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 3g6h_1_A DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPGTMSPEAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV IEYMSKGSLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE ARLIEXXXXX XXXXXKFPIK 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 0.000 176.355 176.300 0.092 0.000 2.045 258 D CA 0.000 54.059 54.000 0.099 0.000 0.868 258 D CB 0.000 40.891 40.800 0.152 0.000 0.688 259 A N -0.788 122.056 122.820 0.039 0.000 2.235 259 A HA 0.168 4.223 4.320 -0.441 0.000 0.208 259 A C 1.212 178.733 177.584 -0.106 0.000 1.172 259 A CA 0.283 52.283 52.037 -0.061 0.000 0.786 259 A CB -0.985 17.923 19.000 -0.154 0.000 0.804 259 A HN 0.501 nan 8.150 nan 0.000 0.479 260 W N 0.141 121.454 121.300 0.023 0.000 2.576 260 W HA 0.178 4.579 4.660 -0.432 0.000 0.270 260 W C 1.018 177.551 176.519 0.024 0.000 1.255 260 W CA 0.378 57.734 57.345 0.019 0.000 1.314 260 W CB 0.155 29.612 29.460 -0.006 0.000 1.101 260 W HN 0.324 nan 8.180 nan 0.000 0.595 261 E N 1.912 122.254 120.200 0.238 0.000 2.467 261 E HA 0.106 4.191 4.350 -0.441 0.000 0.264 261 E C -0.205 176.484 176.600 0.149 0.000 1.020 261 E CA 0.546 57.041 56.400 0.159 0.000 0.945 261 E CB 0.134 29.904 29.700 0.116 0.000 0.942 261 E HN 0.263 nan 8.360 nan 0.000 0.449 262 I N 0.118 120.774 120.570 0.143 0.000 3.074 262 I HA 0.667 4.573 4.170 -0.441 0.000 0.310 262 I C -2.510 173.691 176.117 0.139 0.000 1.153 262 I CA -2.693 58.705 61.300 0.164 0.000 0.993 262 I CB 2.391 40.529 38.000 0.228 0.000 1.237 262 I HN 0.345 nan 8.210 nan 0.000 0.443 263 P HA 0.309 nan 4.420 nan 0.000 0.281 263 P C -0.059 177.318 177.300 0.128 0.000 1.249 263 P CA -0.409 62.760 63.100 0.114 0.000 0.810 263 P CB 1.849 33.604 31.700 0.091 0.000 1.008 264 R N 1.240 121.812 120.500 0.119 0.000 2.094 264 R HA -0.232 3.843 4.340 -0.441 0.000 0.239 264 R C 2.157 178.506 176.300 0.082 0.000 1.137 264 R CA 2.313 58.486 56.100 0.121 0.000 0.943 264 R CB -0.463 29.916 30.300 0.131 0.000 0.850 264 R HN 0.609 nan 8.270 nan 0.000 0.433 265 E N 0.169 120.412 120.200 0.072 0.000 2.219 265 E HA -0.197 3.888 4.350 -0.441 0.000 0.198 265 E C 1.592 178.231 176.600 0.065 0.000 0.998 265 E CA 1.786 58.217 56.400 0.052 0.000 0.818 265 E CB -0.053 29.672 29.700 0.040 0.000 0.741 265 E HN 0.452 nan 8.360 nan 0.000 0.477 266 S N -0.072 115.694 115.700 0.109 0.000 2.440 266 S HA -0.125 4.080 4.470 -0.441 0.000 0.238 266 S C 1.048 175.781 174.600 0.221 0.000 1.010 266 S CA 0.625 58.918 58.200 0.154 0.000 0.972 266 S CB -0.474 62.882 63.200 0.260 0.000 0.774 266 S HN 0.196 nan 8.310 nan 0.000 0.501 267 L N 1.258 122.585 121.223 0.174 0.000 2.567 267 L HA 0.572 4.648 4.340 -0.441 0.000 0.238 267 L C 0.437 177.327 176.870 0.033 0.000 1.168 267 L CA -1.051 53.861 54.840 0.120 0.000 0.817 267 L CB 0.441 42.480 42.059 -0.033 0.000 1.409 267 L HN 0.337 nan 8.230 nan 0.000 0.502 268 R N -0.155 120.341 120.500 -0.007 0.000 2.647 268 R HA 0.532 4.607 4.340 -0.441 0.000 0.260 268 R C -2.069 174.189 176.300 -0.071 0.000 1.154 268 R CA -0.860 55.208 56.100 -0.054 0.000 1.029 268 R CB 0.329 30.618 30.300 -0.019 0.000 1.262 268 R HN 0.227 nan 8.270 nan 0.000 0.437 269 L N 1.845 122.977 121.223 -0.152 0.000 2.418 269 L HA 0.465 4.540 4.340 -0.441 0.000 0.265 269 L C 0.879 177.783 176.870 0.056 0.000 1.143 269 L CA 0.107 54.875 54.840 -0.120 0.000 0.809 269 L CB 0.834 42.582 42.059 -0.518 0.000 1.124 269 L HN 0.864 nan 8.230 nan 0.000 0.456 270 E N 0.213 120.589 120.200 0.293 0.000 3.567 270 E HA 0.259 4.345 4.350 -0.441 0.000 0.207 270 E C -0.806 176.024 176.600 0.383 0.000 1.278 270 E CA -0.367 56.198 56.400 0.275 0.000 1.316 270 E CB 0.490 30.262 29.700 0.121 0.000 2.414 270 E HN 0.265 nan 8.360 nan 0.000 0.544 271 V N 2.382 122.424 119.914 0.214 0.000 2.686 271 V HA 0.235 4.090 4.120 -0.441 0.000 0.295 271 V C 0.024 175.994 176.094 -0.208 0.000 1.057 271 V CA -0.357 61.957 62.300 0.023 0.000 1.012 271 V CB 1.348 33.173 31.823 0.003 0.000 1.006 271 V HN 0.158 nan 8.190 nan 0.000 0.477 272 K N 1.876 121.930 120.400 -0.576 0.000 2.098 272 K HA 0.626 4.682 4.320 -0.441 0.000 0.258 272 K C -0.045 176.317 176.600 -0.397 0.000 0.973 272 K CA -0.559 55.182 56.287 -0.910 0.000 0.898 272 K CB 1.210 33.022 32.500 -1.147 0.000 1.057 272 K HN 0.578 nan 8.250 nan 0.000 0.447 273 L N 0.614 121.651 121.223 -0.310 0.000 2.758 273 L HA 0.371 4.446 4.340 -0.441 0.000 0.234 273 L C 0.759 177.579 176.870 -0.082 0.000 1.049 273 L CA -0.216 54.553 54.840 -0.118 0.000 0.908 273 L CB 1.254 43.304 42.059 -0.016 0.000 1.362 273 L HN 0.772 nan 8.230 nan 0.000 0.499 274 G N -0.657 108.091 108.800 -0.087 0.000 2.660 274 G HA2 0.570 4.265 3.960 -0.441 0.000 0.290 274 G HA3 0.570 4.265 3.960 -0.441 0.000 0.290 274 G C -1.976 172.897 174.900 -0.044 0.000 1.432 274 G CA -0.203 44.871 45.100 -0.043 0.000 0.807 274 G HN -0.173 nan 8.290 nan 0.000 0.485 275 Q N -0.834 118.936 119.800 -0.051 0.000 2.331 275 Q HA 0.636 4.711 4.340 -0.441 0.000 0.272 275 Q C -0.503 175.404 176.000 -0.156 0.000 1.062 275 Q CA -0.742 55.015 55.803 -0.076 0.000 0.806 275 Q CB 2.717 31.409 28.738 -0.076 0.000 1.312 275 Q HN 0.968 nan 8.270 nan 0.000 0.431 276 G N -0.553 108.075 108.800 -0.287 0.000 2.866 276 G HA2 0.359 4.055 3.960 -0.441 0.000 0.289 276 G HA3 0.359 4.055 3.960 -0.441 0.000 0.289 276 G C 0.263 174.794 174.900 -0.615 0.000 1.396 276 G CA -0.517 44.219 45.100 -0.607 0.000 0.848 276 G HN 0.782 nan 8.290 nan 0.000 0.515 277 C N -0.557 118.306 119.300 -0.728 0.000 2.573 277 C HA 0.371 4.567 4.460 -0.441 0.000 0.273 277 C C 1.664 176.474 174.990 -0.300 0.000 1.346 277 C CA -0.353 58.425 59.018 -0.400 0.000 1.702 277 C CB -2.493 25.109 27.740 -0.230 0.000 1.751 277 C HN 0.428 nan 8.230 nan 0.000 0.583 278 F N 1.790 121.699 119.950 -0.067 0.000 2.274 278 F HA 0.562 4.824 4.527 -0.442 0.000 0.288 278 F C 1.597 177.281 175.800 -0.193 0.000 1.069 278 F CA 0.638 58.539 58.000 -0.165 0.000 1.343 278 F CB -1.155 37.819 39.000 -0.044 0.000 1.089 278 F HN 0.412 nan 8.300 nan 0.000 0.517 279 G N -0.537 108.281 108.800 0.029 0.000 2.600 279 G HA2 0.331 4.026 3.960 -0.441 0.000 0.103 279 G HA3 0.331 4.026 3.960 -0.441 0.000 0.103 279 G C -1.496 173.483 174.900 0.131 0.000 1.090 279 G CA -0.738 44.401 45.100 0.065 0.000 1.090 279 G HN 0.114 nan 8.290 nan 0.000 0.500 280 E N -1.503 118.851 120.200 0.258 0.000 2.355 280 E HA 0.702 4.787 4.350 -0.441 0.000 0.261 280 E C -1.324 175.494 176.600 0.364 0.000 0.943 280 E CA -0.847 55.727 56.400 0.289 0.000 0.806 280 E CB 3.114 33.092 29.700 0.463 0.000 1.286 280 E HN 0.290 nan 8.360 nan 0.000 0.424 281 V N 1.493 121.553 119.914 0.244 0.000 2.525 281 V HA 0.376 4.231 4.120 -0.441 0.000 0.299 281 V C -1.535 174.646 176.094 0.145 0.000 1.034 281 V CA -0.697 61.752 62.300 0.248 0.000 0.863 281 V CB 0.797 32.716 31.823 0.161 0.000 0.999 281 V HN 0.573 nan 8.190 nan 0.000 0.423 282 W N 4.178 125.523 121.300 0.076 0.000 2.761 282 W HA 0.680 5.074 4.660 -0.443 0.000 0.340 282 W C 0.098 176.639 176.519 0.036 0.000 1.072 282 W CA -0.733 56.640 57.345 0.046 0.000 1.215 282 W CB 1.745 31.215 29.460 0.017 0.000 1.420 282 W HN 0.302 nan 8.180 nan 0.000 0.519 283 M N 2.095 121.830 119.600 0.224 0.000 2.291 283 M HA 0.713 4.928 4.480 -0.441 0.000 0.324 283 M C 0.197 176.532 176.300 0.058 0.000 1.148 283 M CA 0.467 55.804 55.300 0.062 0.000 1.104 283 M CB 0.963 33.529 32.600 -0.057 0.000 1.483 283 M HN 0.691 nan 8.290 nan 0.000 0.467 284 G N 1.268 110.034 108.800 -0.057 0.000 2.428 284 G HA2 0.465 4.160 3.960 -0.441 0.000 0.304 284 G HA3 0.465 4.160 3.960 -0.441 0.000 0.304 284 G C -1.483 173.410 174.900 -0.012 0.000 1.303 284 G CA -0.251 44.842 45.100 -0.011 0.000 0.825 284 G HN 0.805 nan 8.290 nan 0.000 0.484 285 T N -2.908 111.670 114.554 0.041 0.000 2.908 285 T HA 0.651 4.737 4.350 -0.441 0.000 0.290 285 T C -1.634 173.186 174.700 0.201 0.000 1.034 285 T CA -0.562 61.596 62.100 0.096 0.000 1.010 285 T CB 2.710 71.610 68.868 0.053 0.000 1.068 285 T HN 1.105 nan 8.240 nan 0.000 0.481 286 W N 2.638 123.947 121.300 0.014 0.000 2.785 286 W HA 0.506 4.904 4.660 -0.436 0.000 0.333 286 W C -0.412 176.110 176.519 0.005 0.000 1.062 286 W CA -1.153 56.204 57.345 0.020 0.000 1.233 286 W CB 0.569 30.071 29.460 0.070 0.000 1.413 286 W HN 0.888 nan 8.180 nan 0.000 0.489 287 N N 3.473 122.034 118.700 -0.231 0.000 2.710 287 N HA -0.204 4.271 4.740 -0.441 0.000 0.249 287 N C 1.003 176.417 175.510 -0.160 0.000 1.059 287 N CA 1.901 54.765 53.050 -0.311 0.000 0.720 287 N CB -1.493 36.630 38.487 -0.607 0.000 0.983 287 N HN 1.297 nan 8.380 nan 0.000 0.544 288 G N -1.068 107.699 108.800 -0.054 0.000 2.439 288 G HA2 -0.383 3.312 3.960 -0.441 0.000 0.305 288 G HA3 -0.383 3.312 3.960 -0.441 0.000 0.305 288 G C 0.931 175.807 174.900 -0.039 0.000 0.966 288 G CA 2.035 47.118 45.100 -0.028 0.000 0.890 288 G HN 0.830 nan 8.290 nan 0.000 0.513 289 T N -4.632 109.891 114.554 -0.051 0.000 3.051 289 T HA 0.313 4.398 4.350 -0.441 0.000 0.254 289 T C 0.782 175.478 174.700 -0.007 0.000 0.916 289 T CA 0.995 63.067 62.100 -0.047 0.000 0.894 289 T CB 0.558 69.370 68.868 -0.092 0.000 1.251 289 T HN 0.976 nan 8.240 nan 0.000 0.517 290 T N 0.915 115.487 114.554 0.030 0.000 2.823 290 T HA 0.673 4.758 4.350 -0.441 0.000 0.279 290 T C -0.549 174.262 174.700 0.185 0.000 0.998 290 T CA -0.825 61.350 62.100 0.124 0.000 0.994 290 T CB 2.535 71.516 68.868 0.188 0.000 0.960 290 T HN 0.225 nan 8.240 nan 0.000 0.448 291 R N 1.794 122.390 120.500 0.160 0.000 2.267 291 R HA 0.535 4.610 4.340 -0.441 0.000 0.319 291 R C 0.023 176.428 176.300 0.176 0.000 1.067 291 R CA -0.329 55.825 56.100 0.090 0.000 0.936 291 R CB 0.067 30.385 30.300 0.030 0.000 1.006 291 R HN 0.727 nan 8.270 nan 0.000 0.452 292 V N 0.412 120.388 119.914 0.104 0.000 3.145 292 V HA 0.987 4.842 4.120 -0.441 0.000 0.311 292 V C -0.844 175.289 176.094 0.064 0.000 1.238 292 V CA -1.038 61.339 62.300 0.129 0.000 1.066 292 V CB 1.835 33.753 31.823 0.159 0.000 1.144 292 V HN 0.776 nan 8.190 nan 0.000 0.465 293 A N 0.804 123.664 122.820 0.068 0.000 2.449 293 A HA 0.948 5.004 4.320 -0.441 0.000 0.302 293 A C -1.078 176.531 177.584 0.042 0.000 1.048 293 A CA -0.672 51.434 52.037 0.116 0.000 0.708 293 A CB 1.409 20.526 19.000 0.196 0.000 1.274 293 A HN 0.984 nan 8.150 nan 0.000 0.410 294 I N 1.213 121.841 120.570 0.096 0.000 2.499 294 I HA 0.329 4.235 4.170 -0.441 0.000 0.288 294 I C -0.486 175.750 176.117 0.198 0.000 1.048 294 I CA -0.466 60.880 61.300 0.078 0.000 1.062 294 I CB 2.434 40.413 38.000 -0.035 0.000 1.238 294 I HN 0.547 nan 8.210 nan 0.000 0.426 295 K N 5.011 125.530 120.400 0.199 0.000 2.300 295 K HA 0.340 4.395 4.320 -0.441 0.000 0.264 295 K C 0.118 176.977 176.600 0.432 0.000 1.083 295 K CA -0.475 55.987 56.287 0.292 0.000 0.958 295 K CB 1.147 33.763 32.500 0.194 0.000 1.318 295 K HN 0.736 nan 8.250 nan 0.000 0.448 296 T N 0.295 115.134 114.554 0.474 0.000 2.849 296 T HA 0.357 4.442 4.350 -0.441 0.000 0.284 296 T C -0.038 174.849 174.700 0.312 0.000 1.004 296 T CA -0.834 61.542 62.100 0.460 0.000 1.021 296 T CB 0.799 69.923 68.868 0.428 0.000 1.013 296 T HN 0.272 nan 8.240 nan 0.000 0.527 297 L N 0.716 121.994 121.223 0.091 0.000 2.334 297 L HA 0.627 4.702 4.340 -0.441 0.000 0.272 297 L C -0.103 176.712 176.870 -0.092 0.000 1.020 297 L CA -0.601 54.135 54.840 -0.174 0.000 0.812 297 L CB 1.595 43.437 42.059 -0.361 0.000 1.264 297 L HN 0.760 nan 8.230 nan 0.000 0.439 298 K N 3.647 123.983 120.400 -0.107 0.000 2.123 298 K HA 0.421 4.476 4.320 -0.441 0.000 0.259 298 K C -2.179 174.370 176.600 -0.085 0.000 0.960 298 K CA -1.770 54.480 56.287 -0.062 0.000 0.872 298 K CB 1.093 33.570 32.500 -0.038 0.000 1.079 298 K HN 0.393 nan 8.250 nan 0.000 0.440 299 P HA -0.189 nan 4.420 nan 0.000 0.067 299 P C 0.102 177.364 177.300 -0.064 0.000 0.748 299 P CA 1.029 64.095 63.100 -0.057 0.000 0.984 299 P CB -1.041 30.637 31.700 -0.036 0.000 1.664 300 G N 1.330 110.077 108.800 -0.088 0.000 2.333 300 G HA2 -0.288 3.407 3.960 -0.441 0.000 0.296 300 G HA3 -0.288 3.407 3.960 -0.441 0.000 0.296 300 G C 0.830 175.680 174.900 -0.083 0.000 1.059 300 G CA 0.393 45.441 45.100 -0.086 0.000 1.050 300 G HN 0.494 nan 8.290 nan 0.000 0.508 301 T N -3.140 111.349 114.554 -0.108 0.000 3.054 301 T HA 0.488 4.573 4.350 -0.441 0.000 0.259 301 T C 1.181 175.829 174.700 -0.087 0.000 1.092 301 T CA 0.871 62.918 62.100 -0.089 0.000 1.121 301 T CB 0.371 69.186 68.868 -0.090 0.000 0.912 301 T HN 0.446 nan 8.240 nan 0.000 0.489 302 M N 1.325 120.846 119.600 -0.131 0.000 2.602 302 M HA 0.434 4.649 4.480 -0.441 0.000 0.312 302 M C -0.234 176.029 176.300 -0.061 0.000 1.181 302 M CA -0.789 54.456 55.300 -0.092 0.000 0.910 302 M CB 2.386 34.915 32.600 -0.119 0.000 1.723 302 M HN -0.041 nan 8.290 nan 0.000 0.459 303 S N 2.549 118.248 115.700 -0.002 0.000 2.555 303 S HA 0.070 4.275 4.470 -0.441 0.000 0.293 303 S C -1.732 172.902 174.600 0.058 0.000 1.248 303 S CA -1.034 57.178 58.200 0.021 0.000 1.096 303 S CB 0.303 63.520 63.200 0.029 0.000 0.881 303 S HN 0.376 nan 8.310 nan 0.000 0.498 304 P HA -0.144 nan 4.420 nan 0.000 0.215 304 P C 1.239 178.601 177.300 0.103 0.000 1.157 304 P CA 1.013 64.162 63.100 0.081 0.000 0.874 304 P CB 0.173 31.895 31.700 0.037 0.000 0.790 305 E N -0.774 119.463 120.200 0.062 0.000 2.106 305 E HA -0.138 3.947 4.350 -0.441 0.000 0.192 305 E C 1.885 178.513 176.600 0.046 0.000 0.984 305 E CA 1.115 57.541 56.400 0.044 0.000 0.806 305 E CB -0.442 29.274 29.700 0.027 0.000 0.750 305 E HN 0.094 nan 8.360 nan 0.000 0.458 306 A N -0.111 122.748 122.820 0.065 0.000 2.072 306 A HA -0.047 4.008 4.320 -0.441 0.000 0.216 306 A C 1.765 179.407 177.584 0.095 0.000 1.156 306 A CA 0.275 52.347 52.037 0.059 0.000 0.701 306 A CB -0.465 18.567 19.000 0.053 0.000 0.816 306 A HN 0.432 nan 8.150 nan 0.000 0.458 307 F N 0.740 120.667 119.950 -0.039 0.000 2.146 307 F HA 0.002 4.263 4.527 -0.444 0.000 0.298 307 F C 1.497 177.256 175.800 -0.068 0.000 1.096 307 F CA 1.214 59.182 58.000 -0.054 0.000 1.275 307 F CB -0.198 38.782 39.000 -0.033 0.000 1.008 307 F HN 0.123 nan 8.300 nan 0.000 0.480 308 L N -0.139 121.012 121.223 -0.122 0.000 2.599 308 L HA 0.002 4.077 4.340 -0.441 0.000 0.230 308 L C 1.990 178.758 176.870 -0.169 0.000 1.141 308 L CA 0.320 55.030 54.840 -0.215 0.000 0.877 308 L CB -0.668 41.330 42.059 -0.100 0.000 1.009 308 L HN 0.204 nan 8.230 nan 0.000 0.447 309 Q N 0.298 120.026 119.800 -0.119 0.000 2.369 309 Q HA -0.181 3.894 4.340 -0.441 0.000 0.206 309 Q C 2.075 177.998 176.000 -0.127 0.000 0.963 309 Q CA 0.768 56.515 55.803 -0.093 0.000 0.894 309 Q CB 0.251 28.962 28.738 -0.044 0.000 0.965 309 Q HN 0.479 nan 8.270 nan 0.000 0.475 310 E N -0.450 119.633 120.200 -0.196 0.000 2.047 310 E HA -0.187 3.898 4.350 -0.441 0.000 0.191 310 E C 1.646 178.105 176.600 -0.236 0.000 0.987 310 E CA 1.040 57.317 56.400 -0.205 0.000 0.799 310 E CB -0.027 29.505 29.700 -0.279 0.000 0.752 310 E HN 0.408 nan 8.360 nan 0.000 0.449 311 A N 0.979 123.620 122.820 -0.299 0.000 1.929 311 A HA -0.191 3.865 4.320 -0.441 0.000 0.216 311 A C 2.112 179.491 177.584 -0.342 0.000 1.176 311 A CA 1.339 53.169 52.037 -0.345 0.000 0.628 311 A CB -0.569 18.218 19.000 -0.354 0.000 0.816 311 A HN 0.379 nan 8.150 nan 0.000 0.444 312 Q N -0.226 119.428 119.800 -0.243 0.000 2.142 312 Q HA -0.228 3.847 4.340 -0.441 0.000 0.213 312 Q C 1.967 177.865 176.000 -0.171 0.000 1.004 312 Q CA 2.555 58.252 55.803 -0.175 0.000 0.883 312 Q CB -0.279 28.399 28.738 -0.100 0.000 0.939 312 Q HN 0.455 nan 8.270 nan 0.000 0.413 313 V N 0.345 120.160 119.914 -0.164 0.000 2.379 313 V HA -0.251 3.604 4.120 -0.441 0.000 0.245 313 V C 2.263 178.146 176.094 -0.352 0.000 1.044 313 V CA 1.683 63.886 62.300 -0.161 0.000 1.036 313 V CB -0.438 31.342 31.823 -0.071 0.000 0.664 313 V HN 0.452 nan 8.190 nan 0.000 0.453 314 M N -0.579 118.767 119.600 -0.423 0.000 2.279 314 M HA -0.210 4.005 4.480 -0.441 0.000 0.264 314 M C 2.172 178.175 176.300 -0.496 0.000 1.062 314 M CA 1.660 56.638 55.300 -0.537 0.000 1.099 314 M CB -0.526 31.777 32.600 -0.494 0.000 1.394 314 M HN 0.273 nan 8.290 nan 0.000 0.426 315 K N 0.512 120.616 120.400 -0.494 0.000 2.097 315 K HA -0.119 3.936 4.320 -0.441 0.000 0.205 315 K C 1.610 178.136 176.600 -0.123 0.000 1.050 315 K CA 1.142 57.147 56.287 -0.470 0.000 0.938 315 K CB 0.022 32.267 32.500 -0.426 0.000 0.718 315 K HN 0.274 nan 8.250 nan 0.000 0.442 316 K N 0.245 120.560 120.400 -0.142 0.000 2.404 316 K HA 0.149 4.205 4.320 -0.441 0.000 0.194 316 K C -0.256 176.284 176.600 -0.099 0.000 1.023 316 K CA 0.076 56.330 56.287 -0.056 0.000 1.094 316 K CB 0.362 32.858 32.500 -0.007 0.000 0.841 316 K HN 0.014 nan 8.250 nan 0.000 0.523 317 L N 0.942 122.054 121.223 -0.185 0.000 2.313 317 L HA 0.465 4.540 4.340 -0.441 0.000 0.283 317 L C -0.498 176.352 176.870 -0.032 0.000 1.013 317 L CA -0.787 54.000 54.840 -0.087 0.000 0.816 317 L CB 1.646 43.516 42.059 -0.315 0.000 1.236 317 L HN -0.102 nan 8.230 nan 0.000 0.419 318 R N 2.905 123.433 120.500 0.045 0.000 2.510 318 R HA 0.493 4.569 4.340 -0.441 0.000 0.294 318 R C -1.525 174.593 176.300 -0.303 0.000 1.056 318 R CA -0.511 55.548 56.100 -0.067 0.000 0.918 318 R CB 1.085 31.400 30.300 0.025 0.000 1.187 318 R HN 0.677 nan 8.270 nan 0.000 0.437 319 H N 1.900 120.715 119.070 -0.425 0.000 3.068 319 H HA 0.034 4.325 4.556 -0.441 0.000 0.342 319 H C -0.530 174.652 175.328 -0.243 0.000 1.284 319 H CA -0.337 55.393 56.048 -0.531 0.000 1.181 319 H CB 2.296 31.483 29.762 -0.959 0.000 1.898 319 H HN 0.798 nan 8.280 nan 0.000 0.540 320 E N 1.621 121.442 120.200 -0.630 0.000 2.268 320 E HA -0.085 4.000 4.350 -0.441 0.000 0.195 320 E C 0.115 176.639 176.600 -0.127 0.000 0.995 320 E CA 0.738 56.942 56.400 -0.327 0.000 0.836 320 E CB 0.314 29.793 29.700 -0.368 0.000 0.763 320 E HN 0.236 nan 8.360 nan 0.000 0.491 321 K N 0.415 120.845 120.400 0.049 0.000 2.498 321 K HA 0.226 4.282 4.320 -0.441 0.000 0.207 321 K C -0.702 176.001 176.600 0.172 0.000 1.033 321 K CA -0.179 56.205 56.287 0.161 0.000 1.138 321 K CB 0.569 33.201 32.500 0.221 0.000 0.860 321 K HN 0.047 nan 8.250 nan 0.000 0.490 322 L N 0.115 121.419 121.223 0.134 0.000 2.370 322 L HA 0.338 4.414 4.340 -0.441 0.000 0.266 322 L C -0.404 176.503 176.870 0.061 0.000 1.002 322 L CA -0.951 53.970 54.840 0.135 0.000 0.818 322 L CB 2.129 44.256 42.059 0.114 0.000 1.325 322 L HN -0.246 nan 8.230 nan 0.000 0.418 323 V N 2.539 122.505 119.914 0.088 0.000 2.485 323 V HA 0.091 3.946 4.120 -0.441 0.000 0.287 323 V C 0.380 176.436 176.094 -0.063 0.000 1.022 323 V CA -0.231 62.073 62.300 0.007 0.000 1.067 323 V CB 0.682 32.516 31.823 0.020 0.000 0.967 323 V HN 0.770 nan 8.190 nan 0.000 0.479 324 Q N 3.945 123.696 119.800 -0.082 0.000 2.295 324 Q HA 0.327 4.403 4.340 -0.441 0.000 0.259 324 Q C -0.419 175.498 176.000 -0.139 0.000 0.976 324 Q CA -0.855 54.915 55.803 -0.055 0.000 0.923 324 Q CB 1.210 30.000 28.738 0.087 0.000 1.185 324 Q HN 0.703 nan 8.270 nan 0.000 0.410 325 L N 4.990 126.125 121.223 -0.146 0.000 2.485 325 L HA -0.080 3.995 4.340 -0.441 0.000 0.275 325 L C -0.547 176.434 176.870 0.186 0.000 1.207 325 L CA 0.856 55.584 54.840 -0.188 0.000 0.855 325 L CB 0.300 42.069 42.059 -0.484 0.000 1.114 325 L HN 0.736 nan 8.230 nan 0.000 0.485 326 Y N 3.513 123.783 120.300 -0.051 0.000 2.576 326 Y HA 0.646 4.935 4.550 -0.435 0.000 0.282 326 Y C 0.761 176.704 175.900 0.072 0.000 1.139 326 Y CA 0.051 58.152 58.100 0.002 0.000 1.265 326 Y CB -0.359 37.888 38.460 -0.355 0.000 1.376 326 Y HN 0.696 nan 8.280 nan 0.000 0.511 327 A N -0.287 122.562 122.820 0.049 0.000 2.599 327 A HA 0.701 4.756 4.320 -0.441 0.000 0.290 327 A C -1.710 175.866 177.584 -0.012 0.000 1.101 327 A CA -0.157 51.900 52.037 0.033 0.000 0.674 327 A CB 1.226 20.041 19.000 -0.308 0.000 1.277 327 A HN 0.172 nan 8.150 nan 0.000 0.419 328 V N -1.735 118.215 119.914 0.060 0.000 2.808 328 V HA 0.794 4.649 4.120 -0.441 0.000 0.308 328 V C -0.936 175.209 176.094 0.083 0.000 1.099 328 V CA -0.730 61.591 62.300 0.035 0.000 0.920 328 V CB 1.444 33.267 31.823 0.001 0.000 1.014 328 V HN 0.982 nan 8.190 nan 0.000 0.425 329 V N 4.111 124.093 119.914 0.114 0.000 2.240 329 V HA 0.255 4.110 4.120 -0.441 0.000 0.265 329 V C 1.512 177.647 176.094 0.068 0.000 1.073 329 V CA 0.592 62.971 62.300 0.132 0.000 0.857 329 V CB 0.200 32.179 31.823 0.261 0.000 1.114 329 V HN 1.166 nan 8.190 nan 0.000 0.469 330 S N 1.636 117.367 115.700 0.052 0.000 2.515 330 S HA 0.056 4.262 4.470 -0.441 0.000 0.231 330 S C 0.610 175.222 174.600 0.020 0.000 0.987 330 S CA 0.282 58.500 58.200 0.030 0.000 0.936 330 S CB 0.014 63.232 63.200 0.031 0.000 0.766 330 S HN 0.655 nan 8.310 nan 0.000 0.528 331 E N 2.479 122.691 120.200 0.020 0.000 2.146 331 E HA 0.226 4.311 4.350 -0.441 0.000 0.282 331 E C -0.279 176.305 176.600 -0.028 0.000 0.989 331 E CA -0.272 56.131 56.400 0.005 0.000 0.799 331 E CB 0.850 30.561 29.700 0.018 0.000 1.088 331 E HN 0.488 nan 8.360 nan 0.000 0.397 332 E N 4.418 124.593 120.200 -0.041 0.000 2.708 332 E HA -0.060 4.026 4.350 -0.441 0.000 0.260 332 E C -1.770 174.781 176.600 -0.081 0.000 0.937 332 E CA -0.748 55.605 56.400 -0.079 0.000 0.953 332 E CB 0.389 30.056 29.700 -0.054 0.000 0.915 332 E HN 0.171 nan 8.360 nan 0.000 0.487 333 P HA 0.123 nan 4.420 nan 0.000 0.271 333 P C -0.350 176.646 177.300 -0.505 0.000 1.216 333 P CA 0.290 63.221 63.100 -0.280 0.000 0.776 333 P CB 0.524 32.056 31.700 -0.281 0.000 0.881 334 I N 2.996 123.300 120.570 -0.444 0.000 2.499 334 I HA 0.319 4.224 4.170 -0.441 0.000 0.296 334 I C 0.069 175.934 176.117 -0.421 0.000 0.992 334 I CA -0.575 60.546 61.300 -0.297 0.000 1.297 334 I CB 0.596 38.605 38.000 0.015 0.000 1.410 334 I HN 0.373 nan 8.210 nan 0.000 0.507 335 Y N 4.745 125.111 120.300 0.110 0.000 2.644 335 Y HA 0.670 4.953 4.550 -0.444 0.000 0.338 335 Y C -0.500 175.391 175.900 -0.014 0.000 1.119 335 Y CA -1.038 57.108 58.100 0.077 0.000 1.060 335 Y CB 2.136 40.608 38.460 0.020 0.000 1.294 335 Y HN 0.200 nan 8.280 nan 0.000 0.472 336 I N 2.117 122.771 120.570 0.141 0.000 2.548 336 I HA 0.384 4.290 4.170 -0.441 0.000 0.287 336 I C -1.466 174.615 176.117 -0.059 0.000 1.103 336 I CA -0.852 60.422 61.300 -0.043 0.000 1.049 336 I CB 1.905 39.801 38.000 -0.174 0.000 1.232 336 I HN 0.191 nan 8.210 nan 0.000 0.429 337 V N 6.740 126.579 119.914 -0.125 0.000 2.483 337 V HA 0.612 4.467 4.120 -0.441 0.000 0.295 337 V C 0.017 175.964 176.094 -0.245 0.000 1.035 337 V CA -0.500 61.690 62.300 -0.183 0.000 0.896 337 V CB 1.827 33.473 31.823 -0.296 0.000 0.986 337 V HN 0.648 nan 8.190 nan 0.000 0.447 338 I N 0.079 120.465 120.570 -0.307 0.000 3.191 338 I HA 0.653 4.559 4.170 -0.441 0.000 0.313 338 I C -0.039 175.618 176.117 -0.766 0.000 1.193 338 I CA -1.010 59.988 61.300 -0.504 0.000 0.968 338 I CB 1.983 39.820 38.000 -0.271 0.000 1.262 338 I HN 0.727 nan 8.210 nan 0.000 0.456 339 E N 1.865 121.456 120.200 -1.016 0.000 2.436 339 E HA -0.067 4.019 4.350 -0.441 0.000 0.262 339 E C -1.802 174.725 176.600 -0.123 0.000 1.063 339 E CA -0.075 55.985 56.400 -0.566 0.000 0.944 339 E CB 0.677 30.210 29.700 -0.278 0.000 0.950 339 E HN 0.605 nan 8.360 nan 0.000 0.444 340 Y N 3.981 124.230 120.300 -0.085 0.000 2.330 340 Y HA 0.269 4.557 4.550 -0.436 0.000 0.336 340 Y C -0.625 175.267 175.900 -0.012 0.000 1.036 340 Y CA -1.057 57.026 58.100 -0.028 0.000 1.125 340 Y CB 1.108 39.584 38.460 0.027 0.000 1.194 340 Y HN 0.433 nan 8.280 nan 0.000 0.469 341 M N 6.062 125.254 119.600 -0.680 0.000 2.044 341 M HA 0.160 4.375 4.480 -0.441 0.000 0.333 341 M C 1.109 176.935 176.300 -0.790 0.000 1.004 341 M CA -0.258 54.713 55.300 -0.548 0.000 0.954 341 M CB 1.001 33.429 32.600 -0.288 0.000 1.468 341 M HN 0.853 nan 8.290 nan 0.000 0.414 342 S N 2.426 117.775 115.700 -0.585 0.000 2.399 342 S HA -0.053 4.152 4.470 -0.441 0.000 0.231 342 S C 1.158 175.649 174.600 -0.182 0.000 1.022 342 S CA 0.926 58.896 58.200 -0.383 0.000 0.983 342 S CB 0.064 63.233 63.200 -0.051 0.000 0.803 342 S HN 0.576 nan 8.310 nan 0.000 0.480 343 K N 1.779 122.076 120.400 -0.172 0.000 2.410 343 K HA 0.321 4.376 4.320 -0.441 0.000 0.200 343 K C 1.369 177.958 176.600 -0.019 0.000 1.023 343 K CA 0.495 56.745 56.287 -0.062 0.000 1.149 343 K CB -0.255 32.136 32.500 -0.181 0.000 0.859 343 K HN 0.549 nan 8.250 nan 0.000 0.514 344 G N 1.600 110.349 108.800 -0.085 0.000 2.601 344 G HA2 -0.311 3.384 3.960 -0.441 0.000 0.261 344 G HA3 -0.311 3.384 3.960 -0.441 0.000 0.261 344 G C -0.126 174.759 174.900 -0.024 0.000 1.289 344 G CA 0.072 45.151 45.100 -0.036 0.000 0.920 344 G HN 0.336 nan 8.290 nan 0.000 0.571 345 S N -0.761 114.950 115.700 0.018 0.000 2.564 345 S HA 0.346 4.551 4.470 -0.441 0.000 0.278 345 S C 1.665 176.303 174.600 0.064 0.000 1.333 345 S CA 0.432 58.644 58.200 0.021 0.000 1.048 345 S CB 1.220 64.433 63.200 0.023 0.000 0.900 345 S HN 1.806 nan 8.310 nan 0.000 0.505 346 L N 4.662 125.909 121.223 0.040 0.000 2.079 346 L HA -0.019 4.057 4.340 -0.441 0.000 0.210 346 L C 2.055 179.004 176.870 0.132 0.000 1.081 346 L CA 1.794 56.687 54.840 0.088 0.000 0.752 346 L CB -0.927 41.159 42.059 0.044 0.000 0.896 346 L HN 0.853 nan 8.230 nan 0.000 0.433 347 L N -0.569 120.706 121.223 0.086 0.000 2.017 347 L HA -0.202 3.873 4.340 -0.441 0.000 0.208 347 L C 2.021 178.944 176.870 0.088 0.000 1.073 347 L CA 1.931 56.821 54.840 0.084 0.000 0.745 347 L CB -0.995 41.095 42.059 0.052 0.000 0.894 347 L HN 0.306 nan 8.230 nan 0.000 0.432 348 D N -1.049 119.405 120.400 0.090 0.000 2.117 348 D HA -0.222 4.153 4.640 -0.441 0.000 0.197 348 D C 2.046 178.405 176.300 0.098 0.000 0.987 348 D CA 1.372 55.419 54.000 0.078 0.000 0.829 348 D CB -0.392 40.454 40.800 0.076 0.000 0.961 348 D HN 0.351 nan 8.370 nan 0.000 0.460 349 F N 1.075 121.030 119.950 0.008 0.000 2.126 349 F HA -0.136 4.126 4.527 -0.442 0.000 0.299 349 F C 2.176 177.986 175.800 0.017 0.000 1.096 349 F CA 1.126 59.134 58.000 0.013 0.000 1.255 349 F CB -0.202 38.804 39.000 0.010 0.000 0.997 349 F HN -0.091 nan 8.300 nan 0.000 0.479 350 L N 0.246 121.553 121.223 0.139 0.000 2.141 350 L HA -0.208 3.868 4.340 -0.441 0.000 0.209 350 L C 2.323 179.180 176.870 -0.020 0.000 1.094 350 L CA 1.746 56.626 54.840 0.067 0.000 0.763 350 L CB -0.536 41.582 42.059 0.098 0.000 0.908 350 L HN 0.201 nan 8.230 nan 0.000 0.437 351 K N -0.603 119.786 120.400 -0.018 0.000 2.354 351 K HA 0.165 4.221 4.320 -0.441 0.000 0.194 351 K C 1.032 177.590 176.600 -0.070 0.000 1.038 351 K CA 0.306 56.572 56.287 -0.035 0.000 1.052 351 K CB 0.162 32.660 32.500 -0.002 0.000 0.861 351 K HN 0.102 nan 8.250 nan 0.000 0.535 352 G N 1.665 110.404 108.800 -0.102 0.000 2.570 352 G HA2 -0.029 3.667 3.960 -0.441 0.000 0.276 352 G HA3 -0.029 3.667 3.960 -0.441 0.000 0.276 352 G C 0.145 174.943 174.900 -0.170 0.000 1.346 352 G CA -0.353 44.672 45.100 -0.126 0.000 1.034 352 G HN 0.208 nan 8.290 nan 0.000 0.512 353 E N -0.773 119.345 120.200 -0.137 0.000 2.110 353 E HA -0.130 3.955 4.350 -0.441 0.000 0.193 353 E C 2.676 179.223 176.600 -0.089 0.000 0.988 353 E CA 1.249 57.593 56.400 -0.093 0.000 0.804 353 E CB -0.104 29.578 29.700 -0.030 0.000 0.745 353 E HN 0.469 nan 8.360 nan 0.000 0.458 354 M N -0.497 118.982 119.600 -0.201 0.000 2.319 354 M HA 0.012 4.228 4.480 -0.441 0.000 0.265 354 M C 2.406 178.558 176.300 -0.248 0.000 1.068 354 M CA 1.178 56.358 55.300 -0.199 0.000 1.118 354 M CB -0.469 31.870 32.600 -0.435 0.000 1.395 354 M HN 0.156 nan 8.290 nan 0.000 0.435 355 G N 2.768 111.338 108.800 -0.385 0.000 2.469 355 G HA2 -0.297 3.398 3.960 -0.441 0.000 0.219 355 G HA3 -0.297 3.398 3.960 -0.441 0.000 0.219 355 G C 1.563 176.369 174.900 -0.157 0.000 1.150 355 G CA 1.609 46.568 45.100 -0.235 0.000 0.763 355 G HN 0.653 nan 8.290 nan 0.000 0.561 356 K N -0.530 119.715 120.400 -0.257 0.000 2.360 356 K HA -0.032 4.023 4.320 -0.441 0.000 0.201 356 K C 1.608 177.971 176.600 -0.396 0.000 1.046 356 K CA 1.204 57.278 56.287 -0.356 0.000 0.945 356 K CB -0.390 31.828 32.500 -0.470 0.000 0.750 356 K HN 0.466 nan 8.250 nan 0.000 0.464 357 Y N 1.143 121.425 120.300 -0.030 0.000 2.457 357 Y HA 0.283 4.568 4.550 -0.442 0.000 0.263 357 Y C 0.268 176.179 175.900 0.018 0.000 1.164 357 Y CA -0.806 57.291 58.100 -0.004 0.000 1.274 357 Y CB 0.170 38.627 38.460 -0.006 0.000 1.097 357 Y HN -0.131 nan 8.280 nan 0.000 0.523 358 L N 2.408 123.704 121.223 0.122 0.000 2.499 358 L HA 0.070 4.145 4.340 -0.441 0.000 0.273 358 L C 0.328 177.254 176.870 0.093 0.000 1.195 358 L CA 0.223 55.133 54.840 0.115 0.000 0.882 358 L CB 0.215 42.340 42.059 0.110 0.000 1.133 358 L HN 0.134 nan 8.230 nan 0.000 0.483 359 R N 1.896 122.453 120.500 0.095 0.000 2.923 359 R HA 0.271 4.347 4.340 -0.441 0.000 0.252 359 R C 0.750 177.094 176.300 0.073 0.000 1.130 359 R CA -1.053 55.106 56.100 0.100 0.000 1.043 359 R CB 0.655 31.030 30.300 0.126 0.000 1.205 359 R HN 0.376 nan 8.270 nan 0.000 0.495 360 L N 2.430 123.707 121.223 0.091 0.000 2.010 360 L HA -0.181 3.895 4.340 -0.441 0.000 0.219 360 L C -0.930 175.968 176.870 0.047 0.000 1.077 360 L CA 2.403 57.280 54.840 0.062 0.000 0.773 360 L CB -1.192 40.914 42.059 0.079 0.000 0.892 360 L HN 0.524 nan 8.230 nan 0.000 0.436 361 P HA -0.172 nan 4.420 nan 0.000 0.218 361 P C 1.355 178.647 177.300 -0.012 0.000 1.148 361 P CA 1.376 64.331 63.100 -0.242 0.000 0.822 361 P CB 0.035 31.429 31.700 -0.510 0.000 0.784 362 Q N -1.205 118.598 119.800 0.006 0.000 2.212 362 Q HA 0.047 4.122 4.340 -0.441 0.000 0.199 362 Q C 2.071 178.109 176.000 0.063 0.000 0.950 362 Q CA 0.951 56.780 55.803 0.044 0.000 0.863 362 Q CB -0.813 27.965 28.738 0.067 0.000 0.944 362 Q HN 0.233 nan 8.270 nan 0.000 0.465 363 L N -0.830 120.430 121.223 0.062 0.000 2.156 363 L HA -0.085 3.990 4.340 -0.441 0.000 0.208 363 L C 1.998 178.888 176.870 0.033 0.000 1.095 363 L CA 0.481 55.352 54.840 0.051 0.000 0.770 363 L CB -0.280 41.803 42.059 0.041 0.000 0.914 363 L HN 0.070 nan 8.230 nan 0.000 0.439 364 V N -0.005 119.937 119.914 0.046 0.000 2.379 364 V HA -0.298 3.558 4.120 -0.441 0.000 0.245 364 V C 2.122 178.253 176.094 0.060 0.000 1.044 364 V CA 2.108 64.412 62.300 0.008 0.000 1.036 364 V CB -0.353 31.448 31.823 -0.038 0.000 0.664 364 V HN 0.479 nan 8.190 nan 0.000 0.453 365 D N -0.309 120.147 120.400 0.094 0.000 2.149 365 D HA -0.228 4.147 4.640 -0.441 0.000 0.198 365 D C 2.161 178.503 176.300 0.069 0.000 0.990 365 D CA 1.626 55.674 54.000 0.081 0.000 0.839 365 D CB -0.088 40.753 40.800 0.068 0.000 0.948 365 D HN 0.398 nan 8.370 nan 0.000 0.460 366 M N -0.127 119.510 119.600 0.062 0.000 2.229 366 M HA -0.036 4.179 4.480 -0.441 0.000 0.264 366 M C 2.341 178.699 176.300 0.098 0.000 1.063 366 M CA 1.208 56.543 55.300 0.059 0.000 1.114 366 M CB -0.124 32.504 32.600 0.045 0.000 1.387 366 M HN 0.106 nan 8.290 nan 0.000 0.420 367 A N 0.756 123.642 122.820 0.110 0.000 1.873 367 A HA 0.024 4.080 4.320 -0.441 0.000 0.215 367 A C 2.452 180.219 177.584 0.306 0.000 1.186 367 A CA 1.694 53.859 52.037 0.212 0.000 0.616 367 A CB -0.946 18.134 19.000 0.134 0.000 0.823 367 A HN 0.456 nan 8.150 nan 0.000 0.442 368 A N -0.490 122.440 122.820 0.183 0.000 1.927 368 A HA -0.303 3.753 4.320 -0.441 0.000 0.220 368 A C 2.136 179.793 177.584 0.121 0.000 1.185 368 A CA 2.009 54.129 52.037 0.138 0.000 0.639 368 A CB -0.631 18.425 19.000 0.093 0.000 0.820 368 A HN 0.691 nan 8.150 nan 0.000 0.451 369 Q N -0.938 118.930 119.800 0.114 0.000 2.083 369 Q HA -0.023 4.052 4.340 -0.441 0.000 0.198 369 Q C 2.090 178.152 176.000 0.104 0.000 0.969 369 Q CA 1.328 57.188 55.803 0.095 0.000 0.838 369 Q CB -0.260 28.519 28.738 0.068 0.000 0.900 369 Q HN 0.748 nan 8.270 nan 0.000 0.436 370 I N 0.952 121.608 120.570 0.144 0.000 2.179 370 I HA -0.296 3.609 4.170 -0.441 0.000 0.242 370 I C 2.466 178.616 176.117 0.054 0.000 1.088 370 I CA 1.181 62.574 61.300 0.154 0.000 1.357 370 I CB -0.446 37.731 38.000 0.295 0.000 1.051 370 I HN 0.147 nan 8.210 nan 0.000 0.409 371 A N -0.310 122.543 122.820 0.055 0.000 1.940 371 A HA -0.270 3.785 4.320 -0.441 0.000 0.219 371 A C 2.493 180.036 177.584 -0.068 0.000 1.176 371 A CA 2.322 54.274 52.037 -0.142 0.000 0.631 371 A CB -0.892 18.038 19.000 -0.116 0.000 0.814 371 A HN 0.428 nan 8.150 nan 0.000 0.446 372 S N -0.733 114.975 115.700 0.014 0.000 2.383 372 S HA -0.005 4.200 4.470 -0.441 0.000 0.227 372 S C 1.975 176.561 174.600 -0.022 0.000 1.026 372 S CA 1.686 59.915 58.200 0.049 0.000 0.981 372 S CB -0.577 62.699 63.200 0.126 0.000 0.818 372 S HN 0.678 nan 8.310 nan 0.000 0.472 373 G N 1.066 109.849 108.800 -0.028 0.000 2.394 373 G HA2 -0.065 3.630 3.960 -0.441 0.000 0.215 373 G HA3 -0.065 3.630 3.960 -0.441 0.000 0.215 373 G C 1.458 176.250 174.900 -0.180 0.000 1.165 373 G CA 0.664 45.711 45.100 -0.088 0.000 0.784 373 G HN 0.420 nan 8.290 nan 0.000 0.535 374 M N 1.203 120.609 119.600 -0.323 0.000 2.254 374 M HA 0.167 4.382 4.480 -0.441 0.000 0.265 374 M C 2.950 178.940 176.300 -0.516 0.000 1.066 374 M CA 0.935 55.844 55.300 -0.652 0.000 1.123 374 M CB -1.041 30.646 32.600 -1.522 0.000 1.388 374 M HN 0.306 nan 8.290 nan 0.000 0.425 375 A N -0.725 121.942 122.820 -0.255 0.000 1.978 375 A HA -0.226 3.829 4.320 -0.441 0.000 0.220 375 A C 2.124 179.685 177.584 -0.038 0.000 1.170 375 A CA 1.427 53.451 52.037 -0.021 0.000 0.636 375 A CB -1.054 17.980 19.000 0.057 0.000 0.810 375 A HN 0.527 nan 8.150 nan 0.000 0.448 376 Y N 0.513 120.657 120.300 -0.260 0.000 2.163 376 Y HA -0.152 4.128 4.550 -0.451 0.000 0.288 376 Y C 2.281 178.101 175.900 -0.134 0.000 1.136 376 Y CA 1.851 59.790 58.100 -0.269 0.000 1.147 376 Y CB -0.470 37.598 38.460 -0.654 0.000 0.987 376 Y HN 0.045 nan 8.280 nan 0.000 0.509 377 V N 1.107 120.913 119.914 -0.179 0.000 2.282 377 V HA -0.381 3.474 4.120 -0.441 0.000 0.249 377 V C 2.401 178.456 176.094 -0.066 0.000 1.057 377 V CA 2.407 64.633 62.300 -0.124 0.000 1.032 377 V CB -0.845 30.983 31.823 0.009 0.000 0.645 377 V HN 0.557 nan 8.190 nan 0.000 0.447 378 E N 0.711 120.886 120.200 -0.042 0.000 2.038 378 E HA -0.285 3.800 4.350 -0.441 0.000 0.195 378 E C 2.392 178.997 176.600 0.008 0.000 1.000 378 E CA 1.922 58.352 56.400 0.050 0.000 0.803 378 E CB -0.164 29.620 29.700 0.140 0.000 0.750 378 E HN 0.732 nan 8.360 nan 0.000 0.448 379 R N -0.387 120.083 120.500 -0.049 0.000 2.236 379 R HA 0.009 4.084 4.340 -0.441 0.000 0.208 379 R C 1.729 177.977 176.300 -0.086 0.000 1.036 379 R CA 0.733 56.804 56.100 -0.048 0.000 1.001 379 R CB -0.090 30.198 30.300 -0.021 0.000 0.896 379 R HN 0.227 nan 8.270 nan 0.000 0.464 380 M N 1.241 120.739 119.600 -0.171 0.000 2.618 380 M HA 0.063 4.278 4.480 -0.441 0.000 0.240 380 M C -0.357 176.021 176.300 0.129 0.000 1.123 380 M CA 0.533 55.786 55.300 -0.078 0.000 1.060 380 M CB -1.042 31.377 32.600 -0.301 0.000 1.535 380 M HN 0.259 nan 8.290 nan 0.000 0.507 381 N N -0.681 118.054 118.700 0.058 0.000 2.754 381 N HA -0.219 4.256 4.740 -0.441 0.000 0.248 381 N C -1.113 174.364 175.510 -0.054 0.000 1.093 381 N CA 0.383 53.435 53.050 0.005 0.000 0.699 381 N CB -1.649 36.805 38.487 -0.055 0.000 1.016 381 N HN 0.307 nan 8.380 nan 0.000 0.552 382 Y N -0.726 119.556 120.300 -0.029 0.000 2.568 382 Y HA 0.739 5.021 4.550 -0.446 0.000 0.327 382 Y C 0.705 176.637 175.900 0.054 0.000 1.163 382 Y CA -0.831 57.273 58.100 0.007 0.000 1.219 382 Y CB 1.255 39.717 38.460 0.002 0.000 1.308 382 Y HN -0.171 nan 8.280 nan 0.000 0.503 383 V N 1.173 121.226 119.914 0.233 0.000 2.656 383 V HA 0.157 4.012 4.120 -0.441 0.000 0.307 383 V C 0.375 176.597 176.094 0.212 0.000 1.051 383 V CA -0.721 61.703 62.300 0.207 0.000 0.893 383 V CB 1.600 33.519 31.823 0.161 0.000 0.999 383 V HN 0.892 nan 8.190 nan 0.000 0.426 384 H N 3.610 122.754 119.070 0.123 0.000 2.344 384 H HA 0.151 4.630 4.556 -0.129 0.000 0.307 384 H C 1.519 176.865 175.328 0.030 0.000 1.057 384 H CA 1.892 57.960 56.048 0.035 0.000 1.373 384 H CB 0.474 30.201 29.762 -0.058 0.000 1.421 384 H HN 0.730 nan 8.280 nan 0.000 0.532 385 R N -1.044 119.647 120.500 0.319 0.000 3.405 385 R HA -0.153 3.922 4.340 -0.441 0.000 0.458 385 R C -0.496 176.031 176.300 0.378 0.000 0.589 385 R CA 1.272 57.520 56.100 0.245 0.000 1.480 385 R CB -1.334 28.913 30.300 -0.088 0.000 2.107 385 R HN 0.316 nan 8.270 nan 0.000 0.379 386 D N 0.268 120.960 120.400 0.486 0.000 2.992 386 D HA 0.159 4.534 4.640 -0.441 0.000 0.372 386 D C -1.204 175.143 176.300 0.078 0.000 1.374 386 D CA -0.382 53.810 54.000 0.320 0.000 0.769 386 D CB 0.413 41.353 40.800 0.233 0.000 1.215 386 D HN 0.014 nan 8.370 nan 0.000 0.473 387 L N 2.514 123.729 121.223 -0.012 0.000 2.410 387 L HA 0.421 4.496 4.340 -0.441 0.000 0.273 387 L C 0.095 176.972 176.870 0.013 0.000 1.144 387 L CA 0.757 55.497 54.840 -0.167 0.000 0.863 387 L CB -0.159 41.910 42.059 0.017 0.000 1.140 387 L HN 0.314 nan 8.230 nan 0.000 0.463 388 R N 3.575 124.024 120.500 -0.085 0.000 2.828 388 R HA 0.438 4.514 4.340 -0.441 0.000 0.280 388 R C 0.028 176.282 176.300 -0.077 0.000 1.020 388 R CA -0.321 55.718 56.100 -0.101 0.000 0.855 388 R CB 0.038 29.919 30.300 -0.699 0.000 1.278 388 R HN 0.403 nan 8.270 nan 0.000 0.495 389 A N 0.925 123.758 122.820 0.022 0.000 1.997 389 A HA -0.156 3.899 4.320 -0.441 0.000 0.221 389 A C 2.052 179.621 177.584 -0.024 0.000 1.172 389 A CA 2.468 54.523 52.037 0.031 0.000 0.645 389 A CB -0.773 18.287 19.000 0.100 0.000 0.813 389 A HN 0.867 nan 8.150 nan 0.000 0.454 390 A N -0.917 121.846 122.820 -0.095 0.000 2.119 390 A HA -0.019 4.037 4.320 -0.441 0.000 0.216 390 A C 1.504 179.046 177.584 -0.070 0.000 1.152 390 A CA 1.223 53.209 52.037 -0.085 0.000 0.708 390 A CB -0.255 18.658 19.000 -0.145 0.000 0.805 390 A HN 0.484 nan 8.150 nan 0.000 0.460 391 N N -0.225 118.420 118.700 -0.092 0.000 2.203 391 N HA 0.198 4.673 4.740 -0.441 0.000 0.207 391 N C -0.466 175.002 175.510 -0.069 0.000 1.130 391 N CA 0.177 53.180 53.050 -0.078 0.000 0.861 391 N CB 0.592 39.014 38.487 -0.109 0.000 1.005 391 N HN 0.264 nan 8.380 nan 0.000 0.507 392 I N 1.467 122.008 120.570 -0.049 0.000 2.412 392 I HA 0.343 4.248 4.170 -0.441 0.000 0.296 392 I C 0.202 176.299 176.117 -0.032 0.000 0.987 392 I CA -0.585 60.695 61.300 -0.033 0.000 1.180 392 I CB 1.658 39.649 38.000 -0.015 0.000 1.340 392 I HN -0.241 nan 8.210 nan 0.000 0.455 393 L N 5.580 126.778 121.223 -0.041 0.000 2.334 393 L HA 0.587 4.663 4.340 -0.441 0.000 0.275 393 L C -0.358 176.445 176.870 -0.112 0.000 1.036 393 L CA -0.945 53.852 54.840 -0.072 0.000 0.807 393 L CB 2.038 44.051 42.059 -0.077 0.000 1.231 393 L HN 0.227 nan 8.230 nan 0.000 0.438 394 V N 1.410 121.222 119.914 -0.170 0.000 2.483 394 V HA 0.677 4.532 4.120 -0.441 0.000 0.295 394 V C 0.561 176.505 176.094 -0.251 0.000 1.035 394 V CA -0.395 61.746 62.300 -0.265 0.000 0.896 394 V CB 1.387 32.911 31.823 -0.498 0.000 0.986 394 V HN 0.927 nan 8.190 nan 0.000 0.447 395 G N 2.359 111.030 108.800 -0.215 0.000 2.971 395 G HA2 0.589 4.285 3.960 -0.441 0.000 0.235 395 G HA3 0.589 4.285 3.960 -0.441 0.000 0.235 395 G C -0.805 174.009 174.900 -0.144 0.000 1.351 395 G CA -0.449 44.551 45.100 -0.167 0.000 1.039 395 G HN 0.596 nan 8.290 nan 0.000 0.563 396 E N -0.850 119.303 120.200 -0.080 0.000 2.349 396 E HA 0.292 4.377 4.350 -0.441 0.000 0.265 396 E C 0.502 177.074 176.600 -0.046 0.000 1.064 396 E CA 0.237 56.610 56.400 -0.046 0.000 0.886 396 E CB 0.709 30.406 29.700 -0.005 0.000 1.036 396 E HN 0.532 nan 8.360 nan 0.000 0.413 397 N N 2.534 121.216 118.700 -0.030 0.000 2.829 397 N HA -0.229 4.246 4.740 -0.441 0.000 0.250 397 N C -0.490 174.997 175.510 -0.038 0.000 1.090 397 N CA 1.060 54.098 53.050 -0.019 0.000 0.781 397 N CB -1.335 37.145 38.487 -0.011 0.000 1.124 397 N HN 0.630 nan 8.380 nan 0.000 0.559 398 L N -3.180 117.992 121.223 -0.084 0.000 4.496 398 L HA -0.265 3.810 4.340 -0.441 0.000 0.419 398 L C -0.240 176.568 176.870 -0.104 0.000 1.139 398 L CA 0.592 55.360 54.840 -0.121 0.000 0.975 398 L CB -1.848 40.188 42.059 -0.038 0.000 2.099 398 L HN 0.149 nan 8.230 nan 0.000 0.818 399 V N 0.075 119.932 119.914 -0.094 0.000 2.673 399 V HA -0.027 3.828 4.120 -0.441 0.000 0.303 399 V C 0.803 176.844 176.094 -0.089 0.000 1.046 399 V CA 0.437 62.697 62.300 -0.068 0.000 1.126 399 V CB 1.191 32.980 31.823 -0.057 0.000 0.934 399 V HN 0.376 nan 8.190 nan 0.000 0.487 400 C N 6.050 125.320 119.300 -0.050 0.000 2.408 400 C HA 0.615 4.810 4.460 -0.441 0.000 0.321 400 C C 0.009 174.995 174.990 -0.007 0.000 1.245 400 C CA -1.246 57.746 59.018 -0.043 0.000 1.523 400 C CB 0.904 28.634 27.740 -0.018 0.000 2.178 400 C HN 0.876 nan 8.230 nan 0.000 0.488 401 K N 2.146 122.540 120.400 -0.011 0.000 2.427 401 K HA 0.580 4.635 4.320 -0.441 0.000 0.252 401 K C -1.033 175.590 176.600 0.039 0.000 0.931 401 K CA -0.622 55.680 56.287 0.026 0.000 0.793 401 K CB 2.131 34.642 32.500 0.018 0.000 1.211 401 K HN 0.411 nan 8.250 nan 0.000 0.426 402 V N 2.282 122.242 119.914 0.076 0.000 2.585 402 V HA 0.283 4.139 4.120 -0.441 0.000 0.296 402 V C 0.291 176.479 176.094 0.157 0.000 1.035 402 V CA 0.272 62.611 62.300 0.064 0.000 1.084 402 V CB 0.687 32.558 31.823 0.080 0.000 0.953 402 V HN 0.973 nan 8.190 nan 0.000 0.483 403 A N 3.344 126.187 122.820 0.038 0.000 2.524 403 A HA 0.707 4.762 4.320 -0.441 0.000 0.289 403 A C -0.002 177.545 177.584 -0.061 0.000 1.248 403 A CA -0.177 51.913 52.037 0.089 0.000 0.712 403 A CB 1.116 20.151 19.000 0.059 0.000 1.312 403 A HN 0.832 nan 8.150 nan 0.000 0.441 404 D N -1.342 119.060 120.400 0.005 0.000 2.990 404 D HA -0.140 4.236 4.640 -0.441 0.000 0.245 404 D C -0.653 175.492 176.300 -0.257 0.000 1.120 404 D CA 0.556 54.514 54.000 -0.070 0.000 0.838 404 D CB -1.011 39.764 40.800 -0.041 0.000 1.000 404 D HN 0.456 nan 8.370 nan 0.000 0.420 405 F N -0.033 119.799 119.950 -0.197 0.000 2.725 405 F HA 0.224 4.584 4.527 -0.278 0.000 0.303 405 F C 2.436 178.075 175.800 -0.268 0.000 1.167 405 F CA 0.389 58.199 58.000 -0.316 0.000 1.403 405 F CB 0.187 39.035 39.000 -0.254 0.000 1.077 405 F HN 0.342 nan 8.300 nan 0.000 0.537 406 G N 0.751 109.466 108.800 -0.141 0.000 2.597 406 G HA2 -0.280 3.415 3.960 -0.441 0.000 0.222 406 G HA3 -0.280 3.415 3.960 -0.441 0.000 0.222 406 G C 1.431 176.260 174.900 -0.117 0.000 1.135 406 G CA 1.258 46.260 45.100 -0.165 0.000 0.759 406 G HN 0.464 nan 8.290 nan 0.000 0.595 407 L N 0.181 121.330 121.223 -0.124 0.000 2.766 407 L HA 0.469 4.544 4.340 -0.441 0.000 0.242 407 L C 1.386 178.209 176.870 -0.080 0.000 1.136 407 L CA -0.302 54.492 54.840 -0.078 0.000 0.933 407 L CB 0.258 42.304 42.059 -0.022 0.000 1.241 407 L HN 0.193 nan 8.230 nan 0.000 0.522 408 A N 1.314 124.083 122.820 -0.085 0.000 2.520 408 A HA 0.445 4.500 4.320 -0.441 0.000 0.245 408 A C 0.047 177.690 177.584 0.098 0.000 1.072 408 A CA 0.224 52.274 52.037 0.021 0.000 0.761 408 A CB 0.120 19.230 19.000 0.183 0.000 1.004 408 A HN 0.168 nan 8.150 nan 0.000 0.499 409 R N 1.275 121.837 120.500 0.103 0.000 2.750 409 R HA 0.425 4.500 4.340 -0.441 0.000 0.281 409 R C -0.998 175.257 176.300 -0.074 0.000 0.972 409 R CA -1.217 54.906 56.100 0.038 0.000 0.912 409 R CB 1.360 31.647 30.300 -0.023 0.000 1.187 409 R HN 0.651 nan 8.270 nan 0.000 0.464 410 L N 2.976 124.004 121.223 -0.326 0.000 2.453 410 L HA 0.215 4.290 4.340 -0.441 0.000 0.272 410 L C 0.158 176.860 176.870 -0.280 0.000 1.182 410 L CA 0.274 54.724 54.840 -0.649 0.000 0.858 410 L CB 0.192 41.890 42.059 -0.602 0.000 1.120 410 L HN 0.489 nan 8.230 nan 0.000 0.474 411 I N 5.094 125.527 120.570 -0.229 0.000 2.664 411 I HA -0.012 3.894 4.170 -0.441 0.000 0.284 411 I C 0.479 176.545 176.117 -0.085 0.000 1.154 411 I CA 0.282 61.523 61.300 -0.098 0.000 1.402 411 I CB -0.056 37.912 38.000 -0.052 0.000 1.395 411 I HN 0.690 nan 8.210 nan 0.000 0.545 424 F N 3.137 123.154 119.950 0.113 0.000 2.427 424 F HA 0.488 4.733 4.527 -0.471 0.000 0.346 424 F C -1.876 174.011 175.800 0.146 0.000 1.120 424 F CA -2.197 55.894 58.000 0.152 0.000 1.033 424 F CB 2.076 41.233 39.000 0.262 0.000 1.126 424 F HN 0.158 nan 8.300 nan 0.000 0.462 425 P HA -0.035 nan 4.420 nan 0.000 0.263 425 P C 0.915 178.419 177.300 0.340 0.000 1.247 425 P CA 0.172 63.443 63.100 0.285 0.000 0.876 425 P CB 0.540 32.417 31.700 0.295 0.000 0.928 426 I N 3.963 124.663 120.570 0.218 0.000 2.657 426 I HA -0.246 3.659 4.170 -0.441 0.000 0.261 426 I C 1.849 178.061 176.117 0.158 0.000 1.212 426 I CA 1.521 62.900 61.300 0.131 0.000 1.453 426 I CB -0.347 37.658 38.000 0.007 0.000 1.092 426 I HN 0.170 nan 8.210 nan 0.000 0.452 427 K N -0.669 119.879 120.400 0.246 0.000 2.147 427 K HA -0.164 3.891 4.320 -0.441 0.000 0.205 427 K C 1.777 178.486 176.600 0.183 0.000 1.049 427 K CA 1.665 58.059 56.287 0.178 0.000 0.936 427 K CB -0.257 32.296 32.500 0.088 0.000 0.722 427 K HN 0.473 nan 8.250 nan 0.000 0.446 428 W N 0.905 122.375 121.300 0.284 0.000 2.996 428 W HA 0.099 4.537 4.660 -0.369 0.000 0.270 428 W C 0.145 176.904 176.519 0.400 0.000 1.280 428 W CA 0.117 57.666 57.345 0.340 0.000 1.549 428 W CB 0.360 29.979 29.460 0.264 0.000 1.079 428 W HN -0.151 nan 8.180 nan 0.000 0.629 429 T N 1.560 116.368 114.554 0.423 0.000 2.806 429 T HA 0.477 4.562 4.350 -0.441 0.000 0.290 429 T C 0.326 174.856 174.700 -0.284 0.000 0.966 429 T CA -0.370 61.838 62.100 0.180 0.000 1.060 429 T CB 1.745 70.722 68.868 0.181 0.000 0.927 429 T HN -0.021 nan 8.240 nan 0.000 0.485 430 A N 5.763 128.235 122.820 -0.580 0.000 2.561 430 A HA 0.269 4.324 4.320 -0.441 0.000 0.234 430 A C -1.014 176.035 177.584 -0.893 0.000 1.055 430 A CA -0.951 50.315 52.037 -1.285 0.000 0.756 430 A CB -0.215 18.348 19.000 -0.728 0.000 0.986 430 A HN 0.539 nan 8.150 nan 0.000 0.505 431 P HA -0.270 nan 4.420 nan 0.000 0.217 431 P C 1.400 178.354 177.300 -0.576 0.000 1.162 431 P CA 1.904 64.627 63.100 -0.627 0.000 0.901 431 P CB 0.029 31.406 31.700 -0.537 0.000 0.793 432 E N -0.122 119.774 120.200 -0.507 0.000 2.268 432 E HA -0.113 3.972 4.350 -0.441 0.000 0.195 432 E C 1.680 178.003 176.600 -0.462 0.000 0.995 432 E CA 1.621 57.776 56.400 -0.409 0.000 0.836 432 E CB -0.882 28.714 29.700 -0.174 0.000 0.763 432 E HN 0.212 nan 8.360 nan 0.000 0.491 433 A N 1.365 123.809 122.820 -0.627 0.000 1.956 433 A HA 0.417 4.472 4.320 -0.441 0.000 0.212 433 A C 2.422 179.505 177.584 -0.835 0.000 1.188 433 A CA 1.075 52.506 52.037 -1.010 0.000 0.675 433 A CB -0.345 17.763 19.000 -1.486 0.000 0.845 433 A HN 0.350 nan 8.150 nan 0.000 0.455 434 A N -0.000 122.486 122.820 -0.556 0.000 1.898 434 A HA 0.047 4.103 4.320 -0.441 0.000 0.216 434 A C 2.142 179.565 177.584 -0.268 0.000 1.181 434 A CA 1.377 53.241 52.037 -0.290 0.000 0.620 434 A CB -0.515 18.355 19.000 -0.215 0.000 0.819 434 A HN 0.435 nan 8.150 nan 0.000 0.442 435 L N -2.434 118.508 121.223 -0.468 0.000 2.034 435 L HA -0.085 3.991 4.340 -0.441 0.000 0.203 435 L C 1.740 178.436 176.870 -0.290 0.000 1.074 435 L CA 1.114 55.611 54.840 -0.571 0.000 0.748 435 L CB -0.372 40.933 42.059 -1.257 0.000 0.905 435 L HN 0.485 nan 8.230 nan 0.000 0.439 436 Y N -0.554 119.670 120.300 -0.128 0.000 2.531 436 Y HA 0.370 4.657 4.550 -0.439 0.000 0.249 436 Y C 1.573 177.424 175.900 -0.081 0.000 1.168 436 Y CA -0.576 57.469 58.100 -0.091 0.000 1.226 436 Y CB -0.372 38.028 38.460 -0.100 0.000 1.177 436 Y HN 0.235 nan 8.280 nan 0.000 0.527 437 G N 1.469 110.263 108.800 -0.009 0.000 2.258 437 G HA2 -0.384 3.311 3.960 -0.441 0.000 0.274 437 G HA3 -0.384 3.311 3.960 -0.441 0.000 0.274 437 G C 0.560 175.462 174.900 0.003 0.000 1.021 437 G CA 0.031 45.154 45.100 0.039 0.000 0.798 437 G HN 0.421 nan 8.290 nan 0.000 0.507 438 R N -0.261 120.140 120.500 -0.164 0.000 3.710 438 R HA 0.336 4.411 4.340 -0.441 0.000 0.201 438 R C -0.271 175.876 176.300 -0.255 0.000 1.641 438 R CA -0.325 55.704 56.100 -0.119 0.000 1.390 438 R CB -0.187 30.079 30.300 -0.055 0.000 1.341 438 R HN 0.262 nan 8.270 nan 0.000 0.728 439 F N 0.934 120.836 119.950 -0.080 0.000 2.445 439 F HA 0.137 4.393 4.527 -0.451 0.000 0.359 439 F C 1.346 177.137 175.800 -0.014 0.000 1.101 439 F CA 0.085 58.043 58.000 -0.070 0.000 1.177 439 F CB 1.023 39.956 39.000 -0.111 0.000 1.110 439 F HN 0.251 nan 8.300 nan 0.000 0.522 440 T N -0.015 114.628 114.554 0.148 0.000 2.804 440 T HA 0.341 4.426 4.350 -0.441 0.000 0.290 440 T C 0.622 175.430 174.700 0.180 0.000 1.099 440 T CA -0.745 61.436 62.100 0.134 0.000 1.011 440 T CB 1.076 69.990 68.868 0.077 0.000 1.291 440 T HN 0.389 nan 8.240 nan 0.000 0.523 441 I N 0.785 121.459 120.570 0.175 0.000 2.399 441 I HA -0.078 3.827 4.170 -0.441 0.000 0.254 441 I C 1.872 178.137 176.117 0.247 0.000 1.146 441 I CA 1.549 62.998 61.300 0.249 0.000 1.412 441 I CB -0.241 37.900 38.000 0.234 0.000 1.076 441 I HN 0.501 nan 8.210 nan 0.000 0.432 442 K N 0.123 120.612 120.400 0.148 0.000 2.296 442 K HA 0.072 4.127 4.320 -0.441 0.000 0.200 442 K C 2.186 178.883 176.600 0.163 0.000 1.048 442 K CA 1.196 57.547 56.287 0.106 0.000 0.966 442 K CB -0.413 32.122 32.500 0.059 0.000 0.754 442 K HN 0.524 nan 8.250 nan 0.000 0.466 443 S N 1.122 116.918 115.700 0.161 0.000 2.395 443 S HA -0.080 4.126 4.470 -0.441 0.000 0.225 443 S C 1.443 176.242 174.600 0.332 0.000 1.027 443 S CA 0.727 59.028 58.200 0.168 0.000 0.965 443 S CB -0.163 63.026 63.200 -0.019 0.000 0.812 443 S HN 0.100 nan 8.310 nan 0.000 0.482 444 D N 1.930 122.548 120.400 0.363 0.000 2.149 444 D HA -0.066 4.309 4.640 -0.441 0.000 0.198 444 D C 2.038 178.675 176.300 0.562 0.000 0.990 444 D CA 0.924 55.210 54.000 0.476 0.000 0.839 444 D CB -0.557 40.539 40.800 0.493 0.000 0.948 444 D HN 0.301 nan 8.370 nan 0.000 0.460 445 V N 0.807 120.922 119.914 0.335 0.000 2.343 445 V HA -0.204 3.651 4.120 -0.441 0.000 0.247 445 V C 2.156 178.402 176.094 0.254 0.000 1.051 445 V CA 1.346 63.655 62.300 0.016 0.000 1.036 445 V CB -0.485 31.191 31.823 -0.244 0.000 0.654 445 V HN 0.404 nan 8.190 nan 0.000 0.451 446 W N 1.245 122.658 121.300 0.188 0.000 2.354 446 W HA -0.198 4.185 4.660 -0.461 0.000 0.315 446 W C 2.494 179.254 176.519 0.403 0.000 1.206 446 W CA 2.078 59.600 57.345 0.295 0.000 1.290 446 W CB -0.634 28.970 29.460 0.240 0.000 1.152 446 W HN 0.331 nan 8.180 nan 0.000 0.489 447 S N 0.792 116.918 115.700 0.711 0.000 2.400 447 S HA -0.238 3.967 4.470 -0.441 0.000 0.232 447 S C 1.545 176.434 174.600 0.482 0.000 1.025 447 S CA 1.654 60.231 58.200 0.628 0.000 0.993 447 S CB -0.970 62.571 63.200 0.570 0.000 0.808 447 S HN 0.333 nan 8.310 nan 0.000 0.478 448 F N 2.475 122.612 119.950 0.312 0.000 2.146 448 F HA 0.053 4.296 4.527 -0.473 0.000 0.298 448 F C 2.292 178.147 175.800 0.092 0.000 1.096 448 F CA 1.073 59.212 58.000 0.231 0.000 1.275 448 F CB -0.955 38.225 39.000 0.300 0.000 1.008 448 F HN 0.214 nan 8.300 nan 0.000 0.480 449 G N 1.217 110.028 108.800 0.018 0.000 2.440 449 G HA2 -0.255 3.440 3.960 -0.441 0.000 0.218 449 G HA3 -0.255 3.440 3.960 -0.441 0.000 0.218 449 G C 1.649 176.594 174.900 0.075 0.000 1.154 449 G CA 1.230 46.150 45.100 -0.301 0.000 0.767 449 G HN 0.356 nan 8.290 nan 0.000 0.552 450 I N 0.657 121.419 120.570 0.320 0.000 2.252 450 I HA -0.041 3.865 4.170 -0.441 0.000 0.245 450 I C 2.688 178.838 176.117 0.055 0.000 1.102 450 I CA 0.613 61.992 61.300 0.131 0.000 1.385 450 I CB -1.203 36.734 38.000 -0.105 0.000 1.064 450 I HN 0.182 nan 8.210 nan 0.000 0.414 451 L N 0.688 121.980 121.223 0.115 0.000 2.129 451 L HA -0.227 3.848 4.340 -0.441 0.000 0.212 451 L C 2.521 179.299 176.870 -0.154 0.000 1.087 451 L CA 1.361 56.223 54.840 0.037 0.000 0.757 451 L CB -0.116 41.931 42.059 -0.020 0.000 0.896 451 L HN 0.159 nan 8.230 nan 0.000 0.434 452 L N -0.756 120.285 121.223 -0.302 0.000 2.141 452 L HA -0.187 3.888 4.340 -0.441 0.000 0.209 452 L C 2.704 179.500 176.870 -0.124 0.000 1.094 452 L CA 1.660 56.328 54.840 -0.286 0.000 0.763 452 L CB -0.942 40.899 42.059 -0.364 0.000 0.908 452 L HN 0.495 nan 8.230 nan 0.000 0.437 453 T N -3.124 111.398 114.554 -0.053 0.000 2.821 453 T HA -0.167 3.919 4.350 -0.441 0.000 0.267 453 T C 1.574 176.260 174.700 -0.025 0.000 1.046 453 T CA 1.144 63.229 62.100 -0.025 0.000 1.139 453 T CB -0.257 68.593 68.868 -0.030 0.000 0.871 453 T HN 0.384 nan 8.240 nan 0.000 0.454 454 E N 1.063 121.266 120.200 0.006 0.000 2.110 454 E HA -0.015 4.070 4.350 -0.441 0.000 0.193 454 E C 2.254 178.876 176.600 0.037 0.000 0.988 454 E CA 1.077 57.511 56.400 0.058 0.000 0.804 454 E CB -0.365 29.432 29.700 0.161 0.000 0.745 454 E HN 0.463 nan 8.360 nan 0.000 0.458 455 L N 0.815 122.042 121.223 0.008 0.000 2.027 455 L HA -0.159 3.916 4.340 -0.441 0.000 0.206 455 L C 2.825 179.698 176.870 0.006 0.000 1.074 455 L CA 1.690 56.534 54.840 0.005 0.000 0.745 455 L CB -0.600 41.441 42.059 -0.030 0.000 0.898 455 L HN 0.302 nan 8.230 nan 0.000 0.433 456 T N -5.000 109.547 114.554 -0.011 0.000 3.035 456 T HA -0.090 3.995 4.350 -0.441 0.000 0.268 456 T C 1.377 176.079 174.700 0.003 0.000 1.109 456 T CA 1.108 63.206 62.100 -0.002 0.000 1.119 456 T CB -0.532 68.330 68.868 -0.010 0.000 0.900 456 T HN 0.412 nan 8.240 nan 0.000 0.503 457 T N -0.898 113.656 114.554 0.000 0.000 3.214 457 T HA 0.331 4.416 4.350 -0.441 0.000 0.264 457 T C 0.344 175.047 174.700 0.004 0.000 1.012 457 T CA -0.737 61.362 62.100 -0.002 0.000 0.901 457 T CB -0.218 68.642 68.868 -0.012 0.000 1.070 457 T HN 0.148 nan 8.240 nan 0.000 0.561 458 K N 0.899 121.306 120.400 0.012 0.000 3.016 458 K HA -0.208 3.848 4.320 -0.441 0.000 0.262 458 K C 1.140 177.754 176.600 0.025 0.000 1.043 458 K CA 0.925 57.219 56.287 0.012 0.000 0.761 458 K CB -2.366 30.125 32.500 -0.015 0.000 1.230 458 K HN 1.257 nan 8.250 nan 0.000 0.485 459 G N -0.292 108.534 108.800 0.044 0.000 2.148 459 G HA2 -0.264 3.431 3.960 -0.441 0.000 0.203 459 G HA3 -0.264 3.431 3.960 -0.441 0.000 0.203 459 G C -0.072 174.877 174.900 0.081 0.000 0.993 459 G CA -0.015 45.128 45.100 0.073 0.000 0.661 459 G HN 0.196 nan 8.290 nan 0.000 0.518 460 R N 0.345 120.875 120.500 0.050 0.000 2.643 460 R HA 0.374 4.449 4.340 -0.441 0.000 0.270 460 R C 0.937 177.273 176.300 0.059 0.000 1.061 460 R CA -0.377 55.749 56.100 0.044 0.000 1.107 460 R CB 0.540 30.845 30.300 0.009 0.000 0.999 460 R HN 0.211 nan 8.270 nan 0.000 0.460 461 V N 5.516 125.479 119.914 0.080 0.000 2.617 461 V HA -0.018 3.838 4.120 -0.441 0.000 0.304 461 V C -1.635 174.407 176.094 -0.088 0.000 1.040 461 V CA -0.651 61.693 62.300 0.072 0.000 1.149 461 V CB 0.052 31.951 31.823 0.125 0.000 0.914 461 V HN 0.630 nan 8.190 nan 0.000 0.487 462 P HA 0.207 nan 4.420 nan 0.000 0.272 462 P C -0.727 176.432 177.300 -0.235 0.000 1.230 462 P CA -0.196 62.641 63.100 -0.440 0.000 0.788 462 P CB 0.044 31.278 31.700 -0.777 0.000 0.949 463 Y N -2.783 117.442 120.300 -0.125 0.000 3.125 463 Y HA -0.148 4.134 4.550 -0.447 0.000 0.200 463 Y C -1.853 174.020 175.900 -0.043 0.000 1.373 463 Y CA -0.467 57.599 58.100 -0.056 0.000 1.180 463 Y CB -2.969 35.450 38.460 -0.069 0.000 1.381 463 Y HN 0.370 nan 8.280 nan 0.000 0.501 464 P HA 0.194 nan 4.420 nan 0.000 0.262 464 P C 1.232 178.554 177.300 0.036 0.000 1.182 464 P CA 1.982 65.100 63.100 0.031 0.000 0.761 464 P CB 0.838 32.542 31.700 0.008 0.000 0.795 465 G N 2.151 110.968 108.800 0.029 0.000 2.220 465 G HA2 -0.316 3.379 3.960 -0.441 0.000 0.269 465 G HA3 -0.316 3.379 3.960 -0.441 0.000 0.269 465 G C 0.181 175.085 174.900 0.006 0.000 0.977 465 G CA 0.083 45.192 45.100 0.014 0.000 0.634 465 G HN 0.484 nan 8.290 nan 0.000 0.539 466 M N 0.875 120.487 119.600 0.019 0.000 2.216 466 M HA 0.521 4.737 4.480 -0.441 0.000 0.356 466 M C 0.516 176.814 176.300 -0.003 0.000 1.205 466 M CA -0.421 54.874 55.300 -0.008 0.000 1.122 466 M CB 1.752 34.343 32.600 -0.015 0.000 1.571 466 M HN -0.054 nan 8.290 nan 0.000 0.464 467 V N 2.798 122.696 119.914 -0.026 0.000 2.973 467 V HA 0.174 4.030 4.120 -0.441 0.000 0.314 467 V C 1.127 177.197 176.094 -0.039 0.000 1.066 467 V CA -0.637 61.654 62.300 -0.016 0.000 1.021 467 V CB 1.546 33.361 31.823 -0.014 0.000 1.076 467 V HN 0.830 nan 8.190 nan 0.000 0.462 468 N N 1.375 120.064 118.700 -0.018 0.000 2.037 468 N HA -0.195 4.280 4.740 -0.441 0.000 0.196 468 N C 1.782 177.253 175.510 -0.065 0.000 1.034 468 N CA 1.858 54.890 53.050 -0.030 0.000 0.861 468 N CB -0.425 38.066 38.487 0.007 0.000 1.039 468 N HN 0.542 nan 8.380 nan 0.000 0.427 469 R N 0.918 121.387 120.500 -0.052 0.000 2.115 469 R HA -0.023 4.053 4.340 -0.441 0.000 0.230 469 R C 1.929 178.178 176.300 -0.085 0.000 1.111 469 R CA 0.946 57.008 56.100 -0.062 0.000 0.976 469 R CB -0.016 30.258 30.300 -0.043 0.000 0.870 469 R HN 0.360 nan 8.270 nan 0.000 0.445 470 E N -0.320 119.825 120.200 -0.091 0.000 2.110 470 E HA -0.150 3.935 4.350 -0.441 0.000 0.193 470 E C 1.736 178.233 176.600 -0.171 0.000 0.988 470 E CA 1.255 57.585 56.400 -0.117 0.000 0.804 470 E CB 0.228 29.865 29.700 -0.104 0.000 0.745 470 E HN 0.149 nan 8.360 nan 0.000 0.458 471 V N 1.134 120.924 119.914 -0.206 0.000 2.307 471 V HA -0.239 3.616 4.120 -0.441 0.000 0.245 471 V C 2.374 178.298 176.094 -0.284 0.000 1.045 471 V CA 1.396 63.484 62.300 -0.354 0.000 1.024 471 V CB -0.533 31.008 31.823 -0.469 0.000 0.651 471 V HN 0.322 nan 8.190 nan 0.000 0.449 472 L N 0.757 121.861 121.223 -0.199 0.000 1.990 472 L HA -0.216 3.860 4.340 -0.441 0.000 0.213 472 L C 2.171 178.963 176.870 -0.129 0.000 1.072 472 L CA 2.218 56.961 54.840 -0.162 0.000 0.755 472 L CB -1.097 40.885 42.059 -0.128 0.000 0.889 472 L HN 0.336 nan 8.230 nan 0.000 0.432 473 D N -1.005 119.329 120.400 -0.110 0.000 2.123 473 D HA -0.187 4.188 4.640 -0.441 0.000 0.196 473 D C 2.204 178.463 176.300 -0.069 0.000 0.992 473 D CA 1.122 55.073 54.000 -0.081 0.000 0.833 473 D CB -0.142 40.614 40.800 -0.073 0.000 0.954 473 D HN 0.458 nan 8.370 nan 0.000 0.455 474 Q N 0.316 120.059 119.800 -0.095 0.000 2.119 474 Q HA -0.047 4.029 4.340 -0.441 0.000 0.201 474 Q C 2.525 178.561 176.000 0.059 0.000 0.972 474 Q CA 0.437 56.207 55.803 -0.055 0.000 0.847 474 Q CB -0.391 28.233 28.738 -0.190 0.000 0.903 474 Q HN 0.216 nan 8.270 nan 0.000 0.433 475 V N 1.550 121.470 119.914 0.011 0.000 2.358 475 V HA -0.196 3.660 4.120 -0.441 0.000 0.246 475 V C 2.246 178.370 176.094 0.050 0.000 1.047 475 V CA 1.490 63.828 62.300 0.063 0.000 1.035 475 V CB -0.332 31.485 31.823 -0.009 0.000 0.658 475 V HN 0.250 nan 8.190 nan 0.000 0.452 476 E N 0.342 120.534 120.200 -0.013 0.000 2.118 476 E HA -0.186 3.899 4.350 -0.441 0.000 0.195 476 E C 2.249 178.861 176.600 0.020 0.000 0.992 476 E CA 1.106 57.496 56.400 -0.015 0.000 0.804 476 E CB -0.275 29.399 29.700 -0.043 0.000 0.741 476 E HN 0.523 nan 8.360 nan 0.000 0.458 477 R N -0.803 119.716 120.500 0.032 0.000 2.319 477 R HA 0.085 4.160 4.340 -0.441 0.000 0.204 477 R C 1.034 177.383 176.300 0.080 0.000 0.954 477 R CA 0.545 56.673 56.100 0.047 0.000 1.066 477 R CB 0.220 30.541 30.300 0.036 0.000 0.991 477 R HN 0.246 nan 8.270 nan 0.000 0.486 478 G N 0.331 109.191 108.800 0.102 0.000 2.157 478 G HA2 -0.343 3.352 3.960 -0.441 0.000 0.239 478 G HA3 -0.343 3.352 3.960 -0.441 0.000 0.239 478 G C -0.140 174.840 174.900 0.133 0.000 0.982 478 G CA -0.075 45.092 45.100 0.113 0.000 0.650 478 G HN 0.461 nan 8.290 nan 0.000 0.527 479 Y N 2.772 123.099 120.300 0.045 0.000 2.526 479 Y HA 0.551 4.835 4.550 -0.443 0.000 0.330 479 Y C 0.539 176.481 175.900 0.070 0.000 1.156 479 Y CA -0.171 57.960 58.100 0.051 0.000 1.419 479 Y CB 0.499 38.977 38.460 0.029 0.000 1.250 479 Y HN 0.223 nan 8.280 nan 0.000 0.540 480 R N 6.485 126.588 120.500 -0.662 0.000 2.744 480 R HA 0.346 4.421 4.340 -0.441 0.000 0.279 480 R C -0.756 175.065 176.300 -0.799 0.000 0.977 480 R CA -1.194 54.570 56.100 -0.561 0.000 0.906 480 R CB 1.690 31.926 30.300 -0.108 0.000 1.197 480 R HN 0.865 nan 8.270 nan 0.000 0.463 481 M N 4.147 123.396 119.600 -0.584 0.000 2.251 481 M HA 0.072 4.287 4.480 -0.441 0.000 0.343 481 M C -1.638 174.647 176.300 -0.024 0.000 1.245 481 M CA -0.639 54.464 55.300 -0.329 0.000 1.061 481 M CB 0.099 32.474 32.600 -0.375 0.000 1.723 481 M HN 0.163 nan 8.290 nan 0.000 0.449 482 P HA 0.022 nan 4.420 nan 0.000 0.274 482 P C -0.531 176.492 177.300 -0.462 0.000 1.256 482 P CA -0.603 62.371 63.100 -0.210 0.000 0.795 482 P CB 0.466 32.089 31.700 -0.129 0.000 1.038 483 C N 2.725 121.494 119.300 -0.884 0.000 2.517 483 C HA 0.082 4.277 4.460 -0.441 0.000 0.403 483 C C -1.796 173.049 174.990 -0.242 0.000 1.467 483 C CA -0.704 57.922 59.018 -0.653 0.000 1.542 483 C CB -1.869 25.613 27.740 -0.429 0.000 2.482 483 C HN 0.423 nan 8.230 nan 0.000 0.610 484 P HA 0.193 nan 4.420 nan 0.000 0.268 484 P C -2.465 174.809 177.300 -0.044 0.000 1.208 484 P CA -0.600 62.463 63.100 -0.063 0.000 0.777 484 P CB -0.104 31.578 31.700 -0.029 0.000 0.875 485 P HA -0.023 nan 4.420 nan 0.000 0.265 485 P C 0.118 177.423 177.300 0.008 0.000 1.193 485 P CA 0.621 63.713 63.100 -0.013 0.000 0.765 485 P CB 0.022 31.715 31.700 -0.010 0.000 0.823 486 E N -1.707 118.505 120.200 0.019 0.000 3.799 486 E HA -0.278 3.808 4.350 -0.441 0.000 0.320 486 E C 0.107 176.756 176.600 0.081 0.000 0.760 486 E CA 0.429 56.860 56.400 0.051 0.000 1.153 486 E CB -1.840 27.895 29.700 0.058 0.000 1.589 486 E HN 0.489 nan 8.360 nan 0.000 0.448 487 C N 2.169 121.502 119.300 0.056 0.000 2.632 487 C HA 0.254 4.449 4.460 -0.441 0.000 0.415 487 C C -1.914 173.133 174.990 0.095 0.000 1.332 487 C CA -1.444 57.618 59.018 0.074 0.000 1.874 487 C CB -0.254 27.508 27.740 0.037 0.000 2.596 487 C HN 0.058 nan 8.230 nan 0.000 0.590 488 P HA 0.109 nan 4.420 nan 0.000 0.268 488 P C 0.597 177.989 177.300 0.153 0.000 1.205 488 P CA 0.290 63.491 63.100 0.168 0.000 0.771 488 P CB 0.417 32.269 31.700 0.254 0.000 0.858 489 E N 1.229 121.505 120.200 0.127 0.000 2.097 489 E HA -0.219 3.866 4.350 -0.441 0.000 0.196 489 E C 1.838 178.531 176.600 0.156 0.000 1.000 489 E CA 2.054 58.534 56.400 0.134 0.000 0.804 489 E CB -0.289 29.470 29.700 0.098 0.000 0.740 489 E HN 0.584 nan 8.360 nan 0.000 0.454 490 S N 0.967 116.767 115.700 0.167 0.000 2.400 490 S HA -0.171 4.035 4.470 -0.441 0.000 0.232 490 S C 1.997 176.772 174.600 0.292 0.000 1.025 490 S CA 0.848 59.179 58.200 0.218 0.000 0.993 490 S CB -0.223 63.108 63.200 0.218 0.000 0.808 490 S HN 0.134 nan 8.310 nan 0.000 0.478 491 L N 1.433 122.814 121.223 0.263 0.000 2.179 491 L HA 0.084 4.159 4.340 -0.441 0.000 0.208 491 L C 2.484 179.362 176.870 0.012 0.000 1.096 491 L CA 1.777 56.691 54.840 0.122 0.000 0.779 491 L CB -0.935 41.119 42.059 -0.009 0.000 0.922 491 L HN 0.551 nan 8.230 nan 0.000 0.443 492 H N -1.360 117.681 119.070 -0.048 0.000 2.436 492 H HA -0.090 4.201 4.556 -0.442 0.000 0.294 492 H C 1.313 176.541 175.328 -0.168 0.000 1.048 492 H CA 1.173 57.151 56.048 -0.116 0.000 1.353 492 H CB 0.416 30.146 29.762 -0.053 0.000 1.414 492 H HN 0.318 nan 8.280 nan 0.000 0.536 493 D N 1.039 121.332 120.400 -0.179 0.000 2.104 493 D HA -0.154 4.221 4.640 -0.441 0.000 0.194 493 D C 2.400 178.504 176.300 -0.327 0.000 0.994 493 D CA 0.626 54.490 54.000 -0.227 0.000 0.830 493 D CB -0.343 40.416 40.800 -0.069 0.000 0.959 493 D HN 0.304 nan 8.370 nan 0.000 0.452 494 L N 0.410 121.462 121.223 -0.285 0.000 2.042 494 L HA -0.169 3.906 4.340 -0.441 0.000 0.210 494 L C 2.400 178.953 176.870 -0.528 0.000 1.076 494 L CA 1.449 56.058 54.840 -0.386 0.000 0.749 494 L CB -0.334 41.520 42.059 -0.343 0.000 0.893 494 L HN 0.009 nan 8.230 nan 0.000 0.432 495 M N -2.099 117.114 119.600 -0.645 0.000 2.080 495 M HA -0.316 3.900 4.480 -0.441 0.000 0.260 495 M C 2.396 177.836 176.300 -1.434 0.000 1.068 495 M CA 2.020 56.627 55.300 -1.156 0.000 1.109 495 M CB -0.770 31.135 32.600 -1.159 0.000 1.342 495 M HN 0.389 nan 8.290 nan 0.000 0.405 496 C N 0.169 118.905 119.300 -0.940 0.000 2.435 496 C HA -0.127 4.068 4.460 -0.441 0.000 0.279 496 C C 2.678 177.418 174.990 -0.416 0.000 1.321 496 C CA 0.772 59.444 59.018 -0.577 0.000 1.752 496 C CB -1.082 26.416 27.740 -0.403 0.000 1.959 496 C HN 0.564 nan 8.230 nan 0.000 0.500 497 Q N -0.735 118.810 119.800 -0.424 0.000 2.084 497 Q HA -0.211 3.864 4.340 -0.441 0.000 0.202 497 Q C 2.305 178.114 176.000 -0.320 0.000 0.978 497 Q CA 1.773 57.385 55.803 -0.318 0.000 0.844 497 Q CB -0.345 28.202 28.738 -0.319 0.000 0.898 497 Q HN 0.698 nan 8.270 nan 0.000 0.426 498 C N -0.431 118.576 119.300 -0.489 0.000 2.432 498 C HA -0.100 4.095 4.460 -0.441 0.000 0.280 498 C C 1.274 176.067 174.990 -0.328 0.000 1.353 498 C CA 0.086 58.840 59.018 -0.439 0.000 1.766 498 C CB -0.751 26.630 27.740 -0.598 0.000 1.924 498 C HN 0.615 nan 8.230 nan 0.000 0.509 499 W N 1.233 122.287 121.300 -0.411 0.000 3.151 499 W HA 0.345 4.731 4.660 -0.456 0.000 0.424 499 W C 0.632 177.106 176.519 -0.074 0.000 1.012 499 W CA -0.975 55.986 57.345 -0.640 0.000 2.018 499 W CB -1.106 27.726 29.460 -1.046 0.000 1.087 499 W HN 0.306 nan 8.180 nan 0.000 0.740 500 R N 1.401 121.994 120.500 0.154 0.000 2.570 500 R HA -0.022 4.053 4.340 -0.441 0.000 0.277 500 R C 1.762 178.217 176.300 0.258 0.000 1.039 500 R CA 0.200 56.392 56.100 0.153 0.000 1.065 500 R CB 0.969 31.294 30.300 0.042 0.000 0.964 500 R HN 0.012 nan 8.270 nan 0.000 0.428 501 K N 2.252 122.773 120.400 0.201 0.000 2.034 501 K HA -0.202 3.853 4.320 -0.441 0.000 0.214 501 K C -0.148 176.513 176.600 0.101 0.000 1.051 501 K CA 1.723 58.104 56.287 0.155 0.000 0.931 501 K CB 0.112 32.670 32.500 0.096 0.000 0.715 501 K HN 0.521 nan 8.250 nan 0.000 0.446 502 D N 1.296 121.739 120.400 0.072 0.000 2.338 502 D HA 0.038 4.413 4.640 -0.441 0.000 0.255 502 D C -1.899 174.430 176.300 0.049 0.000 1.237 502 D CA -1.546 52.480 54.000 0.043 0.000 0.883 502 D CB 1.327 42.140 40.800 0.022 0.000 1.087 502 D HN 0.110 nan 8.370 nan 0.000 0.485 503 P HA -0.192 nan 4.420 nan 0.000 0.220 503 P C 1.056 178.374 177.300 0.031 0.000 1.142 503 P CA 1.076 64.205 63.100 0.048 0.000 0.801 503 P CB 0.504 32.214 31.700 0.016 0.000 0.764 504 E N -1.103 119.104 120.200 0.011 0.000 2.413 504 E HA -0.037 4.048 4.350 -0.441 0.000 0.203 504 E C 1.279 177.861 176.600 -0.030 0.000 0.957 504 E CA 0.289 56.684 56.400 -0.008 0.000 0.950 504 E CB 0.218 29.914 29.700 -0.007 0.000 0.957 504 E HN 0.157 nan 8.360 nan 0.000 0.497 505 E N 0.930 121.113 120.200 -0.027 0.000 2.511 505 E HA 0.010 4.095 4.350 -0.441 0.000 0.196 505 E C 0.218 176.764 176.600 -0.090 0.000 1.066 505 E CA 0.163 56.530 56.400 -0.056 0.000 0.871 505 E CB 0.084 29.760 29.700 -0.039 0.000 0.863 505 E HN 0.182 nan 8.360 nan 0.000 0.520 506 R N 1.918 122.374 120.500 -0.073 0.000 2.539 506 R HA 0.209 4.284 4.340 -0.441 0.000 0.275 506 R C -2.085 174.105 176.300 -0.185 0.000 1.077 506 R CA -1.536 54.495 56.100 -0.116 0.000 1.097 506 R CB -0.179 30.092 30.300 -0.048 0.000 1.018 506 R HN -0.062 nan 8.270 nan 0.000 0.483 507 P HA 0.008 nan 4.420 nan 0.000 0.275 507 P C -0.177 176.966 177.300 -0.262 0.000 1.266 507 P CA -0.319 62.584 63.100 -0.327 0.000 0.793 507 P CB 0.383 31.812 31.700 -0.452 0.000 1.074 508 T N -2.812 111.638 114.554 -0.174 0.000 2.874 508 T HA 0.263 4.348 4.350 -0.441 0.000 0.281 508 T C 1.088 175.688 174.700 -0.166 0.000 0.994 508 T CA -0.245 61.783 62.100 -0.119 0.000 1.015 508 T CB -0.080 68.792 68.868 0.006 0.000 1.028 508 T HN 0.085 nan 8.240 nan 0.000 0.523 509 F N 0.236 120.160 119.950 -0.043 0.000 2.126 509 F HA 0.018 4.284 4.527 -0.436 0.000 0.299 509 F C 2.695 178.466 175.800 -0.049 0.000 1.096 509 F CA 1.741 59.675 58.000 -0.110 0.000 1.255 509 F CB -0.523 38.393 39.000 -0.139 0.000 0.997 509 F HN 0.848 nan 8.300 nan 0.000 0.479 510 E N -0.612 119.687 120.200 0.165 0.000 2.085 510 E HA -0.318 3.767 4.350 -0.441 0.000 0.194 510 E C 2.256 178.924 176.600 0.113 0.000 0.994 510 E CA 1.546 58.020 56.400 0.124 0.000 0.801 510 E CB -0.496 29.271 29.700 0.111 0.000 0.743 510 E HN 0.535 nan 8.360 nan 0.000 0.453 511 Y N 1.083 121.384 120.300 0.002 0.000 2.145 511 Y HA -0.207 4.077 4.550 -0.445 0.000 0.286 511 Y C 2.017 177.927 175.900 0.016 0.000 1.145 511 Y CA 1.825 59.923 58.100 -0.004 0.000 1.148 511 Y CB -0.261 38.160 38.460 -0.064 0.000 0.981 511 Y HN 0.021 nan 8.280 nan 0.000 0.507 512 L N 0.303 121.554 121.223 0.048 0.000 2.012 512 L HA -0.289 3.786 4.340 -0.441 0.000 0.210 512 L C 2.747 179.629 176.870 0.019 0.000 1.073 512 L CA 1.993 56.820 54.840 -0.022 0.000 0.748 512 L CB -0.851 41.126 42.059 -0.137 0.000 0.891 512 L HN 0.338 nan 8.230 nan 0.000 0.431 513 Q N 0.095 119.910 119.800 0.024 0.000 2.045 513 Q HA -0.280 3.795 4.340 -0.441 0.000 0.206 513 Q C 2.253 178.273 176.000 0.033 0.000 0.991 513 Q CA 2.236 58.066 55.803 0.045 0.000 0.851 513 Q CB -0.136 28.636 28.738 0.056 0.000 0.911 513 Q HN 0.533 nan 8.270 nan 0.000 0.418 514 A N -0.072 122.744 122.820 -0.007 0.000 1.929 514 A HA -0.140 3.916 4.320 -0.441 0.000 0.216 514 A C 1.809 179.366 177.584 -0.045 0.000 1.176 514 A CA 1.098 53.119 52.037 -0.027 0.000 0.628 514 A CB -0.821 18.155 19.000 -0.040 0.000 0.816 514 A HN 0.641 nan 8.150 nan 0.000 0.444 515 F N 0.285 120.061 119.950 -0.290 0.000 2.259 515 F HA -0.011 4.250 4.527 -0.443 0.000 0.298 515 F C 1.676 177.427 175.800 -0.082 0.000 1.088 515 F CA 1.323 59.162 58.000 -0.268 0.000 1.358 515 F CB -0.101 38.599 39.000 -0.500 0.000 1.040 515 F HN 0.121 nan 8.300 nan 0.000 0.505 516 L N -0.060 121.223 121.223 0.100 0.000 2.095 516 L HA -0.081 3.994 4.340 -0.441 0.000 0.204 516 L C 2.346 179.205 176.870 -0.018 0.000 1.080 516 L CA 1.178 56.034 54.840 0.028 0.000 0.759 516 L CB -0.675 41.459 42.059 0.124 0.000 0.914 516 L HN 0.054 nan 8.230 nan 0.000 0.439 517 E N 0.152 120.358 120.200 0.009 0.000 2.110 517 E HA -0.217 3.869 4.350 -0.441 0.000 0.193 517 E C 0.969 177.571 176.600 0.003 0.000 0.988 517 E CA 1.295 57.709 56.400 0.023 0.000 0.804 517 E CB 0.034 29.750 29.700 0.026 0.000 0.745 517 E HN 0.431 nan 8.360 nan 0.000 0.458 518 D N -0.847 119.517 120.400 -0.060 0.000 2.339 518 D HA -0.042 4.333 4.640 -0.441 0.000 0.217 518 D C 1.024 177.216 176.300 -0.179 0.000 1.050 518 D CA 0.014 53.958 54.000 -0.093 0.000 0.856 518 D CB -0.099 40.633 40.800 -0.113 0.000 0.922 518 D HN 0.164 nan 8.370 nan 0.000 0.518 519 Y N 0.442 120.487 120.300 -0.425 0.000 2.139 519 Y HA -0.304 3.984 4.550 -0.436 0.000 0.282 519 Y C 1.386 176.905 175.900 -0.634 0.000 1.179 519 Y CA 1.669 59.343 58.100 -0.709 0.000 1.161 519 Y CB -0.292 37.636 38.460 -0.887 0.000 0.970 519 Y HN -0.064 nan 8.280 nan 0.000 0.511 520 F N -1.617 118.255 119.950 -0.130 0.000 2.710 520 F HA -0.023 4.239 4.527 -0.443 0.000 0.298 520 F C 2.174 177.893 175.800 -0.135 0.000 1.137 520 F CA 1.246 59.158 58.000 -0.146 0.000 1.444 520 F CB -0.405 38.564 39.000 -0.051 0.000 1.111 520 F HN -0.081 nan 8.300 nan 0.000 0.580 521 T N -2.070 112.467 114.554 -0.028 0.000 3.004 521 T HA -0.030 4.055 4.350 -0.441 0.000 0.243 521 T C 2.083 176.711 174.700 -0.119 0.000 1.020 521 T CA 1.200 63.273 62.100 -0.044 0.000 1.145 521 T CB -0.114 68.743 68.868 -0.019 0.000 0.876 521 T HN 0.036 nan 8.240 nan 0.000 0.449 522 S N 0.949 116.532 115.700 -0.195 0.000 2.458 522 S HA 0.035 4.240 4.470 -0.441 0.000 0.223 522 S C 1.969 176.414 174.600 -0.259 0.000 1.019 522 S CA 0.796 58.879 58.200 -0.196 0.000 0.937 522 S CB -0.019 63.071 63.200 -0.183 0.000 0.788 522 S HN 0.496 nan 8.310 nan 0.000 0.511 523 T N 0.421 114.700 114.554 -0.459 0.000 3.098 523 T HA 0.204 4.289 4.350 -0.441 0.000 0.246 523 T C 0.330 174.724 174.700 -0.511 0.000 0.983 523 T CA 0.128 61.920 62.100 -0.514 0.000 1.094 523 T CB 0.242 68.636 68.868 -0.791 0.000 1.035 523 T HN 0.047 nan 8.240 nan 0.000 0.456 524 E N 1.857 121.630 120.200 -0.713 0.000 3.896 524 E HA 0.206 4.291 4.350 -0.441 0.000 0.217 524 E C -2.104 174.431 176.600 -0.108 0.000 1.150 524 E CA -1.561 54.608 56.400 -0.385 0.000 1.338 524 E CB 1.148 30.590 29.700 -0.429 0.000 1.242 524 E HN 0.325 nan 8.360 nan 0.000 0.435 525 P HA -0.094 nan 4.420 nan 0.000 0.234 525 P C 0.822 178.171 177.300 0.081 0.000 1.167 525 P CA 0.771 63.887 63.100 0.026 0.000 0.763 525 P CB 0.624 32.314 31.700 -0.016 0.000 0.835 526 Q N -1.575 118.271 119.800 0.076 0.000 2.247 526 Q HA 0.109 4.184 4.340 -0.441 0.000 0.204 526 Q C -0.001 176.065 176.000 0.111 0.000 0.872 526 Q CA -0.709 55.137 55.803 0.071 0.000 0.951 526 Q CB -0.961 27.796 28.738 0.031 0.000 1.099 526 Q HN 0.268 nan 8.270 nan 0.000 0.501 527 Y N 1.735 122.090 120.300 0.092 0.000 2.805 527 Y HA 0.005 4.291 4.550 -0.439 0.000 0.331 527 Y C -0.351 175.599 175.900 0.082 0.000 1.241 527 Y CA 0.443 58.629 58.100 0.143 0.000 1.546 527 Y CB 0.433 39.096 38.460 0.338 0.000 1.248 527 Y HN -0.030 nan 8.280 nan 0.000 0.559 528 Q N 8.420 127.813 119.800 -0.677 0.000 2.353 528 Q HA 0.354 4.429 4.340 -0.441 0.000 0.268 528 Q C -2.467 172.966 176.000 -0.945 0.000 1.045 528 Q CA -2.157 53.221 55.803 -0.707 0.000 0.811 528 Q CB 1.739 30.304 28.738 -0.288 0.000 1.305 528 Q HN 0.602 nan 8.270 nan 0.000 0.447 529 P HA 0.028 nan 4.420 nan 0.000 0.264 529 P C -0.138 177.077 177.300 -0.142 0.000 1.183 529 P CA 0.289 63.223 63.100 -0.277 0.000 0.763 529 P CB 0.727 32.387 31.700 -0.067 0.000 0.807 530 G N 1.434 110.216 108.800 -0.031 0.000 3.008 530 G HA2 0.196 3.892 3.960 -0.441 0.000 0.181 530 G HA3 0.196 3.892 3.960 -0.441 0.000 0.181 530 G C 0.645 175.552 174.900 0.012 0.000 1.309 530 G CA -0.103 44.989 45.100 -0.012 0.000 1.009 530 G HN 0.424 nan 8.290 nan 0.000 0.584 531 E N -0.594 119.614 120.200 0.014 0.000 2.076 531 E HA 0.005 4.091 4.350 -0.441 0.000 0.190 531 E C 1.881 178.491 176.600 0.017 0.000 0.979 531 E CA 1.454 57.861 56.400 0.012 0.000 0.807 531 E CB 0.122 29.824 29.700 0.004 0.000 0.761 531 E HN 0.411 nan 8.360 nan 0.000 0.454 532 N N -1.203 117.512 118.700 0.025 0.000 2.445 532 N HA 0.184 4.659 4.740 -0.441 0.000 0.204 532 N C 0.080 175.624 175.510 0.056 0.000 1.098 532 N CA 0.204 53.267 53.050 0.023 0.000 0.859 532 N CB 1.205 39.697 38.487 0.008 0.000 1.249 532 N HN 0.091 nan 8.380 nan 0.000 0.462 533 L N 0.000 121.277 121.223 0.090 0.000 2.949 533 L HA 0.000 4.075 4.340 -0.441 0.000 0.249 533 L CA 0.000 54.932 54.840 0.154 0.000 0.813 533 L CB 0.000 42.145 42.059 0.144 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502