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 3f3u_1_B DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGXXSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGCL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LXXXXXXXXX XXXXXXXFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.637 176.600 0.062 0.000 0.988 257 K CA 0.000 56.318 56.287 0.052 0.000 0.838 257 K CB 0.000 32.528 32.500 0.047 0.000 1.064 258 D N 0.447 120.899 120.400 0.086 0.000 2.585 258 D HA 0.360 5.000 4.640 0.001 0.000 0.254 258 D C 0.261 176.624 176.300 0.104 0.000 1.067 258 D CA -0.352 53.711 54.000 0.103 0.000 1.090 258 D CB 1.792 42.683 40.800 0.152 0.000 1.408 258 D HN 0.461 nan 8.370 nan 0.000 0.554 259 A N -0.363 122.495 122.820 0.063 0.000 2.216 259 A HA -0.047 4.273 4.320 0.001 0.000 0.214 259 A C 1.324 178.879 177.584 -0.048 0.000 1.160 259 A CA 0.337 52.358 52.037 -0.027 0.000 0.725 259 A CB -0.954 17.975 19.000 -0.119 0.000 0.784 259 A HN 0.632 nan 8.150 nan 0.000 0.472 260 W N -0.017 121.294 121.300 0.019 0.000 3.047 260 W HA 0.243 4.903 4.660 0.001 0.000 0.250 260 W C 0.813 177.328 176.519 -0.006 0.000 1.314 260 W CA 0.132 57.482 57.345 0.008 0.000 1.540 260 W CB 0.232 29.690 29.460 -0.003 0.000 1.127 260 W HN 0.290 nan 8.180 nan 0.000 0.679 261 E N 2.101 122.417 120.200 0.193 0.000 2.316 261 E HA 0.284 4.635 4.350 0.001 0.000 0.275 261 E C -0.082 176.571 176.600 0.090 0.000 1.029 261 E CA -0.054 56.419 56.400 0.122 0.000 0.871 261 E CB 0.277 30.034 29.700 0.095 0.000 1.022 261 E HN 0.244 nan 8.360 nan 0.000 0.418 262 I N 0.656 121.265 120.570 0.065 0.000 3.145 262 I HA 0.720 4.890 4.170 0.001 0.000 0.313 262 I C -2.474 173.666 176.117 0.039 0.000 1.122 262 I CA -3.006 58.331 61.300 0.062 0.000 0.987 262 I CB 2.029 40.071 38.000 0.070 0.000 1.236 262 I HN 0.352 nan 8.210 nan 0.000 0.453 263 P HA 0.311 nan 4.420 nan 0.000 0.286 263 P C 0.100 177.383 177.300 -0.029 0.000 1.293 263 P CA -0.462 62.648 63.100 0.015 0.000 0.770 263 P CB 0.499 32.212 31.700 0.022 0.000 1.206 264 R N 0.569 121.043 120.500 -0.043 0.000 2.073 264 R HA -0.110 4.230 4.340 0.001 0.000 0.229 264 R C 1.757 177.974 176.300 -0.138 0.000 1.120 264 R CA 1.631 57.663 56.100 -0.114 0.000 0.967 264 R CB -0.698 29.565 30.300 -0.062 0.000 0.862 264 R HN 0.696 nan 8.270 nan 0.000 0.436 265 E N 0.143 120.305 120.200 -0.063 0.000 2.479 265 E HA 0.069 4.419 4.350 0.001 0.000 0.193 265 E C 1.063 177.659 176.600 -0.006 0.000 1.049 265 E CA 0.237 56.612 56.400 -0.042 0.000 0.870 265 E CB 0.183 29.871 29.700 -0.019 0.000 0.944 265 E HN -0.015 nan 8.360 nan 0.000 0.492 266 S N 0.966 116.678 115.700 0.020 0.000 2.399 266 S HA -0.014 4.457 4.470 0.001 0.000 0.231 266 S C 0.948 175.640 174.600 0.153 0.000 1.022 266 S CA 0.634 58.904 58.200 0.116 0.000 0.983 266 S CB -0.227 63.087 63.200 0.189 0.000 0.803 266 S HN 0.217 nan 8.310 nan 0.000 0.480 267 L N 1.045 122.289 121.223 0.034 0.000 2.360 267 L HA 0.516 4.856 4.340 0.001 0.000 0.271 267 L C 0.328 177.187 176.870 -0.019 0.000 1.057 267 L CA -0.524 54.327 54.840 0.018 0.000 0.803 267 L CB 0.875 42.851 42.059 -0.138 0.000 1.207 267 L HN -0.088 nan 8.230 nan 0.000 0.445 268 R N 2.254 122.769 120.500 0.025 0.000 2.467 268 R HA 0.448 4.788 4.340 0.001 0.000 0.299 268 R C -1.490 174.840 176.300 0.050 0.000 1.120 268 R CA -0.877 55.234 56.100 0.018 0.000 0.940 268 R CB 1.361 31.683 30.300 0.036 0.000 1.161 268 R HN 0.334 nan 8.270 nan 0.000 0.506 269 L N 3.092 124.335 121.223 0.034 0.000 2.380 269 L HA 0.132 4.472 4.340 0.001 0.000 0.273 269 L C 1.427 178.464 176.870 0.278 0.000 1.138 269 L CA 0.756 55.687 54.840 0.152 0.000 0.832 269 L CB 0.493 42.537 42.059 -0.024 0.000 1.124 269 L HN 0.659 nan 8.230 nan 0.000 0.454 270 E N 1.612 122.039 120.200 0.379 0.000 3.312 270 E HA 0.213 4.564 4.350 0.001 0.000 0.178 270 E C -0.465 176.264 176.600 0.215 0.000 1.204 270 E CA -0.239 56.339 56.400 0.296 0.000 1.335 270 E CB 0.207 29.984 29.700 0.128 0.000 1.680 270 E HN 0.222 nan 8.360 nan 0.000 0.503 271 V N 2.845 122.784 119.914 0.043 0.000 2.439 271 V HA 0.187 4.307 4.120 0.001 0.000 0.282 271 V C 0.068 175.917 176.094 -0.410 0.000 1.039 271 V CA -0.608 61.595 62.300 -0.162 0.000 0.913 271 V CB 1.422 33.194 31.823 -0.085 0.000 0.983 271 V HN 0.190 nan 8.190 nan 0.000 0.460 272 K N 3.602 123.502 120.400 -0.834 0.000 2.270 272 K HA 0.398 4.718 4.320 0.001 0.000 0.276 272 K C 0.182 176.525 176.600 -0.428 0.000 1.023 272 K CA -0.317 55.305 56.287 -1.108 0.000 0.955 272 K CB 0.754 32.538 32.500 -1.194 0.000 0.975 272 K HN 0.625 nan 8.250 nan 0.000 0.471 273 L N 1.901 122.980 121.223 -0.241 0.000 2.717 273 L HA 0.353 4.693 4.340 0.001 0.000 0.239 273 L C 0.707 177.578 176.870 0.002 0.000 1.086 273 L CA -0.180 54.640 54.840 -0.032 0.000 0.897 273 L CB 1.165 43.291 42.059 0.112 0.000 1.214 273 L HN 0.840 nan 8.230 nan 0.000 0.508 274 G N -0.143 108.655 108.800 -0.003 0.000 2.633 274 G HA2 0.340 4.301 3.960 0.001 0.000 0.299 274 G HA3 0.340 4.301 3.960 0.001 0.000 0.299 274 G C -1.816 173.111 174.900 0.046 0.000 1.501 274 G CA -0.461 44.647 45.100 0.013 0.000 0.887 274 G HN -0.186 nan 8.290 nan 0.000 0.561 275 Q N -0.157 119.644 119.800 0.002 0.000 2.312 275 Q HA 0.675 5.016 4.340 0.001 0.000 0.263 275 Q C 0.186 176.143 176.000 -0.071 0.000 0.995 275 Q CA -0.572 55.232 55.803 0.002 0.000 0.853 275 Q CB 2.519 31.253 28.738 -0.006 0.000 1.300 275 Q HN 0.788 nan 8.270 nan 0.000 0.448 276 G N -0.402 108.318 108.800 -0.133 0.000 3.262 276 G HA2 0.360 4.320 3.960 0.001 0.000 0.229 276 G HA3 0.360 4.320 3.960 0.001 0.000 0.229 276 G C 0.478 175.140 174.900 -0.397 0.000 1.280 276 G CA -0.208 44.685 45.100 -0.345 0.000 0.951 276 G HN 0.803 nan 8.290 nan 0.000 0.589 277 C N -1.792 117.112 119.300 -0.660 0.000 2.700 277 C HA 0.356 4.816 4.460 0.001 0.000 0.297 277 C C 2.362 177.160 174.990 -0.320 0.000 1.293 277 C CA 0.426 59.200 59.018 -0.408 0.000 1.756 277 C CB -1.510 26.064 27.740 -0.277 0.000 2.210 277 C HN 0.469 nan 8.230 nan 0.000 0.553 278 F N 2.902 122.817 119.950 -0.059 0.000 2.163 278 F HA 0.482 5.009 4.527 0.001 0.000 0.297 278 F C 1.464 177.125 175.800 -0.233 0.000 1.094 278 F CA 1.032 58.942 58.000 -0.150 0.000 1.290 278 F CB -1.200 37.732 39.000 -0.113 0.000 1.017 278 F HN 0.511 nan 8.300 nan 0.000 0.483 279 G N -0.889 107.881 108.800 -0.049 0.000 2.529 279 G HA2 0.491 4.451 3.960 0.001 0.000 0.238 279 G HA3 0.491 4.451 3.960 0.001 0.000 0.238 279 G C -1.599 173.316 174.900 0.026 0.000 1.207 279 G CA -0.777 44.290 45.100 -0.056 0.000 0.928 279 G HN 0.114 nan 8.290 nan 0.000 0.495 280 E N -1.686 118.573 120.200 0.098 0.000 2.393 280 E HA 0.672 5.023 4.350 0.001 0.000 0.265 280 E C -1.494 175.307 176.600 0.334 0.000 0.941 280 E CA -0.896 55.651 56.400 0.245 0.000 0.801 280 E CB 3.058 33.003 29.700 0.408 0.000 1.313 280 E HN 0.267 nan 8.360 nan 0.000 0.435 281 V N 1.330 121.510 119.914 0.444 0.000 2.524 281 V HA 0.344 4.464 4.120 0.001 0.000 0.297 281 V C -1.448 174.930 176.094 0.474 0.000 1.035 281 V CA -0.807 61.749 62.300 0.426 0.000 0.867 281 V CB 0.622 32.649 31.823 0.341 0.000 1.004 281 V HN 0.580 nan 8.190 nan 0.000 0.426 282 W N 3.321 124.696 121.300 0.125 0.000 2.762 282 W HA 0.639 5.300 4.660 0.001 0.000 0.355 282 W C 0.332 176.901 176.519 0.083 0.000 1.124 282 W CA -1.230 56.177 57.345 0.103 0.000 1.141 282 W CB 1.590 31.108 29.460 0.096 0.000 1.432 282 W HN 0.274 nan 8.180 nan 0.000 0.586 283 M N 3.009 122.747 119.600 0.230 0.000 3.428 283 M HA 0.286 4.766 4.480 0.001 0.000 0.229 283 M C 0.353 176.662 176.300 0.016 0.000 1.299 283 M CA 0.001 55.312 55.300 0.018 0.000 1.405 283 M CB -0.981 31.565 32.600 -0.090 0.000 1.119 283 M HN 0.628 nan 8.290 nan 0.000 0.613 284 G N 1.013 109.871 108.800 0.095 0.000 2.588 284 G HA2 0.385 4.345 3.960 0.001 0.000 0.278 284 G HA3 0.385 4.345 3.960 0.001 0.000 0.278 284 G C -0.732 174.213 174.900 0.075 0.000 1.307 284 G CA -0.099 45.065 45.100 0.107 0.000 1.016 284 G HN 0.467 nan 8.290 nan 0.000 0.503 285 T N 0.273 114.889 114.554 0.104 0.000 2.890 285 T HA 0.280 4.631 4.350 0.001 0.000 0.295 285 T C -1.536 173.283 174.700 0.199 0.000 0.993 285 T CA -0.236 61.937 62.100 0.122 0.000 0.979 285 T CB 1.215 70.123 68.868 0.067 0.000 0.967 285 T HN 0.509 nan 8.240 nan 0.000 0.441 286 W N 4.873 126.192 121.300 0.032 0.000 2.335 286 W HA 0.380 5.041 4.660 0.001 0.000 0.307 286 W C 0.282 176.801 176.519 -0.000 0.000 1.117 286 W CA -1.148 56.213 57.345 0.026 0.000 1.228 286 W CB -0.287 29.216 29.460 0.072 0.000 1.240 286 W HN 0.774 nan 8.180 nan 0.000 0.468 287 N N 3.475 122.234 118.700 0.099 0.000 2.713 287 N HA -0.207 4.533 4.740 0.001 0.000 0.251 287 N C 0.938 176.406 175.510 -0.070 0.000 1.117 287 N CA 1.995 54.991 53.050 -0.090 0.000 0.770 287 N CB -1.630 36.646 38.487 -0.352 0.000 1.137 287 N HN 1.254 nan 8.380 nan 0.000 0.566 288 G N -0.869 107.929 108.800 -0.003 0.000 2.356 288 G HA2 -0.341 3.620 3.960 0.001 0.000 0.296 288 G HA3 -0.341 3.620 3.960 0.001 0.000 0.296 288 G C 0.783 175.661 174.900 -0.038 0.000 1.022 288 G CA 1.892 46.989 45.100 -0.006 0.000 0.961 288 G HN 0.878 nan 8.290 nan 0.000 0.510 289 T N -4.308 110.208 114.554 -0.063 0.000 3.100 289 T HA 0.390 4.740 4.350 0.001 0.000 0.255 289 T C 0.637 175.298 174.700 -0.065 0.000 0.893 289 T CA 1.126 63.175 62.100 -0.084 0.000 0.882 289 T CB 0.784 69.564 68.868 -0.146 0.000 1.266 289 T HN 1.475 nan 8.240 nan 0.000 0.528 290 T N 0.468 114.997 114.554 -0.042 0.000 2.921 290 T HA 0.679 5.030 4.350 0.001 0.000 0.297 290 T C -0.770 174.013 174.700 0.139 0.000 1.013 290 T CA -0.878 61.239 62.100 0.030 0.000 0.990 290 T CB 2.788 71.644 68.868 -0.019 0.000 1.023 290 T HN 0.411 nan 8.240 nan 0.000 0.447 291 R N 2.132 122.714 120.500 0.137 0.000 2.442 291 R HA 0.591 4.931 4.340 0.001 0.000 0.291 291 R C -0.056 176.371 176.300 0.212 0.000 1.069 291 R CA -0.342 55.822 56.100 0.108 0.000 1.022 291 R CB 0.215 30.527 30.300 0.020 0.000 0.976 291 R HN 0.762 nan 8.270 nan 0.000 0.443 292 V N 0.605 120.616 119.914 0.162 0.000 3.141 292 V HA 0.933 5.053 4.120 0.001 0.000 0.312 292 V C -0.706 175.471 176.094 0.138 0.000 1.157 292 V CA -0.890 61.546 62.300 0.227 0.000 1.041 292 V CB 1.713 33.718 31.823 0.302 0.000 1.071 292 V HN 0.927 nan 8.190 nan 0.000 0.441 293 A N 1.894 124.816 122.820 0.171 0.000 2.325 293 A HA 0.936 5.257 4.320 0.001 0.000 0.333 293 A C -0.500 177.166 177.584 0.136 0.000 1.155 293 A CA -0.796 51.351 52.037 0.183 0.000 0.814 293 A CB 0.708 19.820 19.000 0.188 0.000 1.206 293 A HN 1.088 nan 8.150 nan 0.000 0.482 294 I N 1.089 121.776 120.570 0.194 0.000 2.468 294 I HA 0.335 4.506 4.170 0.001 0.000 0.284 294 I C -0.293 175.961 176.117 0.228 0.000 1.038 294 I CA -0.634 60.787 61.300 0.201 0.000 1.083 294 I CB 1.800 39.945 38.000 0.242 0.000 1.223 294 I HN 0.720 nan 8.210 nan 0.000 0.443 295 K N 5.380 125.878 120.400 0.164 0.000 2.284 295 K HA 0.397 4.717 4.320 0.001 0.000 0.287 295 K C 0.035 176.702 176.600 0.112 0.000 1.081 295 K CA -0.169 56.220 56.287 0.170 0.000 0.910 295 K CB 0.962 33.549 32.500 0.145 0.000 1.088 295 K HN 0.772 nan 8.250 nan 0.000 0.478 296 T N 2.121 116.694 114.554 0.032 0.000 2.943 296 T HA 0.476 4.826 4.350 0.001 0.000 0.284 296 T C -0.615 173.950 174.700 -0.226 0.000 1.015 296 T CA -1.029 60.930 62.100 -0.235 0.000 1.042 296 T CB 1.034 69.662 68.868 -0.399 0.000 1.055 296 T HN 0.570 nan 8.240 nan 0.000 0.500 297 L N 2.488 123.460 121.223 -0.418 0.000 2.406 297 L HA 0.729 5.069 4.340 0.001 0.000 0.272 297 L C -1.241 175.414 176.870 -0.358 0.000 0.980 297 L CA -0.669 53.882 54.840 -0.482 0.000 0.831 297 L CB 1.283 42.770 42.059 -0.954 0.000 1.253 297 L HN 0.979 nan 8.230 nan 0.000 0.406 298 K N 4.090 124.338 120.400 -0.252 0.000 2.652 298 K HA 0.542 4.863 4.320 0.001 0.000 0.249 298 K C -2.750 173.775 176.600 -0.126 0.000 0.986 298 K CA -1.217 54.957 56.287 -0.188 0.000 0.867 298 K CB 1.356 33.744 32.500 -0.187 0.000 1.201 298 K HN 0.336 nan 8.250 nan 0.000 0.450 299 P HA 0.210 nan 4.420 nan 0.000 0.215 299 P C 0.128 177.368 177.300 -0.100 0.000 1.872 299 P CA -0.202 62.834 63.100 -0.106 0.000 0.996 299 P CB 0.778 32.436 31.700 -0.070 0.000 1.772 304 P HA -0.086 nan 4.420 nan 0.000 0.213 304 P C 1.145 178.466 177.300 0.034 0.000 1.170 304 P CA 1.154 64.262 63.100 0.013 0.000 0.902 304 P CB 0.221 31.924 31.700 0.005 0.000 0.789 305 E N -1.135 119.084 120.200 0.031 0.000 2.216 305 E HA 0.037 4.387 4.350 0.001 0.000 0.192 305 E C 1.767 178.386 176.600 0.031 0.000 0.973 305 E CA 0.551 56.968 56.400 0.027 0.000 0.851 305 E CB -0.242 29.467 29.700 0.015 0.000 0.804 305 E HN 0.058 nan 8.360 nan 0.000 0.477 306 A N 0.011 122.854 122.820 0.040 0.000 2.132 306 A HA 0.031 4.351 4.320 0.001 0.000 0.213 306 A C 1.634 179.229 177.584 0.018 0.000 1.154 306 A CA 0.011 52.058 52.037 0.017 0.000 0.753 306 A CB -0.425 18.579 19.000 0.008 0.000 0.826 306 A HN 0.430 nan 8.150 nan 0.000 0.469 307 F N -0.313 119.588 119.950 -0.081 0.000 2.335 307 F HA 0.092 4.619 4.527 0.001 0.000 0.296 307 F C 1.702 177.439 175.800 -0.105 0.000 1.091 307 F CA 0.841 58.775 58.000 -0.110 0.000 1.399 307 F CB 0.160 39.100 39.000 -0.099 0.000 1.067 307 F HN 0.137 nan 8.300 nan 0.000 0.520 308 L N 0.942 122.188 121.223 0.038 0.000 2.291 308 L HA -0.128 4.213 4.340 0.001 0.000 0.214 308 L C 1.610 178.399 176.870 -0.134 0.000 1.120 308 L CA 1.262 56.086 54.840 -0.027 0.000 0.799 308 L CB -0.916 41.170 42.059 0.045 0.000 0.925 308 L HN 0.397 nan 8.230 nan 0.000 0.446 309 Q N -1.072 118.648 119.800 -0.135 0.000 2.408 309 Q HA -0.128 4.212 4.340 0.001 0.000 0.214 309 Q C 1.365 177.244 176.000 -0.202 0.000 0.957 309 Q CA 0.609 56.330 55.803 -0.136 0.000 0.965 309 Q CB -0.273 28.412 28.738 -0.090 0.000 0.991 309 Q HN 0.426 nan 8.270 nan 0.000 0.505 310 E N 0.313 120.329 120.200 -0.306 0.000 2.299 310 E HA -0.049 4.302 4.350 0.001 0.000 0.193 310 E C 1.415 177.836 176.600 -0.298 0.000 0.998 310 E CA 0.734 56.923 56.400 -0.351 0.000 0.851 310 E CB 0.053 29.425 29.700 -0.546 0.000 0.795 310 E HN 0.563 nan 8.360 nan 0.000 0.492 311 A N 1.031 123.683 122.820 -0.280 0.000 1.929 311 A HA -0.157 4.163 4.320 0.001 0.000 0.216 311 A C 2.077 179.491 177.584 -0.283 0.000 1.176 311 A CA 0.818 52.668 52.037 -0.311 0.000 0.628 311 A CB -0.289 18.535 19.000 -0.295 0.000 0.816 311 A HN 0.166 nan 8.150 nan 0.000 0.444 312 Q N 0.097 119.786 119.800 -0.186 0.000 2.133 312 Q HA -0.171 4.170 4.340 0.001 0.000 0.208 312 Q C 2.283 178.230 176.000 -0.089 0.000 0.991 312 Q CA 1.901 57.639 55.803 -0.109 0.000 0.867 312 Q CB -1.089 27.615 28.738 -0.058 0.000 0.911 312 Q HN 0.523 nan 8.270 nan 0.000 0.417 313 V N 0.392 120.242 119.914 -0.107 0.000 2.323 313 V HA -0.208 3.913 4.120 0.001 0.000 0.244 313 V C 2.325 178.305 176.094 -0.191 0.000 1.041 313 V CA 1.714 63.961 62.300 -0.088 0.000 1.025 313 V CB -0.585 31.188 31.823 -0.085 0.000 0.656 313 V HN 0.308 nan 8.190 nan 0.000 0.451 314 M N -0.413 119.039 119.600 -0.247 0.000 2.296 314 M HA -0.129 4.352 4.480 0.001 0.000 0.265 314 M C 2.191 178.290 176.300 -0.335 0.000 1.064 314 M CA 1.573 56.700 55.300 -0.288 0.000 1.109 314 M CB -0.388 32.013 32.600 -0.332 0.000 1.396 314 M HN 0.289 nan 8.290 nan 0.000 0.430 315 K N -0.018 120.136 120.400 -0.409 0.000 2.155 315 K HA -0.053 4.267 4.320 0.001 0.000 0.203 315 K C 1.961 178.568 176.600 0.011 0.000 1.052 315 K CA 0.725 56.776 56.287 -0.393 0.000 0.948 315 K CB 0.032 32.274 32.500 -0.431 0.000 0.728 315 K HN 0.177 nan 8.250 nan 0.000 0.448 316 K N 0.715 121.096 120.400 -0.033 0.000 2.167 316 K HA 0.062 4.382 4.320 0.001 0.000 0.203 316 K C 0.764 177.365 176.600 0.001 0.000 1.052 316 K CA 0.527 56.827 56.287 0.021 0.000 0.956 316 K CB 0.034 32.540 32.500 0.011 0.000 0.735 316 K HN 0.132 nan 8.250 nan 0.000 0.451 317 L N 1.640 122.818 121.223 -0.075 0.000 2.305 317 L HA 0.311 4.651 4.340 0.001 0.000 0.281 317 L C 0.238 177.148 176.870 0.066 0.000 1.085 317 L CA -0.411 54.448 54.840 0.031 0.000 0.813 317 L CB 0.823 42.835 42.059 -0.079 0.000 1.157 317 L HN -0.008 nan 8.230 nan 0.000 0.436 318 R N 3.590 124.139 120.500 0.082 0.000 2.508 318 R HA 0.435 4.775 4.340 0.001 0.000 0.283 318 R C -1.730 174.358 176.300 -0.354 0.000 1.120 318 R CA -0.562 55.503 56.100 -0.058 0.000 0.958 318 R CB 1.272 31.614 30.300 0.070 0.000 1.215 318 R HN 0.765 nan 8.270 nan 0.000 0.427 319 H N 2.397 121.190 119.070 -0.461 0.000 3.060 319 H HA 0.027 4.584 4.556 0.001 0.000 0.330 319 H C -0.580 174.590 175.328 -0.264 0.000 1.305 319 H CA -0.372 55.350 56.048 -0.543 0.000 1.209 319 H CB 2.302 31.448 29.762 -1.027 0.000 1.913 319 H HN 0.791 nan 8.280 nan 0.000 0.534 320 E N 1.487 121.382 120.200 -0.509 0.000 2.204 320 E HA -0.110 4.241 4.350 0.001 0.000 0.195 320 E C 0.318 176.884 176.600 -0.056 0.000 0.990 320 E CA 0.817 57.076 56.400 -0.236 0.000 0.821 320 E CB 0.371 29.922 29.700 -0.248 0.000 0.750 320 E HN 0.289 nan 8.360 nan 0.000 0.477 321 K N 0.079 120.570 120.400 0.153 0.000 2.397 321 K HA 0.257 4.577 4.320 0.001 0.000 0.202 321 K C 0.244 176.879 176.600 0.058 0.000 1.022 321 K CA 0.005 56.369 56.287 0.128 0.000 1.141 321 K CB 0.501 33.094 32.500 0.155 0.000 0.857 321 K HN 0.125 nan 8.250 nan 0.000 0.514 322 L N 0.934 122.175 121.223 0.029 0.000 2.342 322 L HA 0.399 4.740 4.340 0.001 0.000 0.271 322 L C 0.078 176.915 176.870 -0.055 0.000 1.008 322 L CA -1.386 53.436 54.840 -0.030 0.000 0.818 322 L CB 2.055 44.083 42.059 -0.053 0.000 1.296 322 L HN -0.303 nan 8.230 nan 0.000 0.427 323 V N 1.417 121.284 119.914 -0.078 0.000 2.599 323 V HA -0.025 4.095 4.120 0.001 0.000 0.300 323 V C 0.261 176.279 176.094 -0.127 0.000 1.034 323 V CA -0.156 62.076 62.300 -0.113 0.000 1.115 323 V CB 0.659 32.394 31.823 -0.146 0.000 0.934 323 V HN 0.702 nan 8.190 nan 0.000 0.485 324 Q N 3.470 123.190 119.800 -0.134 0.000 2.279 324 Q HA 0.403 4.743 4.340 0.001 0.000 0.256 324 Q C -0.736 175.147 176.000 -0.195 0.000 0.937 324 Q CA -0.439 55.312 55.803 -0.087 0.000 0.933 324 Q CB 1.281 30.055 28.738 0.059 0.000 1.189 324 Q HN 0.678 nan 8.270 nan 0.000 0.417 325 L N 4.952 126.085 121.223 -0.149 0.000 2.485 325 L HA 0.040 4.380 4.340 0.001 0.000 0.275 325 L C -0.464 176.503 176.870 0.161 0.000 1.207 325 L CA 0.922 55.643 54.840 -0.197 0.000 0.855 325 L CB 0.196 41.953 42.059 -0.503 0.000 1.114 325 L HN 0.748 nan 8.230 nan 0.000 0.485 326 Y N 3.597 123.905 120.300 0.012 0.000 2.576 326 Y HA 0.641 5.192 4.550 0.001 0.000 0.282 326 Y C 0.775 176.688 175.900 0.022 0.000 1.139 326 Y CA 0.012 58.143 58.100 0.052 0.000 1.265 326 Y CB -0.486 37.849 38.460 -0.209 0.000 1.376 326 Y HN 0.661 nan 8.280 nan 0.000 0.511 327 A N -0.163 122.650 122.820 -0.011 0.000 2.606 327 A HA 0.697 5.018 4.320 0.001 0.000 0.293 327 A C -1.659 175.895 177.584 -0.050 0.000 1.082 327 A CA -0.276 51.718 52.037 -0.072 0.000 0.685 327 A CB 1.302 20.012 19.000 -0.483 0.000 1.284 327 A HN 0.172 nan 8.150 nan 0.000 0.408 328 V N -1.082 118.845 119.914 0.023 0.000 2.709 328 V HA 0.835 4.955 4.120 0.001 0.000 0.308 328 V C -0.909 175.219 176.094 0.058 0.000 1.062 328 V CA -0.756 61.562 62.300 0.029 0.000 0.901 328 V CB 1.349 33.182 31.823 0.017 0.000 1.003 328 V HN 0.864 nan 8.190 nan 0.000 0.425 329 V N 4.002 123.974 119.914 0.098 0.000 2.328 329 V HA 0.327 4.448 4.120 0.001 0.000 0.278 329 V C 1.373 177.537 176.094 0.117 0.000 1.021 329 V CA 0.807 63.178 62.300 0.119 0.000 0.838 329 V CB 0.680 32.612 31.823 0.182 0.000 0.999 329 V HN 1.141 nan 8.190 nan 0.000 0.447 330 S N 4.099 119.849 115.700 0.083 0.000 2.343 330 S HA -0.078 4.393 4.470 0.001 0.000 0.219 330 S C 0.955 175.591 174.600 0.059 0.000 1.033 330 S CA 1.405 59.644 58.200 0.065 0.000 1.014 330 S CB 0.174 63.407 63.200 0.055 0.000 0.915 330 S HN 0.876 nan 8.310 nan 0.000 0.435 331 E N 1.234 121.465 120.200 0.051 0.000 2.849 331 E HA 0.239 4.589 4.350 0.001 0.000 0.257 331 E C -0.045 176.567 176.600 0.019 0.000 1.306 331 E CA -0.662 55.758 56.400 0.033 0.000 1.058 331 E CB 0.137 29.854 29.700 0.027 0.000 1.249 331 E HN 0.389 nan 8.360 nan 0.000 0.638 332 E N 1.552 121.749 120.200 -0.006 0.000 2.289 332 E HA 0.180 4.530 4.350 0.001 0.000 0.278 332 E C -2.324 174.267 176.600 -0.015 0.000 1.032 332 E CA -1.995 54.381 56.400 -0.040 0.000 0.854 332 E CB 0.148 29.813 29.700 -0.059 0.000 1.046 332 E HN 0.123 nan 8.360 nan 0.000 0.409 333 P HA 0.231 nan 4.420 nan 0.000 0.281 333 P C -0.120 177.062 177.300 -0.196 0.000 1.252 333 P CA -0.586 62.422 63.100 -0.152 0.000 0.778 333 P CB 0.342 31.928 31.700 -0.189 0.000 0.895 334 I N 0.531 120.942 120.570 -0.265 0.000 2.823 334 I HA 0.408 4.578 4.170 0.001 0.000 0.290 334 I C -0.843 175.018 176.117 -0.426 0.000 1.091 334 I CA -0.601 60.606 61.300 -0.156 0.000 1.365 334 I CB 0.045 38.042 38.000 -0.005 0.000 1.427 334 I HN 0.232 nan 8.210 nan 0.000 0.583 335 Y N 4.821 125.133 120.300 0.020 0.000 2.315 335 Y HA 0.544 5.095 4.550 0.001 0.000 0.324 335 Y C -0.612 175.287 175.900 -0.001 0.000 1.062 335 Y CA -0.745 57.358 58.100 0.006 0.000 1.159 335 Y CB 1.451 39.891 38.460 -0.033 0.000 1.145 335 Y HN 0.421 nan 8.280 nan 0.000 0.442 336 I N 4.924 125.564 120.570 0.116 0.000 2.304 336 I HA 0.349 4.519 4.170 0.001 0.000 0.291 336 I C -0.490 175.627 176.117 -0.000 0.000 1.018 336 I CA -0.859 60.450 61.300 0.015 0.000 1.260 336 I CB 0.945 38.915 38.000 -0.050 0.000 1.390 336 I HN 0.239 nan 8.210 nan 0.000 0.475 337 V N 5.831 125.713 119.914 -0.053 0.000 2.398 337 V HA 0.457 4.577 4.120 0.001 0.000 0.286 337 V C 0.511 176.510 176.094 -0.158 0.000 1.026 337 V CA -0.323 61.931 62.300 -0.076 0.000 0.868 337 V CB 1.615 33.352 31.823 -0.143 0.000 0.982 337 V HN 0.925 nan 8.190 nan 0.000 0.443 338 T N 0.745 115.172 114.554 -0.211 0.000 2.888 338 T HA 0.628 4.978 4.350 0.001 0.000 0.288 338 T C -0.247 174.051 174.700 -0.670 0.000 1.063 338 T CA -0.898 60.931 62.100 -0.453 0.000 1.010 338 T CB 1.772 70.466 68.868 -0.289 0.000 1.214 338 T HN 0.810 nan 8.240 nan 0.000 0.533 339 E N 0.167 119.783 120.200 -0.973 0.000 2.438 339 E HA 0.083 4.434 4.350 0.001 0.000 0.261 339 E C -1.232 175.343 176.600 -0.042 0.000 1.103 339 E CA -0.737 55.392 56.400 -0.452 0.000 0.959 339 E CB 0.210 29.778 29.700 -0.220 0.000 0.958 339 E HN 0.596 nan 8.360 nan 0.000 0.447 340 Y N 2.253 122.544 120.300 -0.016 0.000 2.341 340 Y HA 0.232 4.782 4.550 0.001 0.000 0.340 340 Y C -0.709 175.196 175.900 0.008 0.000 0.997 340 Y CA -1.345 56.764 58.100 0.015 0.000 1.149 340 Y CB 1.041 39.544 38.460 0.071 0.000 1.171 340 Y HN 0.446 nan 8.280 nan 0.000 0.494 341 M N 5.916 125.210 119.600 -0.510 0.000 2.055 341 M HA 0.153 4.633 4.480 0.001 0.000 0.347 341 M C 1.089 176.936 176.300 -0.756 0.000 1.123 341 M CA -0.201 54.817 55.300 -0.470 0.000 1.035 341 M CB 0.922 33.361 32.600 -0.268 0.000 1.484 341 M HN 0.801 nan 8.290 nan 0.000 0.428 342 S N 1.677 117.018 115.700 -0.599 0.000 2.507 342 S HA -0.024 4.447 4.470 0.001 0.000 0.235 342 S C 0.991 175.462 174.600 -0.216 0.000 0.988 342 S CA 0.734 58.642 58.200 -0.487 0.000 0.944 342 S CB 0.043 63.183 63.200 -0.100 0.000 0.762 342 S HN 0.507 nan 8.310 nan 0.000 0.526 343 K N 1.518 121.802 120.400 -0.192 0.000 2.399 343 K HA 0.399 4.719 4.320 0.001 0.000 0.204 343 K C 1.264 177.850 176.600 -0.024 0.000 1.023 343 K CA 0.297 56.545 56.287 -0.066 0.000 1.127 343 K CB -0.211 32.210 32.500 -0.131 0.000 0.856 343 K HN 0.479 nan 8.250 nan 0.000 0.514 344 G N 1.462 110.224 108.800 -0.063 0.000 2.692 344 G HA2 -0.340 3.621 3.960 0.001 0.000 0.248 344 G HA3 -0.340 3.621 3.960 0.001 0.000 0.248 344 G C 0.432 175.361 174.900 0.048 0.000 1.340 344 G CA -0.305 44.813 45.100 0.030 0.000 0.896 344 G HN 0.469 nan 8.290 nan 0.000 0.570 345 C N -0.796 118.578 119.300 0.123 0.000 2.656 345 C HA 0.638 5.099 4.460 0.001 0.000 0.391 345 C C 2.181 177.234 174.990 0.104 0.000 1.300 345 C CA 0.034 59.133 59.018 0.136 0.000 2.302 345 C CB 0.595 28.456 27.740 0.201 0.000 2.655 345 C HN 1.412 nan 8.230 nan 0.000 0.656 346 L N 1.903 123.175 121.223 0.082 0.000 2.046 346 L HA -0.025 4.315 4.340 0.001 0.000 0.208 346 L C 2.143 179.110 176.870 0.163 0.000 1.077 346 L CA 1.850 56.749 54.840 0.098 0.000 0.747 346 L CB -1.230 40.868 42.059 0.065 0.000 0.896 346 L HN 0.913 nan 8.230 nan 0.000 0.432 347 L N -0.720 120.576 121.223 0.122 0.000 2.131 347 L HA -0.186 4.155 4.340 0.001 0.000 0.210 347 L C 1.808 178.745 176.870 0.112 0.000 1.092 347 L CA 1.887 56.794 54.840 0.112 0.000 0.759 347 L CB -0.794 41.309 42.059 0.074 0.000 0.903 347 L HN 0.283 nan 8.230 nan 0.000 0.435 348 D N -1.506 118.965 120.400 0.118 0.000 2.249 348 D HA -0.115 4.525 4.640 0.001 0.000 0.205 348 D C 1.880 178.270 176.300 0.150 0.000 0.962 348 D CA 0.743 54.806 54.000 0.104 0.000 0.860 348 D CB -0.109 40.739 40.800 0.080 0.000 0.955 348 D HN 0.338 nan 8.370 nan 0.000 0.505 349 F N 1.032 120.999 119.950 0.029 0.000 2.102 349 F HA -0.162 4.365 4.527 0.001 0.000 0.298 349 F C 1.956 177.776 175.800 0.033 0.000 1.105 349 F CA 0.877 58.897 58.000 0.032 0.000 1.239 349 F CB -0.127 38.893 39.000 0.033 0.000 0.991 349 F HN -0.102 nan 8.300 nan 0.000 0.474 350 L N 0.470 121.796 121.223 0.172 0.000 2.093 350 L HA -0.165 4.176 4.340 0.001 0.000 0.208 350 L C 2.140 179.005 176.870 -0.007 0.000 1.085 350 L CA 1.847 56.734 54.840 0.079 0.000 0.755 350 L CB -0.990 41.147 42.059 0.130 0.000 0.904 350 L HN 0.119 nan 8.230 nan 0.000 0.435 351 K N -1.316 119.090 120.400 0.010 0.000 2.243 351 K HA 0.117 4.438 4.320 0.001 0.000 0.201 351 K C 1.321 177.892 176.600 -0.048 0.000 1.051 351 K CA 0.491 56.772 56.287 -0.011 0.000 0.970 351 K CB -0.276 32.232 32.500 0.013 0.000 0.755 351 K HN 0.351 nan 8.250 nan 0.000 0.465 352 G N 0.927 109.686 108.800 -0.068 0.000 2.525 352 G HA2 -0.094 3.867 3.960 0.001 0.000 0.276 352 G HA3 -0.094 3.867 3.960 0.001 0.000 0.276 352 G C 0.572 175.397 174.900 -0.126 0.000 1.388 352 G CA -0.347 44.703 45.100 -0.083 0.000 1.050 352 G HN 0.019 nan 8.290 nan 0.000 0.520 353 E N -0.947 119.196 120.200 -0.095 0.000 2.136 353 E HA -0.221 4.130 4.350 0.001 0.000 0.208 353 E C 2.577 179.119 176.600 -0.097 0.000 1.035 353 E CA 1.639 57.999 56.400 -0.067 0.000 0.838 353 E CB -0.141 29.558 29.700 -0.001 0.000 0.748 353 E HN 0.309 nan 8.360 nan 0.000 0.459 354 M N -0.749 118.722 119.600 -0.214 0.000 2.296 354 M HA -0.070 4.411 4.480 0.001 0.000 0.265 354 M C 2.345 178.495 176.300 -0.251 0.000 1.064 354 M CA 1.143 56.278 55.300 -0.275 0.000 1.109 354 M CB -1.544 30.499 32.600 -0.929 0.000 1.396 354 M HN 0.128 nan 8.290 nan 0.000 0.430 355 G N 2.254 110.896 108.800 -0.263 0.000 2.624 355 G HA2 -0.313 3.647 3.960 0.001 0.000 0.221 355 G HA3 -0.313 3.647 3.960 0.001 0.000 0.221 355 G C 1.536 176.329 174.900 -0.179 0.000 1.169 355 G CA 1.747 46.742 45.100 -0.174 0.000 0.771 355 G HN 0.652 nan 8.290 nan 0.000 0.598 356 K N -0.512 119.696 120.400 -0.320 0.000 2.365 356 K HA 0.027 4.347 4.320 0.001 0.000 0.199 356 K C 1.896 178.253 176.600 -0.406 0.000 1.045 356 K CA 1.079 57.123 56.287 -0.406 0.000 0.962 356 K CB -0.286 31.879 32.500 -0.559 0.000 0.759 356 K HN 0.509 nan 8.250 nan 0.000 0.469 357 Y N 1.681 121.955 120.300 -0.043 0.000 2.476 357 Y HA 0.231 4.781 4.550 0.001 0.000 0.283 357 Y C 0.910 176.809 175.900 -0.001 0.000 1.109 357 Y CA -0.718 57.370 58.100 -0.021 0.000 1.246 357 Y CB 0.157 38.601 38.460 -0.027 0.000 1.068 357 Y HN -0.183 nan 8.280 nan 0.000 0.552 358 L N 2.945 124.237 121.223 0.116 0.000 2.601 358 L HA -0.034 4.307 4.340 0.001 0.000 0.277 358 L C 0.213 177.132 176.870 0.081 0.000 1.219 358 L CA 0.458 55.356 54.840 0.097 0.000 0.915 358 L CB 0.055 42.164 42.059 0.083 0.000 1.160 358 L HN 0.172 nan 8.230 nan 0.000 0.494 359 R N 2.526 123.076 120.500 0.084 0.000 2.873 359 R HA 0.334 4.674 4.340 0.001 0.000 0.264 359 R C 1.002 177.340 176.300 0.063 0.000 1.026 359 R CA -0.998 55.156 56.100 0.090 0.000 1.002 359 R CB 1.223 31.592 30.300 0.115 0.000 1.174 359 R HN 0.568 nan 8.270 nan 0.000 0.488 360 L N 1.744 123.018 121.223 0.086 0.000 2.011 360 L HA -0.247 4.094 4.340 0.001 0.000 0.225 360 L C -0.712 176.153 176.870 -0.009 0.000 1.084 360 L CA 2.544 57.413 54.840 0.047 0.000 0.791 360 L CB -1.240 40.846 42.059 0.044 0.000 0.898 360 L HN 0.402 nan 8.230 nan 0.000 0.440 361 P HA -0.210 nan 4.420 nan 0.000 0.217 361 P C 1.324 178.547 177.300 -0.129 0.000 1.151 361 P CA 1.518 64.349 63.100 -0.448 0.000 0.849 361 P CB 0.040 31.402 31.700 -0.564 0.000 0.787 362 Q N -1.338 118.435 119.800 -0.046 0.000 2.137 362 Q HA 0.023 4.364 4.340 0.001 0.000 0.198 362 Q C 2.167 178.194 176.000 0.045 0.000 0.960 362 Q CA 1.022 56.833 55.803 0.014 0.000 0.847 362 Q CB -0.900 27.872 28.738 0.056 0.000 0.915 362 Q HN 0.247 nan 8.270 nan 0.000 0.448 363 L N -0.828 120.425 121.223 0.050 0.000 2.109 363 L HA -0.100 4.240 4.340 0.001 0.000 0.207 363 L C 2.004 178.897 176.870 0.037 0.000 1.086 363 L CA 0.534 55.405 54.840 0.051 0.000 0.760 363 L CB -0.293 41.792 42.059 0.043 0.000 0.910 363 L HN 0.082 nan 8.230 nan 0.000 0.437 364 V N -0.140 119.804 119.914 0.051 0.000 2.358 364 V HA -0.302 3.818 4.120 0.001 0.000 0.246 364 V C 2.105 178.250 176.094 0.085 0.000 1.047 364 V CA 2.071 64.398 62.300 0.045 0.000 1.035 364 V CB -0.402 31.464 31.823 0.072 0.000 0.658 364 V HN 0.449 nan 8.190 nan 0.000 0.452 365 D N -0.104 120.352 120.400 0.093 0.000 2.104 365 D HA -0.228 4.412 4.640 0.001 0.000 0.194 365 D C 2.167 178.506 176.300 0.065 0.000 0.994 365 D CA 1.799 55.843 54.000 0.074 0.000 0.830 365 D CB -0.144 40.682 40.800 0.045 0.000 0.959 365 D HN 0.390 nan 8.370 nan 0.000 0.452 366 M N -0.135 119.499 119.600 0.057 0.000 2.213 366 M HA -0.098 4.383 4.480 0.001 0.000 0.263 366 M C 2.303 178.650 176.300 0.079 0.000 1.062 366 M CA 1.420 56.750 55.300 0.051 0.000 1.105 366 M CB -0.178 32.447 32.600 0.042 0.000 1.385 366 M HN 0.083 nan 8.290 nan 0.000 0.417 367 A N 0.587 123.461 122.820 0.089 0.000 1.898 367 A HA 0.021 4.342 4.320 0.001 0.000 0.216 367 A C 2.434 180.170 177.584 0.254 0.000 1.181 367 A CA 1.746 53.872 52.037 0.148 0.000 0.620 367 A CB -0.916 18.135 19.000 0.085 0.000 0.819 367 A HN 0.475 nan 8.150 nan 0.000 0.442 368 A N -0.508 122.415 122.820 0.170 0.000 1.972 368 A HA -0.216 4.104 4.320 0.001 0.000 0.219 368 A C 2.088 179.744 177.584 0.120 0.000 1.169 368 A CA 1.681 53.807 52.037 0.148 0.000 0.635 368 A CB -0.516 18.549 19.000 0.108 0.000 0.810 368 A HN 0.684 nan 8.150 nan 0.000 0.446 369 Q N -0.811 119.050 119.800 0.102 0.000 2.187 369 Q HA 0.031 4.371 4.340 0.001 0.000 0.199 369 Q C 1.877 177.923 176.000 0.076 0.000 0.957 369 Q CA 1.089 56.938 55.803 0.078 0.000 0.857 369 Q CB -0.205 28.564 28.738 0.050 0.000 0.929 369 Q HN 0.746 nan 8.270 nan 0.000 0.453 370 I N 0.897 121.536 120.570 0.116 0.000 2.193 370 I HA -0.218 3.952 4.170 0.001 0.000 0.240 370 I C 2.493 178.626 176.117 0.027 0.000 1.084 370 I CA 0.927 62.289 61.300 0.104 0.000 1.365 370 I CB -0.517 37.608 38.000 0.208 0.000 1.064 370 I HN 0.106 nan 8.210 nan 0.000 0.410 371 A N -0.012 122.866 122.820 0.097 0.000 1.971 371 A HA -0.334 3.986 4.320 0.001 0.000 0.222 371 A C 2.485 180.005 177.584 -0.106 0.000 1.182 371 A CA 2.624 54.582 52.037 -0.132 0.000 0.649 371 A CB -1.055 17.930 19.000 -0.026 0.000 0.818 371 A HN 0.437 nan 8.150 nan 0.000 0.458 372 S N -1.035 114.659 115.700 -0.009 0.000 2.356 372 S HA -0.024 4.447 4.470 0.001 0.000 0.223 372 S C 2.054 176.598 174.600 -0.093 0.000 1.032 372 S CA 1.743 59.954 58.200 0.018 0.000 1.005 372 S CB -0.745 62.519 63.200 0.107 0.000 0.867 372 S HN 0.763 nan 8.310 nan 0.000 0.449 373 G N 1.580 110.314 108.800 -0.110 0.000 2.459 373 G HA2 -0.185 3.775 3.960 0.001 0.000 0.217 373 G HA3 -0.185 3.775 3.960 0.001 0.000 0.217 373 G C 1.400 176.147 174.900 -0.255 0.000 1.183 373 G CA 1.089 46.068 45.100 -0.201 0.000 0.776 373 G HN 0.425 nan 8.290 nan 0.000 0.552 374 M N 1.186 120.559 119.600 -0.377 0.000 2.374 374 M HA 0.145 4.625 4.480 0.001 0.000 0.264 374 M C 2.773 178.779 176.300 -0.490 0.000 1.067 374 M CA 0.679 55.582 55.300 -0.662 0.000 1.103 374 M CB -0.949 30.718 32.600 -1.556 0.000 1.402 374 M HN 0.339 nan 8.290 nan 0.000 0.444 375 A N -1.435 121.233 122.820 -0.253 0.000 1.975 375 A HA -0.154 4.167 4.320 0.001 0.000 0.215 375 A C 2.084 179.651 177.584 -0.028 0.000 1.170 375 A CA 0.660 52.691 52.037 -0.010 0.000 0.656 375 A CB -0.873 18.159 19.000 0.053 0.000 0.821 375 A HN 0.490 nan 8.150 nan 0.000 0.449 376 Y N 0.693 120.837 120.300 -0.261 0.000 2.242 376 Y HA -0.154 4.397 4.550 0.001 0.000 0.291 376 Y C 2.070 177.877 175.900 -0.154 0.000 1.137 376 Y CA 1.844 59.781 58.100 -0.273 0.000 1.181 376 Y CB -0.215 37.819 38.460 -0.711 0.000 0.989 376 Y HN 0.054 nan 8.280 nan 0.000 0.527 377 V N 1.174 121.002 119.914 -0.144 0.000 2.343 377 V HA -0.300 3.820 4.120 0.001 0.000 0.247 377 V C 2.394 178.451 176.094 -0.061 0.000 1.051 377 V CA 2.316 64.542 62.300 -0.122 0.000 1.036 377 V CB -0.751 31.058 31.823 -0.023 0.000 0.654 377 V HN 0.577 nan 8.190 nan 0.000 0.451 378 E N 0.384 120.581 120.200 -0.005 0.000 2.152 378 E HA -0.193 4.158 4.350 0.001 0.000 0.192 378 E C 2.366 178.972 176.600 0.009 0.000 0.983 378 E CA 0.804 57.249 56.400 0.076 0.000 0.818 378 E CB -0.045 29.778 29.700 0.205 0.000 0.758 378 E HN 0.553 nan 8.360 nan 0.000 0.467 379 R N -0.296 120.168 120.500 -0.061 0.000 2.148 379 R HA -0.012 4.328 4.340 0.001 0.000 0.227 379 R C 1.881 178.113 176.300 -0.114 0.000 1.103 379 R CA 0.998 57.050 56.100 -0.080 0.000 0.983 379 R CB -0.065 30.181 30.300 -0.091 0.000 0.874 379 R HN 0.290 nan 8.270 nan 0.000 0.451 380 M N 0.512 119.997 119.600 -0.193 0.000 2.618 380 M HA 0.037 4.518 4.480 0.001 0.000 0.240 380 M C -0.274 176.115 176.300 0.149 0.000 1.123 380 M CA 0.464 55.713 55.300 -0.085 0.000 1.060 380 M CB -0.994 31.441 32.600 -0.275 0.000 1.535 380 M HN 0.164 nan 8.290 nan 0.000 0.507 381 N N -0.453 118.290 118.700 0.071 0.000 2.721 381 N HA -0.238 4.503 4.740 0.001 0.000 0.249 381 N C -1.069 174.460 175.510 0.032 0.000 1.072 381 N CA 0.435 53.513 53.050 0.045 0.000 0.710 381 N CB -1.476 37.007 38.487 -0.008 0.000 0.993 381 N HN 0.304 nan 8.380 nan 0.000 0.547 382 Y N -0.678 119.601 120.300 -0.036 0.000 2.534 382 Y HA 0.703 5.254 4.550 0.001 0.000 0.329 382 Y C 0.727 176.644 175.900 0.028 0.000 1.154 382 Y CA -0.823 57.267 58.100 -0.016 0.000 1.192 382 Y CB 1.240 39.679 38.460 -0.035 0.000 1.275 382 Y HN -0.194 nan 8.280 nan 0.000 0.491 383 V N 1.377 121.403 119.914 0.186 0.000 2.769 383 V HA 0.190 4.310 4.120 0.001 0.000 0.312 383 V C 0.311 176.510 176.094 0.176 0.000 1.061 383 V CA -0.662 61.740 62.300 0.170 0.000 0.931 383 V CB 1.695 33.588 31.823 0.117 0.000 1.010 383 V HN 0.896 nan 8.190 nan 0.000 0.433 384 H N 3.201 122.341 119.070 0.118 0.000 2.355 384 H HA 0.193 4.750 4.556 0.001 0.000 0.312 384 H C 1.303 176.678 175.328 0.078 0.000 1.051 384 H CA 1.581 57.685 56.048 0.093 0.000 1.389 384 H CB 0.561 30.379 29.762 0.094 0.000 1.455 384 H HN 0.716 nan 8.280 nan 0.000 0.575 385 R N -0.841 119.848 120.500 0.315 0.000 3.489 385 R HA -0.145 4.195 4.340 0.001 0.000 0.489 385 R C -0.427 176.076 176.300 0.338 0.000 0.770 385 R CA 1.209 57.396 56.100 0.144 0.000 1.404 385 R CB -1.411 28.724 30.300 -0.275 0.000 2.091 385 R HN 0.297 nan 8.270 nan 0.000 0.456 386 D N 0.073 120.830 120.400 0.596 0.000 2.785 386 D HA 0.133 4.774 4.640 0.001 0.000 0.324 386 D C -0.966 175.529 176.300 0.326 0.000 1.523 386 D CA -0.409 53.878 54.000 0.477 0.000 0.789 386 D CB 0.413 41.437 40.800 0.373 0.000 1.171 386 D HN -0.003 nan 8.370 nan 0.000 0.447 387 L N 2.801 124.125 121.223 0.170 0.000 2.562 387 L HA 0.246 4.586 4.340 0.001 0.000 0.271 387 L C 0.162 177.099 176.870 0.112 0.000 1.167 387 L CA 0.948 55.763 54.840 -0.042 0.000 0.917 387 L CB -0.394 41.699 42.059 0.056 0.000 1.187 387 L HN 0.226 nan 8.230 nan 0.000 0.482 388 R N 3.619 124.124 120.500 0.007 0.000 2.709 388 R HA 0.578 4.919 4.340 0.001 0.000 0.270 388 R C 0.245 176.547 176.300 0.002 0.000 1.038 388 R CA -0.348 55.720 56.100 -0.053 0.000 0.872 388 R CB 0.297 30.142 30.300 -0.759 0.000 1.259 388 R HN 0.343 nan 8.270 nan 0.000 0.473 389 A N 1.180 124.057 122.820 0.096 0.000 1.958 389 A HA -0.205 4.116 4.320 0.001 0.000 0.221 389 A C 2.098 179.712 177.584 0.050 0.000 1.178 389 A CA 2.480 54.571 52.037 0.090 0.000 0.642 389 A CB -0.892 18.194 19.000 0.142 0.000 0.816 389 A HN 0.882 nan 8.150 nan 0.000 0.453 390 A N -0.932 121.877 122.820 -0.019 0.000 2.172 390 A HA -0.077 4.243 4.320 0.001 0.000 0.216 390 A C 1.468 179.132 177.584 0.134 0.000 1.154 390 A CA 1.334 53.370 52.037 -0.002 0.000 0.701 390 A CB -0.324 18.607 19.000 -0.116 0.000 0.789 390 A HN 0.517 nan 8.150 nan 0.000 0.465 391 N N -0.128 118.643 118.700 0.119 0.000 2.234 391 N HA 0.200 4.941 4.740 0.001 0.000 0.227 391 N C -0.698 174.877 175.510 0.109 0.000 1.151 391 N CA 0.057 53.221 53.050 0.192 0.000 0.865 391 N CB 0.658 39.256 38.487 0.184 0.000 1.066 391 N HN 0.231 nan 8.380 nan 0.000 0.515 392 I N 1.700 122.323 120.570 0.087 0.000 2.377 392 I HA 0.354 4.524 4.170 0.001 0.000 0.293 392 I C 0.464 176.603 176.117 0.037 0.000 0.987 392 I CA -0.582 60.741 61.300 0.039 0.000 1.185 392 I CB 1.373 39.389 38.000 0.026 0.000 1.341 392 I HN -0.229 nan 8.210 nan 0.000 0.455 393 L N 5.843 127.056 121.223 -0.017 0.000 2.375 393 L HA 0.670 5.010 4.340 0.001 0.000 0.268 393 L C -0.394 176.406 176.870 -0.116 0.000 1.058 393 L CA -0.892 53.915 54.840 -0.054 0.000 0.803 393 L CB 1.912 43.915 42.059 -0.093 0.000 1.212 393 L HN 0.234 nan 8.230 nan 0.000 0.451 394 V N 0.606 120.412 119.914 -0.179 0.000 2.638 394 V HA 0.703 4.824 4.120 0.001 0.000 0.306 394 V C 0.290 176.227 176.094 -0.262 0.000 1.052 394 V CA -0.478 61.652 62.300 -0.283 0.000 0.885 394 V CB 1.544 33.039 31.823 -0.547 0.000 0.999 394 V HN 0.916 nan 8.190 nan 0.000 0.424 395 G N 1.915 110.585 108.800 -0.217 0.000 3.075 395 G HA2 0.622 4.583 3.960 0.001 0.000 0.253 395 G HA3 0.622 4.583 3.960 0.001 0.000 0.253 395 G C -0.715 174.109 174.900 -0.127 0.000 1.353 395 G CA -0.511 44.489 45.100 -0.165 0.000 1.051 395 G HN 0.596 nan 8.290 nan 0.000 0.553 396 E N -0.672 119.487 120.200 -0.068 0.000 2.418 396 E HA 0.144 4.495 4.350 0.001 0.000 0.261 396 E C 0.770 177.353 176.600 -0.029 0.000 1.070 396 E CA 0.732 57.115 56.400 -0.028 0.000 0.931 396 E CB 0.398 30.098 29.700 -0.000 0.000 0.954 396 E HN 0.570 nan 8.360 nan 0.000 0.439 397 N N 2.315 121.012 118.700 -0.006 0.000 2.741 397 N HA -0.248 4.492 4.740 0.001 0.000 0.251 397 N C -0.283 175.220 175.510 -0.012 0.000 1.112 397 N CA 1.124 54.173 53.050 -0.001 0.000 0.750 397 N CB -1.175 37.311 38.487 -0.003 0.000 1.119 397 N HN 0.609 nan 8.380 nan 0.000 0.561 398 L N -3.930 117.272 121.223 -0.035 0.000 4.937 398 L HA -0.272 4.069 4.340 0.001 0.000 0.422 398 L C -0.203 176.619 176.870 -0.080 0.000 1.059 398 L CA 0.713 55.517 54.840 -0.060 0.000 1.111 398 L CB -1.836 40.226 42.059 0.006 0.000 2.033 398 L HN 0.163 nan 8.230 nan 0.000 0.708 399 V N 0.491 120.360 119.914 -0.075 0.000 2.557 399 V HA -0.079 4.041 4.120 0.001 0.000 0.301 399 V C 0.862 176.901 176.094 -0.092 0.000 1.026 399 V CA 0.646 62.907 62.300 -0.064 0.000 1.137 399 V CB 0.934 32.723 31.823 -0.056 0.000 0.917 399 V HN 0.346 nan 8.190 nan 0.000 0.484 400 C N 6.020 125.283 119.300 -0.062 0.000 2.456 400 C HA 0.646 5.106 4.460 0.001 0.000 0.325 400 C C 0.132 175.098 174.990 -0.039 0.000 1.217 400 C CA -1.182 57.798 59.018 -0.064 0.000 1.687 400 C CB 1.145 28.862 27.740 -0.037 0.000 2.270 400 C HN 0.863 nan 8.230 nan 0.000 0.499 401 K N 1.711 122.083 120.400 -0.047 0.000 2.482 401 K HA 0.503 4.823 4.320 0.001 0.000 0.251 401 K C -1.139 175.441 176.600 -0.033 0.000 0.936 401 K CA -0.522 55.743 56.287 -0.037 0.000 0.791 401 K CB 2.105 34.572 32.500 -0.054 0.000 1.213 401 K HN 0.451 nan 8.250 nan 0.000 0.428 402 V N 2.724 122.624 119.914 -0.024 0.000 2.599 402 V HA 0.216 4.337 4.120 0.001 0.000 0.300 402 V C 0.347 176.440 176.094 -0.002 0.000 1.034 402 V CA 0.488 62.779 62.300 -0.016 0.000 1.115 402 V CB 0.664 32.470 31.823 -0.029 0.000 0.934 402 V HN 0.961 nan 8.190 nan 0.000 0.485 403 A N 4.152 126.989 122.820 0.028 0.000 2.525 403 A HA 0.850 5.171 4.320 0.001 0.000 0.291 403 A C -1.148 176.486 177.584 0.084 0.000 1.268 403 A CA -0.500 51.527 52.037 -0.018 0.000 0.712 403 A CB 1.973 20.889 19.000 -0.139 0.000 1.320 403 A HN 0.648 nan 8.150 nan 0.000 0.456 404 D N -1.272 119.094 120.400 -0.057 0.000 2.764 404 D HA 0.403 5.043 4.640 0.001 0.000 0.227 404 D C -0.695 175.561 176.300 -0.073 0.000 1.347 404 D CA -0.374 53.622 54.000 -0.005 0.000 0.953 404 D CB 0.818 41.559 40.800 -0.099 0.000 1.476 404 D HN 0.199 nan 8.370 nan 0.000 0.585 405 F N 2.022 121.983 119.950 0.018 0.000 2.407 405 F HA 0.160 4.687 4.527 0.001 0.000 0.299 405 F C 2.160 177.988 175.800 0.046 0.000 1.097 405 F CA 1.538 59.568 58.000 0.050 0.000 1.422 405 F CB 0.344 39.391 39.000 0.078 0.000 1.067 405 F HN 0.695 nan 8.300 nan 0.000 0.539 406 G N 0.709 109.574 108.800 0.109 0.000 2.141 406 G HA2 -0.148 3.812 3.960 0.001 0.000 0.195 406 G HA3 -0.148 3.812 3.960 0.001 0.000 0.195 406 G C -0.211 174.630 174.900 -0.098 0.000 1.012 406 G CA 0.094 45.126 45.100 -0.113 0.000 0.696 406 G HN 0.282 nan 8.290 nan 0.000 0.508 425 P HA 0.136 nan 4.420 nan 0.000 0.264 425 P C 0.790 178.333 177.300 0.406 0.000 1.236 425 P CA 0.048 63.333 63.100 0.308 0.000 0.811 425 P CB 0.346 32.194 31.700 0.247 0.000 0.840 426 I N 1.395 122.135 120.570 0.283 0.000 2.756 426 I HA -0.120 4.051 4.170 0.001 0.000 0.262 426 I C 1.375 177.600 176.117 0.180 0.000 1.225 426 I CA 1.105 62.519 61.300 0.190 0.000 1.472 426 I CB -0.565 37.473 38.000 0.063 0.000 1.094 426 I HN 0.037 nan 8.210 nan 0.000 0.454 427 K N -0.192 120.374 120.400 0.278 0.000 2.504 427 K HA -0.043 4.278 4.320 0.001 0.000 0.195 427 K C 1.115 177.809 176.600 0.158 0.000 1.036 427 K CA 0.716 57.098 56.287 0.159 0.000 0.984 427 K CB -0.099 32.461 32.500 0.100 0.000 0.788 427 K HN 0.560 nan 8.250 nan 0.000 0.488 428 W N 0.818 122.275 121.300 0.261 0.000 2.871 428 W HA 0.133 4.793 4.660 0.001 0.000 0.340 428 W C -0.123 176.594 176.519 0.329 0.000 1.058 428 W CA -0.027 57.508 57.345 0.317 0.000 1.633 428 W CB 0.903 30.523 29.460 0.266 0.000 1.067 428 W HN -0.245 nan 8.180 nan 0.000 0.554 429 T N 1.406 116.166 114.554 0.343 0.000 2.795 429 T HA 0.548 4.898 4.350 0.001 0.000 0.282 429 T C 0.203 174.677 174.700 -0.377 0.000 0.980 429 T CA -0.271 61.886 62.100 0.095 0.000 1.012 429 T CB 2.110 71.048 68.868 0.117 0.000 0.936 429 T HN -0.043 nan 8.240 nan 0.000 0.457 430 A N 5.148 127.590 122.820 -0.631 0.000 2.462 430 A HA 0.434 4.755 4.320 0.001 0.000 0.243 430 A C -1.182 175.875 177.584 -0.878 0.000 1.076 430 A CA -1.207 50.050 52.037 -1.300 0.000 0.773 430 A CB -0.105 18.496 19.000 -0.665 0.000 1.010 430 A HN 0.517 nan 8.150 nan 0.000 0.493 431 P HA -0.283 nan 4.420 nan 0.000 0.217 431 P C 1.441 178.454 177.300 -0.478 0.000 1.162 431 P CA 1.987 64.738 63.100 -0.581 0.000 0.901 431 P CB 0.023 31.447 31.700 -0.461 0.000 0.793 432 E N -0.088 119.889 120.200 -0.371 0.000 2.209 432 E HA -0.185 4.166 4.350 0.001 0.000 0.196 432 E C 1.778 178.174 176.600 -0.340 0.000 0.993 432 E CA 1.822 58.095 56.400 -0.212 0.000 0.819 432 E CB -1.015 28.627 29.700 -0.096 0.000 0.745 432 E HN 0.202 nan 8.360 nan 0.000 0.477 433 A N 1.951 124.441 122.820 -0.550 0.000 1.843 433 A HA 0.274 4.595 4.320 0.001 0.000 0.213 433 A C 2.555 179.704 177.584 -0.725 0.000 1.202 433 A CA 1.691 53.159 52.037 -0.948 0.000 0.607 433 A CB -0.815 17.395 19.000 -1.317 0.000 0.847 433 A HN 0.380 nan 8.150 nan 0.000 0.445 434 A N -0.678 121.839 122.820 -0.505 0.000 1.978 434 A HA -0.007 4.313 4.320 0.001 0.000 0.220 434 A C 2.132 179.549 177.584 -0.277 0.000 1.170 434 A CA 1.581 53.448 52.037 -0.283 0.000 0.636 434 A CB -0.413 18.444 19.000 -0.238 0.000 0.810 434 A HN 0.465 nan 8.150 nan 0.000 0.448 435 L N -3.176 117.779 121.223 -0.448 0.000 2.269 435 L HA 0.068 4.409 4.340 0.001 0.000 0.200 435 L C 1.440 177.991 176.870 -0.532 0.000 1.069 435 L CA 0.814 55.281 54.840 -0.621 0.000 0.804 435 L CB -0.023 41.369 42.059 -1.113 0.000 0.987 435 L HN 0.488 nan 8.230 nan 0.000 0.468 436 Y N -0.550 119.669 120.300 -0.136 0.000 2.557 436 Y HA 0.390 4.941 4.550 0.001 0.000 0.247 436 Y C 1.512 177.351 175.900 -0.102 0.000 1.164 436 Y CA -0.283 57.756 58.100 -0.101 0.000 1.218 436 Y CB -0.042 38.358 38.460 -0.099 0.000 1.210 436 Y HN 0.215 nan 8.280 nan 0.000 0.529 437 G N 1.376 110.136 108.800 -0.068 0.000 2.203 437 G HA2 -0.380 3.581 3.960 0.001 0.000 0.263 437 G HA3 -0.380 3.581 3.960 0.001 0.000 0.263 437 G C 0.419 175.280 174.900 -0.066 0.000 1.012 437 G CA -0.063 45.017 45.100 -0.032 0.000 0.749 437 G HN 0.401 nan 8.290 nan 0.000 0.512 438 R N -0.217 120.176 120.500 -0.178 0.000 3.268 438 R HA 0.391 4.731 4.340 0.001 0.000 0.217 438 R C -0.266 175.880 176.300 -0.257 0.000 1.568 438 R CA -0.275 55.745 56.100 -0.133 0.000 1.322 438 R CB -0.182 30.076 30.300 -0.070 0.000 1.280 438 R HN 0.259 nan 8.270 nan 0.000 0.667 439 F N 1.134 121.043 119.950 -0.069 0.000 2.424 439 F HA 0.203 4.731 4.527 0.001 0.000 0.356 439 F C 1.191 176.973 175.800 -0.030 0.000 1.110 439 F CA 0.102 58.053 58.000 -0.083 0.000 1.161 439 F CB 1.208 40.122 39.000 -0.143 0.000 1.115 439 F HN 0.303 nan 8.300 nan 0.000 0.507 440 T N 0.098 114.743 114.554 0.152 0.000 2.787 440 T HA 0.296 4.646 4.350 0.001 0.000 0.297 440 T C 0.436 175.228 174.700 0.153 0.000 1.221 440 T CA -0.760 61.410 62.100 0.116 0.000 1.006 440 T CB 1.118 70.022 68.868 0.062 0.000 1.328 440 T HN 0.361 nan 8.240 nan 0.000 0.509 441 I N 0.621 121.276 120.570 0.141 0.000 2.530 441 I HA -0.003 4.167 4.170 0.001 0.000 0.257 441 I C 1.774 177.994 176.117 0.172 0.000 1.179 441 I CA 1.534 62.952 61.300 0.197 0.000 1.440 441 I CB -0.449 37.658 38.000 0.177 0.000 1.087 441 I HN 0.495 nan 8.210 nan 0.000 0.440 442 K N 0.153 120.613 120.400 0.099 0.000 2.243 442 K HA 0.102 4.423 4.320 0.001 0.000 0.201 442 K C 2.243 178.925 176.600 0.136 0.000 1.051 442 K CA 1.199 57.523 56.287 0.062 0.000 0.970 442 K CB -0.436 32.083 32.500 0.033 0.000 0.755 442 K HN 0.544 nan 8.250 nan 0.000 0.465 443 S N 0.883 116.672 115.700 0.148 0.000 2.414 443 S HA -0.065 4.406 4.470 0.001 0.000 0.227 443 S C 1.488 176.278 174.600 0.317 0.000 1.022 443 S CA 0.624 58.932 58.200 0.179 0.000 0.958 443 S CB -0.132 63.076 63.200 0.014 0.000 0.797 443 S HN 0.077 nan 8.310 nan 0.000 0.493 444 D N 1.827 122.425 120.400 0.331 0.000 2.158 444 D HA -0.076 4.564 4.640 0.001 0.000 0.197 444 D C 1.974 178.600 176.300 0.544 0.000 0.995 444 D CA 0.976 55.242 54.000 0.443 0.000 0.846 444 D CB -0.414 40.671 40.800 0.474 0.000 0.941 444 D HN 0.316 nan 8.370 nan 0.000 0.456 445 V N 0.631 120.740 119.914 0.325 0.000 2.427 445 V HA -0.177 3.943 4.120 0.001 0.000 0.248 445 V C 2.146 178.451 176.094 0.352 0.000 1.051 445 V CA 1.049 63.416 62.300 0.111 0.000 1.048 445 V CB -0.379 31.255 31.823 -0.315 0.000 0.666 445 V HN 0.389 nan 8.190 nan 0.000 0.456 446 W N 1.322 122.766 121.300 0.240 0.000 2.317 446 W HA -0.246 4.415 4.660 0.001 0.000 0.318 446 W C 2.538 179.332 176.519 0.459 0.000 1.227 446 W CA 2.391 59.955 57.345 0.364 0.000 1.269 446 W CB -0.639 28.975 29.460 0.257 0.000 1.155 446 W HN 0.345 nan 8.180 nan 0.000 0.484 447 S N 0.678 116.823 115.700 0.742 0.000 2.370 447 S HA -0.247 4.224 4.470 0.001 0.000 0.226 447 S C 1.575 176.516 174.600 0.567 0.000 1.033 447 S CA 1.615 60.219 58.200 0.673 0.000 1.011 447 S CB -1.181 62.376 63.200 0.596 0.000 0.852 447 S HN 0.315 nan 8.310 nan 0.000 0.457 448 F N 2.669 122.859 119.950 0.401 0.000 2.120 448 F HA -0.100 4.427 4.527 0.001 0.000 0.300 448 F C 2.307 178.245 175.800 0.229 0.000 1.095 448 F CA 1.338 59.531 58.000 0.321 0.000 1.249 448 F CB -0.958 38.279 39.000 0.395 0.000 0.995 448 F HN 0.231 nan 8.300 nan 0.000 0.480 449 G N 0.816 109.798 108.800 0.303 0.000 2.418 449 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 449 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 449 G C 1.648 176.751 174.900 0.338 0.000 1.158 449 G CA 1.019 46.130 45.100 0.019 0.000 0.771 449 G HN 0.331 nan 8.290 nan 0.000 0.545 450 I N 0.914 121.804 120.570 0.533 0.000 2.127 450 I HA -0.142 4.028 4.170 0.001 0.000 0.241 450 I C 2.726 178.906 176.117 0.105 0.000 1.075 450 I CA 0.865 62.281 61.300 0.194 0.000 1.334 450 I CB -1.387 36.581 38.000 -0.055 0.000 1.040 450 I HN 0.176 nan 8.210 nan 0.000 0.405 451 L N 0.518 121.843 121.223 0.171 0.000 2.089 451 L HA -0.251 4.090 4.340 0.001 0.000 0.213 451 L C 2.639 179.457 176.870 -0.086 0.000 1.079 451 L CA 1.355 56.256 54.840 0.102 0.000 0.758 451 L CB -0.204 41.876 42.059 0.036 0.000 0.891 451 L HN 0.177 nan 8.230 nan 0.000 0.433 452 L N -0.548 120.527 121.223 -0.248 0.000 2.043 452 L HA -0.277 4.064 4.340 0.001 0.000 0.212 452 L C 2.718 179.542 176.870 -0.075 0.000 1.075 452 L CA 2.116 56.821 54.840 -0.224 0.000 0.752 452 L CB -1.213 40.676 42.059 -0.283 0.000 0.891 452 L HN 0.545 nan 8.230 nan 0.000 0.432 453 T N -3.610 110.943 114.554 -0.002 0.000 2.821 453 T HA -0.173 4.177 4.350 0.001 0.000 0.267 453 T C 1.603 176.307 174.700 0.006 0.000 1.046 453 T CA 1.113 63.220 62.100 0.012 0.000 1.139 453 T CB -0.274 68.599 68.868 0.009 0.000 0.871 453 T HN 0.371 nan 8.240 nan 0.000 0.454 454 E N 0.428 120.649 120.200 0.034 0.000 2.153 454 E HA -0.044 4.307 4.350 0.001 0.000 0.194 454 E C 1.957 178.593 176.600 0.060 0.000 0.988 454 E CA 0.706 57.154 56.400 0.079 0.000 0.811 454 E CB -0.156 29.651 29.700 0.178 0.000 0.746 454 E HN 0.263 nan 8.360 nan 0.000 0.466 455 L N 0.458 121.699 121.223 0.030 0.000 2.156 455 L HA -0.077 4.263 4.340 0.001 0.000 0.208 455 L C 2.350 179.234 176.870 0.023 0.000 1.095 455 L CA 1.827 56.683 54.840 0.026 0.000 0.770 455 L CB -0.701 41.350 42.059 -0.014 0.000 0.914 455 L HN 0.188 nan 8.230 nan 0.000 0.439 456 T N -5.602 108.958 114.554 0.010 0.000 3.065 456 T HA -0.006 4.345 4.350 0.001 0.000 0.252 456 T C 1.229 175.940 174.700 0.018 0.000 1.099 456 T CA 0.775 62.883 62.100 0.013 0.000 1.063 456 T CB -0.456 68.414 68.868 0.004 0.000 0.948 456 T HN 0.361 nan 8.240 nan 0.000 0.506 457 T N 0.026 114.591 114.554 0.018 0.000 3.215 457 T HA 0.264 4.614 4.350 0.001 0.000 0.271 457 T C 0.326 175.037 174.700 0.019 0.000 1.012 457 T CA -0.781 61.327 62.100 0.014 0.000 0.899 457 T CB -0.398 68.474 68.868 0.006 0.000 1.089 457 T HN 0.207 nan 8.240 nan 0.000 0.552 458 K N 1.190 121.605 120.400 0.026 0.000 3.213 458 K HA -0.251 4.069 4.320 0.001 0.000 0.266 458 K C 1.204 177.829 176.600 0.041 0.000 0.911 458 K CA 0.887 57.191 56.287 0.029 0.000 0.684 458 K CB -2.404 30.096 32.500 0.001 0.000 1.402 458 K HN 1.146 nan 8.250 nan 0.000 0.465 459 G N -0.508 108.330 108.800 0.063 0.000 2.218 459 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 459 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 459 G C -0.057 174.899 174.900 0.093 0.000 0.994 459 G CA -0.195 44.957 45.100 0.087 0.000 0.637 459 G HN 0.230 nan 8.290 nan 0.000 0.505 460 R N 1.089 121.625 120.500 0.060 0.000 2.504 460 R HA 0.292 4.632 4.340 0.001 0.000 0.291 460 R C 1.071 177.411 176.300 0.066 0.000 0.974 460 R CA -0.095 56.035 56.100 0.051 0.000 1.077 460 R CB 0.025 30.337 30.300 0.019 0.000 0.926 460 R HN 0.351 nan 8.270 nan 0.000 0.407 461 V N 6.929 126.901 119.914 0.097 0.000 2.742 461 V HA -0.095 4.025 4.120 0.001 0.000 0.302 461 V C -1.348 174.716 176.094 -0.051 0.000 1.133 461 V CA -0.259 62.097 62.300 0.093 0.000 1.284 461 V CB -0.326 31.575 31.823 0.130 0.000 0.850 461 V HN 0.669 nan 8.190 nan 0.000 0.494 462 P HA 0.110 nan 4.420 nan 0.000 0.272 462 P C -0.569 176.615 177.300 -0.193 0.000 1.223 462 P CA -0.082 62.784 63.100 -0.390 0.000 0.784 462 P CB 0.083 31.356 31.700 -0.711 0.000 0.923 463 Y N -2.016 118.220 120.300 -0.107 0.000 3.091 463 Y HA -0.155 4.396 4.550 0.001 0.000 0.189 463 Y C -1.683 174.192 175.900 -0.043 0.000 1.520 463 Y CA -0.552 57.515 58.100 -0.054 0.000 1.121 463 Y CB -2.602 35.812 38.460 -0.077 0.000 1.411 463 Y HN 0.376 nan 8.280 nan 0.000 0.459 464 P HA 0.236 nan 4.420 nan 0.000 0.268 464 P C 1.239 178.562 177.300 0.040 0.000 1.205 464 P CA 1.503 64.626 63.100 0.038 0.000 0.771 464 P CB 1.406 33.115 31.700 0.016 0.000 0.858 465 G N 1.782 110.600 108.800 0.030 0.000 2.267 465 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 465 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 465 G C 0.096 174.997 174.900 0.003 0.000 0.998 465 G CA 0.159 45.267 45.100 0.013 0.000 0.620 465 G HN 0.508 nan 8.290 nan 0.000 0.529 466 M N 1.395 121.004 119.600 0.015 0.000 2.300 466 M HA 0.589 5.069 4.480 0.001 0.000 0.348 466 M C 0.789 177.081 176.300 -0.013 0.000 1.151 466 M CA -0.882 54.406 55.300 -0.020 0.000 1.046 466 M CB 2.103 34.674 32.600 -0.049 0.000 1.647 466 M HN 0.406 nan 8.290 nan 0.000 0.451 467 V N 0.688 120.582 119.914 -0.033 0.000 2.904 467 V HA 0.352 4.472 4.120 0.001 0.000 0.305 467 V C 0.933 176.995 176.094 -0.052 0.000 1.067 467 V CA -0.601 61.685 62.300 -0.023 0.000 1.044 467 V CB 0.818 32.629 31.823 -0.020 0.000 1.050 467 V HN 0.906 nan 8.190 nan 0.000 0.475 468 N N 1.829 120.510 118.700 -0.031 0.000 2.103 468 N HA -0.291 4.449 4.740 0.001 0.000 0.200 468 N C 1.728 177.188 175.510 -0.084 0.000 1.016 468 N CA 2.666 55.687 53.050 -0.049 0.000 0.890 468 N CB -0.862 37.621 38.487 -0.007 0.000 1.075 468 N HN 0.902 nan 8.380 nan 0.000 0.506 469 R N 1.195 121.657 120.500 -0.063 0.000 2.117 469 R HA -0.065 4.275 4.340 0.001 0.000 0.243 469 R C 1.842 178.085 176.300 -0.095 0.000 1.143 469 R CA 1.703 57.761 56.100 -0.070 0.000 0.968 469 R CB -0.429 29.842 30.300 -0.049 0.000 0.863 469 R HN 0.456 nan 8.270 nan 0.000 0.444 470 E N -0.790 119.348 120.200 -0.104 0.000 2.274 470 E HA -0.078 4.273 4.350 0.001 0.000 0.194 470 E C 1.499 177.989 176.600 -0.184 0.000 0.996 470 E CA 0.811 57.136 56.400 -0.126 0.000 0.840 470 E CB 0.273 29.904 29.700 -0.115 0.000 0.772 470 E HN 0.248 nan 8.360 nan 0.000 0.491 471 V N 0.824 120.601 119.914 -0.227 0.000 2.302 471 V HA -0.225 3.895 4.120 0.001 0.000 0.243 471 V C 2.323 178.250 176.094 -0.279 0.000 1.036 471 V CA 1.131 63.211 62.300 -0.365 0.000 1.020 471 V CB -0.387 31.119 31.823 -0.528 0.000 0.657 471 V HN 0.287 nan 8.190 nan 0.000 0.453 472 L N 0.137 121.232 121.223 -0.212 0.000 2.010 472 L HA -0.304 4.036 4.340 0.001 0.000 0.219 472 L C 2.379 179.173 176.870 -0.127 0.000 1.077 472 L CA 2.122 56.859 54.840 -0.171 0.000 0.773 472 L CB -0.898 41.072 42.059 -0.149 0.000 0.892 472 L HN 0.345 nan 8.230 nan 0.000 0.436 473 D N -0.961 119.373 120.400 -0.111 0.000 2.123 473 D HA -0.183 4.457 4.640 0.001 0.000 0.196 473 D C 2.427 178.694 176.300 -0.055 0.000 0.992 473 D CA 1.030 54.983 54.000 -0.077 0.000 0.833 473 D CB -0.127 40.629 40.800 -0.074 0.000 0.954 473 D HN 0.355 nan 8.370 nan 0.000 0.455 474 Q N 0.107 119.861 119.800 -0.077 0.000 2.062 474 Q HA -0.050 4.290 4.340 0.001 0.000 0.196 474 Q C 2.614 178.677 176.000 0.104 0.000 0.967 474 Q CA 0.926 56.717 55.803 -0.021 0.000 0.832 474 Q CB -0.651 27.987 28.738 -0.167 0.000 0.899 474 Q HN 0.412 nan 8.270 nan 0.000 0.442 475 V N -0.342 119.614 119.914 0.071 0.000 2.407 475 V HA -0.185 3.935 4.120 0.001 0.000 0.248 475 V C 2.087 178.248 176.094 0.112 0.000 1.055 475 V CA 2.144 64.536 62.300 0.153 0.000 1.049 475 V CB -0.608 31.314 31.823 0.165 0.000 0.662 475 V HN 0.259 nan 8.190 nan 0.000 0.455 476 E N 0.689 120.905 120.200 0.028 0.000 2.160 476 E HA -0.214 4.137 4.350 0.001 0.000 0.195 476 E C 2.144 178.770 176.600 0.043 0.000 0.991 476 E CA 1.268 57.676 56.400 0.013 0.000 0.810 476 E CB -0.079 29.601 29.700 -0.034 0.000 0.742 476 E HN 0.654 nan 8.360 nan 0.000 0.466 477 R N -1.217 119.317 120.500 0.056 0.000 2.335 477 R HA 0.063 4.404 4.340 0.001 0.000 0.223 477 R C 1.205 177.562 176.300 0.094 0.000 0.940 477 R CA 0.501 56.640 56.100 0.064 0.000 1.086 477 R CB 0.542 30.874 30.300 0.052 0.000 1.073 477 R HN 0.311 nan 8.270 nan 0.000 0.504 478 G N 0.465 109.334 108.800 0.116 0.000 2.284 478 G HA2 -0.342 3.618 3.960 0.001 0.000 0.216 478 G HA3 -0.342 3.618 3.960 0.001 0.000 0.216 478 G C 0.030 175.011 174.900 0.135 0.000 1.009 478 G CA -0.203 44.967 45.100 0.116 0.000 0.625 478 G HN 0.405 nan 8.290 nan 0.000 0.501 479 Y N 3.751 124.091 120.300 0.067 0.000 2.969 479 Y HA 0.342 4.893 4.550 0.001 0.000 0.339 479 Y C 0.694 176.656 175.900 0.103 0.000 1.272 479 Y CA 0.679 58.825 58.100 0.077 0.000 1.577 479 Y CB 0.412 38.906 38.460 0.057 0.000 1.234 479 Y HN 0.328 nan 8.280 nan 0.000 0.590 480 R N 6.396 126.437 120.500 -0.765 0.000 2.651 480 R HA 0.313 4.654 4.340 0.001 0.000 0.278 480 R C -0.829 175.066 176.300 -0.676 0.000 1.010 480 R CA -1.144 54.657 56.100 -0.499 0.000 0.896 480 R CB 1.597 31.850 30.300 -0.078 0.000 1.211 480 R HN 0.815 nan 8.270 nan 0.000 0.456 481 M N 4.170 123.542 119.600 -0.379 0.000 2.251 481 M HA 0.079 4.560 4.480 0.001 0.000 0.343 481 M C -1.552 174.798 176.300 0.085 0.000 1.245 481 M CA -0.554 54.650 55.300 -0.160 0.000 1.061 481 M CB 0.140 32.597 32.600 -0.239 0.000 1.723 481 M HN 0.226 nan 8.290 nan 0.000 0.449 482 P HA 0.051 nan 4.420 nan 0.000 0.289 482 P C -0.693 176.370 177.300 -0.395 0.000 1.299 482 P CA -0.663 62.362 63.100 -0.126 0.000 0.766 482 P CB 0.478 32.118 31.700 -0.100 0.000 1.226 483 C N 1.601 120.429 119.300 -0.786 0.000 2.657 483 C HA 0.198 4.658 4.460 0.001 0.000 0.404 483 C C -1.902 172.960 174.990 -0.213 0.000 1.369 483 C CA -1.023 57.629 59.018 -0.609 0.000 1.665 483 C CB -1.818 25.639 27.740 -0.472 0.000 2.453 483 C HN 0.374 nan 8.230 nan 0.000 0.599 484 P HA 0.115 nan 4.420 nan 0.000 0.265 484 P C -2.335 174.947 177.300 -0.029 0.000 1.187 484 P CA -0.349 62.726 63.100 -0.041 0.000 0.766 484 P CB 0.016 31.712 31.700 -0.007 0.000 0.820 485 P HA -0.039 nan 4.420 nan 0.000 0.264 485 P C 0.098 177.406 177.300 0.013 0.000 1.193 485 P CA 0.538 63.634 63.100 -0.006 0.000 0.763 485 P CB 0.331 32.029 31.700 -0.004 0.000 0.810 486 E N -1.867 118.346 120.200 0.022 0.000 3.916 486 E HA -0.219 4.132 4.350 0.001 0.000 0.331 486 E C 0.038 176.686 176.600 0.080 0.000 0.729 486 E CA 0.513 56.944 56.400 0.051 0.000 1.222 486 E CB -1.710 28.023 29.700 0.056 0.000 1.633 486 E HN 0.600 nan 8.360 nan 0.000 0.437 487 C N 1.546 120.881 119.300 0.058 0.000 2.307 487 C HA 0.489 4.950 4.460 0.001 0.000 0.340 487 C C -2.104 172.940 174.990 0.091 0.000 1.275 487 C CA -1.904 57.160 59.018 0.078 0.000 1.811 487 C CB 0.058 27.824 27.740 0.043 0.000 2.372 487 C HN 0.015 nan 8.230 nan 0.000 0.531 488 P HA 0.123 nan 4.420 nan 0.000 0.269 488 P C 0.416 177.801 177.300 0.141 0.000 1.217 488 P CA 0.372 63.568 63.100 0.160 0.000 0.783 488 P CB 0.549 32.395 31.700 0.244 0.000 0.898 489 E N 1.297 121.569 120.200 0.120 0.000 2.076 489 E HA -0.143 4.207 4.350 0.001 0.000 0.190 489 E C 1.842 178.531 176.600 0.148 0.000 0.979 489 E CA 1.756 58.228 56.400 0.120 0.000 0.807 489 E CB -0.868 28.882 29.700 0.083 0.000 0.761 489 E HN 0.442 nan 8.360 nan 0.000 0.454 490 S N 0.286 116.082 115.700 0.160 0.000 2.399 490 S HA -0.270 4.201 4.470 0.001 0.000 0.235 490 S C 1.958 176.733 174.600 0.292 0.000 1.063 490 S CA 1.607 59.942 58.200 0.225 0.000 1.070 490 S CB -0.721 62.616 63.200 0.228 0.000 0.904 490 S HN 0.316 nan 8.310 nan 0.000 0.456 491 L N 1.309 122.696 121.223 0.275 0.000 2.179 491 L HA 0.071 4.411 4.340 0.001 0.000 0.208 491 L C 2.545 179.423 176.870 0.013 0.000 1.096 491 L CA 1.864 56.779 54.840 0.124 0.000 0.779 491 L CB -0.882 41.164 42.059 -0.021 0.000 0.922 491 L HN 0.549 nan 8.230 nan 0.000 0.443 492 H N -1.030 118.006 119.070 -0.057 0.000 2.423 492 H HA -0.131 4.425 4.556 0.001 0.000 0.297 492 H C 1.269 176.481 175.328 -0.192 0.000 1.075 492 H CA 1.513 57.482 56.048 -0.133 0.000 1.342 492 H CB 0.372 30.093 29.762 -0.068 0.000 1.395 492 H HN 0.352 nan 8.280 nan 0.000 0.530 493 D N 1.016 121.330 120.400 -0.143 0.000 2.144 493 D HA -0.145 4.496 4.640 0.001 0.000 0.199 493 D C 2.465 178.569 176.300 -0.326 0.000 0.984 493 D CA 0.242 54.111 54.000 -0.219 0.000 0.834 493 D CB -0.260 40.494 40.800 -0.076 0.000 0.955 493 D HN 0.334 nan 8.370 nan 0.000 0.465 494 L N 0.138 121.185 121.223 -0.294 0.000 2.046 494 L HA -0.155 4.185 4.340 0.001 0.000 0.208 494 L C 2.217 178.778 176.870 -0.516 0.000 1.077 494 L CA 1.092 55.700 54.840 -0.387 0.000 0.747 494 L CB -0.278 41.586 42.059 -0.324 0.000 0.896 494 L HN 0.101 nan 8.230 nan 0.000 0.432 495 M N -1.115 118.093 119.600 -0.654 0.000 2.065 495 M HA -0.310 4.170 4.480 0.001 0.000 0.259 495 M C 2.489 177.852 176.300 -1.563 0.000 1.071 495 M CA 2.174 56.742 55.300 -1.221 0.000 1.109 495 M CB -0.656 31.168 32.600 -1.293 0.000 1.313 495 M HN 0.371 nan 8.290 nan 0.000 0.408 496 C N 0.330 118.979 119.300 -1.085 0.000 2.413 496 C HA -0.181 4.280 4.460 0.001 0.000 0.276 496 C C 2.669 177.381 174.990 -0.464 0.000 1.248 496 C CA 0.962 59.583 59.018 -0.663 0.000 1.742 496 C CB -1.399 26.061 27.740 -0.466 0.000 2.017 496 C HN 0.577 nan 8.230 nan 0.000 0.481 497 Q N -0.614 118.925 119.800 -0.434 0.000 2.152 497 Q HA -0.244 4.096 4.340 0.001 0.000 0.206 497 Q C 2.266 178.068 176.000 -0.330 0.000 0.985 497 Q CA 1.859 57.462 55.803 -0.334 0.000 0.863 497 Q CB -0.472 28.063 28.738 -0.338 0.000 0.904 497 Q HN 0.729 nan 8.270 nan 0.000 0.422 498 C N -0.601 118.412 119.300 -0.479 0.000 2.448 498 C HA -0.068 4.392 4.460 0.001 0.000 0.280 498 C C 1.158 175.970 174.990 -0.295 0.000 1.398 498 C CA -0.081 58.705 59.018 -0.386 0.000 1.774 498 C CB -0.683 26.776 27.740 -0.469 0.000 1.888 498 C HN 0.611 nan 8.230 nan 0.000 0.519 499 W N 1.199 122.228 121.300 -0.452 0.000 3.015 499 W HA 0.364 5.025 4.660 0.001 0.000 0.429 499 W C 0.524 176.878 176.519 -0.276 0.000 0.976 499 W CA -1.101 55.761 57.345 -0.804 0.000 2.086 499 W CB -1.130 27.619 29.460 -1.185 0.000 1.125 499 W HN 0.268 nan 8.180 nan 0.000 0.721 500 R N 1.196 121.736 120.500 0.067 0.000 2.570 500 R HA -0.013 4.328 4.340 0.001 0.000 0.277 500 R C 1.749 178.197 176.300 0.247 0.000 1.039 500 R CA 0.119 56.284 56.100 0.109 0.000 1.065 500 R CB 0.819 31.131 30.300 0.020 0.000 0.964 500 R HN -0.128 nan 8.270 nan 0.000 0.428 501 K N 1.581 122.108 120.400 0.211 0.000 2.242 501 K HA -0.230 4.091 4.320 0.001 0.000 0.206 501 K C 0.217 176.902 176.600 0.141 0.000 1.045 501 K CA 1.806 58.212 56.287 0.199 0.000 0.930 501 K CB 0.093 32.666 32.500 0.121 0.000 0.726 501 K HN 0.492 nan 8.250 nan 0.000 0.462 502 D N -1.148 119.316 120.400 0.107 0.000 2.381 502 D HA 0.167 4.807 4.640 0.001 0.000 0.235 502 D C -2.106 174.230 176.300 0.059 0.000 1.068 502 D CA -2.592 51.444 54.000 0.061 0.000 0.832 502 D CB 1.786 42.605 40.800 0.032 0.000 1.101 502 D HN -0.147 nan 8.370 nan 0.000 0.515 503 P HA -0.151 nan 4.420 nan 0.000 0.215 503 P C 1.030 178.342 177.300 0.019 0.000 1.157 503 P CA 1.067 64.197 63.100 0.050 0.000 0.874 503 P CB 0.429 32.144 31.700 0.025 0.000 0.790 504 E N -0.385 119.816 120.200 0.002 0.000 2.219 504 E HA -0.230 4.120 4.350 0.001 0.000 0.198 504 E C 1.843 178.422 176.600 -0.036 0.000 0.998 504 E CA 1.112 57.502 56.400 -0.018 0.000 0.818 504 E CB -0.483 29.207 29.700 -0.017 0.000 0.741 504 E HN 0.305 nan 8.360 nan 0.000 0.477 505 E N -0.506 119.676 120.200 -0.030 0.000 2.442 505 E HA 0.004 4.354 4.350 0.001 0.000 0.195 505 E C 0.002 176.549 176.600 -0.089 0.000 1.030 505 E CA -0.199 56.168 56.400 -0.055 0.000 0.869 505 E CB 0.310 29.990 29.700 -0.034 0.000 0.857 505 E HN 0.101 nan 8.360 nan 0.000 0.505 506 R N 1.487 121.945 120.500 -0.070 0.000 2.641 506 R HA 0.159 4.500 4.340 0.001 0.000 0.269 506 R C -2.352 173.840 176.300 -0.181 0.000 1.074 506 R CA -1.492 54.541 56.100 -0.112 0.000 1.133 506 R CB 0.200 30.472 30.300 -0.047 0.000 1.029 506 R HN 0.006 nan 8.270 nan 0.000 0.488 507 P HA 0.045 nan 4.420 nan 0.000 0.276 507 P C -0.444 176.694 177.300 -0.269 0.000 1.244 507 P CA -0.464 62.464 63.100 -0.287 0.000 0.801 507 P CB 0.739 32.246 31.700 -0.322 0.000 1.006 508 T N -1.690 112.755 114.554 -0.180 0.000 2.828 508 T HA 0.212 4.562 4.350 0.001 0.000 0.290 508 T C 0.841 175.417 174.700 -0.207 0.000 1.019 508 T CA -0.093 61.897 62.100 -0.183 0.000 1.031 508 T CB -0.092 68.754 68.868 -0.037 0.000 1.001 508 T HN 0.056 nan 8.240 nan 0.000 0.531 509 F N 0.099 120.013 119.950 -0.060 0.000 2.293 509 F HA 0.098 4.625 4.527 0.001 0.000 0.300 509 F C 2.540 178.299 175.800 -0.070 0.000 1.086 509 F CA 1.195 59.115 58.000 -0.134 0.000 1.375 509 F CB -0.525 38.383 39.000 -0.153 0.000 1.045 509 F HN 0.848 nan 8.300 nan 0.000 0.516 510 E N -0.746 119.534 120.200 0.133 0.000 2.046 510 E HA -0.266 4.085 4.350 0.001 0.000 0.190 510 E C 2.246 178.905 176.600 0.099 0.000 0.982 510 E CA 1.049 57.513 56.400 0.106 0.000 0.800 510 E CB -0.457 29.299 29.700 0.094 0.000 0.756 510 E HN 0.440 nan 8.360 nan 0.000 0.449 511 Y N 1.423 121.719 120.300 -0.008 0.000 2.053 511 Y HA -0.282 4.269 4.550 0.000 0.000 0.277 511 Y C 2.044 177.963 175.900 0.032 0.000 1.159 511 Y CA 2.159 60.256 58.100 -0.005 0.000 1.125 511 Y CB -0.405 38.013 38.460 -0.070 0.000 0.969 511 Y HN 0.043 nan 8.280 nan 0.000 0.492 512 L N 0.229 121.491 121.223 0.065 0.000 2.081 512 L HA -0.305 4.036 4.340 0.001 0.000 0.212 512 L C 2.727 179.631 176.870 0.057 0.000 1.080 512 L CA 2.003 56.854 54.840 0.019 0.000 0.754 512 L CB -0.736 41.258 42.059 -0.108 0.000 0.893 512 L HN 0.398 nan 8.230 nan 0.000 0.433 513 Q N -0.095 119.735 119.800 0.051 0.000 2.046 513 Q HA -0.216 4.125 4.340 0.001 0.000 0.200 513 Q C 2.272 178.302 176.000 0.051 0.000 0.975 513 Q CA 1.787 57.629 55.803 0.065 0.000 0.836 513 Q CB -0.052 28.725 28.738 0.065 0.000 0.896 513 Q HN 0.518 nan 8.270 nan 0.000 0.428 514 A N 0.062 122.887 122.820 0.008 0.000 1.898 514 A HA -0.115 4.205 4.320 0.001 0.000 0.214 514 A C 1.821 179.384 177.584 -0.034 0.000 1.183 514 A CA 0.909 52.937 52.037 -0.016 0.000 0.622 514 A CB -0.861 18.116 19.000 -0.038 0.000 0.824 514 A HN 0.619 nan 8.150 nan 0.000 0.444 515 F N 0.699 120.485 119.950 -0.274 0.000 2.171 515 F HA -0.124 4.404 4.527 0.001 0.000 0.300 515 F C 1.739 177.502 175.800 -0.062 0.000 1.090 515 F CA 1.670 59.512 58.000 -0.263 0.000 1.293 515 F CB -0.154 38.548 39.000 -0.497 0.000 1.013 515 F HN 0.134 nan 8.300 nan 0.000 0.486 516 L N -0.051 121.256 121.223 0.140 0.000 2.095 516 L HA -0.114 4.227 4.340 0.001 0.000 0.204 516 L C 2.355 179.243 176.870 0.030 0.000 1.080 516 L CA 1.269 56.153 54.840 0.074 0.000 0.759 516 L CB -0.790 41.368 42.059 0.166 0.000 0.914 516 L HN 0.089 nan 8.230 nan 0.000 0.439 517 E N 0.239 120.462 120.200 0.039 0.000 2.118 517 E HA -0.245 4.105 4.350 0.001 0.000 0.195 517 E C 1.159 177.775 176.600 0.028 0.000 0.992 517 E CA 1.482 57.908 56.400 0.044 0.000 0.804 517 E CB -0.042 29.681 29.700 0.037 0.000 0.741 517 E HN 0.420 nan 8.360 nan 0.000 0.458 518 D N -0.966 119.409 120.400 -0.042 0.000 2.339 518 D HA -0.039 4.601 4.640 0.001 0.000 0.217 518 D C 1.099 177.308 176.300 -0.151 0.000 1.050 518 D CA 0.046 53.997 54.000 -0.082 0.000 0.856 518 D CB -0.046 40.682 40.800 -0.119 0.000 0.922 518 D HN 0.154 nan 8.370 nan 0.000 0.518 519 Y N 0.091 120.171 120.300 -0.366 0.000 2.181 519 Y HA -0.270 4.281 4.550 0.001 0.000 0.284 519 Y C 1.278 176.818 175.900 -0.600 0.000 1.179 519 Y CA 1.618 59.328 58.100 -0.650 0.000 1.179 519 Y CB -0.300 37.679 38.460 -0.801 0.000 0.973 519 Y HN -0.025 nan 8.280 nan 0.000 0.519 520 F N -1.727 118.156 119.950 -0.111 0.000 2.797 520 F HA 0.003 4.531 4.527 0.001 0.000 0.302 520 F C 1.938 177.671 175.800 -0.111 0.000 1.130 520 F CA 0.982 58.916 58.000 -0.110 0.000 1.387 520 F CB 0.052 39.034 39.000 -0.030 0.000 1.107 520 F HN -0.085 nan 8.300 nan 0.000 0.577 521 T N -2.529 111.995 114.554 -0.050 0.000 3.056 521 T HA 0.000 4.351 4.350 0.001 0.000 0.241 521 T C 1.944 176.567 174.700 -0.128 0.000 1.006 521 T CA 0.766 62.832 62.100 -0.056 0.000 1.115 521 T CB 0.087 68.941 68.868 -0.024 0.000 0.939 521 T HN -0.025 nan 8.240 nan 0.000 0.462 522 S N 0.756 116.334 115.700 -0.203 0.000 2.486 522 S HA 0.088 4.558 4.470 0.001 0.000 0.220 522 S C 1.805 176.249 174.600 -0.260 0.000 1.011 522 S CA 0.539 58.621 58.200 -0.195 0.000 0.921 522 S CB 0.130 63.223 63.200 -0.180 0.000 0.785 522 S HN 0.453 nan 8.310 nan 0.000 0.517 523 T N 0.006 114.288 114.554 -0.453 0.000 3.075 523 T HA 0.243 4.594 4.350 0.001 0.000 0.251 523 T C 0.326 174.696 174.700 -0.550 0.000 0.979 523 T CA 0.080 61.858 62.100 -0.537 0.000 1.033 523 T CB 0.333 68.674 68.868 -0.878 0.000 1.104 523 T HN 0.039 nan 8.240 nan 0.000 0.473 524 E N 1.543 121.322 120.200 -0.702 0.000 4.129 524 E HA 0.266 4.617 4.350 0.001 0.000 0.222 524 E C -2.154 174.358 176.600 -0.147 0.000 1.179 524 E CA -1.784 54.358 56.400 -0.429 0.000 1.334 524 E CB 1.118 30.452 29.700 -0.611 0.000 1.202 524 E HN 0.123 nan 8.360 nan 0.000 0.428 525 P HA -0.148 nan 4.420 nan 0.000 0.233 525 P C 0.503 177.850 177.300 0.078 0.000 1.167 525 P CA 0.717 63.831 63.100 0.022 0.000 0.770 525 P CB 0.201 31.891 31.700 -0.017 0.000 0.837 526 Q N -1.639 118.198 119.800 0.062 0.000 2.201 526 Q HA 0.055 4.395 4.340 0.001 0.000 0.217 526 Q C 0.058 176.110 176.000 0.086 0.000 0.860 526 Q CA -0.837 55.001 55.803 0.057 0.000 0.984 526 Q CB -0.762 27.987 28.738 0.017 0.000 1.095 526 Q HN 0.086 nan 8.270 nan 0.000 0.477 527 Y N 2.732 123.078 120.300 0.077 0.000 2.729 527 Y HA -0.044 4.506 4.550 0.001 0.000 0.331 527 Y C -0.462 175.501 175.900 0.105 0.000 1.208 527 Y CA 0.446 58.629 58.100 0.138 0.000 1.521 527 Y CB 0.454 39.106 38.460 0.320 0.000 1.233 527 Y HN 0.194 nan 8.280 nan 0.000 0.539 528 Q N 8.299 127.660 119.800 -0.732 0.000 2.312 528 Q HA 0.382 4.723 4.340 0.001 0.000 0.263 528 Q C -2.378 173.091 176.000 -0.885 0.000 0.995 528 Q CA -2.218 53.206 55.803 -0.632 0.000 0.853 528 Q CB 1.580 30.153 28.738 -0.276 0.000 1.300 528 Q HN 0.558 nan 8.270 nan 0.000 0.448 529 P HA 0.183 nan 4.420 nan 0.000 0.275 529 P C -0.479 176.760 177.300 -0.102 0.000 1.228 529 P CA -0.076 62.899 63.100 -0.209 0.000 0.786 529 P CB 0.895 32.585 31.700 -0.018 0.000 0.927 530 G N 0.654 109.450 108.800 -0.007 0.000 3.251 530 G HA2 0.177 4.137 3.960 0.001 0.000 0.248 530 G HA3 0.177 4.137 3.960 0.001 0.000 0.248 530 G C 0.456 175.371 174.900 0.026 0.000 1.320 530 G CA -0.336 44.765 45.100 0.002 0.000 0.982 530 G HN 0.355 nan 8.290 nan 0.000 0.575 531 E N 0.025 120.237 120.200 0.019 0.000 2.051 531 E HA -0.106 4.245 4.350 0.001 0.000 0.192 531 E C 1.719 178.331 176.600 0.020 0.000 0.991 531 E CA 1.146 57.555 56.400 0.016 0.000 0.799 531 E CB 0.080 29.784 29.700 0.006 0.000 0.748 531 E HN 0.425 nan 8.360 nan 0.000 0.449 532 N N -0.687 118.030 118.700 0.029 0.000 2.397 532 N HA 0.133 4.874 4.740 0.001 0.000 0.190 532 N C 0.806 176.350 175.510 0.058 0.000 1.099 532 N CA 0.161 53.227 53.050 0.027 0.000 0.876 532 N CB 1.339 39.834 38.487 0.014 0.000 1.143 532 N HN 0.012 nan 8.380 nan 0.000 0.468 533 L N 0.000 121.278 121.223 0.091 0.000 2.949 533 L HA 0.000 4.340 4.340 0.001 0.000 0.249 533 L CA 0.000 54.930 54.840 0.150 0.000 0.813 533 L CB 0.000 42.145 42.059 0.143 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502