 483 R N 1.717 122.188 120.500 -0.048 0.000 2.526 483 R HA 0.084 4.424 4.340 0.000 0.000 0.223 483 R C -0.684 175.575 176.300 -0.069 0.000 1.250 483 R CA 0.716 56.780 56.100 -0.061 0.000 1.227 483 R CB -1.491 28.761 30.300 -0.081 0.000 1.109 483 R HN 0.391 nan 8.270 nan 0.000 0.499 484 D N 0.013 120.383 120.400 -0.051 0.000 3.090 484 D HA -0.158 4.483 4.640 0.000 0.000 0.215 484 D C -0.496 175.773 176.300 -0.051 0.000 1.140 484 D CA 0.812 54.788 54.000 -0.041 0.000 0.937 484 D CB -1.429 39.350 40.800 -0.036 0.000 1.108 484 D HN 0.379 nan 8.370 nan 0.000 0.420 485 L N 0.540 121.713 121.223 -0.083 0.000 2.275 485 L HA 0.405 4.745 4.340 0.000 0.000 0.288 485 L C -1.578 175.310 176.870 0.031 0.000 1.046 485 L CA -1.686 53.093 54.840 -0.100 0.000 0.805 485 L CB 0.830 42.659 42.059 -0.384 0.000 1.193 485 L HN -0.334 nan 8.230 nan 0.000 0.426 486 P HA -0.031 nan 4.420 nan 0.000 0.273 486 P C 0.409 177.814 177.300 0.175 0.000 1.252 486 P CA 0.027 63.197 63.100 0.116 0.000 0.809 486 P CB 0.638 32.403 31.700 0.108 0.000 1.017 487 S N -0.881 114.883 115.700 0.108 0.000 2.289 487 S HA 0.342 4.812 4.470 0.000 0.000 0.193 487 S C 0.686 175.307 174.600 0.036 0.000 1.002 487 S CA 0.957 59.207 58.200 0.083 0.000 0.951 487 S CB -1.304 61.922 63.200 0.043 0.000 0.920 487 S HN 0.902 nan 8.310 nan 0.000 0.502 488 G N 0.969 109.773 108.800 0.007 0.000 2.967 488 G HA2 -0.153 3.807 3.960 0.000 0.000 0.684 488 G HA3 -0.153 3.807 3.960 0.000 0.000 0.684 488 G C -0.309 174.551 174.900 -0.066 0.000 1.596 488 G CA 0.078 45.160 45.100 -0.031 0.000 1.102 488 G HN 0.531 nan 8.290 nan 0.000 0.596 489 Q N 1.216 120.978 119.800 -0.063 0.000 2.188 489 Q HA 0.199 4.539 4.340 0.000 0.000 0.212 489 Q C 2.289 178.232 176.000 -0.093 0.000 0.846 489 Q CA 0.845 56.605 55.803 -0.072 0.000 0.989 489 Q CB 0.605 29.312 28.738 -0.051 0.000 1.114 489 Q HN 0.923 nan 8.270 nan 0.000 0.488 490 G N 2.037 110.770 108.800 -0.113 0.000 2.545 490 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 490 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 490 G C 1.411 176.224 174.900 -0.144 0.000 1.218 490 G CA 0.518 45.549 45.100 -0.115 0.000 0.787 490 G HN 0.286 nan 8.290 nan 0.000 0.571 491 I N 1.503 121.965 120.570 -0.179 0.000 2.145 491 I HA -0.228 3.942 4.170 0.000 0.000 0.244 491 I C 2.392 178.438 176.117 -0.118 0.000 1.075 491 I CA 1.632 62.846 61.300 -0.144 0.000 1.332 491 I CB -1.529 36.381 38.000 -0.149 0.000 1.033 491 I HN 0.214 nan 8.210 nan 0.000 0.410 492 N N 1.318 119.953 118.700 -0.109 0.000 2.018 492 N HA -0.207 4.533 4.740 0.000 0.000 0.196 492 N C 1.603 177.049 175.510 -0.106 0.000 1.043 492 N CA 1.875 54.871 53.050 -0.089 0.000 0.856 492 N CB -0.094 38.349 38.487 -0.074 0.000 1.042 492 N HN 0.305 nan 8.380 nan 0.000 0.423 493 N N 0.421 119.052 118.700 -0.115 0.000 2.104 493 N HA -0.141 4.599 4.740 0.000 0.000 0.190 493 N C 1.786 177.179 175.510 -0.194 0.000 1.024 493 N CA 0.791 53.758 53.050 -0.138 0.000 0.853 493 N CB -0.479 37.936 38.487 -0.120 0.000 1.008 493 N HN 0.316 nan 8.380 nan 0.000 0.424 494 L N 1.080 122.172 121.223 -0.219 0.000 2.043 494 L HA -0.196 4.144 4.340 0.000 0.000 0.212 494 L C 1.995 178.717 176.870 -0.248 0.000 1.075 494 L CA 1.262 55.923 54.840 -0.299 0.000 0.752 494 L CB -0.449 41.438 42.059 -0.286 0.000 0.891 494 L HN 0.121 nan 8.230 nan 0.000 0.432 495 D N -0.034 120.261 120.400 -0.175 0.000 2.309 495 D HA -0.138 4.503 4.640 0.000 0.000 0.212 495 D C 1.359 177.579 176.300 -0.132 0.000 0.968 495 D CA 0.772 54.686 54.000 -0.143 0.000 0.882 495 D CB 0.039 40.779 40.800 -0.100 0.000 0.918 495 D HN 0.376 nan 8.370 nan 0.000 0.503 496 N N -0.157 118.457 118.700 -0.143 0.000 2.280 496 N HA 0.051 4.791 4.740 0.000 0.000 0.192 496 N C 0.709 176.134 175.510 -0.141 0.000 1.109 496 N CA 0.057 53.035 53.050 -0.120 0.000 0.855 496 N CB 0.913 39.333 38.487 -0.111 0.000 0.974 496 N HN 0.276 nan 8.380 nan 0.000 0.482 497 L N 1.053 122.154 121.223 -0.202 0.000 3.110 497 L HA 0.276 4.617 4.340 0.000 0.000 0.266 497 L C 1.834 178.651 176.870 -0.088 0.000 1.257 497 L CA -0.189 54.517 54.840 -0.223 0.000 1.038 497 L CB 0.303 42.039 42.059 -0.539 0.000 1.395 497 L HN 0.011 nan 8.230 nan 0.000 0.566 498 R N -1.158 119.286 120.500 -0.093 0.000 2.139 498 R HA -0.214 4.126 4.340 0.000 0.000 0.243 498 R C 0.806 177.080 176.300 -0.043 0.000 1.145 498 R CA 1.975 58.012 56.100 -0.105 0.000 0.976 498 R CB -0.436 29.807 30.300 -0.096 0.000 0.866 498 R HN 0.188 nan 8.270 nan 0.000 0.449 499 D N -0.093 120.320 120.400 0.023 0.000 2.224 499 D HA -0.078 4.562 4.640 0.000 0.000 0.205 499 D C 1.295 177.573 176.300 -0.037 0.000 0.965 499 D CA 0.930 54.920 54.000 -0.017 0.000 0.852 499 D CB -0.046 40.716 40.800 -0.062 0.000 0.947 499 D HN 0.310 nan 8.370 nan 0.000 0.494 500 Y N 0.083 120.278 120.300 -0.175 0.000 2.337 500 Y HA 0.084 4.634 4.550 0.000 0.000 0.293 500 Y C 2.104 178.000 175.900 -0.007 0.000 1.123 500 Y CA 0.432 58.396 58.100 -0.226 0.000 1.201 500 Y CB -0.363 37.660 38.460 -0.728 0.000 1.011 500 Y HN -0.028 nan 8.280 nan 0.000 0.545 501 L N -0.119 121.119 121.223 0.025 0.000 2.023 501 L HA -0.177 4.163 4.340 0.000 0.000 0.205 501 L C 1.625 178.544 176.870 0.082 0.000 1.073 501 L CA 1.905 56.660 54.840 -0.142 0.000 0.745 501 L CB -0.576 41.209 42.059 -0.456 0.000 0.900 501 L HN 0.271 nan 8.230 nan 0.000 0.435 502 D N -0.617 119.805 120.400 0.037 0.000 2.349 502 D HA 0.035 4.675 4.640 0.000 0.000 0.215 502 D C 1.285 177.642 176.300 0.095 0.000 1.016 502 D CA 0.547 54.594 54.000 0.078 0.000 0.870 502 D CB -0.294 40.514 40.800 0.013 0.000 0.917 502 D HN 0.208 nan 8.370 nan 0.000 0.524 503 G N 0.500 109.360 108.800 0.101 0.000 2.396 503 G HA2 -0.348 3.612 3.960 0.000 0.000 0.288 503 G HA3 -0.348 3.612 3.960 0.000 0.000 0.288 503 G C 0.953 175.874 174.900 0.035 0.000 0.926 503 G CA 0.696 45.844 45.100 0.080 0.000 1.211 503 G HN 0.308 nan 8.290 nan 0.000 0.496 504 S N -1.732 113.975 115.700 0.011 0.000 2.406 504 S HA 0.237 4.707 4.470 0.000 0.000 0.224 504 S C 1.191 175.784 174.600 -0.012 0.000 1.030 504 S CA 1.121 59.320 58.200 -0.001 0.000 0.958 504 S CB 0.425 63.620 63.200 -0.008 0.000 0.811 504 S HN 0.591 nan 8.310 nan 0.000 0.489 505 V N 1.251 121.150 119.914 -0.025 0.000 3.074 505 V HA 0.349 4.469 4.120 0.000 0.000 0.314 505 V C -0.179 175.885 176.094 -0.051 0.000 1.117 505 V CA -1.360 60.919 62.300 -0.036 0.000 1.014 505 V CB 1.891 33.688 31.823 -0.042 0.000 1.057 505 V HN 0.059 nan 8.190 nan 0.000 0.438 506 K N 0.447 120.818 120.400 -0.049 0.000 2.234 506 K HA 0.549 4.869 4.320 0.000 0.000 0.251 506 K C -0.943 175.590 176.600 -0.112 0.000 1.011 506 K CA -0.112 56.141 56.287 -0.057 0.000 0.889 506 K CB 0.823 33.300 32.500 -0.039 0.000 1.011 506 K HN 0.367 nan 8.250 nan 0.000 0.505 507 V N 0.740 120.580 119.914 -0.122 0.000 3.049 507 V HA 0.160 4.280 4.120 0.000 0.000 0.309 507 V C -0.946 175.088 176.094 -0.100 0.000 1.148 507 V CA -1.013 61.155 62.300 -0.220 0.000 0.990 507 V CB 2.281 33.797 31.823 -0.512 0.000 1.039 507 V HN 0.760 nan 8.190 nan 0.000 0.430 508 N N 2.692 121.343 118.700 -0.081 0.000 2.457 508 N HA 0.512 5.252 4.740 0.000 0.000 0.250 508 N C -1.469 174.076 175.510 0.058 0.000 0.982 508 N CA -0.680 52.369 53.050 -0.002 0.000 0.941 508 N CB 1.416 39.904 38.487 0.001 0.000 1.120 508 N HN 0.259 nan 8.380 nan 0.000 0.505 509 L N 2.208 123.481 121.223 0.085 0.000 2.289 509 L HA 0.268 4.608 4.340 0.000 0.000 0.285 509 L C 0.608 177.521 176.870 0.072 0.000 1.049 509 L CA -0.146 54.770 54.840 0.127 0.000 0.804 509 L CB 0.868 43.020 42.059 0.154 0.000 1.195 509 L HN 0.407 nan 8.230 nan 0.000 0.428 510 E N 3.690 123.928 120.200 0.063 0.000 2.174 510 E HA 0.487 4.837 4.350 0.000 0.000 0.282 510 E C -0.620 175.969 176.600 -0.018 0.000 0.992 510 E CA -0.504 55.910 56.400 0.023 0.000 0.803 510 E CB 1.874 31.583 29.700 0.015 0.000 1.090 510 E HN 0.354 nan 8.360 nan 0.000 0.396 511 K N 1.648 122.037 120.400 -0.019 0.000 2.555 511 K HA 0.172 4.492 4.320 0.000 0.000 0.279 511 K C -0.569 176.034 176.600 0.004 0.000 0.986 511 K CA -0.652 55.606 56.287 -0.049 0.000 0.880 511 K CB 1.115 33.583 32.500 -0.053 0.000 1.474 511 K HN 0.197 nan 8.250 nan 0.000 0.433 512 K N 1.692 122.101 120.400 0.016 0.000 3.349 512 K HA -0.222 4.098 4.320 0.000 0.000 0.310 512 K C -0.547 176.154 176.600 0.167 0.000 1.267 512 K CA 1.661 57.990 56.287 0.071 0.000 0.920 512 K CB -1.646 30.883 32.500 0.047 0.000 1.240 512 K HN 0.945 nan 8.250 nan 0.000 0.453 513 H N -1.535 117.561 119.070 0.044 0.000 2.886 513 H HA -0.178 4.378 4.556 0.000 0.000 0.294 513 H C -0.506 174.851 175.328 0.048 0.000 1.246 513 H CA 1.603 57.691 56.048 0.067 0.000 1.142 513 H CB -1.253 28.552 29.762 0.072 0.000 1.358 513 H HN 0.357 nan 8.280 nan 0.000 0.406 514 L N -0.569 120.721 121.223 0.111 0.000 2.947 514 L HA 0.263 4.604 4.340 0.000 0.000 0.272 514 L C -0.110 176.788 176.870 0.047 0.000 1.071 514 L CA -0.975 53.920 54.840 0.091 0.000 0.987 514 L CB 0.976 43.090 42.059 0.091 0.000 1.577 514 L HN -0.028 nan 8.230 nan 0.000 0.373 515 N N 0.881 119.606 118.700 0.042 0.000 2.558 515 N HA 0.242 4.982 4.740 0.000 0.000 0.233 515 N C -0.442 175.085 175.510 0.027 0.000 1.038 515 N CA -0.475 52.594 53.050 0.032 0.000 0.934 515 N CB 0.730 39.235 38.487 0.029 0.000 1.175 515 N HN 0.320 nan 8.380 nan 0.000 0.512 516 K N 0.955 121.370 120.400 0.024 0.000 3.551 516 K HA 0.284 4.604 4.320 0.000 0.000 0.224 516 K C 0.487 177.098 176.600 0.017 0.000 1.133 516 K CA -0.459 55.839 56.287 0.018 0.000 1.644 516 K CB -0.139 32.369 32.500 0.013 0.000 2.278 516 K HN 0.300 nan 8.250 nan 0.000 0.616 517 R N 1.725 122.234 120.500 0.015 0.000 2.538 517 R HA -0.022 4.318 4.340 0.000 0.000 0.273 517 R C -0.423 175.889 176.300 0.020 0.000 0.967 517 R CA 0.878 56.987 56.100 0.014 0.000 1.101 517 R CB -0.233 30.073 30.300 0.011 0.000 0.908 517 R HN 0.425 nan 8.270 nan 0.000 0.411 518 T N 5.194 119.754 114.554 0.010 0.000 2.809 518 T HA 0.330 4.680 4.350 0.000 0.000 0.296 518 T C -0.220 174.480 174.700 0.001 0.000 1.015 518 T CA -0.730 61.371 62.100 0.002 0.000 0.954 518 T CB 1.201 70.066 68.868 -0.006 0.000 0.950 518 T HN 0.564 nan 8.240 nan 0.000 0.450 519 Q N 2.156 121.960 119.800 0.007 0.000 2.648 519 Q HA 0.579 4.919 4.340 0.000 0.000 0.300 519 Q C -1.312 174.699 176.000 0.018 0.000 0.954 519 Q CA -1.249 54.558 55.803 0.006 0.000 0.757 519 Q CB 1.052 29.793 28.738 0.005 0.000 1.482 519 Q HN 0.286 nan 8.270 nan 0.000 0.437 520 I N 1.992 122.569 120.570 0.012 0.000 2.533 520 I HA 0.128 4.299 4.170 0.000 0.000 0.284 520 I C 0.159 176.330 176.117 0.091 0.000 1.109 520 I CA 0.001 61.322 61.300 0.035 0.000 1.412 520 I CB -0.402 37.604 38.000 0.010 0.000 1.396 520 I HN 0.635 nan 8.210 nan 0.000 0.543 521 F N 9.129 129.070 119.950 -0.015 0.000 2.563 521 F HA 0.189 4.716 4.527 0.000 0.000 0.363 521 F C -1.764 174.081 175.800 0.075 0.000 1.123 521 F CA -1.393 56.644 58.000 0.062 0.000 1.307 521 F CB 0.172 39.267 39.000 0.158 0.000 1.115 521 F HN 0.338 nan 8.300 nan 0.000 0.592 522 P HA 0.141 nan 4.420 nan 0.000 0.270 522 P C -2.566 174.651 177.300 -0.139 0.000 1.223 522 P CA -0.609 62.282 63.100 -0.348 0.000 0.785 522 P CB 0.227 31.639 31.700 -0.480 0.000 0.923 523 P HA 0.518 nan 4.420 nan 0.000 0.293 523 P C -0.048 176.852 177.300 -0.666 0.000 1.304 523 P CA -0.062 62.754 63.100 -0.474 0.000 0.767 523 P CB 0.690 32.103 31.700 -0.478 0.000 1.247 524 G N -1.638 106.585 108.800 -0.962 0.000 2.368 524 G HA2 0.334 4.294 3.960 0.000 0.000 0.269 524 G HA3 0.334 4.294 3.960 0.000 0.000 0.269 524 G C -1.796 172.965 174.900 -0.230 0.000 1.291 524 G CA -0.649 44.162 45.100 -0.481 0.000 0.903 524 G HN 0.411 nan 8.290 nan 0.000 0.483 525 I N -0.541 120.048 120.570 0.032 0.000 2.797 525 I HA 0.714 4.884 4.170 0.000 0.000 0.307 525 I C -0.463 175.817 176.117 0.271 0.000 1.033 525 I CA -1.369 59.948 61.300 0.027 0.000 1.071 525 I CB 2.312 40.028 38.000 -0.473 0.000 1.255 525 I HN 0.291 nan 8.210 nan 0.000 0.445 526 V N 2.215 122.228 119.914 0.166 0.000 2.525 526 V HA 0.326 4.446 4.120 0.000 0.000 0.299 526 V C -0.298 175.823 176.094 0.045 0.000 1.034 526 V CA -0.430 61.988 62.300 0.196 0.000 0.863 526 V CB 1.938 33.831 31.823 0.117 0.000 0.999 526 V HN 0.758 nan 8.190 nan 0.000 0.423 527 T N 6.929 121.532 114.554 0.081 0.000 2.799 527 T HA 0.661 5.011 4.350 0.000 0.000 0.286 527 T C -0.367 174.390 174.700 0.095 0.000 0.973 527 T CA -0.041 62.113 62.100 0.090 0.000 1.035 527 T CB 0.771 69.679 68.868 0.067 0.000 0.932 527 T HN 0.612 nan 8.240 nan 0.000 0.469 528 M N 2.827 122.495 119.600 0.113 0.000 2.531 528 M HA 0.421 4.901 4.480 0.000 0.000 0.286 528 M C -0.605 175.806 176.300 0.186 0.000 1.232 528 M CA -0.742 54.644 55.300 0.143 0.000 0.877 528 M CB 2.090 34.757 32.600 0.111 0.000 1.726 528 M HN 0.341 nan 8.290 nan 0.000 0.463 529 N N 2.043 120.929 118.700 0.310 0.000 2.376 529 N HA 0.150 4.890 4.740 0.000 0.000 0.249 529 N C -1.168 174.335 175.510 -0.012 0.000 1.140 529 N CA 0.469 53.620 53.050 0.169 0.000 0.870 529 N CB 0.284 38.873 38.487 0.170 0.000 1.124 529 N HN 0.762 nan 8.380 nan 0.000 0.505 530 E N -0.155 120.094 120.200 0.082 0.000 2.276 530 E HA -0.220 4.130 4.350 0.000 0.000 0.222 530 E C -0.989 175.538 176.600 -0.122 0.000 1.229 530 E CA 0.385 56.775 56.400 -0.016 0.000 0.684 530 E CB -1.316 28.340 29.700 -0.073 0.000 1.198 530 E HN 0.381 nan 8.360 nan 0.000 0.400 531 Y N -0.505 119.806 120.300 0.017 0.000 2.862 531 Y HA 0.485 5.035 4.550 0.000 0.000 0.347 531 Y C 1.195 177.106 175.900 0.017 0.000 1.234 531 Y CA -0.759 57.350 58.100 0.015 0.000 1.204 531 Y CB 0.719 39.188 38.460 0.015 0.000 1.464 531 Y HN -0.071 nan 8.280 nan 0.000 0.710 532 S N 0.577 116.409 115.700 0.221 0.000 2.438 532 S HA 0.478 4.948 4.470 0.000 0.000 0.316 532 S C -1.164 173.500 174.600 0.107 0.000 1.084 532 S CA -0.624 57.649 58.200 0.121 0.000 1.107 532 S CB 0.411 63.662 63.200 0.085 0.000 0.981 532 S HN 0.278 nan 8.310 nan 0.000 0.466 533 V N 6.693 126.665 119.914 0.097 0.000 2.364 533 V HA 0.294 4.414 4.120 0.000 0.000 0.272 533 V C -2.099 174.036 176.094 0.068 0.000 1.036 533 V CA -2.025 60.331 62.300 0.092 0.000 0.880 533 V CB 0.631 32.534 31.823 0.134 0.000 0.991 533 V HN 0.628 nan 8.190 nan 0.000 0.460 534 P HA 0.004 nan 4.420 nan 0.000 0.264 534 P C 0.924 178.236 177.300 0.020 0.000 1.179 534 P CA 0.060 63.171 63.100 0.019 0.000 0.763 534 P CB 0.665 32.362 31.700 -0.004 0.000 0.806 535 K N 1.604 122.012 120.400 0.013 0.000 2.063 535 K HA -0.174 4.146 4.320 0.000 0.000 0.208 535 K C 1.571 178.164 176.600 -0.012 0.000 1.048 535 K CA 2.178 58.471 56.287 0.010 0.000 0.928 535 K CB -0.493 32.010 32.500 0.005 0.000 0.713 535 K HN 0.646 nan 8.250 nan 0.000 0.442 536 T N -0.100 114.438 114.554 -0.027 0.000 2.881 536 T HA -0.168 4.182 4.350 0.000 0.000 0.270 536 T C 1.799 176.444 174.700 -0.092 0.000 1.068 536 T CA 1.045 63.113 62.100 -0.053 0.000 1.131 536 T CB -0.153 68.684 68.868 -0.052 0.000 0.871 536 T HN 0.161 nan 8.240 nan 0.000 0.479 537 L N 0.732 121.908 121.223 -0.078 0.000 2.102 537 L HA 0.244 4.584 4.340 0.000 0.000 0.202 537 L C 2.700 179.471 176.870 -0.165 0.000 1.076 537 L CA 1.574 56.335 54.840 -0.131 0.000 0.761 537 L CB -1.021 41.019 42.059 -0.032 0.000 0.921 537 L HN 0.158 nan 8.230 nan 0.000 0.444 538 Q N 0.259 120.072 119.800 0.022 0.000 2.152 538 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 538 Q C 2.041 178.053 176.000 0.021 0.000 0.985 538 Q CA 2.084 57.975 55.803 0.146 0.000 0.863 538 Q CB -0.505 28.311 28.738 0.131 0.000 0.904 538 Q HN 0.593 nan 8.270 nan 0.000 0.422 539 A N -0.136 122.649 122.820 -0.058 0.000 2.225 539 A HA -0.123 4.197 4.320 0.000 0.000 0.215 539 A C 1.604 179.100 177.584 -0.147 0.000 1.164 539 A CA 0.930 52.926 52.037 -0.067 0.000 0.710 539 A CB -0.321 18.645 19.000 -0.056 0.000 0.780 539 A HN 0.198 nan 8.150 nan 0.000 0.473 540 R N -1.170 119.114 120.500 -0.360 0.000 2.299 540 R HA 0.144 4.485 4.340 0.000 0.000 0.197 540 R C -0.805 175.177 176.300 -0.530 0.000 0.971 540 R CA 0.222 56.008 56.100 -0.523 0.000 1.030 540 R CB -0.355 29.474 30.300 -0.786 0.000 0.932 540 R HN 0.562 nan 8.270 nan 0.000 0.477 541 F N -0.798 119.214 119.950 0.103 0.000 2.426 541 F HA 0.199 4.727 4.527 0.000 0.000 0.348 541 F C 1.392 177.260 175.800 0.112 0.000 1.124 541 F CA -0.659 57.441 58.000 0.167 0.000 1.008 541 F CB 1.820 40.915 39.000 0.158 0.000 1.139 541 F HN -0.360 nan 8.300 nan 0.000 0.452 542 V N 3.096 123.188 119.914 0.296 0.000 2.970 542 V HA 0.003 4.123 4.120 0.000 0.000 0.260 542 V C 0.478 176.579 176.094 0.012 0.000 1.100 542 V CA 1.553 63.946 62.300 0.155 0.000 1.122 542 V CB -0.516 31.424 31.823 0.195 0.000 0.721 542 V HN 0.740 nan 8.190 nan 0.000 0.483 543 K N 0.226 120.580 120.400 -0.076 0.000 2.546 543 K HA 0.434 4.754 4.320 0.000 0.000 0.264 543 K C -1.275 175.218 176.600 -0.179 0.000 0.937 543 K CA -0.675 55.412 56.287 -0.334 0.000 0.833 543 K CB 1.895 33.795 32.500 -1.001 0.000 1.378 543 K HN 0.205 nan 8.250 nan 0.000 0.432 544 Q N 4.730 124.443 119.800 -0.145 0.000 2.285 544 Q HA 0.425 4.765 4.340 0.000 0.000 0.269 544 Q C -1.576 174.373 176.000 -0.085 0.000 1.030 544 Q CA -0.683 55.096 55.803 -0.041 0.000 0.788 544 Q CB 1.398 30.134 28.738 -0.003 0.000 1.266 544 Q HN 0.613 nan 8.270 nan 0.000 0.438 545 I N 3.044 123.595 120.570 -0.031 0.000 2.404 545 I HA 0.381 4.551 4.170 0.000 0.000 0.293 545 I C -0.671 175.362 176.117 -0.141 0.000 0.992 545 I CA -0.857 60.325 61.300 -0.196 0.000 1.149 545 I CB 1.719 39.494 38.000 -0.375 0.000 1.315 545 I HN 0.514 nan 8.210 nan 0.000 0.446 546 D N 6.274 126.524 120.400 -0.249 0.000 2.256 546 D HA 0.395 5.035 4.640 0.000 0.000 0.240 546 D C -0.959 175.169 176.300 -0.287 0.000 1.062 546 D CA -0.116 53.808 54.000 -0.127 0.000 0.832 546 D CB 1.974 42.715 40.800 -0.097 0.000 1.135 546 D HN 0.120 nan 8.370 nan 0.000 0.484 547 F N 1.437 121.321 119.950 -0.111 0.000 2.444 547 F HA 0.406 4.934 4.527 0.000 0.000 0.342 547 F C 0.833 176.580 175.800 -0.088 0.000 1.121 547 F CA -0.682 57.248 58.000 -0.117 0.000 0.997 547 F CB 1.475 40.406 39.000 -0.114 0.000 1.130 547 F HN -0.098 nan 8.300 nan 0.000 0.454 548 R N 3.255 123.772 120.500 0.030 0.000 2.480 548 R HA 0.450 4.790 4.340 0.000 0.000 0.306 548 R C -2.688 173.593 176.300 -0.032 0.000 0.958 548 R CA -2.010 54.087 56.100 -0.006 0.000 0.861 548 R CB 1.702 31.978 30.300 -0.040 0.000 1.171 548 R HN 0.295 nan 8.270 nan 0.000 0.445 549 P HA -0.063 nan 4.420 nan 0.000 0.262 549 P C -1.113 176.102 177.300 -0.142 0.000 1.182 549 P CA 0.387 63.442 63.100 -0.075 0.000 0.761 549 P CB 0.505 32.169 31.700 -0.059 0.000 0.795 550 K N 2.669 122.919 120.400 -0.250 0.000 2.323 550 K HA 0.208 4.528 4.320 0.000 0.000 0.259 550 K C 0.432 176.739 176.600 -0.487 0.000 0.947 550 K CA -0.705 55.326 56.287 -0.426 0.000 0.819 550 K CB 1.830 33.861 32.500 -0.783 0.000 1.109 550 K HN 0.314 nan 8.250 nan 0.000 0.429 551 D N 1.813 122.003 120.400 -0.349 0.000 2.092 551 D HA -0.199 4.441 4.640 0.000 0.000 0.193 551 D C 1.820 177.804 176.300 -0.527 0.000 0.994 551 D CA 1.976 55.721 54.000 -0.425 0.000 0.828 551 D CB -0.142 40.584 40.800 -0.124 0.000 0.963 551 D HN 0.670 nan 8.370 nan 0.000 0.450 552 Y N 0.869 121.076 120.300 -0.155 0.000 2.151 552 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 552 Y C 2.470 178.347 175.900 -0.037 0.000 1.166 552 Y CA 0.681 58.760 58.100 -0.035 0.000 1.163 552 Y CB -1.067 37.368 38.460 -0.042 0.000 0.974 552 Y HN -0.105 nan 8.280 nan 0.000 0.511 553 L N 0.577 121.528 121.223 -0.453 0.000 2.083 553 L HA -0.177 4.163 4.340 0.000 0.000 0.209 553 L C 2.839 179.790 176.870 0.136 0.000 1.083 553 L CA 1.919 56.687 54.840 -0.120 0.000 0.752 553 L CB -0.549 41.267 42.059 -0.405 0.000 0.899 553 L HN 0.294 nan 8.230 nan 0.000 0.433 554 K N -0.647 119.680 120.400 -0.122 0.000 2.001 554 K HA -0.180 4.140 4.320 0.000 0.000 0.208 554 K C 2.263 178.827 176.600 -0.059 0.000 1.048 554 K CA 1.206 57.424 56.287 -0.114 0.000 0.932 554 K CB -0.058 32.294 32.500 -0.245 0.000 0.715 554 K HN 0.312 nan 8.250 nan 0.000 0.437 555 H N 0.487 119.577 119.070 0.034 0.000 2.319 555 H HA -0.170 4.386 4.556 0.000 0.000 0.299 555 H C 2.501 177.852 175.328 0.039 0.000 1.092 555 H CA 1.357 57.424 56.048 0.032 0.000 1.302 555 H CB -1.083 28.703 29.762 0.041 0.000 1.373 555 H HN 0.391 nan 8.280 nan 0.000 0.497 556 C N 1.131 120.549 119.300 0.196 0.000 2.403 556 C HA -0.137 4.324 4.460 0.000 0.000 0.277 556 C C 2.914 177.931 174.990 0.046 0.000 1.248 556 C CA 0.725 59.840 59.018 0.162 0.000 1.762 556 C CB -1.474 26.432 27.740 0.276 0.000 2.014 556 C HN 0.408 nan 8.230 nan 0.000 0.486 557 L N 0.277 121.498 121.223 -0.004 0.000 2.072 557 L HA -0.093 4.247 4.340 0.000 0.000 0.205 557 L C 2.714 179.509 176.870 -0.125 0.000 1.079 557 L CA 1.788 56.517 54.840 -0.184 0.000 0.752 557 L CB -0.885 41.032 42.059 -0.237 0.000 0.906 557 L HN 0.420 nan 8.230 nan 0.000 0.436 558 E N 0.360 120.538 120.200 -0.037 0.000 2.171 558 E HA -0.244 4.106 4.350 0.000 0.000 0.197 558 E C 1.921 178.512 176.600 -0.014 0.000 0.997 558 E CA 1.186 57.578 56.400 -0.013 0.000 0.810 558 E CB -0.085 29.641 29.700 0.044 0.000 0.738 558 E HN 0.482 nan 8.360 nan 0.000 0.467 559 R N -0.246 120.253 120.500 -0.003 0.000 2.362 559 R HA 0.175 4.515 4.340 0.000 0.000 0.227 559 R C 0.369 176.667 176.300 -0.003 0.000 0.905 559 R CA 0.037 56.145 56.100 0.014 0.000 1.067 559 R CB 0.814 31.139 30.300 0.042 0.000 1.078 559 R HN -0.132 nan 8.270 nan 0.000 0.516 560 S N 0.985 116.614 115.700 -0.117 0.000 2.558 560 S HA 0.072 4.542 4.470 0.000 0.000 0.238 560 S C 0.205 174.489 174.600 -0.526 0.000 1.183 560 S CA -0.434 57.570 58.200 -0.327 0.000 1.185 560 S CB 0.798 63.730 63.200 -0.447 0.000 1.003 560 S HN 0.195 nan 8.310 nan 0.000 0.478 561 E N 1.823 121.888 120.200 -0.225 0.000 2.108 561 E HA -0.285 4.065 4.350 0.000 0.000 0.203 561 E C 1.413 177.877 176.600 -0.225 0.000 1.022 561 E CA 1.901 58.194 56.400 -0.179 0.000 0.823 561 E CB -1.139 28.537 29.700 -0.040 0.000 0.744 561 E HN 0.774 nan 8.360 nan 0.000 0.456 562 F N 0.581 120.468 119.950 -0.104 0.000 2.271 562 F HA -0.111 4.416 4.527 0.000 0.000 0.302 562 F C 1.785 177.465 175.800 -0.201 0.000 1.063 562 F CA 0.918 58.846 58.000 -0.121 0.000 1.362 562 F CB -0.578 38.368 39.000 -0.090 0.000 1.060 562 F HN -0.043 nan 8.300 nan 0.000 0.521 563 L N 0.021 120.736 121.223 -0.846 0.000 2.056 563 L HA -0.128 4.212 4.340 0.000 0.000 0.207 563 L C 2.464 179.050 176.870 -0.473 0.000 1.078 563 L CA 1.162 55.580 54.840 -0.704 0.000 0.749 563 L CB -0.461 41.065 42.059 -0.888 0.000 0.901 563 L HN 0.316 nan 8.230 nan 0.000 0.433 564 L N -1.288 119.695 121.223 -0.399 0.000 2.168 564 L HA -0.047 4.293 4.340 0.000 0.000 0.203 564 L C 2.361 179.127 176.870 -0.174 0.000 1.078 564 L CA 0.584 55.255 54.840 -0.281 0.000 0.780 564 L CB -0.424 41.480 42.059 -0.257 0.000 0.939 564 L HN 0.176 nan 8.230 nan 0.000 0.451 565 E N 1.014 121.133 120.200 -0.135 0.000 2.153 565 E HA -0.189 4.161 4.350 0.000 0.000 0.194 565 E C 1.127 177.708 176.600 -0.032 0.000 0.988 565 E CA 1.032 57.395 56.400 -0.061 0.000 0.811 565 E CB 0.057 29.743 29.700 -0.023 0.000 0.746 565 E HN 0.416 nan 8.360 nan 0.000 0.466 566 K N 0.415 120.787 120.400 -0.046 0.000 2.498 566 K HA 0.201 4.521 4.320 0.000 0.000 0.207 566 K C -0.558 176.018 176.600 -0.040 0.000 1.033 566 K CA -0.199 56.086 56.287 -0.003 0.000 1.138 566 K CB 0.493 33.019 32.500 0.043 0.000 0.860 566 K HN -0.015 nan 8.250 nan 0.000 0.490 567 R N 0.719 121.166 120.500 -0.088 0.000 3.158 567 R HA -0.205 4.135 4.340 0.000 0.000 0.244 567 R C 0.492 176.714 176.300 -0.131 0.000 0.900 567 R CA 0.191 56.242 56.100 -0.083 0.000 0.618 567 R CB -2.088 28.215 30.300 0.006 0.000 1.061 567 R HN 0.365 nan 8.270 nan 0.000 0.471 568 I N -0.114 120.243 120.570 -0.356 0.000 2.810 568 I HA -0.115 4.055 4.170 0.000 0.000 0.262 568 I C 2.316 178.225 176.117 -0.347 0.000 1.131 568 I CA 0.725 61.611 61.300 -0.690 0.000 1.453 568 I CB -0.046 37.305 38.000 -1.082 0.000 1.161 568 I HN 0.371 nan 8.210 nan 0.000 0.444 569 I N -0.276 120.120 120.570 -0.291 0.000 2.756 569 I HA -0.200 3.970 4.170 0.000 0.000 0.262 569 I C 1.317 177.419 176.117 -0.025 0.000 1.225 569 I CA 1.240 62.447 61.300 -0.154 0.000 1.472 569 I CB -0.487 37.316 38.000 -0.329 0.000 1.094 569 I HN 0.230 nan 8.210 nan 0.000 0.454 570 Q N 1.169 120.948 119.800 -0.036 0.000 2.220 570 Q HA 0.294 4.634 4.340 0.000 0.000 0.205 570 Q C 0.707 176.755 176.000 0.080 0.000 0.865 570 Q CA -0.086 55.731 55.803 0.023 0.000 0.960 570 Q CB 0.264 28.999 28.738 -0.005 0.000 1.097 570 Q HN 0.441 nan 8.270 nan 0.000 0.493 571 S N -0.363 115.421 115.700 0.139 0.000 2.562 571 S HA 0.488 4.958 4.470 0.000 0.000 0.275 571 S C 1.191 175.912 174.600 0.202 0.000 1.281 571 S CA -0.327 58.012 58.200 0.231 0.000 1.045 571 S CB 1.138 64.644 63.200 0.510 0.000 0.962 571 S HN 0.419 nan 8.310 nan 0.000 0.503 572 G N 3.338 112.225 108.800 0.146 0.000 2.650 572 G HA2 0.039 3.999 3.960 0.000 0.000 0.214 572 G HA3 0.039 3.999 3.960 0.000 0.000 0.214 572 G C 1.076 176.025 174.900 0.082 0.000 1.136 572 G CA 0.165 45.331 45.100 0.109 0.000 0.789 572 G HN 0.755 nan 8.290 nan 0.000 0.536 573 I N 0.808 121.442 120.570 0.107 0.000 2.500 573 I HA -0.030 4.140 4.170 0.000 0.000 0.252 573 I C 3.133 179.345 176.117 0.158 0.000 1.142 573 I CA 0.654 61.964 61.300 0.017 0.000 1.451 573 I CB 0.003 37.888 38.000 -0.192 0.000 1.093 573 I HN 0.220 nan 8.210 nan 0.000 0.430 574 A N 1.139 124.194 122.820 0.391 0.000 1.877 574 A HA -0.164 4.156 4.320 0.000 0.000 0.216 574 A C 2.266 179.982 177.584 0.220 0.000 1.186 574 A CA 1.385 53.662 52.037 0.400 0.000 0.620 574 A CB -0.805 18.400 19.000 0.343 0.000 0.822 574 A HN 0.362 nan 8.150 nan 0.000 0.443 575 L N -1.087 120.241 121.223 0.175 0.000 2.141 575 L HA -0.132 4.208 4.340 0.000 0.000 0.209 575 L C 2.489 179.404 176.870 0.074 0.000 1.094 575 L CA 0.827 55.751 54.840 0.140 0.000 0.763 575 L CB -0.382 41.758 42.059 0.135 0.000 0.908 575 L HN 0.452 nan 8.230 nan 0.000 0.437 576 L N -0.339 120.874 121.223 -0.017 0.000 2.141 576 L HA -0.155 4.185 4.340 0.000 0.000 0.209 576 L C 2.179 179.003 176.870 -0.077 0.000 1.094 576 L CA 1.568 56.314 54.840 -0.156 0.000 0.763 576 L CB -0.332 41.540 42.059 -0.311 0.000 0.908 576 L HN 0.123 nan 8.230 nan 0.000 0.437 577 L N -1.308 119.894 121.223 -0.036 0.000 2.201 577 L HA -0.184 4.156 4.340 0.000 0.000 0.212 577 L C 2.499 179.440 176.870 0.118 0.000 1.105 577 L CA 1.369 56.195 54.840 -0.024 0.000 0.775 577 L CB -0.249 41.794 42.059 -0.027 0.000 0.913 577 L HN 0.417 nan 8.230 nan 0.000 0.440 578 M N -0.613 119.097 119.600 0.183 0.000 2.254 578 M HA -0.172 4.308 4.480 0.000 0.000 0.265 578 M C 2.036 178.573 176.300 0.395 0.000 1.066 578 M CA 1.573 57.076 55.300 0.339 0.000 1.123 578 M CB 0.138 32.936 32.600 0.331 0.000 1.388 578 M HN 0.193 nan 8.290 nan 0.000 0.425 579 L N -0.094 121.290 121.223 0.269 0.000 2.072 579 L HA -0.142 4.198 4.340 0.000 0.000 0.205 579 L C 2.271 179.377 176.870 0.394 0.000 1.079 579 L CA 0.995 56.002 54.840 0.278 0.000 0.752 579 L CB -0.626 41.534 42.059 0.169 0.000 0.906 579 L HN 0.308 nan 8.230 nan 0.000 0.436 580 I N -1.104 119.677 120.570 0.353 0.000 2.361 580 I HA -0.312 3.858 4.170 0.000 0.000 0.251 580 I C 2.363 178.617 176.117 0.229 0.000 1.133 580 I CA 1.399 62.855 61.300 0.260 0.000 1.413 580 I CB -0.374 37.682 38.000 0.093 0.000 1.073 580 I HN 0.524 nan 8.210 nan 0.000 0.424 581 W N 0.534 121.850 121.300 0.026 0.000 2.523 581 W HA -0.133 4.527 4.660 0.000 0.000 0.278 581 W C 1.767 178.169 176.519 -0.194 0.000 1.236 581 W CA 1.066 58.336 57.345 -0.125 0.000 1.306 581 W CB 0.009 29.310 29.460 -0.265 0.000 1.101 581 W HN 0.120 nan 8.180 nan 0.000 0.577 582 Y N 0.316 120.609 120.300 -0.012 0.000 2.464 582 Y HA 0.198 4.748 4.550 0.000 0.000 0.288 582 Y C 1.503 177.372 175.900 -0.051 0.000 1.133 582 Y CA 0.605 58.651 58.100 -0.089 0.000 1.223 582 Y CB -0.205 38.290 38.460 0.058 0.000 1.187 582 Y HN -0.524 nan 8.280 nan 0.000 0.539 583 R N 1.869 122.494 120.500 0.209 0.000 2.531 583 R HA 0.238 4.578 4.340 0.000 0.000 0.273 583 R C -2.556 173.834 176.300 0.150 0.000 1.070 583 R CA -1.735 54.443 56.100 0.128 0.000 1.112 583 R CB -0.333 30.020 30.300 0.088 0.000 1.049 583 R HN 0.038 nan 8.270 nan 0.000 0.508 584 P HA 0.075 nan 4.420 nan 0.000 0.281 584 P C 0.877 178.319 177.300 0.238 0.000 1.249 584 P CA -0.368 62.796 63.100 0.108 0.000 0.810 584 P CB 0.924 32.650 31.700 0.043 0.000 1.008 585 V N 2.475 122.499 119.914 0.183 0.000 2.252 585 V HA -0.303 3.817 4.120 0.000 0.000 0.249 585 V C 2.664 178.932 176.094 0.289 0.000 1.056 585 V CA 3.055 65.480 62.300 0.208 0.000 1.022 585 V CB -1.739 30.125 31.823 0.068 0.000 0.641 585 V HN 0.720 nan 8.190 nan 0.000 0.445 586 A N -1.167 121.760 122.820 0.178 0.000 2.131 586 A HA -0.266 4.054 4.320 0.000 0.000 0.220 586 A C 2.160 179.850 177.584 0.178 0.000 1.158 586 A CA 1.835 53.964 52.037 0.154 0.000 0.665 586 A CB -0.525 18.535 19.000 0.099 0.000 0.795 586 A HN 0.662 nan 8.150 nan 0.000 0.460 587 E N -1.590 118.725 120.200 0.192 0.000 2.274 587 E HA -0.001 4.349 4.350 0.000 0.000 0.194 587 E C -0.382 176.284 176.600 0.109 0.000 0.996 587 E CA -0.075 56.387 56.400 0.104 0.000 0.840 587 E CB 0.023 29.681 29.700 -0.070 0.000 0.772 587 E HN 0.645 nan 8.360 nan 0.000 0.491 588 F N 0.522 120.553 119.950 0.135 0.000 2.375 588 F HA 0.319 4.846 4.527 0.000 0.000 0.313 588 F C 0.760 176.635 175.800 0.123 0.000 1.176 588 F CA -0.819 57.277 58.000 0.160 0.000 1.142 588 F CB 0.362 39.457 39.000 0.159 0.000 1.275 588 F HN -0.200 nan 8.300 nan 0.000 0.544 589 A N 1.053 124.062 122.820 0.316 0.000 2.440 589 A HA 0.168 4.488 4.320 0.000 0.000 0.251 589 A C 1.229 178.919 177.584 0.176 0.000 1.089 589 A CA -0.399 51.750 52.037 0.186 0.000 0.779 589 A CB 0.378 19.455 19.000 0.128 0.000 1.022 589 A HN 0.836 nan 8.150 nan 0.000 0.492 590 Q N 2.583 122.458 119.800 0.126 0.000 2.096 590 Q HA -0.219 4.121 4.340 0.000 0.000 0.208 590 Q C 2.090 178.144 176.000 0.089 0.000 0.993 590 Q CA 2.907 58.771 55.803 0.100 0.000 0.862 590 Q CB -0.550 28.233 28.738 0.075 0.000 0.915 590 Q HN 0.931 nan 8.270 nan 0.000 0.416 591 S N -1.373 114.377 115.700 0.083 0.000 2.440 591 S HA -0.133 4.337 4.470 0.000 0.000 0.240 591 S C 1.751 176.400 174.600 0.082 0.000 1.014 591 S CA 1.367 59.610 58.200 0.072 0.000 0.980 591 S CB -0.297 62.940 63.200 0.062 0.000 0.775 591 S HN 0.573 nan 8.310 nan 0.000 0.499 592 I N -0.511 120.127 120.570 0.112 0.000 4.032 592 I HA 0.060 4.230 4.170 0.000 0.000 0.313 592 I C 2.104 178.255 176.117 0.057 0.000 1.272 592 I CA 0.078 61.445 61.300 0.113 0.000 1.307 592 I CB -0.145 37.971 38.000 0.192 0.000 1.155 592 I HN 0.265 nan 8.210 nan 0.000 0.431 593 Q N 0.601 120.435 119.800 0.058 0.000 2.124 593 Q HA -0.299 4.041 4.340 0.000 0.000 0.215 593 Q C 2.133 178.109 176.000 -0.040 0.000 1.015 593 Q CA 2.587 58.378 55.803 -0.021 0.000 0.890 593 Q CB -0.553 28.214 28.738 0.048 0.000 0.966 593 Q HN 0.461 nan 8.270 nan 0.000 0.412 594 S N 0.183 115.885 115.700 0.004 0.000 2.402 594 S HA -0.222 4.248 4.470 0.000 0.000 0.233 594 S C 1.764 176.368 174.600 0.007 0.000 1.030 594 S CA 1.498 59.700 58.200 0.004 0.000 1.003 594 S CB -0.261 62.948 63.200 0.016 0.000 0.813 594 S HN 0.308 nan 8.310 nan 0.000 0.477 595 R N 0.321 120.835 120.500 0.024 0.000 2.119 595 R HA 0.053 4.393 4.340 0.000 0.000 0.222 595 R C 1.894 178.258 176.300 0.106 0.000 1.088 595 R CA 0.774 56.918 56.100 0.074 0.000 0.984 595 R CB -0.086 30.277 30.300 0.105 0.000 0.884 595 R HN 0.286 nan 8.270 nan 0.000 0.447 596 I N 0.445 120.993 120.570 -0.036 0.000 2.163 596 I HA -0.196 3.974 4.170 0.000 0.000 0.240 596 I C 2.324 178.420 176.117 -0.036 0.000 1.081 596 I CA 1.013 62.226 61.300 -0.144 0.000 1.353 596 I CB -1.030 36.570 38.000 -0.667 0.000 1.054 596 I HN 0.007 nan 8.210 nan 0.000 0.407 597 V N 0.971 120.845 119.914 -0.066 0.000 2.317 597 V HA -0.320 3.800 4.120 0.000 0.000 0.251 597 V C 2.566 178.662 176.094 0.004 0.000 1.065 597 V CA 2.079 64.362 62.300 -0.028 0.000 1.049 597 V CB -0.804 31.003 31.823 -0.027 0.000 0.651 597 V HN 0.457 nan 8.190 nan 0.000 0.450 598 E N -1.281 118.922 120.200 0.005 0.000 2.058 598 E HA -0.277 4.073 4.350 0.000 0.000 0.194 598 E C 2.052 178.613 176.600 -0.065 0.000 0.997 598 E CA 2.045 58.419 56.400 -0.044 0.000 0.801 598 E CB -0.184 29.482 29.700 -0.056 0.000 0.746 598 E HN 0.736 nan 8.360 nan 0.000 0.450 599 W N 0.763 122.041 121.300 -0.037 0.000 2.418 599 W HA -0.045 4.615 4.660 0.000 0.000 0.292 599 W C 2.378 178.902 176.519 0.008 0.000 1.213 599 W CA 0.841 58.178 57.345 -0.014 0.000 1.283 599 W CB 0.126 29.570 29.460 -0.027 0.000 1.119 599 W HN -0.004 nan 8.180 nan 0.000 0.542 600 K N 0.378 120.913 120.400 0.225 0.000 2.009 600 K HA -0.234 4.086 4.320 0.000 0.000 0.210 600 K C 1.680 178.352 176.600 0.120 0.000 1.049 600 K CA 2.040 58.417 56.287 0.150 0.000 0.929 600 K CB -0.431 32.095 32.500 0.044 0.000 0.714 600 K HN 0.212 nan 8.250 nan 0.000 0.440 601 E N 0.322 120.555 120.200 0.055 0.000 2.049 601 E HA -0.229 4.121 4.350 0.000 0.000 0.198 601 E C 2.210 178.826 176.600 0.027 0.000 1.007 601 E CA 0.901 57.313 56.400 0.020 0.000 0.809 601 E CB -0.085 29.605 29.700 -0.017 0.000 0.749 601 E HN 0.160 nan 8.360 nan 0.000 0.450 602 R N 0.981 121.477 120.500 -0.007 0.000 2.096 602 R HA -0.186 4.154 4.340 0.000 0.000 0.240 602 R C 2.278 178.628 176.300 0.083 0.000 1.139 602 R CA 1.257 57.331 56.100 -0.044 0.000 0.952 602 R CB -0.538 29.628 30.300 -0.223 0.000 0.854 602 R HN 0.165 nan 8.270 nan 0.000 0.436 603 L N 1.582 122.941 121.223 0.227 0.000 2.027 603 L HA -0.144 4.196 4.340 0.000 0.000 0.206 603 L C 1.965 179.099 176.870 0.440 0.000 1.074 603 L CA 1.887 56.965 54.840 0.397 0.000 0.745 603 L CB -0.714 41.645 42.059 0.500 0.000 0.898 603 L HN 0.149 nan 8.230 nan 0.000 0.433 604 D N -0.846 119.741 120.400 0.312 0.000 2.218 604 D HA -0.213 4.427 4.640 0.000 0.000 0.204 604 D C 2.061 178.441 176.300 0.133 0.000 0.976 604 D CA 0.838 54.972 54.000 0.223 0.000 0.853 604 D CB 0.154 40.989 40.800 0.060 0.000 0.939 604 D HN 0.353 nan 8.370 nan 0.000 0.481 605 K N 0.832 121.276 120.400 0.074 0.000 2.228 605 K HA -0.055 4.265 4.320 0.000 0.000 0.202 605 K C 1.664 178.228 176.600 -0.060 0.000 1.051 605 K CA 0.705 56.993 56.287 0.001 0.000 0.960 605 K CB 0.371 32.857 32.500 -0.024 0.000 0.743 605 K HN -0.010 nan 8.250 nan 0.000 0.458 606 E N -0.640 119.507 120.200 -0.089 0.000 2.216 606 E HA 0.039 4.389 4.350 0.000 0.000 0.192 606 E C -0.468 175.667 176.600 -0.775 0.000 0.973 606 E CA 0.479 56.617 56.400 -0.437 0.000 0.851 606 E CB 0.402 29.793 29.700 -0.516 0.000 0.804 606 E HN 0.090 nan 8.360 nan 0.000 0.477 607 F N 0.441 120.452 119.950 0.103 0.000 2.547 607 F HA 0.194 4.721 4.527 0.000 0.000 0.316 607 F C 0.255 176.202 175.800 0.245 0.000 1.121 607 F CA -1.143 56.926 58.000 0.115 0.000 0.911 607 F CB 1.675 40.656 39.000 -0.032 0.000 1.179 607 F HN -0.266 nan 8.300 nan 0.000 0.443 608 S N 3.401 119.301 115.700 0.334 0.000 2.610 608 S HA 0.285 4.755 4.470 0.000 0.000 0.273 608 S C 0.883 175.703 174.600 0.368 0.000 1.274 608 S CA -0.820 57.543 58.200 0.271 0.000 1.023 608 S CB 1.316 64.610 63.200 0.157 0.000 0.962 608 S HN 0.781 nan 8.310 nan 0.000 0.523 609 L N 2.398 123.796 121.223 0.291 0.000 2.127 609 L HA -0.103 4.237 4.340 0.000 0.000 0.211 609 L C 2.550 179.593 176.870 0.288 0.000 1.089 609 L CA 2.571 57.602 54.840 0.319 0.000 0.757 609 L CB -1.749 40.391 42.059 0.136 0.000 0.899 609 L HN 1.041 nan 8.230 nan 0.000 0.434 610 S N -1.706 114.108 115.700 0.189 0.000 2.423 610 S HA -0.110 4.360 4.470 0.000 0.000 0.231 610 S C 1.962 176.648 174.600 0.145 0.000 1.014 610 S CA 1.100 59.380 58.200 0.133 0.000 0.965 610 S CB -0.706 62.544 63.200 0.084 0.000 0.785 610 S HN 0.248 nan 8.310 nan 0.000 0.495 611 V N 0.737 120.769 119.914 0.197 0.000 2.323 611 V HA -0.087 4.033 4.120 0.000 0.000 0.244 611 V C 2.231 178.444 176.094 0.198 0.000 1.041 611 V CA 1.776 64.193 62.300 0.194 0.000 1.025 611 V CB -0.972 30.997 31.823 0.244 0.000 0.656 611 V HN 0.601 nan 8.190 nan 0.000 0.451 612 Y N 0.877 121.258 120.300 0.134 0.000 2.224 612 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 612 Y C 2.617 178.578 175.900 0.102 0.000 1.146 612 Y CA 1.643 59.777 58.100 0.057 0.000 1.182 612 Y CB -0.173 38.341 38.460 0.090 0.000 0.983 612 Y HN 0.217 nan 8.280 nan 0.000 0.524 613 Q N 0.628 120.469 119.800 0.069 0.000 2.119 613 Q HA -0.201 4.139 4.340 0.000 0.000 0.201 613 Q C 2.258 178.259 176.000 0.002 0.000 0.972 613 Q CA 1.721 57.519 55.803 -0.008 0.000 0.847 613 Q CB -0.383 28.409 28.738 0.090 0.000 0.903 613 Q HN 0.526 nan 8.270 nan 0.000 0.433 614 K N 0.179 120.607 120.400 0.048 0.000 2.147 614 K HA -0.065 4.255 4.320 0.000 0.000 0.205 614 K C 2.111 178.788 176.600 0.128 0.000 1.049 614 K CA 0.823 57.179 56.287 0.114 0.000 0.936 614 K CB 0.051 32.609 32.500 0.096 0.000 0.722 614 K HN 0.114 nan 8.250 nan 0.000 0.446 615 M N 0.464 120.068 119.600 0.007 0.000 2.067 615 M HA -0.194 4.286 4.480 0.000 0.000 0.260 615 M C 2.006 178.278 176.300 -0.048 0.000 1.069 615 M CA 1.824 57.108 55.300 -0.027 0.000 1.117 615 M CB -0.243 32.287 32.600 -0.116 0.000 1.334 615 M HN 0.063 nan 8.290 nan 0.000 0.407 616 K N -0.435 119.874 120.400 -0.151 0.000 2.147 616 K HA -0.156 4.164 4.320 0.000 0.000 0.205 616 K C 1.791 178.396 176.600 0.009 0.000 1.049 616 K CA 1.218 57.455 56.287 -0.083 0.000 0.936 616 K CB -0.322 32.114 32.500 -0.107 0.000 0.722 616 K HN 0.171 nan 8.250 nan 0.000 0.446 617 F N 2.833 122.743 119.950 -0.066 0.000 2.134 617 F HA -0.185 4.342 4.527 0.000 0.000 0.299 617 F C 1.687 177.473 175.800 -0.023 0.000 1.097 617 F CA 1.369 59.342 58.000 -0.043 0.000 1.264 617 F CB -0.231 38.752 39.000 -0.028 0.000 1.001 617 F HN 0.001 nan 8.300 nan 0.000 0.479 618 N N 0.596 119.246 118.700 -0.083 0.000 2.084 618 N HA -0.163 4.577 4.740 0.000 0.000 0.190 618 N C 2.106 177.554 175.510 -0.104 0.000 1.030 618 N CA 1.873 54.851 53.050 -0.121 0.000 0.849 618 N CB -0.861 37.651 38.487 0.042 0.000 1.012 618 N HN 0.250 nan 8.380 nan 0.000 0.423 619 V N 1.631 121.533 119.914 -0.021 0.000 2.392 619 V HA -0.220 3.900 4.120 0.000 0.000 0.249 619 V C 2.383 178.494 176.094 0.029 0.000 1.059 619 V CA 1.808 64.141 62.300 0.055 0.000 1.051 619 V CB -1.013 30.833 31.823 0.038 0.000 0.658 619 V HN 0.313 nan 8.190 nan 0.000 0.455 620 A N -0.650 122.070 122.820 -0.167 0.000 1.933 620 A HA -0.154 4.166 4.320 0.000 0.000 0.218 620 A C 2.040 179.374 177.584 -0.417 0.000 1.175 620 A CA 1.732 53.531 52.037 -0.397 0.000 0.628 620 A CB -0.360 18.417 19.000 -0.372 0.000 0.814 620 A HN 0.432 nan 8.150 nan 0.000 0.444 621 M N -0.748 118.605 119.600 -0.411 0.000 2.563 621 M HA 0.158 4.638 4.480 0.000 0.000 0.231 621 M C 1.214 177.463 176.300 -0.084 0.000 1.136 621 M CA 0.541 55.652 55.300 -0.314 0.000 1.026 621 M CB -1.109 31.203 32.600 -0.479 0.000 1.597 621 M HN 0.666 nan 8.290 nan 0.000 0.495 622 G N 3.123 111.943 108.800 0.033 0.000 2.350 622 G HA2 -0.225 3.735 3.960 0.000 0.000 0.298 622 G HA3 -0.225 3.735 3.960 0.000 0.000 0.298 622 G C 0.382 175.345 174.900 0.105 0.000 1.037 622 G CA 0.671 45.872 45.100 0.168 0.000 1.074 622 G HN 0.752 nan 8.290 nan 0.000 0.511 623 I N -3.104 117.497 120.570 0.052 0.000 3.597 623 I HA 0.597 4.767 4.170 0.000 0.000 0.323 623 I C 0.786 176.941 176.117 0.064 0.000 1.535 623 I CA -0.184 61.142 61.300 0.044 0.000 1.028 623 I CB 0.598 38.605 38.000 0.012 0.000 1.354 623 I HN 1.417 nan 8.210 nan 0.000 0.544 624 G N 1.647 110.497 108.800 0.083 0.000 3.396 624 G HA2 -0.159 3.801 3.960 0.000 0.000 0.682 624 G HA3 -0.159 3.801 3.960 0.000 0.000 0.682 624 G C 0.316 175.289 174.900 0.123 0.000 0.924 624 G CA -0.266 44.892 45.100 0.096 0.000 0.770 624 G HN 0.707 nan 8.290 nan 0.000 0.484 625 V N 1.293 121.298 119.914 0.151 0.000 2.453 625 V HA -0.164 3.956 4.120 0.000 0.000 0.252 625 V C 2.513 178.702 176.094 0.160 0.000 1.068 625 V CA 2.208 64.603 62.300 0.158 0.000 1.070 625 V CB -0.624 31.311 31.823 0.188 0.000 0.664 625 V HN 0.691 nan 8.190 nan 0.000 0.461 626 L N -0.037 121.300 121.223 0.190 0.000 2.629 626 L HA 0.279 4.619 4.340 0.000 0.000 0.230 626 L C 0.498 177.431 176.870 0.105 0.000 1.151 626 L CA -0.261 54.659 54.840 0.134 0.000 0.924 626 L CB -0.500 41.618 42.059 0.098 0.000 1.137 626 L HN 0.306 nan 8.230 nan 0.000 0.457 627 D N 0.000 120.464 120.400 0.107 0.000 6.856 627 D HA 0.000 4.640 4.640 0.000 0.000 0.175 627 D CA 0.000 54.054 54.000 0.090 0.000 0.868 627 D CB 0.000 40.852 40.800 0.087 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683