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 3el8_1_A DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPGTMSPEAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV TEYMSKGSLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE ARLXXXXXXX XXXXXXFPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL 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 258 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.354 176.300 0.089 0.000 2.045 258 D CA 0.000 54.075 54.000 0.125 0.000 0.868 258 D CB 0.000 40.938 40.800 0.230 0.000 0.688 259 A N -1.072 121.750 122.820 0.003 0.000 2.167 259 A HA 0.127 4.391 4.320 -0.092 0.000 0.214 259 A C 1.255 178.789 177.584 -0.083 0.000 1.151 259 A CA 0.431 52.414 52.037 -0.091 0.000 0.735 259 A CB -1.015 17.855 19.000 -0.217 0.000 0.802 259 A HN 0.538 nan 8.150 nan 0.000 0.467 260 W N 0.417 121.751 121.300 0.056 0.000 2.467 260 W HA 0.105 4.713 4.660 -0.088 0.000 0.275 260 W C 0.995 177.543 176.519 0.048 0.000 1.239 260 W CA 0.514 57.891 57.345 0.052 0.000 1.266 260 W CB -0.007 29.471 29.460 0.031 0.000 1.112 260 W HN 0.264 nan 8.180 nan 0.000 0.576 261 E N 1.818 122.168 120.200 0.251 0.000 2.452 261 E HA 0.164 4.459 4.350 -0.092 0.000 0.261 261 E C -0.227 176.463 176.600 0.149 0.000 0.987 261 E CA 0.305 56.805 56.400 0.167 0.000 0.926 261 E CB 0.074 29.851 29.700 0.128 0.000 0.934 261 E HN 0.250 nan 8.360 nan 0.000 0.452 262 I N 0.543 121.191 120.570 0.130 0.000 2.969 262 I HA 0.633 4.748 4.170 -0.092 0.000 0.307 262 I C -2.490 173.689 176.117 0.103 0.000 1.149 262 I CA -2.934 58.460 61.300 0.156 0.000 1.008 262 I CB 2.154 40.297 38.000 0.238 0.000 1.232 262 I HN 0.307 nan 8.210 nan 0.000 0.435 263 P HA 0.320 nan 4.420 nan 0.000 0.272 263 P C -0.128 177.183 177.300 0.017 0.000 1.223 263 P CA -0.367 62.764 63.100 0.052 0.000 0.784 263 P CB 0.675 32.405 31.700 0.049 0.000 0.923 264 R N 1.580 122.062 120.500 -0.031 0.000 2.115 264 R HA -0.092 4.193 4.340 -0.092 0.000 0.226 264 R C 1.772 178.010 176.300 -0.103 0.000 1.100 264 R CA 0.975 57.008 56.100 -0.111 0.000 0.980 264 R CB -0.169 30.060 30.300 -0.119 0.000 0.875 264 R HN 0.616 nan 8.270 nan 0.000 0.445 265 E N 0.981 121.152 120.200 -0.048 0.000 2.482 265 E HA -0.084 4.210 4.350 -0.092 0.000 0.196 265 E C 1.047 177.641 176.600 -0.010 0.000 1.047 265 E CA 1.186 57.562 56.400 -0.039 0.000 0.869 265 E CB 0.096 29.780 29.700 -0.026 0.000 0.836 265 E HN 0.233 nan 8.360 nan 0.000 0.520 266 S N 0.221 115.941 115.700 0.033 0.000 2.603 266 S HA 0.156 4.571 4.470 -0.092 0.000 0.220 266 S C 0.847 175.553 174.600 0.177 0.000 0.967 266 S CA -0.381 57.886 58.200 0.111 0.000 0.920 266 S CB -0.277 63.045 63.200 0.202 0.000 0.773 266 S HN 0.163 nan 8.310 nan 0.000 0.529 267 L N 2.199 123.450 121.223 0.046 0.000 2.341 267 L HA 0.601 4.886 4.340 -0.092 0.000 0.278 267 L C -0.185 176.647 176.870 -0.063 0.000 1.005 267 L CA -0.728 54.109 54.840 -0.005 0.000 0.818 267 L CB 1.513 43.478 42.059 -0.157 0.000 1.259 267 L HN 0.039 nan 8.230 nan 0.000 0.418 268 R N 4.184 124.669 120.500 -0.024 0.000 2.435 268 R HA 0.401 4.685 4.340 -0.092 0.000 0.308 268 R C -1.320 174.958 176.300 -0.037 0.000 0.975 268 R CA -0.943 55.131 56.100 -0.043 0.000 0.867 268 R CB 1.733 32.030 30.300 -0.006 0.000 1.171 268 R HN 0.375 nan 8.270 nan 0.000 0.470 269 L N 3.636 124.790 121.223 -0.115 0.000 2.334 269 L HA 0.164 4.449 4.340 -0.092 0.000 0.286 269 L C 1.500 178.435 176.870 0.107 0.000 1.108 269 L CA 0.164 54.950 54.840 -0.090 0.000 0.875 269 L CB 0.385 42.094 42.059 -0.583 0.000 1.246 269 L HN 0.459 nan 8.230 nan 0.000 0.439 270 E N 1.735 122.060 120.200 0.208 0.000 1.993 270 E HA -0.052 4.242 4.350 -0.092 0.000 0.198 270 E C 0.139 176.972 176.600 0.387 0.000 0.999 270 E CA 1.113 57.645 56.400 0.220 0.000 0.850 270 E CB 0.130 29.900 29.700 0.116 0.000 0.796 270 E HN 0.277 nan 8.360 nan 0.000 0.482 271 V N 0.686 120.785 119.914 0.308 0.000 2.680 271 V HA 0.271 4.335 4.120 -0.092 0.000 0.309 271 V C -1.268 174.723 176.094 -0.173 0.000 1.052 271 V CA -0.956 61.412 62.300 0.114 0.000 0.908 271 V CB 1.563 33.400 31.823 0.024 0.000 1.001 271 V HN 0.346 nan 8.190 nan 0.000 0.431 272 K N 5.895 125.769 120.400 -0.877 0.000 2.298 272 K HA 0.378 4.643 4.320 -0.092 0.000 0.280 272 K C -0.140 176.166 176.600 -0.490 0.000 1.032 272 K CA -0.366 55.193 56.287 -1.213 0.000 0.958 272 K CB 1.438 32.880 32.500 -1.764 0.000 0.978 272 K HN 0.647 nan 8.250 nan 0.000 0.472 273 L N 1.354 122.389 121.223 -0.313 0.000 2.349 273 L HA 0.224 4.509 4.340 -0.092 0.000 0.200 273 L C 1.125 177.933 176.870 -0.102 0.000 1.064 273 L CA 0.394 55.161 54.840 -0.121 0.000 0.821 273 L CB 0.201 42.258 42.059 -0.004 0.000 1.027 273 L HN 0.926 nan 8.230 nan 0.000 0.476 274 G N -0.702 108.036 108.800 -0.102 0.000 2.533 274 G HA2 0.554 4.458 3.960 -0.092 0.000 0.304 274 G HA3 0.554 4.458 3.960 -0.092 0.000 0.304 274 G C -1.361 173.509 174.900 -0.049 0.000 1.263 274 G CA -0.115 44.961 45.100 -0.041 0.000 0.964 274 G HN -0.024 nan 8.290 nan 0.000 0.479 275 Q N 0.673 120.468 119.800 -0.007 0.000 3.550 275 Q HA 0.413 4.698 4.340 -0.092 0.000 0.206 275 Q C 0.385 176.406 176.000 0.035 0.000 0.891 275 Q CA -0.509 55.299 55.803 0.008 0.000 0.737 275 Q CB 0.459 29.182 28.738 -0.024 0.000 1.417 275 Q HN 0.818 nan 8.270 nan 0.000 0.460 276 G N 0.089 108.931 108.800 0.069 0.000 2.514 276 G HA2 0.266 4.170 3.960 -0.092 0.000 0.245 276 G HA3 0.266 4.170 3.960 -0.092 0.000 0.245 276 G C 0.885 175.812 174.900 0.045 0.000 1.488 276 G CA 0.400 45.537 45.100 0.063 0.000 1.063 276 G HN 0.803 nan 8.290 nan 0.000 0.557 277 C N -2.564 116.758 119.300 0.036 0.000 2.820 277 C HA 0.611 5.016 4.460 -0.092 0.000 0.323 277 C C 2.650 177.655 174.990 0.025 0.000 1.279 277 C CA 1.381 60.411 59.018 0.021 0.000 1.790 277 C CB -0.990 26.753 27.740 0.006 0.000 2.328 277 C HN 0.728 nan 8.230 nan 0.000 0.579 278 F N 0.720 120.702 119.950 0.054 0.000 2.615 278 F HA 0.502 4.974 4.527 -0.092 0.000 0.297 278 F C 1.231 177.054 175.800 0.039 0.000 1.124 278 F CA 1.359 59.397 58.000 0.062 0.000 1.451 278 F CB -0.572 38.513 39.000 0.142 0.000 1.103 278 F HN 0.842 nan 8.300 nan 0.000 0.569 279 G N -1.335 107.511 108.800 0.076 0.000 2.364 279 G HA2 0.479 4.383 3.960 -0.092 0.000 0.286 279 G HA3 0.479 4.383 3.960 -0.092 0.000 0.286 279 G C -1.603 173.364 174.900 0.112 0.000 1.241 279 G CA -0.150 44.986 45.100 0.059 0.000 0.887 279 G HN 0.325 nan 8.290 nan 0.000 0.484 280 E N -1.809 118.482 120.200 0.151 0.000 2.433 280 E HA 0.653 4.948 4.350 -0.092 0.000 0.273 280 E C -1.512 175.225 176.600 0.229 0.000 0.950 280 E CA -0.917 55.592 56.400 0.182 0.000 0.796 280 E CB 3.075 32.943 29.700 0.279 0.000 1.330 280 E HN 0.332 nan 8.360 nan 0.000 0.455 281 V N 1.216 121.219 119.914 0.148 0.000 2.525 281 V HA 0.413 4.478 4.120 -0.092 0.000 0.299 281 V C -1.455 174.705 176.094 0.110 0.000 1.034 281 V CA -0.776 61.622 62.300 0.164 0.000 0.863 281 V CB 0.787 32.651 31.823 0.069 0.000 0.999 281 V HN 0.576 nan 8.190 nan 0.000 0.423 282 W N 3.973 125.313 121.300 0.068 0.000 2.781 282 W HA 0.715 5.319 4.660 -0.094 0.000 0.345 282 W C -0.050 176.496 176.519 0.045 0.000 1.085 282 W CA -0.866 56.516 57.345 0.062 0.000 1.198 282 W CB 1.746 31.247 29.460 0.068 0.000 1.423 282 W HN 0.300 nan 8.180 nan 0.000 0.532 283 M N 2.653 122.394 119.600 0.236 0.000 2.209 283 M HA 0.639 5.064 4.480 -0.092 0.000 0.355 283 M C -0.132 176.207 176.300 0.064 0.000 1.171 283 M CA 0.301 55.612 55.300 0.018 0.000 1.069 283 M CB 0.390 32.933 32.600 -0.096 0.000 1.622 283 M HN 0.684 nan 8.290 nan 0.000 0.459 284 G N 3.200 111.989 108.800 -0.017 0.000 2.846 284 G HA2 0.681 4.586 3.960 -0.092 0.000 0.299 284 G HA3 0.681 4.586 3.960 -0.092 0.000 0.299 284 G C -1.633 173.278 174.900 0.019 0.000 1.242 284 G CA -0.350 44.770 45.100 0.033 0.000 0.800 284 G HN 0.596 nan 8.290 nan 0.000 0.538 285 T N -0.404 114.189 114.554 0.066 0.000 2.906 285 T HA 0.530 4.825 4.350 -0.092 0.000 0.295 285 T C -2.035 172.791 174.700 0.210 0.000 1.061 285 T CA -0.188 61.977 62.100 0.109 0.000 1.000 285 T CB 2.340 71.246 68.868 0.062 0.000 1.103 285 T HN 0.570 nan 8.240 nan 0.000 0.486 286 W N 2.685 123.990 121.300 0.008 0.000 2.619 286 W HA 0.472 5.078 4.660 -0.090 0.000 0.327 286 W C 0.003 176.514 176.519 -0.014 0.000 1.027 286 W CA -1.419 55.929 57.345 0.006 0.000 1.233 286 W CB -0.255 29.232 29.460 0.045 0.000 1.370 286 W HN 0.959 nan 8.180 nan 0.000 0.453 287 N N 3.772 122.429 118.700 -0.072 0.000 2.747 287 N HA -0.208 4.476 4.740 -0.092 0.000 0.249 287 N C 1.007 176.437 175.510 -0.132 0.000 1.107 287 N CA 0.918 53.824 53.050 -0.241 0.000 0.707 287 N CB -1.089 37.054 38.487 -0.574 0.000 1.054 287 N HN 1.166 nan 8.380 nan 0.000 0.555 288 G N -0.967 107.809 108.800 -0.040 0.000 2.233 288 G HA2 -0.404 3.501 3.960 -0.092 0.000 0.270 288 G HA3 -0.404 3.501 3.960 -0.092 0.000 0.270 288 G C 0.761 175.640 174.900 -0.036 0.000 1.011 288 G CA 2.175 47.258 45.100 -0.027 0.000 0.762 288 G HN 0.788 nan 8.290 nan 0.000 0.511 289 T N -4.468 110.061 114.554 -0.043 0.000 3.469 289 T HA 0.294 4.589 4.350 -0.092 0.000 0.242 289 T C 1.185 175.886 174.700 0.002 0.000 0.994 289 T CA 1.235 63.311 62.100 -0.040 0.000 1.152 289 T CB -0.101 68.713 68.868 -0.090 0.000 1.205 289 T HN 1.272 nan 8.240 nan 0.000 0.372 290 T N 1.862 116.421 114.554 0.007 0.000 2.799 290 T HA 0.401 4.696 4.350 -0.092 0.000 0.296 290 T C 0.082 174.895 174.700 0.188 0.000 0.947 290 T CA -0.607 61.552 62.100 0.098 0.000 1.141 290 T CB 0.654 69.587 68.868 0.109 0.000 0.891 290 T HN 0.620 nan 8.240 nan 0.000 0.533 291 R N 2.507 123.101 120.500 0.157 0.000 2.491 291 R HA 0.474 4.759 4.340 -0.092 0.000 0.283 291 R C -0.082 176.343 176.300 0.208 0.000 1.072 291 R CA -0.372 55.794 56.100 0.110 0.000 1.048 291 R CB 0.198 30.523 30.300 0.042 0.000 0.983 291 R HN 0.755 nan 8.270 nan 0.000 0.450 292 V N 0.104 120.097 119.914 0.132 0.000 3.165 292 V HA 0.893 4.958 4.120 -0.092 0.000 0.309 292 V C -1.104 175.054 176.094 0.107 0.000 1.267 292 V CA -0.960 61.460 62.300 0.201 0.000 1.067 292 V CB 1.726 33.701 31.823 0.253 0.000 1.082 292 V HN 0.876 nan 8.190 nan 0.000 0.451 293 A N 1.381 124.283 122.820 0.136 0.000 2.318 293 A HA 0.919 5.184 4.320 -0.092 0.000 0.324 293 A C -0.712 176.929 177.584 0.094 0.000 1.170 293 A CA -0.637 51.492 52.037 0.154 0.000 0.810 293 A CB 0.585 19.674 19.000 0.147 0.000 1.198 293 A HN 0.880 nan 8.150 nan 0.000 0.484 294 I N 1.798 122.461 120.570 0.154 0.000 2.436 294 I HA 0.393 4.507 4.170 -0.092 0.000 0.289 294 I C -0.030 176.218 176.117 0.218 0.000 1.010 294 I CA -0.478 60.925 61.300 0.172 0.000 1.098 294 I CB 2.070 40.192 38.000 0.204 0.000 1.266 294 I HN 0.649 nan 8.210 nan 0.000 0.434 295 K N 4.458 124.960 120.400 0.169 0.000 2.274 295 K HA 0.574 4.839 4.320 -0.092 0.000 0.262 295 K C -0.869 175.846 176.600 0.192 0.000 0.961 295 K CA -0.318 56.077 56.287 0.180 0.000 0.833 295 K CB 1.504 34.059 32.500 0.091 0.000 1.102 295 K HN 0.585 nan 8.250 nan 0.000 0.436 296 T N 3.494 118.128 114.554 0.133 0.000 2.925 296 T HA 0.385 4.680 4.350 -0.092 0.000 0.285 296 T C -1.167 173.411 174.700 -0.203 0.000 1.021 296 T CA -0.691 61.313 62.100 -0.160 0.000 1.042 296 T CB 1.074 69.822 68.868 -0.200 0.000 1.037 296 T HN 0.451 nan 8.240 nan 0.000 0.481 297 L N 2.573 123.427 121.223 -0.615 0.000 2.333 297 L HA 0.540 4.825 4.340 -0.092 0.000 0.280 297 L C -0.608 175.969 176.870 -0.487 0.000 1.004 297 L CA -0.655 53.633 54.840 -0.919 0.000 0.820 297 L CB 1.004 41.950 42.059 -1.854 0.000 1.247 297 L HN 0.258 nan 8.230 nan 0.000 0.416 298 K N 7.102 127.322 120.400 -0.300 0.000 2.292 298 K HA 0.318 4.583 4.320 -0.092 0.000 0.290 298 K C -2.408 174.087 176.600 -0.174 0.000 1.083 298 K CA -1.810 54.370 56.287 -0.179 0.000 0.918 298 K CB 0.337 32.782 32.500 -0.092 0.000 1.089 298 K HN 0.490 nan 8.250 nan 0.000 0.473 299 P HA -0.043 nan 4.420 nan 0.000 0.266 299 P C 0.793 178.044 177.300 -0.081 0.000 1.195 299 P CA 0.672 63.696 63.100 -0.126 0.000 0.768 299 P CB 0.911 32.548 31.700 -0.105 0.000 0.838 300 G N 2.525 111.285 108.800 -0.066 0.000 2.729 300 G HA2 -0.308 3.596 3.960 -0.092 0.000 0.216 300 G HA3 -0.308 3.596 3.960 -0.092 0.000 0.216 300 G C 1.237 176.114 174.900 -0.038 0.000 1.252 300 G CA 0.542 45.617 45.100 -0.043 0.000 0.751 300 G HN 0.465 nan 8.290 nan 0.000 0.527 301 T N 1.036 115.563 114.554 -0.045 0.000 2.614 301 T HA 0.205 4.500 4.350 -0.092 0.000 0.263 301 T C 1.378 176.061 174.700 -0.028 0.000 1.055 301 T CA 1.704 63.784 62.100 -0.033 0.000 1.162 301 T CB -0.047 68.800 68.868 -0.034 0.000 0.863 301 T HN 0.514 nan 8.240 nan 0.000 0.414 302 M N 1.393 120.968 119.600 -0.042 0.000 2.644 302 M HA 0.435 4.859 4.480 -0.092 0.000 0.316 302 M C -0.603 175.676 176.300 -0.036 0.000 1.200 302 M CA -0.713 54.576 55.300 -0.019 0.000 0.944 302 M CB 1.764 34.373 32.600 0.015 0.000 1.691 302 M HN 0.281 nan 8.290 nan 0.000 0.471 303 S N 2.927 118.626 115.700 -0.001 0.000 2.654 303 S HA 0.738 5.153 4.470 -0.092 0.000 0.283 303 S C -2.658 171.958 174.600 0.027 0.000 1.180 303 S CA -1.237 56.961 58.200 -0.002 0.000 1.021 303 S CB 0.995 64.200 63.200 0.007 0.000 1.018 303 S HN 0.551 nan 8.310 nan 0.000 0.532 304 P HA 0.320 nan 4.420 nan 0.000 0.275 304 P C 0.002 177.347 177.300 0.074 0.000 1.270 304 P CA 0.154 63.288 63.100 0.056 0.000 0.791 304 P CB 0.171 31.886 31.700 0.024 0.000 1.089 305 E N -1.524 118.727 120.200 0.084 0.000 5.150 305 E HA -0.312 3.983 4.350 -0.092 0.000 0.167 305 E C 1.637 178.267 176.600 0.050 0.000 1.196 305 E CA 2.490 58.922 56.400 0.053 0.000 2.189 305 E CB -2.387 27.333 29.700 0.032 0.000 1.820 305 E HN 0.555 nan 8.360 nan 0.000 0.420 306 A N -0.636 122.226 122.820 0.069 0.000 2.016 306 A HA 0.125 4.389 4.320 -0.092 0.000 0.217 306 A C 1.845 179.483 177.584 0.090 0.000 1.162 306 A CA 1.393 53.465 52.037 0.058 0.000 0.662 306 A CB -0.355 18.679 19.000 0.057 0.000 0.812 306 A HN 0.327 nan 8.150 nan 0.000 0.450 307 F N -0.560 119.375 119.950 -0.024 0.000 2.619 307 F HA 0.276 4.753 4.527 -0.085 0.000 0.293 307 F C 1.472 177.249 175.800 -0.040 0.000 1.119 307 F CA 0.535 58.519 58.000 -0.027 0.000 1.445 307 F CB 0.197 39.180 39.000 -0.029 0.000 1.119 307 F HN 0.068 nan 8.300 nan 0.000 0.573 308 L N 0.448 121.721 121.223 0.083 0.000 2.446 308 L HA -0.062 4.223 4.340 -0.092 0.000 0.219 308 L C 2.408 179.228 176.870 -0.084 0.000 1.116 308 L CA 0.581 55.417 54.840 -0.006 0.000 0.844 308 L CB -0.551 41.542 42.059 0.056 0.000 0.970 308 L HN 0.265 nan 8.230 nan 0.000 0.457 309 Q N 0.409 120.167 119.800 -0.070 0.000 2.226 309 Q HA -0.277 4.008 4.340 -0.092 0.000 0.204 309 Q C 1.787 177.712 176.000 -0.126 0.000 0.975 309 Q CA 1.701 57.458 55.803 -0.077 0.000 0.866 309 Q CB -0.402 28.305 28.738 -0.052 0.000 0.915 309 Q HN 0.545 nan 8.270 nan 0.000 0.440 310 E N 0.885 120.974 120.200 -0.186 0.000 2.160 310 E HA -0.199 4.096 4.350 -0.092 0.000 0.195 310 E C 1.662 178.116 176.600 -0.243 0.000 0.991 310 E CA 1.214 57.474 56.400 -0.233 0.000 0.810 310 E CB -0.083 29.409 29.700 -0.348 0.000 0.742 310 E HN 0.528 nan 8.360 nan 0.000 0.466 311 A N 0.260 122.932 122.820 -0.248 0.000 2.044 311 A HA -0.026 4.239 4.320 -0.092 0.000 0.213 311 A C 1.982 179.401 177.584 -0.274 0.000 1.169 311 A CA 0.161 52.028 52.037 -0.284 0.000 0.724 311 A CB 0.015 18.851 19.000 -0.274 0.000 0.840 311 A HN 0.167 nan 8.150 nan 0.000 0.463 312 Q N 0.196 119.888 119.800 -0.181 0.000 2.181 312 Q HA -0.144 4.141 4.340 -0.092 0.000 0.205 312 Q C 2.201 178.136 176.000 -0.109 0.000 0.980 312 Q CA 1.992 57.718 55.803 -0.127 0.000 0.862 312 Q CB -0.747 27.952 28.738 -0.065 0.000 0.905 312 Q HN 0.760 nan 8.270 nan 0.000 0.429 313 V N -3.583 116.261 119.914 -0.115 0.000 2.825 313 V HA 0.032 4.097 4.120 -0.092 0.000 0.246 313 V C 2.002 177.999 176.094 -0.161 0.000 1.068 313 V CA 0.685 62.935 62.300 -0.084 0.000 1.088 313 V CB -0.587 31.210 31.823 -0.044 0.000 0.733 313 V HN 0.097 nan 8.190 nan 0.000 0.468 314 M N 0.099 119.567 119.600 -0.220 0.000 2.700 314 M HA 0.024 4.449 4.480 -0.092 0.000 0.249 314 M C 1.851 177.970 176.300 -0.302 0.000 1.082 314 M CA 1.216 56.367 55.300 -0.248 0.000 1.077 314 M CB -0.300 32.128 32.600 -0.287 0.000 1.477 314 M HN 0.380 nan 8.290 nan 0.000 0.529 315 K N 0.018 120.234 120.400 -0.306 0.000 2.211 315 K HA -0.039 4.226 4.320 -0.092 0.000 0.201 315 K C 1.786 178.411 176.600 0.042 0.000 1.052 315 K CA 0.788 56.915 56.287 -0.266 0.000 0.973 315 K CB 0.280 32.621 32.500 -0.265 0.000 0.766 315 K HN 0.089 nan 8.250 nan 0.000 0.466 316 K N 0.980 121.385 120.400 0.008 0.000 2.029 316 K HA 0.076 4.340 4.320 -0.092 0.000 0.205 316 K C 0.476 177.115 176.600 0.065 0.000 1.042 316 K CA 0.504 56.828 56.287 0.062 0.000 0.949 316 K CB -0.224 32.307 32.500 0.051 0.000 0.740 316 K HN -0.055 nan 8.250 nan 0.000 0.442 317 L N 2.225 123.432 121.223 -0.027 0.000 2.513 317 L HA 0.094 4.379 4.340 -0.092 0.000 0.272 317 L C 0.268 177.216 176.870 0.130 0.000 1.187 317 L CA 0.144 55.041 54.840 0.094 0.000 0.895 317 L CB 0.114 42.144 42.059 -0.048 0.000 1.147 317 L HN 0.207 nan 8.230 nan 0.000 0.483 318 R N 3.737 124.329 120.500 0.153 0.000 2.605 318 R HA 0.342 4.626 4.340 -0.092 0.000 0.291 318 R C -1.550 174.547 176.300 -0.337 0.000 1.226 318 R CA -0.554 55.529 56.100 -0.028 0.000 0.981 318 R CB 0.815 31.152 30.300 0.062 0.000 1.215 318 R HN 0.702 nan 8.270 nan 0.000 0.428 319 H N 2.811 121.598 119.070 -0.472 0.000 2.974 319 H HA 0.060 4.564 4.556 -0.087 0.000 0.366 319 H C -0.137 175.032 175.328 -0.265 0.000 1.155 319 H CA -0.263 55.444 56.048 -0.567 0.000 1.186 319 H CB 2.130 31.294 29.762 -0.997 0.000 1.799 319 H HN 0.817 nan 8.280 nan 0.000 0.541 320 E N 2.175 122.063 120.200 -0.520 0.000 2.510 320 E HA -0.079 4.215 4.350 -0.092 0.000 0.202 320 E C -0.017 176.570 176.600 -0.023 0.000 1.072 320 E CA 0.725 56.993 56.400 -0.221 0.000 0.883 320 E CB 0.255 29.808 29.700 -0.246 0.000 0.818 320 E HN 0.170 nan 8.360 nan 0.000 0.548 321 K N 0.690 121.241 120.400 0.253 0.000 2.478 321 K HA 0.331 4.596 4.320 -0.092 0.000 0.205 321 K C -0.373 176.267 176.600 0.067 0.000 1.033 321 K CA -0.046 56.343 56.287 0.171 0.000 1.091 321 K CB 0.933 33.550 32.500 0.194 0.000 0.844 321 K HN 0.181 nan 8.250 nan 0.000 0.507 322 L N 1.169 122.420 121.223 0.047 0.000 2.385 322 L HA 0.384 4.669 4.340 -0.092 0.000 0.273 322 L C -0.024 176.822 176.870 -0.041 0.000 0.990 322 L CA -1.243 53.591 54.840 -0.010 0.000 0.821 322 L CB 2.392 44.449 42.059 -0.004 0.000 1.279 322 L HN -0.312 nan 8.230 nan 0.000 0.412 323 V N 2.478 122.351 119.914 -0.068 0.000 2.584 323 V HA -0.106 3.959 4.120 -0.092 0.000 0.303 323 V C 0.411 176.431 176.094 -0.123 0.000 1.035 323 V CA 0.254 62.489 62.300 -0.109 0.000 1.172 323 V CB 0.704 32.446 31.823 -0.135 0.000 0.896 323 V HN 0.722 nan 8.190 nan 0.000 0.486 324 Q N 3.950 123.667 119.800 -0.138 0.000 2.267 324 Q HA 0.421 4.706 4.340 -0.092 0.000 0.255 324 Q C -0.755 175.123 176.000 -0.203 0.000 0.923 324 Q CA -0.408 55.332 55.803 -0.105 0.000 0.925 324 Q CB 1.416 30.166 28.738 0.020 0.000 1.195 324 Q HN 0.663 nan 8.270 nan 0.000 0.417 325 L N 5.123 126.279 121.223 -0.112 0.000 2.319 325 L HA 0.179 4.464 4.340 -0.092 0.000 0.280 325 L C -0.615 176.378 176.870 0.205 0.000 1.099 325 L CA 0.517 55.273 54.840 -0.139 0.000 0.828 325 L CB 0.270 42.121 42.059 -0.347 0.000 1.150 325 L HN 0.749 nan 8.230 nan 0.000 0.442 326 Y N 4.279 124.610 120.300 0.053 0.000 2.284 326 Y HA 0.621 5.122 4.550 -0.083 0.000 0.293 326 Y C 1.024 176.994 175.900 0.116 0.000 1.140 326 Y CA 0.100 58.256 58.100 0.093 0.000 1.153 326 Y CB -0.426 37.940 38.460 -0.157 0.000 1.114 326 Y HN 0.706 nan 8.280 nan 0.000 0.521 327 A N -0.720 122.131 122.820 0.052 0.000 2.581 327 A HA 0.733 4.998 4.320 -0.092 0.000 0.290 327 A C -1.369 176.211 177.584 -0.006 0.000 1.119 327 A CA 0.010 52.079 52.037 0.054 0.000 0.670 327 A CB 1.066 19.908 19.000 -0.263 0.000 1.280 327 A HN 0.174 nan 8.150 nan 0.000 0.425 328 V N -3.228 116.723 119.914 0.063 0.000 3.206 328 V HA 0.902 4.967 4.120 -0.092 0.000 0.305 328 V C -1.249 174.898 176.094 0.089 0.000 1.257 328 V CA -0.778 61.555 62.300 0.056 0.000 1.057 328 V CB 1.603 33.452 31.823 0.042 0.000 1.075 328 V HN 1.145 nan 8.190 nan 0.000 0.443 329 V N 1.884 121.871 119.914 0.121 0.000 2.443 329 V HA 0.315 4.380 4.120 -0.092 0.000 0.272 329 V C 1.110 177.284 176.094 0.134 0.000 1.002 329 V CA 0.513 62.892 62.300 0.131 0.000 0.840 329 V CB 0.713 32.639 31.823 0.172 0.000 1.042 329 V HN 1.175 nan 8.190 nan 0.000 0.446 330 S N 1.826 117.588 115.700 0.104 0.000 2.515 330 S HA 0.067 4.482 4.470 -0.092 0.000 0.231 330 S C 0.482 175.126 174.600 0.073 0.000 0.987 330 S CA 0.264 58.518 58.200 0.089 0.000 0.936 330 S CB -0.123 63.123 63.200 0.077 0.000 0.766 330 S HN 0.780 nan 8.310 nan 0.000 0.528 331 E N 2.023 122.266 120.200 0.072 0.000 2.115 331 E HA 0.298 4.593 4.350 -0.092 0.000 0.282 331 E C -0.539 176.091 176.600 0.051 0.000 0.987 331 E CA -0.541 55.891 56.400 0.053 0.000 0.797 331 E CB 0.719 30.448 29.700 0.049 0.000 1.086 331 E HN 0.267 nan 8.360 nan 0.000 0.397 332 E N 4.239 124.451 120.200 0.021 0.000 2.608 332 E HA -0.019 4.276 4.350 -0.092 0.000 0.259 332 E C -2.218 174.390 176.600 0.013 0.000 0.951 332 E CA -0.969 55.425 56.400 -0.011 0.000 0.945 332 E CB 0.265 29.942 29.700 -0.037 0.000 0.916 332 E HN 0.121 nan 8.360 nan 0.000 0.477 333 P HA 0.081 nan 4.420 nan 0.000 0.265 333 P C -0.647 176.653 177.300 0.000 0.000 1.222 333 P CA 0.245 63.326 63.100 -0.031 0.000 0.767 333 P CB 0.273 31.994 31.700 0.036 0.000 0.801 334 I N 3.865 124.349 120.570 -0.143 0.000 2.575 334 I HA 0.142 4.257 4.170 -0.092 0.000 0.285 334 I C -0.088 175.927 176.117 -0.169 0.000 1.085 334 I CA 0.020 61.292 61.300 -0.047 0.000 1.403 334 I CB 0.284 38.264 38.000 -0.033 0.000 1.409 334 I HN 0.332 nan 8.210 nan 0.000 0.557 335 Y N 5.597 125.936 120.300 0.064 0.000 2.421 335 Y HA 0.474 4.969 4.550 -0.093 0.000 0.339 335 Y C -0.333 175.606 175.900 0.065 0.000 0.996 335 Y CA -0.836 57.303 58.100 0.064 0.000 1.046 335 Y CB 1.706 40.162 38.460 -0.007 0.000 1.226 335 Y HN 0.206 nan 8.280 nan 0.000 0.445 336 I N 4.581 125.267 120.570 0.194 0.000 2.378 336 I HA 0.394 4.508 4.170 -0.092 0.000 0.291 336 I C -0.677 175.443 176.117 0.004 0.000 0.992 336 I CA -0.915 60.414 61.300 0.048 0.000 1.154 336 I CB 1.402 39.373 38.000 -0.049 0.000 1.315 336 I HN 0.266 nan 8.210 nan 0.000 0.448 337 V N 5.944 125.816 119.914 -0.071 0.000 2.384 337 V HA 0.602 4.667 4.120 -0.092 0.000 0.287 337 V C 0.390 176.383 176.094 -0.167 0.000 1.020 337 V CA -0.394 61.833 62.300 -0.122 0.000 0.850 337 V CB 1.651 33.311 31.823 -0.271 0.000 0.987 337 V HN 0.938 nan 8.190 nan 0.000 0.436 338 T N 0.588 115.014 114.554 -0.213 0.000 2.864 338 T HA 0.625 4.920 4.350 -0.092 0.000 0.289 338 T C -0.299 174.039 174.700 -0.603 0.000 1.082 338 T CA -0.846 61.010 62.100 -0.407 0.000 1.009 338 T CB 1.916 70.617 68.868 -0.278 0.000 1.234 338 T HN 0.831 nan 8.240 nan 0.000 0.526 339 E N 0.312 119.981 120.200 -0.884 0.000 2.422 339 E HA 0.095 4.389 4.350 -0.092 0.000 0.260 339 E C -1.265 175.267 176.600 -0.113 0.000 1.108 339 E CA -0.738 55.294 56.400 -0.614 0.000 0.943 339 E CB 0.271 29.745 29.700 -0.377 0.000 0.961 339 E HN 0.626 nan 8.360 nan 0.000 0.443 340 Y N 2.866 123.132 120.300 -0.057 0.000 2.326 340 Y HA 0.243 4.743 4.550 -0.083 0.000 0.337 340 Y C -0.703 175.186 175.900 -0.017 0.000 1.023 340 Y CA -1.238 56.854 58.100 -0.014 0.000 1.143 340 Y CB 1.101 39.593 38.460 0.053 0.000 1.183 340 Y HN 0.451 nan 8.280 nan 0.000 0.485 341 M N 6.273 125.522 119.600 -0.585 0.000 2.103 341 M HA 0.145 4.570 4.480 -0.092 0.000 0.350 341 M C 1.207 177.028 176.300 -0.797 0.000 1.100 341 M CA -0.241 54.745 55.300 -0.523 0.000 1.042 341 M CB 0.607 33.026 32.600 -0.301 0.000 1.368 341 M HN 0.842 nan 8.290 nan 0.000 0.404 342 S N 1.792 117.023 115.700 -0.783 0.000 2.440 342 S HA -0.127 4.287 4.470 -0.092 0.000 0.240 342 S C 1.150 175.616 174.600 -0.224 0.000 1.014 342 S CA 1.109 58.995 58.200 -0.524 0.000 0.980 342 S CB -0.058 63.052 63.200 -0.151 0.000 0.775 342 S HN 0.534 nan 8.310 nan 0.000 0.499 343 K N 1.467 121.738 120.400 -0.215 0.000 2.372 343 K HA 0.374 4.639 4.320 -0.092 0.000 0.200 343 K C 1.372 177.943 176.600 -0.049 0.000 1.022 343 K CA 0.490 56.721 56.287 -0.094 0.000 1.125 343 K CB -0.153 32.212 32.500 -0.224 0.000 0.855 343 K HN 0.529 nan 8.250 nan 0.000 0.524 344 G N 1.711 110.448 108.800 -0.105 0.000 2.598 344 G HA2 -0.306 3.599 3.960 -0.092 0.000 0.244 344 G HA3 -0.306 3.599 3.960 -0.092 0.000 0.244 344 G C -0.174 174.699 174.900 -0.045 0.000 1.302 344 G CA -0.050 45.023 45.100 -0.046 0.000 0.903 344 G HN 0.359 nan 8.290 nan 0.000 0.575 345 S N -0.384 115.320 115.700 0.007 0.000 2.580 345 S HA 0.474 4.889 4.470 -0.092 0.000 0.274 345 S C 1.723 176.358 174.600 0.058 0.000 1.329 345 S CA 0.218 58.427 58.200 0.015 0.000 1.036 345 S CB 1.477 64.699 63.200 0.036 0.000 0.919 345 S HN 1.396 nan 8.310 nan 0.000 0.515 346 L N 1.871 123.117 121.223 0.038 0.000 2.043 346 L HA -0.128 4.157 4.340 -0.092 0.000 0.212 346 L C 2.354 179.319 176.870 0.158 0.000 1.075 346 L CA 1.698 56.593 54.840 0.091 0.000 0.752 346 L CB -0.544 41.548 42.059 0.056 0.000 0.891 346 L HN 0.862 nan 8.230 nan 0.000 0.432 347 L N 0.312 121.600 121.223 0.108 0.000 1.990 347 L HA -0.303 3.982 4.340 -0.092 0.000 0.213 347 L C 2.063 179.000 176.870 0.111 0.000 1.072 347 L CA 2.196 57.099 54.840 0.106 0.000 0.755 347 L CB -0.853 41.251 42.059 0.075 0.000 0.889 347 L HN 0.286 nan 8.230 nan 0.000 0.432 348 D N -1.316 119.150 120.400 0.111 0.000 2.178 348 D HA -0.201 4.384 4.640 -0.092 0.000 0.202 348 D C 2.010 178.391 176.300 0.134 0.000 0.974 348 D CA 1.161 55.222 54.000 0.102 0.000 0.841 348 D CB -0.272 40.583 40.800 0.091 0.000 0.953 348 D HN 0.383 nan 8.370 nan 0.000 0.478 349 F N 1.129 121.089 119.950 0.017 0.000 2.113 349 F HA -0.074 4.403 4.527 -0.084 0.000 0.297 349 F C 2.086 177.900 175.800 0.024 0.000 1.103 349 F CA 1.041 59.053 58.000 0.020 0.000 1.248 349 F CB -0.251 38.758 39.000 0.015 0.000 0.999 349 F HN -0.121 nan 8.300 nan 0.000 0.475 350 L N -0.330 120.965 121.223 0.119 0.000 2.141 350 L HA -0.186 4.099 4.340 -0.092 0.000 0.209 350 L C 2.220 179.070 176.870 -0.033 0.000 1.094 350 L CA 1.343 56.198 54.840 0.024 0.000 0.763 350 L CB -0.524 41.588 42.059 0.088 0.000 0.908 350 L HN 0.051 nan 8.230 nan 0.000 0.437 351 K N -0.252 120.143 120.400 -0.008 0.000 2.186 351 K HA 0.067 4.332 4.320 -0.092 0.000 0.202 351 K C 1.339 177.908 176.600 -0.052 0.000 1.052 351 K CA 0.430 56.707 56.287 -0.017 0.000 0.965 351 K CB -0.037 32.473 32.500 0.016 0.000 0.746 351 K HN 0.299 nan 8.250 nan 0.000 0.457 352 G N 0.485 109.242 108.800 -0.072 0.000 2.516 352 G HA2 -0.108 3.797 3.960 -0.092 0.000 0.276 352 G HA3 -0.108 3.797 3.960 -0.092 0.000 0.276 352 G C 0.476 175.295 174.900 -0.134 0.000 1.390 352 G CA -0.276 44.773 45.100 -0.085 0.000 1.050 352 G HN 0.193 nan 8.290 nan 0.000 0.519 353 E N -1.232 118.907 120.200 -0.101 0.000 2.147 353 E HA -0.239 4.056 4.350 -0.092 0.000 0.199 353 E C 2.240 178.773 176.600 -0.112 0.000 1.005 353 E CA 1.441 57.791 56.400 -0.083 0.000 0.810 353 E CB -0.095 29.602 29.700 -0.005 0.000 0.736 353 E HN 0.341 nan 8.360 nan 0.000 0.460 354 M N -0.174 119.299 119.600 -0.211 0.000 2.492 354 M HA 0.059 4.484 4.480 -0.092 0.000 0.262 354 M C 1.758 177.889 176.300 -0.282 0.000 1.090 354 M CA 1.128 56.279 55.300 -0.249 0.000 1.110 354 M CB -0.077 32.070 32.600 -0.755 0.000 1.407 354 M HN 0.183 nan 8.290 nan 0.000 0.470 355 G N 0.678 109.292 108.800 -0.309 0.000 2.440 355 G HA2 -0.284 3.621 3.960 -0.092 0.000 0.218 355 G HA3 -0.284 3.621 3.960 -0.092 0.000 0.218 355 G C 1.457 176.242 174.900 -0.192 0.000 1.154 355 G CA 1.286 46.256 45.100 -0.216 0.000 0.767 355 G HN 0.666 nan 8.290 nan 0.000 0.552 356 K N -0.721 119.486 120.400 -0.322 0.000 2.362 356 K HA -0.016 4.249 4.320 -0.092 0.000 0.200 356 K C 1.718 178.099 176.600 -0.366 0.000 1.046 356 K CA 1.026 57.079 56.287 -0.390 0.000 0.952 356 K CB -0.297 31.871 32.500 -0.553 0.000 0.753 356 K HN 0.414 nan 8.250 nan 0.000 0.466 357 Y N 1.501 121.773 120.300 -0.046 0.000 2.509 357 Y HA 0.267 4.761 4.550 -0.094 0.000 0.270 357 Y C 0.814 176.712 175.900 -0.003 0.000 1.103 357 Y CA -0.570 57.517 58.100 -0.023 0.000 1.278 357 Y CB 0.077 38.521 38.460 -0.027 0.000 1.087 357 Y HN -0.147 nan 8.280 nan 0.000 0.542 358 L N 2.265 123.558 121.223 0.117 0.000 2.455 358 L HA 0.110 4.394 4.340 -0.092 0.000 0.272 358 L C 0.417 177.338 176.870 0.084 0.000 1.174 358 L CA 0.140 55.040 54.840 0.100 0.000 0.869 358 L CB 0.219 42.329 42.059 0.085 0.000 1.130 358 L HN 0.049 nan 8.230 nan 0.000 0.474 359 R N 1.695 122.250 120.500 0.091 0.000 2.943 359 R HA 0.289 4.573 4.340 -0.092 0.000 0.246 359 R C 0.739 177.088 176.300 0.081 0.000 1.201 359 R CA -1.022 55.138 56.100 0.100 0.000 1.056 359 R CB 0.678 31.053 30.300 0.124 0.000 1.243 359 R HN 0.399 nan 8.270 nan 0.000 0.498 360 L N 3.190 124.470 121.223 0.095 0.000 2.043 360 L HA -0.116 4.169 4.340 -0.092 0.000 0.212 360 L C -0.811 176.098 176.870 0.066 0.000 1.075 360 L CA 2.183 57.061 54.840 0.063 0.000 0.752 360 L CB -0.893 41.200 42.059 0.057 0.000 0.891 360 L HN 0.522 nan 8.230 nan 0.000 0.432 361 P HA -0.186 nan 4.420 nan 0.000 0.218 361 P C 1.239 178.555 177.300 0.027 0.000 1.149 361 P CA 1.418 64.412 63.100 -0.176 0.000 0.817 361 P CB 0.093 31.463 31.700 -0.550 0.000 0.785 362 Q N -0.266 119.551 119.800 0.027 0.000 2.096 362 Q HA 0.017 4.302 4.340 -0.092 0.000 0.197 362 Q C 2.455 178.503 176.000 0.079 0.000 0.964 362 Q CA 1.101 56.941 55.803 0.062 0.000 0.838 362 Q CB -0.925 27.861 28.738 0.080 0.000 0.906 362 Q HN 0.224 nan 8.270 nan 0.000 0.444 363 L N -0.659 120.609 121.223 0.075 0.000 2.093 363 L HA -0.135 4.150 4.340 -0.092 0.000 0.208 363 L C 2.101 178.992 176.870 0.036 0.000 1.085 363 L CA 0.616 55.492 54.840 0.060 0.000 0.755 363 L CB -0.415 41.672 42.059 0.047 0.000 0.904 363 L HN 0.089 nan 8.230 nan 0.000 0.435 364 V N 0.167 120.105 119.914 0.040 0.000 2.427 364 V HA -0.287 3.778 4.120 -0.092 0.000 0.248 364 V C 2.191 178.316 176.094 0.052 0.000 1.051 364 V CA 2.068 64.361 62.300 -0.012 0.000 1.048 364 V CB -0.393 31.386 31.823 -0.073 0.000 0.666 364 V HN 0.525 nan 8.190 nan 0.000 0.456 365 D N -0.351 120.106 120.400 0.095 0.000 2.144 365 D HA -0.221 4.364 4.640 -0.092 0.000 0.199 365 D C 2.148 178.492 176.300 0.073 0.000 0.984 365 D CA 1.633 55.686 54.000 0.087 0.000 0.834 365 D CB -0.124 40.724 40.800 0.080 0.000 0.955 365 D HN 0.373 nan 8.370 nan 0.000 0.465 366 M N 0.026 119.667 119.600 0.068 0.000 2.117 366 M HA -0.078 4.347 4.480 -0.092 0.000 0.262 366 M C 2.376 178.732 176.300 0.092 0.000 1.065 366 M CA 1.508 56.846 55.300 0.063 0.000 1.114 366 M CB -0.240 32.395 32.600 0.058 0.000 1.361 366 M HN 0.159 nan 8.290 nan 0.000 0.408 367 A N 0.299 123.178 122.820 0.099 0.000 1.972 367 A HA -0.018 4.247 4.320 -0.092 0.000 0.219 367 A C 2.336 180.099 177.584 0.299 0.000 1.169 367 A CA 1.758 53.913 52.037 0.197 0.000 0.635 367 A CB -0.787 18.274 19.000 0.102 0.000 0.810 367 A HN 0.503 nan 8.150 nan 0.000 0.446 368 A N -0.622 122.299 122.820 0.168 0.000 1.930 368 A HA -0.176 4.089 4.320 -0.092 0.000 0.217 368 A C 2.117 179.764 177.584 0.104 0.000 1.175 368 A CA 1.532 53.647 52.037 0.130 0.000 0.627 368 A CB -0.471 18.581 19.000 0.087 0.000 0.815 368 A HN 0.652 nan 8.150 nan 0.000 0.443 369 Q N -0.476 119.381 119.800 0.095 0.000 2.046 369 Q HA -0.077 4.208 4.340 -0.092 0.000 0.200 369 Q C 2.047 178.083 176.000 0.061 0.000 0.975 369 Q CA 1.497 57.343 55.803 0.070 0.000 0.836 369 Q CB -0.320 28.449 28.738 0.051 0.000 0.896 369 Q HN 0.736 nan 8.270 nan 0.000 0.428 370 I N 0.809 121.443 120.570 0.106 0.000 2.226 370 I HA -0.275 3.840 4.170 -0.092 0.000 0.245 370 I C 2.469 178.588 176.117 0.004 0.000 1.100 370 I CA 0.964 62.327 61.300 0.105 0.000 1.374 370 I CB -0.458 37.700 38.000 0.264 0.000 1.057 370 I HN 0.152 nan 8.210 nan 0.000 0.413 371 A N -0.026 122.807 122.820 0.021 0.000 1.902 371 A HA -0.257 4.008 4.320 -0.092 0.000 0.217 371 A C 2.510 180.018 177.584 -0.127 0.000 1.181 371 A CA 2.259 54.185 52.037 -0.185 0.000 0.623 371 A CB -0.879 18.036 19.000 -0.142 0.000 0.818 371 A HN 0.411 nan 8.150 nan 0.000 0.443 372 S N -0.550 115.123 115.700 -0.046 0.000 2.370 372 S HA -0.067 4.347 4.470 -0.092 0.000 0.226 372 S C 2.056 176.542 174.600 -0.192 0.000 1.033 372 S CA 1.921 60.102 58.200 -0.032 0.000 1.011 372 S CB -0.759 62.480 63.200 0.066 0.000 0.852 372 S HN 0.709 nan 8.310 nan 0.000 0.457 373 G N 1.291 109.961 108.800 -0.217 0.000 2.418 373 G HA2 -0.144 3.761 3.960 -0.092 0.000 0.217 373 G HA3 -0.144 3.761 3.960 -0.092 0.000 0.217 373 G C 1.438 176.132 174.900 -0.344 0.000 1.158 373 G CA 0.990 45.877 45.100 -0.355 0.000 0.771 373 G HN 0.451 nan 8.290 nan 0.000 0.545 374 M N 1.114 120.449 119.600 -0.443 0.000 2.394 374 M HA 0.178 4.603 4.480 -0.092 0.000 0.264 374 M C 2.860 178.845 176.300 -0.525 0.000 1.073 374 M CA 0.731 55.594 55.300 -0.728 0.000 1.111 374 M CB -0.927 30.660 32.600 -1.688 0.000 1.401 374 M HN 0.320 nan 8.290 nan 0.000 0.448 375 A N -0.851 121.809 122.820 -0.267 0.000 1.969 375 A HA -0.197 4.068 4.320 -0.092 0.000 0.218 375 A C 2.099 179.663 177.584 -0.032 0.000 1.169 375 A CA 1.103 53.121 52.037 -0.032 0.000 0.635 375 A CB -0.936 18.084 19.000 0.034 0.000 0.810 375 A HN 0.485 nan 8.150 nan 0.000 0.445 376 Y N 0.711 120.865 120.300 -0.244 0.000 2.145 376 Y HA -0.164 4.322 4.550 -0.107 0.000 0.286 376 Y C 2.256 178.088 175.900 -0.113 0.000 1.145 376 Y CA 1.885 59.866 58.100 -0.197 0.000 1.148 376 Y CB -0.458 37.740 38.460 -0.436 0.000 0.981 376 Y HN 0.049 nan 8.280 nan 0.000 0.507 377 V N 0.862 120.641 119.914 -0.225 0.000 2.392 377 V HA -0.311 3.754 4.120 -0.092 0.000 0.249 377 V C 2.387 178.424 176.094 -0.096 0.000 1.059 377 V CA 2.277 64.453 62.300 -0.207 0.000 1.051 377 V CB -0.731 31.029 31.823 -0.106 0.000 0.658 377 V HN 0.498 nan 8.190 nan 0.000 0.455 378 E N 0.195 120.359 120.200 -0.059 0.000 2.051 378 E HA -0.238 4.057 4.350 -0.092 0.000 0.192 378 E C 2.494 179.100 176.600 0.011 0.000 0.991 378 E CA 1.344 57.771 56.400 0.045 0.000 0.799 378 E CB -0.063 29.717 29.700 0.133 0.000 0.748 378 E HN 0.520 nan 8.360 nan 0.000 0.449 379 R N -0.439 120.039 120.500 -0.038 0.000 2.096 379 R HA -0.076 4.209 4.340 -0.092 0.000 0.235 379 R C 2.132 178.395 176.300 -0.061 0.000 1.127 379 R CA 1.259 57.338 56.100 -0.035 0.000 0.968 379 R CB -0.119 30.168 30.300 -0.022 0.000 0.861 379 R HN 0.310 nan 8.270 nan 0.000 0.440 380 M N 0.463 119.977 119.600 -0.144 0.000 2.595 380 M HA 0.027 4.452 4.480 -0.092 0.000 0.248 380 M C -0.016 176.366 176.300 0.136 0.000 1.119 380 M CA 0.514 55.790 55.300 -0.040 0.000 1.079 380 M CB -0.596 31.878 32.600 -0.209 0.000 1.472 380 M HN 0.169 nan 8.290 nan 0.000 0.501 381 N N 0.024 118.767 118.700 0.071 0.000 2.815 381 N HA -0.198 4.487 4.740 -0.092 0.000 0.248 381 N C -1.236 174.243 175.510 -0.051 0.000 1.110 381 N CA 0.567 53.623 53.050 0.009 0.000 0.699 381 N CB -1.563 36.891 38.487 -0.055 0.000 1.040 381 N HN 0.336 nan 8.380 nan 0.000 0.555 382 Y N -0.699 119.572 120.300 -0.050 0.000 2.534 382 Y HA 0.659 5.156 4.550 -0.089 0.000 0.329 382 Y C 0.806 176.717 175.900 0.018 0.000 1.154 382 Y CA -0.671 57.412 58.100 -0.028 0.000 1.192 382 Y CB 1.408 39.835 38.460 -0.055 0.000 1.275 382 Y HN -0.167 nan 8.280 nan 0.000 0.491 383 V N 0.776 120.804 119.914 0.191 0.000 2.604 383 V HA 0.166 4.231 4.120 -0.092 0.000 0.305 383 V C 0.016 176.223 176.094 0.188 0.000 1.043 383 V CA -0.674 61.738 62.300 0.187 0.000 0.888 383 V CB 1.590 33.508 31.823 0.159 0.000 0.995 383 V HN 0.954 nan 8.190 nan 0.000 0.429 384 H N 3.283 122.430 119.070 0.128 0.000 2.370 384 H HA 0.163 4.740 4.556 0.034 0.000 0.304 384 H C 1.600 176.986 175.328 0.096 0.000 1.055 384 H CA 1.715 57.819 56.048 0.094 0.000 1.373 384 H CB 0.210 30.019 29.762 0.080 0.000 1.423 384 H HN 0.673 nan 8.280 nan 0.000 0.533 385 R N -1.456 119.236 120.500 0.320 0.000 3.785 385 R HA -0.178 4.106 4.340 -0.092 0.000 0.476 385 R C -0.588 175.900 176.300 0.313 0.000 0.905 385 R CA 1.235 57.498 56.100 0.273 0.000 1.412 385 R CB -1.520 28.736 30.300 -0.073 0.000 2.077 385 R HN 0.417 nan 8.270 nan 0.000 0.504 386 D N -0.120 120.565 120.400 0.474 0.000 3.118 386 D HA 0.124 4.709 4.640 -0.092 0.000 0.352 386 D C -1.185 175.324 176.300 0.347 0.000 1.498 386 D CA -0.397 53.824 54.000 0.368 0.000 0.759 386 D CB 0.352 41.276 40.800 0.207 0.000 1.251 386 D HN 0.032 nan 8.370 nan 0.000 0.504 387 L N 2.576 123.944 121.223 0.242 0.000 2.418 387 L HA 0.413 4.698 4.340 -0.092 0.000 0.274 387 L C 0.033 176.968 176.870 0.107 0.000 1.135 387 L CA 0.757 55.585 54.840 -0.021 0.000 0.870 387 L CB -0.145 41.938 42.059 0.041 0.000 1.154 387 L HN 0.272 nan 8.230 nan 0.000 0.462 388 R N 3.597 124.100 120.500 0.006 0.000 2.709 388 R HA 0.572 4.857 4.340 -0.092 0.000 0.270 388 R C 0.091 176.376 176.300 -0.025 0.000 1.038 388 R CA -0.350 55.716 56.100 -0.055 0.000 0.872 388 R CB 0.328 30.260 30.300 -0.613 0.000 1.259 388 R HN 0.390 nan 8.270 nan 0.000 0.473 389 A N 1.171 124.022 122.820 0.052 0.000 1.986 389 A HA -0.160 4.104 4.320 -0.092 0.000 0.220 389 A C 2.078 179.671 177.584 0.015 0.000 1.171 389 A CA 2.299 54.372 52.037 0.060 0.000 0.640 389 A CB -0.822 18.251 19.000 0.122 0.000 0.811 389 A HN 0.864 nan 8.150 nan 0.000 0.451 390 A N -0.718 122.076 122.820 -0.044 0.000 2.172 390 A HA -0.053 4.211 4.320 -0.092 0.000 0.216 390 A C 1.289 178.890 177.584 0.029 0.000 1.154 390 A CA 1.268 53.292 52.037 -0.022 0.000 0.701 390 A CB -0.277 18.671 19.000 -0.086 0.000 0.789 390 A HN 0.490 nan 8.150 nan 0.000 0.465 391 N N -0.094 118.618 118.700 0.019 0.000 2.275 391 N HA 0.245 4.930 4.740 -0.092 0.000 0.236 391 N C -0.774 174.743 175.510 0.011 0.000 1.154 391 N CA 0.103 53.190 53.050 0.062 0.000 0.866 391 N CB 0.731 39.298 38.487 0.134 0.000 1.093 391 N HN 0.236 nan 8.380 nan 0.000 0.515 392 I N 1.256 121.823 120.570 -0.005 0.000 2.509 392 I HA 0.410 4.525 4.170 -0.092 0.000 0.293 392 I C 0.004 176.096 176.117 -0.042 0.000 1.020 392 I CA -0.558 60.728 61.300 -0.023 0.000 1.088 392 I CB 2.066 40.063 38.000 -0.005 0.000 1.267 392 I HN -0.224 nan 8.210 nan 0.000 0.430 393 L N 5.351 126.530 121.223 -0.073 0.000 2.334 393 L HA 0.665 4.950 4.340 -0.092 0.000 0.273 393 L C -0.550 176.227 176.870 -0.155 0.000 1.013 393 L CA -1.027 53.745 54.840 -0.112 0.000 0.816 393 L CB 2.328 44.310 42.059 -0.128 0.000 1.278 393 L HN 0.198 nan 8.230 nan 0.000 0.431 394 V N 1.240 121.019 119.914 -0.224 0.000 2.495 394 V HA 0.693 4.758 4.120 -0.092 0.000 0.298 394 V C 0.483 176.389 176.094 -0.314 0.000 1.031 394 V CA -0.360 61.740 62.300 -0.333 0.000 0.871 394 V CB 1.370 32.813 31.823 -0.634 0.000 0.988 394 V HN 0.935 nan 8.190 nan 0.000 0.432 395 G N 2.675 111.322 108.800 -0.255 0.000 2.990 395 G HA2 0.516 4.421 3.960 -0.092 0.000 0.208 395 G HA3 0.516 4.421 3.960 -0.092 0.000 0.208 395 G C -0.493 174.309 174.900 -0.163 0.000 1.334 395 G CA -0.516 44.462 45.100 -0.203 0.000 1.024 395 G HN 0.539 nan 8.290 nan 0.000 0.574 396 E N 0.647 120.791 120.200 -0.092 0.000 2.383 396 E HA 0.068 4.363 4.350 -0.092 0.000 0.264 396 E C 0.076 176.651 176.600 -0.040 0.000 1.050 396 E CA -0.055 56.317 56.400 -0.046 0.000 0.896 396 E CB 0.806 30.500 29.700 -0.011 0.000 0.982 396 E HN 0.534 nan 8.360 nan 0.000 0.424 397 N N 1.832 120.523 118.700 -0.015 0.000 2.738 397 N HA -0.260 4.425 4.740 -0.092 0.000 0.249 397 N C -0.429 175.071 175.510 -0.016 0.000 1.047 397 N CA 0.670 53.718 53.050 -0.003 0.000 0.707 397 N CB -1.487 37.000 38.487 -0.001 0.000 0.937 397 N HN 0.682 nan 8.380 nan 0.000 0.545 398 L N -2.847 118.352 121.223 -0.041 0.000 3.781 398 L HA -0.287 3.997 4.340 -0.092 0.000 0.426 398 L C -0.237 176.584 176.870 -0.081 0.000 1.197 398 L CA 0.537 55.334 54.840 -0.071 0.000 0.907 398 L CB -1.795 40.278 42.059 0.022 0.000 1.812 398 L HN 0.159 nan 8.230 nan 0.000 0.956 399 V N -0.333 119.522 119.914 -0.099 0.000 2.530 399 V HA 0.183 4.248 4.120 -0.092 0.000 0.282 399 V C 0.713 176.743 176.094 -0.106 0.000 1.048 399 V CA -0.196 62.058 62.300 -0.076 0.000 0.997 399 V CB 1.443 33.228 31.823 -0.063 0.000 0.987 399 V HN 0.398 nan 8.190 nan 0.000 0.477 400 C N 5.709 124.969 119.300 -0.067 0.000 2.417 400 C HA 0.658 5.063 4.460 -0.092 0.000 0.324 400 C C 0.086 175.051 174.990 -0.042 0.000 1.240 400 C CA -1.181 57.797 59.018 -0.067 0.000 1.632 400 C CB 0.878 28.597 27.740 -0.035 0.000 2.241 400 C HN 0.866 nan 8.230 nan 0.000 0.499 401 K N 1.776 122.142 120.400 -0.056 0.000 2.422 401 K HA 0.616 4.880 4.320 -0.092 0.000 0.251 401 K C -1.116 175.456 176.600 -0.047 0.000 0.933 401 K CA -0.605 55.656 56.287 -0.043 0.000 0.798 401 K CB 2.216 34.683 32.500 -0.055 0.000 1.238 401 K HN 0.403 nan 8.250 nan 0.000 0.428 402 V N 1.860 121.749 119.914 -0.042 0.000 2.811 402 V HA 0.525 4.590 4.120 -0.092 0.000 0.302 402 V C 0.162 176.248 176.094 -0.014 0.000 1.063 402 V CA 0.203 62.476 62.300 -0.045 0.000 1.088 402 V CB 1.046 32.826 31.823 -0.071 0.000 0.982 402 V HN 1.006 nan 8.190 nan 0.000 0.485 403 A N 3.440 126.278 122.820 0.030 0.000 2.536 403 A HA 0.860 5.125 4.320 -0.092 0.000 0.293 403 A C -1.107 176.549 177.584 0.120 0.000 1.119 403 A CA -0.067 51.982 52.037 0.019 0.000 0.654 403 A CB 1.841 20.791 19.000 -0.083 0.000 1.291 403 A HN 0.868 nan 8.150 nan 0.000 0.439 404 D N -2.656 117.727 120.400 -0.028 0.000 3.805 404 D HA 0.247 4.832 4.640 -0.092 0.000 0.358 404 D C -0.932 175.243 176.300 -0.208 0.000 1.539 404 D CA -0.090 53.929 54.000 0.032 0.000 0.948 404 D CB 0.002 40.825 40.800 0.038 0.000 1.486 404 D HN 0.357 nan 8.370 nan 0.000 0.594 405 F N -0.275 119.607 119.950 -0.113 0.000 2.706 405 F HA 0.524 4.987 4.527 -0.106 0.000 0.313 405 F C 1.294 176.989 175.800 -0.175 0.000 1.096 405 F CA 0.548 58.468 58.000 -0.133 0.000 1.219 405 F CB 1.535 40.479 39.000 -0.093 0.000 1.051 405 F HN 0.787 nan 8.300 nan 0.000 0.568 406 G N 0.852 109.626 108.800 -0.043 0.000 2.441 406 G HA2 -0.089 3.816 3.960 -0.092 0.000 0.139 406 G HA3 -0.089 3.816 3.960 -0.092 0.000 0.139 406 G C -0.180 174.659 174.900 -0.102 0.000 1.067 406 G CA -0.479 44.559 45.100 -0.104 0.000 0.766 406 G HN 0.145 nan 8.290 nan 0.000 0.484 407 L N 0.676 121.813 121.223 -0.143 0.000 2.959 407 L HA 0.629 4.914 4.340 -0.092 0.000 0.259 407 L C 1.626 178.400 176.870 -0.159 0.000 1.185 407 L CA 0.378 55.126 54.840 -0.153 0.000 0.998 407 L CB 0.626 42.589 42.059 -0.161 0.000 1.337 407 L HN 0.615 nan 8.230 nan 0.000 0.555 408 A N 0.682 123.413 122.820 -0.148 0.000 2.491 408 A HA 0.510 4.775 4.320 -0.092 0.000 0.261 408 A C 0.227 177.831 177.584 0.034 0.000 1.101 408 A CA 0.181 52.187 52.037 -0.052 0.000 0.772 408 A CB -0.101 18.873 19.000 -0.044 0.000 1.043 408 A HN 0.228 nan 8.150 nan 0.000 0.501 409 R N 2.191 122.719 120.500 0.047 0.000 2.575 409 R HA 0.560 4.845 4.340 -0.092 0.000 0.293 409 R C -0.715 175.511 176.300 -0.123 0.000 0.983 409 R CA -0.673 55.415 56.100 -0.020 0.000 0.887 409 R CB 0.998 31.261 30.300 -0.062 0.000 1.184 409 R HN 0.719 nan 8.270 nan 0.000 0.445 425 P HA 0.322 nan 4.420 nan 0.000 0.220 425 P C 1.255 178.744 177.300 0.315 0.000 1.793 425 P CA 0.173 63.421 63.100 0.246 0.000 0.917 425 P CB -0.141 31.652 31.700 0.156 0.000 1.755 426 I N 0.078 120.765 120.570 0.195 0.000 2.335 426 I HA -0.264 3.851 4.170 -0.092 0.000 0.251 426 I C 2.061 178.250 176.117 0.120 0.000 1.129 426 I CA 1.404 62.765 61.300 0.102 0.000 1.402 426 I CB -0.493 37.514 38.000 0.010 0.000 1.069 426 I HN 0.077 nan 8.210 nan 0.000 0.424 427 K N -0.257 120.267 120.400 0.206 0.000 2.283 427 K HA -0.119 4.146 4.320 -0.092 0.000 0.202 427 K C 1.593 178.247 176.600 0.090 0.000 1.048 427 K CA 1.009 57.352 56.287 0.094 0.000 0.948 427 K CB 0.005 32.461 32.500 -0.073 0.000 0.742 427 K HN 0.464 nan 8.250 nan 0.000 0.458 428 W N 1.024 122.461 121.300 0.228 0.000 3.103 428 W HA 0.121 4.729 4.660 -0.085 0.000 0.325 428 W C -0.068 176.628 176.519 0.295 0.000 1.170 428 W CA -0.048 57.467 57.345 0.283 0.000 1.712 428 W CB 0.600 30.191 29.460 0.219 0.000 1.068 428 W HN -0.204 nan 8.180 nan 0.000 0.592 429 T N 1.638 116.385 114.554 0.321 0.000 2.767 429 T HA 0.495 4.789 4.350 -0.092 0.000 0.288 429 T C 0.404 174.871 174.700 -0.388 0.000 0.963 429 T CA -0.313 61.823 62.100 0.059 0.000 1.019 429 T CB 1.867 70.763 68.868 0.047 0.000 0.923 429 T HN -0.015 nan 8.240 nan 0.000 0.468 430 A N 5.598 128.001 122.820 -0.695 0.000 2.520 430 A HA 0.296 4.561 4.320 -0.092 0.000 0.235 430 A C -1.087 175.930 177.584 -0.945 0.000 1.065 430 A CA -0.989 50.187 52.037 -1.435 0.000 0.764 430 A CB -0.192 18.346 19.000 -0.770 0.000 1.002 430 A HN 0.530 nan 8.150 nan 0.000 0.502 431 P HA -0.255 nan 4.420 nan 0.000 0.214 431 P C 1.469 178.492 177.300 -0.462 0.000 1.169 431 P CA 1.784 64.537 63.100 -0.578 0.000 0.908 431 P CB 0.011 31.436 31.700 -0.458 0.000 0.791 432 E N 0.070 120.049 120.200 -0.367 0.000 2.267 432 E HA -0.187 4.107 4.350 -0.092 0.000 0.197 432 E C 1.660 178.075 176.600 -0.309 0.000 0.998 432 E CA 1.889 58.160 56.400 -0.216 0.000 0.830 432 E CB -0.929 28.716 29.700 -0.090 0.000 0.751 432 E HN 0.214 nan 8.360 nan 0.000 0.491 433 A N 1.312 123.823 122.820 -0.515 0.000 1.943 433 A HA 0.410 4.675 4.320 -0.092 0.000 0.213 433 A C 2.405 179.635 177.584 -0.590 0.000 1.181 433 A CA 1.079 52.609 52.037 -0.844 0.000 0.653 433 A CB -0.316 17.789 19.000 -1.491 0.000 0.833 433 A HN 0.364 nan 8.150 nan 0.000 0.451 434 A N -0.539 122.017 122.820 -0.440 0.000 2.014 434 A HA 0.200 4.465 4.320 -0.092 0.000 0.218 434 A C 2.041 179.463 177.584 -0.270 0.000 1.163 434 A CA 1.109 52.995 52.037 -0.252 0.000 0.652 434 A CB -0.337 18.524 19.000 -0.232 0.000 0.808 434 A HN 0.435 nan 8.150 nan 0.000 0.449 435 L N -2.798 118.153 121.223 -0.453 0.000 2.189 435 L HA 0.053 4.337 4.340 -0.092 0.000 0.199 435 L C 1.327 177.813 176.870 -0.641 0.000 1.074 435 L CA 0.790 55.216 54.840 -0.690 0.000 0.783 435 L CB -0.097 41.233 42.059 -1.216 0.000 0.955 435 L HN 0.471 nan 8.230 nan 0.000 0.460 436 Y N -0.480 119.776 120.300 -0.073 0.000 2.584 436 Y HA 0.417 4.912 4.550 -0.091 0.000 0.254 436 Y C 1.470 177.369 175.900 -0.002 0.000 1.177 436 Y CA -0.420 57.658 58.100 -0.037 0.000 1.216 436 Y CB -0.102 38.331 38.460 -0.046 0.000 1.172 436 Y HN 0.195 nan 8.280 nan 0.000 0.529 437 G N 1.539 110.388 108.800 0.082 0.000 2.225 437 G HA2 -0.381 3.524 3.960 -0.092 0.000 0.267 437 G HA3 -0.381 3.524 3.960 -0.092 0.000 0.267 437 G C 0.521 175.563 174.900 0.237 0.000 1.024 437 G CA 0.200 45.437 45.100 0.229 0.000 0.784 437 G HN 0.429 nan 8.290 nan 0.000 0.507 438 R N -0.035 120.485 120.500 0.033 0.000 2.608 438 R HA 0.467 4.751 4.340 -0.092 0.000 0.277 438 R C -0.589 175.670 176.300 -0.067 0.000 1.341 438 R CA -0.553 55.569 56.100 0.037 0.000 1.199 438 R CB -0.399 29.915 30.300 0.023 0.000 1.156 438 R HN 0.085 nan 8.270 nan 0.000 0.558 439 F N 2.210 122.179 119.950 0.031 0.000 2.405 439 F HA 0.267 4.733 4.527 -0.101 0.000 0.355 439 F C 0.889 176.721 175.800 0.054 0.000 1.121 439 F CA 0.016 58.043 58.000 0.044 0.000 1.112 439 F CB 1.766 40.793 39.000 0.044 0.000 1.126 439 F HN 0.352 nan 8.300 nan 0.000 0.481 440 T N -0.134 114.540 114.554 0.200 0.000 2.804 440 T HA 0.334 4.629 4.350 -0.092 0.000 0.290 440 T C 0.534 175.351 174.700 0.196 0.000 1.099 440 T CA -0.690 61.507 62.100 0.161 0.000 1.011 440 T CB 1.102 70.031 68.868 0.102 0.000 1.291 440 T HN 0.361 nan 8.240 nan 0.000 0.523 441 I N 0.594 121.272 120.570 0.180 0.000 2.567 441 I HA 0.021 4.135 4.170 -0.092 0.000 0.257 441 I C 1.780 178.046 176.117 0.248 0.000 1.184 441 I CA 1.449 62.895 61.300 0.245 0.000 1.451 441 I CB -0.463 37.667 38.000 0.216 0.000 1.089 441 I HN 0.474 nan 8.210 nan 0.000 0.441 442 K N -0.014 120.481 120.400 0.159 0.000 2.296 442 K HA 0.124 4.389 4.320 -0.092 0.000 0.200 442 K C 2.139 178.848 176.600 0.181 0.000 1.048 442 K CA 0.915 57.275 56.287 0.122 0.000 0.966 442 K CB -0.314 32.233 32.500 0.079 0.000 0.754 442 K HN 0.307 nan 8.250 nan 0.000 0.466 443 S N 1.716 117.523 115.700 0.178 0.000 2.387 443 S HA -0.099 4.316 4.470 -0.092 0.000 0.226 443 S C 1.279 176.072 174.600 0.322 0.000 1.026 443 S CA 1.173 59.471 58.200 0.164 0.000 0.972 443 S CB -0.096 63.145 63.200 0.068 0.000 0.814 443 S HN 0.268 nan 8.310 nan 0.000 0.477 444 D N 1.269 121.894 120.400 0.374 0.000 2.144 444 D HA -0.030 4.555 4.640 -0.092 0.000 0.200 444 D C 2.002 178.644 176.300 0.569 0.000 0.978 444 D CA 0.608 54.900 54.000 0.488 0.000 0.833 444 D CB -0.463 40.641 40.800 0.506 0.000 0.961 444 D HN 0.174 nan 8.370 nan 0.000 0.470 445 V N 1.016 121.141 119.914 0.352 0.000 2.392 445 V HA -0.205 3.860 4.120 -0.092 0.000 0.249 445 V C 2.143 178.399 176.094 0.270 0.000 1.059 445 V CA 1.223 63.540 62.300 0.029 0.000 1.051 445 V CB -0.417 31.254 31.823 -0.252 0.000 0.658 445 V HN 0.399 nan 8.190 nan 0.000 0.455 446 W N 1.014 122.430 121.300 0.194 0.000 2.355 446 W HA -0.185 4.413 4.660 -0.103 0.000 0.309 446 W C 2.483 179.235 176.519 0.388 0.000 1.206 446 W CA 2.012 59.536 57.345 0.298 0.000 1.284 446 W CB -0.528 29.071 29.460 0.232 0.000 1.145 446 W HN 0.330 nan 8.180 nan 0.000 0.502 447 S N 0.744 116.869 115.700 0.708 0.000 2.382 447 S HA -0.225 4.190 4.470 -0.092 0.000 0.228 447 S C 1.560 176.464 174.600 0.507 0.000 1.027 447 S CA 1.523 60.102 58.200 0.632 0.000 0.991 447 S CB -1.050 62.489 63.200 0.564 0.000 0.823 447 S HN 0.297 nan 8.310 nan 0.000 0.469 448 F N 2.627 122.780 119.950 0.338 0.000 2.202 448 F HA -0.037 4.399 4.527 -0.151 0.000 0.301 448 F C 2.206 178.077 175.800 0.118 0.000 1.082 448 F CA 1.090 59.239 58.000 0.249 0.000 1.313 448 F CB -0.862 38.316 39.000 0.297 0.000 1.024 448 F HN 0.220 nan 8.300 nan 0.000 0.495 449 G N 0.693 109.549 108.800 0.093 0.000 2.402 449 G HA2 -0.199 3.705 3.960 -0.092 0.000 0.216 449 G HA3 -0.199 3.705 3.960 -0.092 0.000 0.216 449 G C 1.636 176.611 174.900 0.125 0.000 1.162 449 G CA 0.973 45.955 45.100 -0.197 0.000 0.777 449 G HN 0.332 nan 8.290 nan 0.000 0.539 450 I N 0.702 121.478 120.570 0.343 0.000 2.315 450 I HA -0.045 4.070 4.170 -0.092 0.000 0.248 450 I C 2.578 178.747 176.117 0.088 0.000 1.117 450 I CA 0.630 62.030 61.300 0.167 0.000 1.404 450 I CB -1.048 36.951 38.000 -0.002 0.000 1.071 450 I HN 0.171 nan 8.210 nan 0.000 0.419 451 L N 1.117 122.413 121.223 0.122 0.000 2.083 451 L HA -0.133 4.152 4.340 -0.092 0.000 0.209 451 L C 2.283 179.080 176.870 -0.122 0.000 1.083 451 L CA 1.696 56.573 54.840 0.061 0.000 0.752 451 L CB -0.744 41.317 42.059 0.004 0.000 0.899 451 L HN 0.112 nan 8.230 nan 0.000 0.433 452 L N -0.586 120.466 121.223 -0.286 0.000 2.131 452 L HA -0.186 4.098 4.340 -0.092 0.000 0.210 452 L C 2.552 179.348 176.870 -0.124 0.000 1.092 452 L CA 1.693 56.359 54.840 -0.290 0.000 0.759 452 L CB -1.122 40.704 42.059 -0.389 0.000 0.903 452 L HN 0.555 nan 8.230 nan 0.000 0.435 453 T N -3.438 111.085 114.554 -0.051 0.000 2.904 453 T HA -0.155 4.140 4.350 -0.092 0.000 0.267 453 T C 1.582 176.276 174.700 -0.010 0.000 1.059 453 T CA 1.014 63.106 62.100 -0.013 0.000 1.137 453 T CB -0.179 68.688 68.868 -0.001 0.000 0.879 453 T HN 0.357 nan 8.240 nan 0.000 0.467 454 E N 0.924 121.135 120.200 0.019 0.000 2.077 454 E HA 0.003 4.297 4.350 -0.092 0.000 0.193 454 E C 2.228 178.855 176.600 0.046 0.000 0.989 454 E CA 1.072 57.515 56.400 0.071 0.000 0.800 454 E CB -0.312 29.490 29.700 0.171 0.000 0.746 454 E HN 0.476 nan 8.360 nan 0.000 0.452 455 L N 0.651 121.883 121.223 0.014 0.000 2.083 455 L HA -0.144 4.140 4.340 -0.092 0.000 0.209 455 L C 2.720 179.596 176.870 0.010 0.000 1.083 455 L CA 1.581 56.427 54.840 0.011 0.000 0.752 455 L CB -0.514 41.528 42.059 -0.028 0.000 0.899 455 L HN 0.301 nan 8.230 nan 0.000 0.433 456 T N -5.461 109.089 114.554 -0.006 0.000 3.113 456 T HA -0.040 4.255 4.350 -0.092 0.000 0.256 456 T C 1.326 176.033 174.700 0.010 0.000 1.131 456 T CA 0.851 62.953 62.100 0.003 0.000 1.074 456 T CB -0.318 68.546 68.868 -0.005 0.000 0.944 456 T HN 0.383 nan 8.240 nan 0.000 0.516 457 T N -1.070 113.490 114.554 0.010 0.000 3.129 457 T HA 0.328 4.623 4.350 -0.092 0.000 0.267 457 T C 0.193 174.901 174.700 0.013 0.000 1.018 457 T CA -0.699 61.406 62.100 0.008 0.000 0.903 457 T CB -0.161 68.708 68.868 0.001 0.000 1.067 457 T HN 0.124 nan 8.240 nan 0.000 0.549 458 K N 1.112 121.524 120.400 0.019 0.000 3.162 458 K HA -0.161 4.104 4.320 -0.092 0.000 0.268 458 K C 1.115 177.735 176.600 0.033 0.000 1.062 458 K CA 0.741 57.039 56.287 0.018 0.000 0.769 458 K CB -2.390 30.105 32.500 -0.008 0.000 1.274 458 K HN 1.246 nan 8.250 nan 0.000 0.478 459 G N -0.062 108.773 108.800 0.058 0.000 2.143 459 G HA2 -0.340 3.565 3.960 -0.092 0.000 0.248 459 G HA3 -0.340 3.565 3.960 -0.092 0.000 0.248 459 G C 0.050 175.006 174.900 0.093 0.000 0.991 459 G CA 0.353 45.506 45.100 0.088 0.000 0.689 459 G HN 0.264 nan 8.290 nan 0.000 0.522 460 R N -0.039 120.498 120.500 0.062 0.000 2.543 460 R HA 0.374 4.659 4.340 -0.092 0.000 0.277 460 R C 0.973 177.317 176.300 0.074 0.000 1.074 460 R CA -0.563 55.570 56.100 0.055 0.000 1.076 460 R CB 0.540 30.853 30.300 0.022 0.000 0.993 460 R HN 0.187 nan 8.270 nan 0.000 0.459 461 V N 6.406 126.377 119.914 0.094 0.000 2.617 461 V HA 0.000 4.065 4.120 -0.092 0.000 0.304 461 V C -1.339 174.733 176.094 -0.035 0.000 1.040 461 V CA -0.557 61.809 62.300 0.108 0.000 1.149 461 V CB 0.310 32.214 31.823 0.134 0.000 0.914 461 V HN 0.678 nan 8.190 nan 0.000 0.487 462 P HA 0.131 nan 4.420 nan 0.000 0.274 462 P C -0.687 176.502 177.300 -0.186 0.000 1.246 462 P CA -0.222 62.674 63.100 -0.340 0.000 0.795 462 P CB 0.180 31.497 31.700 -0.638 0.000 1.006 463 Y N -2.800 117.423 120.300 -0.129 0.000 3.125 463 Y HA -0.149 4.345 4.550 -0.094 0.000 0.200 463 Y C -1.505 174.363 175.900 -0.053 0.000 1.373 463 Y CA -0.102 57.957 58.100 -0.068 0.000 1.180 463 Y CB -2.900 35.503 38.460 -0.095 0.000 1.381 463 Y HN 0.391 nan 8.280 nan 0.000 0.501 464 P HA 0.154 nan 4.420 nan 0.000 0.262 464 P C 1.178 178.499 177.300 0.035 0.000 1.182 464 P CA 1.756 64.877 63.100 0.035 0.000 0.761 464 P CB 1.116 32.825 31.700 0.015 0.000 0.795 465 G N 2.148 110.963 108.800 0.025 0.000 2.148 465 G HA2 -0.261 3.644 3.960 -0.092 0.000 0.254 465 G HA3 -0.261 3.644 3.960 -0.092 0.000 0.254 465 G C 0.016 174.914 174.900 -0.004 0.000 0.981 465 G CA 0.065 45.170 45.100 0.009 0.000 0.670 465 G HN 0.523 nan 8.290 nan 0.000 0.528 466 M N 0.593 120.197 119.600 0.005 0.000 2.321 466 M HA 0.551 4.976 4.480 -0.092 0.000 0.315 466 M C 0.737 177.021 176.300 -0.027 0.000 1.052 466 M CA -0.981 54.301 55.300 -0.029 0.000 0.936 466 M CB 2.512 35.085 32.600 -0.045 0.000 1.639 466 M HN 0.337 nan 8.290 nan 0.000 0.433 467 V N 0.576 120.463 119.914 -0.045 0.000 3.170 467 V HA 0.396 4.461 4.120 -0.092 0.000 0.309 467 V C 0.931 176.986 176.094 -0.064 0.000 1.071 467 V CA -0.629 61.649 62.300 -0.035 0.000 1.063 467 V CB 0.514 32.317 31.823 -0.032 0.000 1.123 467 V HN 0.860 nan 8.190 nan 0.000 0.464 468 N N 0.820 119.493 118.700 -0.046 0.000 2.069 468 N HA -0.190 4.495 4.740 -0.092 0.000 0.191 468 N C 1.777 177.228 175.510 -0.098 0.000 1.031 468 N CA 2.207 55.217 53.050 -0.067 0.000 0.852 468 N CB -0.773 37.696 38.487 -0.030 0.000 1.018 468 N HN 0.802 nan 8.380 nan 0.000 0.423 469 R N 1.293 121.746 120.500 -0.079 0.000 2.120 469 R HA -0.082 4.203 4.340 -0.092 0.000 0.234 469 R C 1.589 177.825 176.300 -0.107 0.000 1.123 469 R CA 1.289 57.339 56.100 -0.084 0.000 0.975 469 R CB 0.077 30.340 30.300 -0.062 0.000 0.866 469 R HN 0.374 nan 8.270 nan 0.000 0.446 470 E N -0.489 119.639 120.200 -0.120 0.000 2.072 470 E HA -0.115 4.180 4.350 -0.092 0.000 0.190 470 E C 1.990 178.466 176.600 -0.206 0.000 0.982 470 E CA 1.230 57.542 56.400 -0.147 0.000 0.803 470 E CB 0.129 29.743 29.700 -0.144 0.000 0.755 470 E HN 0.130 nan 8.360 nan 0.000 0.453 471 V N 1.755 121.514 119.914 -0.258 0.000 2.287 471 V HA -0.279 3.786 4.120 -0.092 0.000 0.248 471 V C 2.336 178.248 176.094 -0.304 0.000 1.053 471 V CA 1.537 63.589 62.300 -0.413 0.000 1.027 471 V CB -0.499 31.018 31.823 -0.511 0.000 0.646 471 V HN 0.251 nan 8.190 nan 0.000 0.447 472 L N -0.246 120.848 121.223 -0.215 0.000 1.994 472 L HA -0.192 4.093 4.340 -0.092 0.000 0.208 472 L C 2.522 179.311 176.870 -0.134 0.000 1.071 472 L CA 1.871 56.608 54.840 -0.172 0.000 0.745 472 L CB -0.823 41.149 42.059 -0.145 0.000 0.892 472 L HN 0.357 nan 8.230 nan 0.000 0.431 473 D N -0.602 119.728 120.400 -0.117 0.000 2.092 473 D HA -0.196 4.389 4.640 -0.092 0.000 0.193 473 D C 2.309 178.567 176.300 -0.071 0.000 0.994 473 D CA 1.095 55.044 54.000 -0.085 0.000 0.828 473 D CB -0.268 40.483 40.800 -0.080 0.000 0.963 473 D HN 0.297 nan 8.370 nan 0.000 0.450 474 Q N 0.573 120.314 119.800 -0.100 0.000 2.030 474 Q HA -0.103 4.181 4.340 -0.092 0.000 0.204 474 Q C 2.640 178.672 176.000 0.054 0.000 0.986 474 Q CA 0.686 56.452 55.803 -0.060 0.000 0.843 474 Q CB -0.796 27.826 28.738 -0.193 0.000 0.904 474 Q HN 0.211 nan 8.270 nan 0.000 0.420 475 V N 1.760 121.683 119.914 0.016 0.000 2.332 475 V HA -0.223 3.842 4.120 -0.092 0.000 0.248 475 V C 2.321 178.460 176.094 0.076 0.000 1.055 475 V CA 1.751 64.103 62.300 0.086 0.000 1.038 475 V CB -0.466 31.377 31.823 0.033 0.000 0.651 475 V HN 0.314 nan 8.190 nan 0.000 0.450 476 E N -0.040 120.164 120.200 0.007 0.000 2.153 476 E HA -0.198 4.096 4.350 -0.092 0.000 0.194 476 E C 2.293 178.915 176.600 0.036 0.000 0.988 476 E CA 0.854 57.257 56.400 0.006 0.000 0.811 476 E CB -0.272 29.410 29.700 -0.029 0.000 0.746 476 E HN 0.482 nan 8.360 nan 0.000 0.466 477 R N -0.488 120.036 120.500 0.040 0.000 2.323 477 R HA -0.034 4.251 4.340 -0.092 0.000 0.198 477 R C 0.855 177.205 176.300 0.083 0.000 0.988 477 R CA 0.732 56.862 56.100 0.051 0.000 1.041 477 R CB -0.011 30.312 30.300 0.038 0.000 0.926 477 R HN 0.274 nan 8.270 nan 0.000 0.476 478 G N -0.457 108.405 108.800 0.105 0.000 2.176 478 G HA2 -0.339 3.566 3.960 -0.092 0.000 0.232 478 G HA3 -0.339 3.566 3.960 -0.092 0.000 0.232 478 G C -0.149 174.829 174.900 0.131 0.000 0.986 478 G CA 0.120 45.287 45.100 0.112 0.000 0.643 478 G HN 0.435 nan 8.290 nan 0.000 0.522 479 Y N 2.525 122.852 120.300 0.044 0.000 2.480 479 Y HA 0.586 5.081 4.550 -0.093 0.000 0.338 479 Y C 0.646 176.583 175.900 0.061 0.000 1.220 479 Y CA -0.034 58.095 58.100 0.048 0.000 1.430 479 Y CB 0.524 39.002 38.460 0.029 0.000 1.311 479 Y HN 0.231 nan 8.280 nan 0.000 0.575 480 R N 5.718 125.732 120.500 -0.809 0.000 2.668 480 R HA 0.295 4.580 4.340 -0.092 0.000 0.272 480 R C -1.034 174.768 176.300 -0.830 0.000 1.019 480 R CA -1.061 54.688 56.100 -0.585 0.000 0.894 480 R CB 1.788 31.985 30.300 -0.170 0.000 1.228 480 R HN 0.852 nan 8.270 nan 0.000 0.460 481 M N 3.943 123.201 119.600 -0.571 0.000 2.252 481 M HA 0.123 4.548 4.480 -0.092 0.000 0.333 481 M C -1.550 174.730 176.300 -0.033 0.000 1.111 481 M CA -0.674 54.439 55.300 -0.312 0.000 1.140 481 M CB 0.272 32.663 32.600 -0.348 0.000 1.538 481 M HN 0.234 nan 8.290 nan 0.000 0.448 482 P HA 0.066 nan 4.420 nan 0.000 0.279 482 P C -0.822 176.310 177.300 -0.281 0.000 1.282 482 P CA -0.664 62.357 63.100 -0.131 0.000 0.788 482 P CB 0.529 32.171 31.700 -0.096 0.000 1.139 483 C N 1.710 120.627 119.300 -0.638 0.000 2.627 483 C HA 0.260 4.664 4.460 -0.092 0.000 0.404 483 C C -1.959 172.922 174.990 -0.181 0.000 1.340 483 C CA -1.136 57.554 59.018 -0.547 0.000 1.758 483 C CB -1.634 25.797 27.740 -0.516 0.000 2.501 483 C HN 0.387 nan 8.230 nan 0.000 0.588 484 P HA 0.188 nan 4.420 nan 0.000 0.268 484 P C -2.408 174.878 177.300 -0.024 0.000 1.208 484 P CA -0.585 62.496 63.100 -0.033 0.000 0.777 484 P CB 0.058 31.754 31.700 -0.006 0.000 0.875 485 P HA -0.046 nan 4.420 nan 0.000 0.264 485 P C -0.089 177.222 177.300 0.018 0.000 1.193 485 P CA 0.528 63.627 63.100 -0.003 0.000 0.763 485 P CB 0.371 32.070 31.700 -0.003 0.000 0.810 486 E N -1.677 118.539 120.200 0.028 0.000 3.801 486 E HA -0.199 4.096 4.350 -0.092 0.000 0.319 486 E C 0.011 176.666 176.600 0.090 0.000 0.784 486 E CA 0.401 56.836 56.400 0.058 0.000 1.183 486 E CB -1.844 27.892 29.700 0.060 0.000 1.601 486 E HN 0.568 nan 8.360 nan 0.000 0.441 487 C N 1.679 121.019 119.300 0.067 0.000 2.347 487 C HA 0.435 4.839 4.460 -0.092 0.000 0.353 487 C C -2.099 172.951 174.990 0.101 0.000 1.273 487 C CA -1.917 57.151 59.018 0.083 0.000 1.861 487 C CB -0.085 27.683 27.740 0.047 0.000 2.420 487 C HN 0.018 nan 8.230 nan 0.000 0.542 488 P HA 0.065 nan 4.420 nan 0.000 0.266 488 P C 0.676 178.062 177.300 0.144 0.000 1.193 488 P CA 0.423 63.624 63.100 0.169 0.000 0.770 488 P CB 0.509 32.361 31.700 0.254 0.000 0.836 489 E N 1.047 121.318 120.200 0.118 0.000 2.204 489 E HA -0.128 4.167 4.350 -0.092 0.000 0.194 489 E C 1.801 178.489 176.600 0.147 0.000 0.989 489 E CA 1.527 58.000 56.400 0.122 0.000 0.824 489 E CB -0.370 29.381 29.700 0.085 0.000 0.756 489 E HN 0.551 nan 8.360 nan 0.000 0.477 490 S N 0.617 116.413 115.700 0.161 0.000 2.399 490 S HA -0.142 4.273 4.470 -0.092 0.000 0.231 490 S C 1.992 176.755 174.600 0.273 0.000 1.022 490 S CA 0.765 59.090 58.200 0.208 0.000 0.983 490 S CB -0.216 63.106 63.200 0.203 0.000 0.803 490 S HN 0.158 nan 8.310 nan 0.000 0.480 491 L N 1.529 122.900 121.223 0.245 0.000 2.162 491 L HA 0.124 4.409 4.340 -0.092 0.000 0.205 491 L C 2.468 179.318 176.870 -0.033 0.000 1.086 491 L CA 1.745 56.648 54.840 0.105 0.000 0.778 491 L CB -0.985 41.073 42.059 -0.003 0.000 0.928 491 L HN 0.524 nan 8.230 nan 0.000 0.446 492 H N -1.121 117.904 119.070 -0.075 0.000 2.423 492 H HA -0.169 4.331 4.556 -0.092 0.000 0.297 492 H C 1.571 176.776 175.328 -0.206 0.000 1.075 492 H CA 1.635 57.595 56.048 -0.147 0.000 1.342 492 H CB 0.258 29.977 29.762 -0.072 0.000 1.395 492 H HN 0.540 nan 8.280 nan 0.000 0.530 493 D N 0.300 120.583 120.400 -0.195 0.000 2.144 493 D HA -0.149 4.436 4.640 -0.092 0.000 0.200 493 D C 2.385 178.464 176.300 -0.368 0.000 0.978 493 D CA 0.688 54.538 54.000 -0.251 0.000 0.833 493 D CB -0.225 40.528 40.800 -0.078 0.000 0.961 493 D HN 0.333 nan 8.370 nan 0.000 0.470 494 L N -0.125 120.882 121.223 -0.361 0.000 2.093 494 L HA -0.024 4.261 4.340 -0.092 0.000 0.208 494 L C 2.232 178.746 176.870 -0.594 0.000 1.085 494 L CA 1.430 55.982 54.840 -0.480 0.000 0.755 494 L CB -0.398 41.346 42.059 -0.523 0.000 0.904 494 L HN 0.154 nan 8.230 nan 0.000 0.435 495 M N -2.062 117.092 119.600 -0.743 0.000 2.067 495 M HA -0.271 4.154 4.480 -0.092 0.000 0.260 495 M C 2.392 177.735 176.300 -1.596 0.000 1.069 495 M CA 1.961 56.495 55.300 -1.276 0.000 1.117 495 M CB -0.811 30.962 32.600 -1.378 0.000 1.334 495 M HN 0.318 nan 8.290 nan 0.000 0.407 496 C N 0.503 119.138 119.300 -1.110 0.000 2.410 496 C HA -0.151 4.254 4.460 -0.092 0.000 0.281 496 C C 2.709 177.437 174.990 -0.437 0.000 1.318 496 C CA 0.871 59.513 59.018 -0.628 0.000 1.776 496 C CB -1.249 26.234 27.740 -0.429 0.000 1.942 496 C HN 0.561 nan 8.230 nan 0.000 0.508 497 Q N -0.968 118.555 119.800 -0.460 0.000 2.083 497 Q HA -0.156 4.129 4.340 -0.092 0.000 0.198 497 Q C 2.300 178.110 176.000 -0.318 0.000 0.969 497 Q CA 1.554 57.164 55.803 -0.322 0.000 0.838 497 Q CB -0.314 28.237 28.738 -0.311 0.000 0.900 497 Q HN 0.704 nan 8.270 nan 0.000 0.436 498 C N -0.263 118.747 119.300 -0.483 0.000 2.437 498 C HA -0.093 4.312 4.460 -0.092 0.000 0.283 498 C C 1.244 176.057 174.990 -0.295 0.000 1.424 498 C CA 0.042 58.822 59.018 -0.396 0.000 1.782 498 C CB -0.862 26.575 27.740 -0.506 0.000 1.833 498 C HN 0.595 nan 8.230 nan 0.000 0.532 499 W N 1.198 122.204 121.300 -0.490 0.000 3.194 499 W HA 0.330 4.929 4.660 -0.103 0.000 0.408 499 W C 0.640 177.013 176.519 -0.243 0.000 1.072 499 W CA -0.982 55.860 57.345 -0.837 0.000 1.953 499 W CB -0.979 27.859 29.460 -1.037 0.000 1.091 499 W HN 0.282 nan 8.180 nan 0.000 0.699 500 R N 1.277 121.849 120.500 0.119 0.000 2.491 500 R HA 0.048 4.333 4.340 -0.092 0.000 0.283 500 R C 1.453 177.922 176.300 0.281 0.000 1.072 500 R CA -0.128 56.060 56.100 0.147 0.000 1.048 500 R CB 1.060 31.389 30.300 0.048 0.000 0.983 500 R HN -0.187 nan 8.270 nan 0.000 0.450 501 K N 1.090 121.629 120.400 0.232 0.000 2.074 501 K HA -0.158 4.107 4.320 -0.092 0.000 0.209 501 K C 0.514 177.195 176.600 0.136 0.000 1.048 501 K CA 1.304 57.712 56.287 0.201 0.000 0.926 501 K CB -0.120 32.455 32.500 0.126 0.000 0.713 501 K HN 0.583 nan 8.250 nan 0.000 0.444 502 D N 0.840 121.300 120.400 0.099 0.000 2.365 502 D HA 0.074 4.659 4.640 -0.092 0.000 0.237 502 D C -1.913 174.429 176.300 0.069 0.000 1.190 502 D CA -2.146 51.892 54.000 0.064 0.000 0.867 502 D CB 1.465 42.286 40.800 0.035 0.000 1.050 502 D HN -0.161 nan 8.370 nan 0.000 0.491 503 P HA -0.170 nan 4.420 nan 0.000 0.217 503 P C 0.783 178.106 177.300 0.037 0.000 1.148 503 P CA 1.038 64.180 63.100 0.070 0.000 0.834 503 P CB 0.376 32.105 31.700 0.048 0.000 0.783 504 E N -0.869 119.342 120.200 0.019 0.000 2.427 504 E HA -0.087 4.207 4.350 -0.092 0.000 0.196 504 E C 1.508 178.093 176.600 -0.025 0.000 1.028 504 E CA 0.686 57.084 56.400 -0.003 0.000 0.864 504 E CB -0.335 29.363 29.700 -0.003 0.000 0.813 504 E HN 0.392 nan 8.360 nan 0.000 0.514 505 E N 0.554 120.741 120.200 -0.020 0.000 2.400 505 E HA 0.053 4.347 4.350 -0.092 0.000 0.195 505 E C 0.441 176.990 176.600 -0.086 0.000 1.012 505 E CA 0.076 56.446 56.400 -0.050 0.000 0.875 505 E CB 0.191 29.871 29.700 -0.032 0.000 0.859 505 E HN 0.190 nan 8.360 nan 0.000 0.498 506 R N 2.151 122.614 120.500 -0.061 0.000 2.643 506 R HA 0.100 4.385 4.340 -0.092 0.000 0.270 506 R C -2.018 174.182 176.300 -0.166 0.000 1.061 506 R CA -1.084 54.955 56.100 -0.102 0.000 1.107 506 R CB -0.161 30.118 30.300 -0.036 0.000 0.999 506 R HN 0.009 nan 8.270 nan 0.000 0.460 507 P HA -0.006 nan 4.420 nan 0.000 0.274 507 P C -0.387 176.776 177.300 -0.228 0.000 1.246 507 P CA -0.320 62.611 63.100 -0.282 0.000 0.795 507 P CB 0.674 32.183 31.700 -0.318 0.000 1.006 508 T N -2.307 112.161 114.554 -0.143 0.000 2.874 508 T HA 0.263 4.557 4.350 -0.092 0.000 0.281 508 T C 1.031 175.644 174.700 -0.145 0.000 0.994 508 T CA -0.275 61.756 62.100 -0.115 0.000 1.015 508 T CB 0.007 68.879 68.868 0.006 0.000 1.028 508 T HN 0.108 nan 8.240 nan 0.000 0.523 509 F N 0.102 120.029 119.950 -0.039 0.000 2.293 509 F HA 0.092 4.585 4.527 -0.057 0.000 0.300 509 F C 2.622 178.380 175.800 -0.069 0.000 1.086 509 F CA 1.283 59.209 58.000 -0.123 0.000 1.375 509 F CB -0.429 38.479 39.000 -0.153 0.000 1.045 509 F HN 0.845 nan 8.300 nan 0.000 0.516 510 E N -0.577 119.714 120.200 0.152 0.000 2.077 510 E HA -0.299 3.995 4.350 -0.092 0.000 0.193 510 E C 2.200 178.862 176.600 0.104 0.000 0.989 510 E CA 1.387 57.855 56.400 0.114 0.000 0.800 510 E CB -0.414 29.351 29.700 0.107 0.000 0.746 510 E HN 0.544 nan 8.360 nan 0.000 0.452 511 Y N 1.020 121.317 120.300 -0.005 0.000 2.163 511 Y HA -0.142 4.351 4.550 -0.095 0.000 0.288 511 Y C 2.018 177.928 175.900 0.017 0.000 1.136 511 Y CA 1.624 59.722 58.100 -0.003 0.000 1.147 511 Y CB -0.219 38.210 38.460 -0.052 0.000 0.987 511 Y HN -0.003 nan 8.280 nan 0.000 0.509 512 L N 0.455 121.660 121.223 -0.030 0.000 2.131 512 L HA -0.257 4.028 4.340 -0.092 0.000 0.210 512 L C 2.712 179.565 176.870 -0.028 0.000 1.092 512 L CA 1.774 56.558 54.840 -0.093 0.000 0.759 512 L CB -0.648 41.309 42.059 -0.169 0.000 0.903 512 L HN 0.380 nan 8.230 nan 0.000 0.435 513 Q N 0.020 119.811 119.800 -0.015 0.000 2.046 513 Q HA -0.222 4.063 4.340 -0.092 0.000 0.200 513 Q C 2.332 178.338 176.000 0.010 0.000 0.975 513 Q CA 1.764 57.578 55.803 0.017 0.000 0.836 513 Q CB -0.054 28.703 28.738 0.032 0.000 0.896 513 Q HN 0.530 nan 8.270 nan 0.000 0.428 514 A N 0.235 123.039 122.820 -0.027 0.000 1.898 514 A HA -0.175 4.090 4.320 -0.092 0.000 0.216 514 A C 1.843 179.387 177.584 -0.067 0.000 1.181 514 A CA 1.174 53.184 52.037 -0.044 0.000 0.620 514 A CB -0.952 18.016 19.000 -0.053 0.000 0.819 514 A HN 0.597 nan 8.150 nan 0.000 0.442 515 F N 0.789 120.555 119.950 -0.308 0.000 2.069 515 F HA -0.182 4.287 4.527 -0.096 0.000 0.298 515 F C 1.919 177.659 175.800 -0.100 0.000 1.113 515 F CA 1.990 59.822 58.000 -0.279 0.000 1.214 515 F CB -0.278 38.442 39.000 -0.467 0.000 0.978 515 F HN 0.146 nan 8.300 nan 0.000 0.474 516 L N -0.010 121.300 121.223 0.145 0.000 2.056 516 L HA -0.187 4.098 4.340 -0.092 0.000 0.207 516 L C 2.375 179.240 176.870 -0.009 0.000 1.078 516 L CA 1.655 56.524 54.840 0.048 0.000 0.749 516 L CB -0.882 41.245 42.059 0.114 0.000 0.901 516 L HN 0.187 nan 8.230 nan 0.000 0.433 517 E N 0.137 120.342 120.200 0.008 0.000 2.110 517 E HA -0.209 4.086 4.350 -0.092 0.000 0.193 517 E C 1.178 177.778 176.600 0.000 0.000 0.988 517 E CA 1.302 57.713 56.400 0.019 0.000 0.804 517 E CB -0.040 29.673 29.700 0.020 0.000 0.745 517 E HN 0.455 nan 8.360 nan 0.000 0.458 518 D N -0.670 119.691 120.400 -0.065 0.000 2.339 518 D HA -0.042 4.543 4.640 -0.092 0.000 0.217 518 D C 1.078 177.268 176.300 -0.185 0.000 1.050 518 D CA 0.026 53.967 54.000 -0.100 0.000 0.856 518 D CB -0.116 40.607 40.800 -0.129 0.000 0.922 518 D HN 0.142 nan 8.370 nan 0.000 0.518 519 Y N 0.695 120.740 120.300 -0.425 0.000 2.062 519 Y HA -0.344 4.155 4.550 -0.084 0.000 0.273 519 Y C 1.486 177.019 175.900 -0.612 0.000 1.206 519 Y CA 1.746 59.441 58.100 -0.675 0.000 1.125 519 Y CB -0.438 37.524 38.460 -0.829 0.000 0.951 519 Y HN -0.042 nan 8.280 nan 0.000 0.501 520 F N -1.416 118.465 119.950 -0.115 0.000 2.748 520 F HA -0.054 4.416 4.527 -0.095 0.000 0.299 520 F C 2.186 177.902 175.800 -0.141 0.000 1.154 520 F CA 1.376 59.285 58.000 -0.151 0.000 1.446 520 F CB -0.474 38.501 39.000 -0.040 0.000 1.112 520 F HN -0.029 nan 8.300 nan 0.000 0.584 521 T N -2.270 112.261 114.554 -0.037 0.000 3.046 521 T HA -0.010 4.284 4.350 -0.092 0.000 0.242 521 T C 2.014 176.648 174.700 -0.110 0.000 1.018 521 T CA 1.088 63.164 62.100 -0.040 0.000 1.131 521 T CB -0.005 68.851 68.868 -0.021 0.000 0.904 521 T HN 0.050 nan 8.240 nan 0.000 0.459 522 S N 0.935 116.523 115.700 -0.186 0.000 2.470 522 S HA 0.059 4.474 4.470 -0.092 0.000 0.222 522 S C 1.941 176.379 174.600 -0.270 0.000 1.024 522 S CA 0.536 58.617 58.200 -0.198 0.000 0.931 522 S CB 0.032 63.118 63.200 -0.190 0.000 0.791 522 S HN 0.428 nan 8.310 nan 0.000 0.513 523 T N 0.862 115.138 114.554 -0.462 0.000 3.085 523 T HA 0.193 4.488 4.350 -0.092 0.000 0.241 523 T C 0.270 174.667 174.700 -0.506 0.000 0.988 523 T CA 0.311 62.092 62.100 -0.532 0.000 1.117 523 T CB 0.186 68.547 68.868 -0.846 0.000 0.978 523 T HN 0.053 nan 8.240 nan 0.000 0.454 524 E N 1.944 121.743 120.200 -0.668 0.000 3.568 524 E HA 0.217 4.512 4.350 -0.092 0.000 0.213 524 E C -2.101 174.462 176.600 -0.062 0.000 1.197 524 E CA -1.739 54.462 56.400 -0.331 0.000 1.126 524 E CB 1.276 30.765 29.700 -0.351 0.000 1.285 524 E HN 0.320 nan 8.360 nan 0.000 0.418 525 P HA -0.051 nan 4.420 nan 0.000 0.237 525 P C 0.635 177.979 177.300 0.074 0.000 1.178 525 P CA 0.687 63.805 63.100 0.031 0.000 0.766 525 P CB 0.583 32.274 31.700 -0.015 0.000 0.876 526 Q N -1.582 118.263 119.800 0.075 0.000 2.319 526 Q HA 0.043 4.328 4.340 -0.092 0.000 0.209 526 Q C 0.335 176.393 176.000 0.096 0.000 0.884 526 Q CA -0.549 55.292 55.803 0.064 0.000 0.938 526 Q CB -0.203 28.553 28.738 0.030 0.000 1.098 526 Q HN 0.238 nan 8.270 nan 0.000 0.517 527 Y N 2.659 123.007 120.300 0.080 0.000 3.032 527 Y HA -0.207 4.291 4.550 -0.088 0.000 0.344 527 Y C -0.320 175.619 175.900 0.066 0.000 1.273 527 Y CA 0.618 58.793 58.100 0.125 0.000 1.588 527 Y CB 0.412 39.054 38.460 0.302 0.000 1.209 527 Y HN -0.014 nan 8.280 nan 0.000 0.597 528 Q N 8.591 127.893 119.800 -0.831 0.000 2.321 528 Q HA 0.342 4.627 4.340 -0.092 0.000 0.270 528 Q C -2.419 173.023 176.000 -0.930 0.000 1.032 528 Q CA -2.102 53.282 55.803 -0.699 0.000 0.784 528 Q CB 1.812 30.371 28.738 -0.298 0.000 1.264 528 Q HN 0.587 nan 8.270 nan 0.000 0.448 529 P HA 0.083 nan 4.420 nan 0.000 0.266 529 P C -0.189 177.024 177.300 -0.146 0.000 1.193 529 P CA 0.209 63.138 63.100 -0.286 0.000 0.770 529 P CB 0.930 32.588 31.700 -0.071 0.000 0.836 530 G N 0.537 109.323 108.800 -0.024 0.000 3.262 530 G HA2 0.180 4.085 3.960 -0.092 0.000 0.229 530 G HA3 0.180 4.085 3.960 -0.092 0.000 0.229 530 G C 0.543 175.454 174.900 0.018 0.000 1.280 530 G CA -0.277 44.819 45.100 -0.006 0.000 0.951 530 G HN 0.514 nan 8.290 nan 0.000 0.589 531 E N -0.773 119.437 120.200 0.017 0.000 2.072 531 E HA -0.060 4.234 4.350 -0.092 0.000 0.190 531 E C 1.667 178.278 176.600 0.020 0.000 0.982 531 E CA 1.528 57.936 56.400 0.014 0.000 0.803 531 E CB 0.071 29.775 29.700 0.006 0.000 0.755 531 E HN 0.481 nan 8.360 nan 0.000 0.453 532 N N -1.327 117.391 118.700 0.031 0.000 2.382 532 N HA 0.233 4.917 4.740 -0.092 0.000 0.200 532 N C -0.281 175.265 175.510 0.061 0.000 1.122 532 N CA -0.112 52.956 53.050 0.030 0.000 0.870 532 N CB 1.110 39.606 38.487 0.015 0.000 1.176 532 N HN -0.043 nan 8.380 nan 0.000 0.474 533 L N 0.000 121.281 121.223 0.096 0.000 2.949 533 L HA 0.000 4.285 4.340 -0.092 0.000 0.249 533 L CA 0.000 54.932 54.840 0.154 0.000 0.813 533 L CB 0.000 42.148 42.059 0.148 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502