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 2qlq_1_B DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LXXXXXXXXX DATA SEQUENCE XXXXXQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGCL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LARXXXXXXX XXXXXXXXPI 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 0.000 176.638 176.600 0.063 0.000 0.988 257 K CA 0.000 56.319 56.287 0.053 0.000 0.838 257 K CB 0.000 32.533 32.500 0.055 0.000 1.064 258 D N 0.026 120.484 120.400 0.096 0.000 2.398 258 D HA 0.532 5.172 4.640 -0.001 0.000 0.247 258 D C 1.163 177.513 176.300 0.083 0.000 1.227 258 D CA 0.180 54.248 54.000 0.112 0.000 0.980 258 D CB 1.079 42.005 40.800 0.211 0.000 1.106 258 D HN 0.913 nan 8.370 nan 0.000 0.493 259 A N -0.548 122.272 122.820 0.001 0.000 2.239 259 A HA 0.016 4.335 4.320 -0.001 0.000 0.209 259 A C 1.281 178.774 177.584 -0.151 0.000 1.171 259 A CA -0.050 51.931 52.037 -0.094 0.000 0.768 259 A CB -1.069 17.826 19.000 -0.174 0.000 0.790 259 A HN 0.667 nan 8.150 nan 0.000 0.478 260 W N 0.593 121.916 121.300 0.039 0.000 2.678 260 W HA 0.087 4.746 4.660 -0.001 0.000 0.256 260 W C 0.543 177.079 176.519 0.027 0.000 1.280 260 W CA -0.120 57.245 57.345 0.033 0.000 1.345 260 W CB 0.349 29.817 29.460 0.014 0.000 1.118 260 W HN 0.147 nan 8.180 nan 0.000 0.629 261 E N 1.607 121.933 120.200 0.209 0.000 2.417 261 E HA 0.080 4.430 4.350 -0.001 0.000 0.261 261 E C -0.014 176.662 176.600 0.127 0.000 1.000 261 E CA 0.308 56.790 56.400 0.137 0.000 0.919 261 E CB 0.194 29.952 29.700 0.097 0.000 0.955 261 E HN 0.240 nan 8.360 nan 0.000 0.455 262 I N 0.300 120.940 120.570 0.117 0.000 2.846 262 I HA 0.590 4.759 4.170 -0.001 0.000 0.307 262 I C -2.517 173.648 176.117 0.081 0.000 1.053 262 I CA -2.854 58.533 61.300 0.144 0.000 1.050 262 I CB 1.861 40.003 38.000 0.236 0.000 1.239 262 I HN 0.106 nan 8.210 nan 0.000 0.439 263 P HA 0.391 nan 4.420 nan 0.000 0.277 263 P C -0.282 177.012 177.300 -0.009 0.000 1.240 263 P CA -0.578 62.539 63.100 0.028 0.000 0.798 263 P CB 0.797 32.513 31.700 0.027 0.000 0.979 264 R N 1.276 121.740 120.500 -0.059 0.000 2.285 264 R HA -0.100 4.239 4.340 -0.001 0.000 0.213 264 R C 1.661 177.878 176.300 -0.139 0.000 1.068 264 R CA 0.957 56.966 56.100 -0.152 0.000 1.004 264 R CB -0.121 30.083 30.300 -0.159 0.000 0.873 264 R HN 0.627 nan 8.270 nan 0.000 0.467 265 E N 0.450 120.612 120.200 -0.064 0.000 2.400 265 E HA -0.053 4.297 4.350 -0.001 0.000 0.195 265 E C 1.119 177.714 176.600 -0.008 0.000 1.012 265 E CA 0.929 57.302 56.400 -0.045 0.000 0.875 265 E CB 0.154 29.836 29.700 -0.030 0.000 0.859 265 E HN 0.208 nan 8.360 nan 0.000 0.498 266 S N 0.618 116.340 115.700 0.036 0.000 2.595 266 S HA 0.052 4.522 4.470 -0.001 0.000 0.235 266 S C 0.948 175.659 174.600 0.186 0.000 0.974 266 S CA 0.061 58.332 58.200 0.119 0.000 0.942 266 S CB -0.389 62.945 63.200 0.224 0.000 0.766 266 S HN 0.201 nan 8.310 nan 0.000 0.536 267 L N 1.600 122.865 121.223 0.071 0.000 2.343 267 L HA 0.654 4.993 4.340 -0.001 0.000 0.278 267 L C 0.269 177.126 176.870 -0.022 0.000 0.996 267 L CA -0.650 54.217 54.840 0.044 0.000 0.831 267 L CB 1.815 43.823 42.059 -0.085 0.000 1.232 267 L HN 0.222 nan 8.230 nan 0.000 0.413 268 R N 3.794 124.306 120.500 0.020 0.000 2.295 268 R HA 0.670 5.010 4.340 -0.001 0.000 0.324 268 R C -1.163 175.141 176.300 0.007 0.000 0.968 268 R CA -0.605 55.491 56.100 -0.006 0.000 0.837 268 R CB 0.869 31.179 30.300 0.015 0.000 1.133 268 R HN 0.434 nan 8.270 nan 0.000 0.450 269 L N 2.585 123.769 121.223 -0.065 0.000 2.260 269 L HA 0.319 4.659 4.340 -0.001 0.000 0.289 269 L C 1.037 178.008 176.870 0.168 0.000 1.057 269 L CA 0.211 55.021 54.840 -0.050 0.000 0.811 269 L CB 1.529 43.233 42.059 -0.591 0.000 1.184 269 L HN 0.906 nan 8.230 nan 0.000 0.429 270 E N 1.846 122.287 120.200 0.401 0.000 2.256 270 E HA 0.226 4.575 4.350 -0.001 0.000 0.198 270 E C -0.554 176.268 176.600 0.369 0.000 0.908 270 E CA 0.344 56.938 56.400 0.324 0.000 0.915 270 E CB 0.914 30.702 29.700 0.147 0.000 0.890 270 E HN 0.296 nan 8.360 nan 0.000 0.484 271 V N 1.568 121.652 119.914 0.284 0.000 2.610 271 V HA 0.319 4.438 4.120 -0.001 0.000 0.298 271 V C -0.138 175.610 176.094 -0.577 0.000 1.067 271 V CA -0.884 61.339 62.300 -0.129 0.000 0.894 271 V CB 1.213 33.000 31.823 -0.060 0.000 1.015 271 V HN 0.161 nan 8.190 nan 0.000 0.432 272 K N 3.332 122.983 120.400 -1.248 0.000 2.380 272 K HA 0.644 4.964 4.320 -0.001 0.000 0.267 272 K C 0.259 176.522 176.600 -0.563 0.000 0.990 272 K CA 0.485 55.952 56.287 -1.366 0.000 0.946 272 K CB 0.335 32.135 32.500 -1.168 0.000 0.937 272 K HN 0.745 nan 8.250 nan 0.000 0.491 273 L N -0.321 120.667 121.223 -0.392 0.000 2.953 273 L HA 0.302 4.642 4.340 -0.001 0.000 0.258 273 L C 1.733 178.541 176.870 -0.104 0.000 1.100 273 L CA 0.689 55.431 54.840 -0.164 0.000 0.971 273 L CB 1.175 43.197 42.059 -0.061 0.000 1.474 273 L HN 0.854 nan 8.230 nan 0.000 0.540 274 G N -0.323 108.419 108.800 -0.096 0.000 3.355 274 G HA2 0.207 4.166 3.960 -0.001 0.000 0.198 274 G HA3 0.207 4.166 3.960 -0.001 0.000 0.198 274 G C -0.311 174.561 174.900 -0.047 0.000 1.540 274 G CA 0.247 45.264 45.100 -0.138 0.000 0.796 274 G HN 0.271 nan 8.290 nan 0.000 0.900 275 Q N -1.348 118.433 119.800 -0.032 0.000 2.617 275 Q HA 0.549 4.888 4.340 -0.001 0.000 0.270 275 Q C -0.713 175.280 176.000 -0.012 0.000 0.967 275 Q CA -0.637 55.162 55.803 -0.008 0.000 0.887 275 Q CB 1.739 30.481 28.738 0.007 0.000 1.516 275 Q HN 1.365 nan 8.270 nan 0.000 0.395 276 G N 0.737 109.532 108.800 -0.008 0.000 2.141 276 G HA2 0.223 4.183 3.960 -0.001 0.000 0.177 276 G HA3 0.223 4.183 3.960 -0.001 0.000 0.177 276 G C -0.743 174.153 174.900 -0.006 0.000 1.510 276 G CA -0.882 44.215 45.100 -0.004 0.000 1.082 276 G HN 0.766 nan 8.290 nan 0.000 0.622 277 C N 2.046 121.339 119.300 -0.012 0.000 2.322 277 C HA 0.621 5.080 4.460 -0.001 0.000 0.343 277 C C 1.715 176.695 174.990 -0.018 0.000 1.190 277 C CA 0.976 59.986 59.018 -0.014 0.000 1.704 277 C CB -1.948 25.782 27.740 -0.016 0.000 2.293 277 C HN 2.215 nan 8.230 nan 0.000 0.523 278 F N 1.463 121.403 119.950 -0.017 0.000 3.043 278 F HA 0.233 4.759 4.527 -0.001 0.000 0.290 278 F C 0.815 176.597 175.800 -0.030 0.000 0.844 278 F CA 0.580 58.566 58.000 -0.023 0.000 1.184 278 F CB -1.623 37.361 39.000 -0.027 0.000 1.246 278 F HN 1.984 nan 8.300 nan 0.000 0.536 279 G N -1.906 106.883 108.800 -0.019 0.000 2.351 279 G HA2 0.541 4.501 3.960 -0.001 0.000 0.279 279 G HA3 0.541 4.501 3.960 -0.001 0.000 0.279 279 G C -1.120 173.791 174.900 0.018 0.000 1.297 279 G CA 0.013 45.102 45.100 -0.019 0.000 0.886 279 G HN 1.189 nan 8.290 nan 0.000 0.493 280 E N -1.573 118.655 120.200 0.045 0.000 2.392 280 E HA 0.654 5.004 4.350 -0.001 0.000 0.269 280 E C -1.160 175.540 176.600 0.167 0.000 0.924 280 E CA -0.924 55.559 56.400 0.139 0.000 0.784 280 E CB 3.008 32.892 29.700 0.306 0.000 1.292 280 E HN 0.419 nan 8.360 nan 0.000 0.447 281 V N 1.129 121.147 119.914 0.174 0.000 2.588 281 V HA 0.486 4.605 4.120 -0.001 0.000 0.304 281 V C -1.268 174.942 176.094 0.194 0.000 1.042 281 V CA -0.878 61.529 62.300 0.177 0.000 0.877 281 V CB 1.055 32.920 31.823 0.071 0.000 0.996 281 V HN 0.619 nan 8.190 nan 0.000 0.425 282 W N 2.974 124.298 121.300 0.041 0.000 2.950 282 W HA 0.724 5.384 4.660 -0.001 0.000 0.340 282 W C -0.072 176.473 176.519 0.043 0.000 1.139 282 W CA -0.715 56.657 57.345 0.044 0.000 1.188 282 W CB 2.123 31.610 29.460 0.045 0.000 1.426 282 W HN 0.472 nan 8.180 nan 0.000 0.531 283 M N 2.381 122.097 119.600 0.194 0.000 2.314 283 M HA 0.743 5.223 4.480 -0.001 0.000 0.342 283 M C 0.195 176.549 176.300 0.089 0.000 1.171 283 M CA 0.446 55.743 55.300 -0.005 0.000 1.098 283 M CB 0.875 33.331 32.600 -0.240 0.000 1.559 283 M HN 0.635 nan 8.290 nan 0.000 0.459 284 G N 1.838 110.633 108.800 -0.007 0.000 2.500 284 G HA2 0.491 4.450 3.960 -0.001 0.000 0.299 284 G HA3 0.491 4.450 3.960 -0.001 0.000 0.299 284 G C -1.722 173.206 174.900 0.046 0.000 1.242 284 G CA -0.479 44.657 45.100 0.060 0.000 0.859 284 G HN 0.620 nan 8.290 nan 0.000 0.481 285 T N -0.298 114.313 114.554 0.094 0.000 2.906 285 T HA 0.564 4.913 4.350 -0.001 0.000 0.295 285 T C -2.022 172.820 174.700 0.236 0.000 1.061 285 T CA -0.177 62.005 62.100 0.135 0.000 1.000 285 T CB 2.320 71.236 68.868 0.081 0.000 1.103 285 T HN 0.632 nan 8.240 nan 0.000 0.486 286 W N 3.091 124.414 121.300 0.040 0.000 2.781 286 W HA 0.479 5.138 4.660 -0.001 0.000 0.333 286 W C -0.306 176.224 176.519 0.017 0.000 1.047 286 W CA -1.147 56.222 57.345 0.040 0.000 1.236 286 W CB 0.243 29.759 29.460 0.094 0.000 1.394 286 W HN 0.736 nan 8.180 nan 0.000 0.466 287 N N 3.688 122.304 118.700 -0.139 0.000 2.725 287 N HA -0.195 4.545 4.740 -0.001 0.000 0.249 287 N C 1.059 176.480 175.510 -0.148 0.000 1.103 287 N CA 2.262 55.146 53.050 -0.277 0.000 0.707 287 N CB -1.359 36.764 38.487 -0.607 0.000 1.043 287 N HN 1.404 nan 8.380 nan 0.000 0.553 288 G N -2.202 106.569 108.800 -0.048 0.000 2.196 288 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.268 288 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.268 288 G C 0.778 175.661 174.900 -0.028 0.000 0.975 288 G CA 2.074 47.156 45.100 -0.029 0.000 0.648 288 G HN 0.704 nan 8.290 nan 0.000 0.538 289 T N -1.313 113.215 114.554 -0.043 0.000 3.232 289 T HA 0.277 4.627 4.350 -0.001 0.000 0.259 289 T C 1.019 175.728 174.700 0.015 0.000 0.987 289 T CA 1.644 63.722 62.100 -0.036 0.000 1.096 289 T CB 0.217 69.032 68.868 -0.087 0.000 1.131 289 T HN 0.395 nan 8.240 nan 0.000 0.445 290 T N 3.689 118.267 114.554 0.040 0.000 2.761 290 T HA 0.493 4.843 4.350 -0.001 0.000 0.296 290 T C -0.109 174.736 174.700 0.242 0.000 0.934 290 T CA -0.455 61.742 62.100 0.161 0.000 1.091 290 T CB 1.114 70.127 68.868 0.242 0.000 0.896 290 T HN 0.206 nan 8.240 nan 0.000 0.515 291 R N 3.217 123.838 120.500 0.200 0.000 2.522 291 R HA 0.347 4.686 4.340 -0.001 0.000 0.284 291 R C -0.554 175.895 176.300 0.248 0.000 1.032 291 R CA -0.052 56.140 56.100 0.155 0.000 1.049 291 R CB -0.412 29.963 30.300 0.125 0.000 0.956 291 R HN 0.577 nan 8.270 nan 0.000 0.422 292 V N 0.635 120.638 119.914 0.147 0.000 3.147 292 V HA 0.911 5.030 4.120 -0.001 0.000 0.306 292 V C -0.751 175.419 176.094 0.127 0.000 1.209 292 V CA -0.968 61.439 62.300 0.179 0.000 1.023 292 V CB 1.826 33.779 31.823 0.217 0.000 1.059 292 V HN 0.876 nan 8.190 nan 0.000 0.435 293 A N 2.683 125.602 122.820 0.164 0.000 2.324 293 A HA 0.967 5.286 4.320 -0.001 0.000 0.330 293 A C -0.700 176.950 177.584 0.110 0.000 1.165 293 A CA -0.706 51.445 52.037 0.191 0.000 0.813 293 A CB 0.831 19.948 19.000 0.195 0.000 1.197 293 A HN 0.981 nan 8.150 nan 0.000 0.484 294 I N 1.112 121.776 120.570 0.156 0.000 2.500 294 I HA 0.300 4.470 4.170 -0.001 0.000 0.286 294 I C -0.102 176.103 176.117 0.147 0.000 1.063 294 I CA -0.551 60.835 61.300 0.143 0.000 1.062 294 I CB 2.171 40.278 38.000 0.179 0.000 1.223 294 I HN 0.451 nan 8.210 nan 0.000 0.435 295 K N 3.548 123.987 120.400 0.065 0.000 2.159 295 K HA 0.667 4.986 4.320 -0.001 0.000 0.266 295 K C -0.547 175.995 176.600 -0.098 0.000 0.975 295 K CA -0.311 55.986 56.287 0.018 0.000 0.865 295 K CB 1.995 34.491 32.500 -0.008 0.000 1.087 295 K HN 0.661 nan 8.250 nan 0.000 0.446 296 T N 4.065 118.530 114.554 -0.148 0.000 2.855 296 T HA 0.560 4.909 4.350 -0.001 0.000 0.281 296 T C -0.292 174.280 174.700 -0.213 0.000 1.007 296 T CA -0.612 61.276 62.100 -0.353 0.000 1.009 296 T CB 0.538 69.219 68.868 -0.311 0.000 0.983 296 T HN 0.462 nan 8.240 nan 0.000 0.455 313 V N 1.523 121.363 119.914 -0.123 0.000 2.419 313 V HA 0.581 4.701 4.120 -0.001 0.000 0.287 313 V C 0.278 176.213 176.094 -0.266 0.000 1.017 313 V CA -0.641 61.549 62.300 -0.183 0.000 0.844 313 V CB 1.416 33.166 31.823 -0.123 0.000 1.011 313 V HN 0.277 nan 8.190 nan 0.000 0.429 314 M N 2.478 121.899 119.600 -0.298 0.000 2.495 314 M HA 0.081 4.561 4.480 -0.001 0.000 0.237 314 M C 1.765 177.865 176.300 -0.333 0.000 1.131 314 M CA 0.594 55.704 55.300 -0.316 0.000 1.032 314 M CB 0.259 32.698 32.600 -0.268 0.000 1.513 314 M HN 0.879 nan 8.290 nan 0.000 0.488 315 K N 0.745 120.916 120.400 -0.382 0.000 2.356 315 K HA 0.012 4.332 4.320 -0.001 0.000 0.195 315 K C 1.266 177.832 176.600 -0.057 0.000 1.037 315 K CA 0.419 56.484 56.287 -0.371 0.000 1.014 315 K CB -0.066 32.006 32.500 -0.713 0.000 0.815 315 K HN 0.230 nan 8.250 nan 0.000 0.507 316 K N 1.624 121.970 120.400 -0.090 0.000 2.493 316 K HA 0.211 4.530 4.320 -0.001 0.000 0.207 316 K C -0.653 175.912 176.600 -0.058 0.000 1.033 316 K CA -0.246 56.032 56.287 -0.016 0.000 1.161 316 K CB 0.181 32.692 32.500 0.017 0.000 0.873 316 K HN 0.092 nan 8.250 nan 0.000 0.491 317 L N 1.761 122.930 121.223 -0.089 0.000 2.441 317 L HA 0.442 4.782 4.340 -0.001 0.000 0.270 317 L C -0.995 175.884 176.870 0.015 0.000 0.973 317 L CA -0.786 54.050 54.840 -0.006 0.000 0.842 317 L CB 2.096 44.011 42.059 -0.240 0.000 1.239 317 L HN 0.156 nan 8.230 nan 0.000 0.406 318 R N 3.336 123.869 120.500 0.055 0.000 2.412 318 R HA 0.474 4.814 4.340 -0.001 0.000 0.304 318 R C -1.485 174.628 176.300 -0.311 0.000 1.066 318 R CA -0.407 55.662 56.100 -0.052 0.000 0.923 318 R CB 0.773 31.107 30.300 0.056 0.000 1.156 318 R HN 0.647 nan 8.270 nan 0.000 0.513 319 H N 2.458 121.249 119.070 -0.466 0.000 2.974 319 H HA 0.068 4.623 4.556 -0.001 0.000 0.366 319 H C -0.301 174.883 175.328 -0.239 0.000 1.155 319 H CA -0.413 55.305 56.048 -0.550 0.000 1.186 319 H CB 2.349 31.484 29.762 -1.046 0.000 1.799 319 H HN 0.758 nan 8.280 nan 0.000 0.541 320 E N 1.953 121.732 120.200 -0.702 0.000 2.219 320 E HA -0.148 4.202 4.350 -0.001 0.000 0.198 320 E C 0.233 176.746 176.600 -0.145 0.000 0.998 320 E CA 0.995 57.174 56.400 -0.369 0.000 0.818 320 E CB 0.376 29.837 29.700 -0.397 0.000 0.741 320 E HN 0.340 nan 8.360 nan 0.000 0.477 321 K N -0.019 120.402 120.400 0.034 0.000 2.455 321 K HA 0.192 4.511 4.320 -0.001 0.000 0.206 321 K C -0.569 176.122 176.600 0.153 0.000 1.027 321 K CA -0.183 56.189 56.287 0.142 0.000 1.113 321 K CB 0.647 33.273 32.500 0.210 0.000 0.850 321 K HN -0.023 nan 8.250 nan 0.000 0.503 322 L N 0.893 122.195 121.223 0.131 0.000 2.362 322 L HA 0.279 4.618 4.340 -0.001 0.000 0.275 322 L C -0.202 176.702 176.870 0.056 0.000 0.998 322 L CA -1.160 53.758 54.840 0.130 0.000 0.820 322 L CB 1.855 44.012 42.059 0.163 0.000 1.270 322 L HN -0.080 nan 8.230 nan 0.000 0.415 323 V N 1.535 121.477 119.914 0.048 0.000 2.529 323 V HA 0.284 4.404 4.120 -0.001 0.000 0.292 323 V C 0.114 176.187 176.094 -0.034 0.000 1.028 323 V CA -0.321 61.968 62.300 -0.018 0.000 1.074 323 V CB 0.837 32.635 31.823 -0.041 0.000 0.958 323 V HN 0.882 nan 8.190 nan 0.000 0.481 324 Q N 4.433 124.196 119.800 -0.062 0.000 2.261 324 Q HA 0.451 4.790 4.340 -0.001 0.000 0.252 324 Q C -0.272 175.667 176.000 -0.103 0.000 0.915 324 Q CA -0.406 55.381 55.803 -0.027 0.000 0.915 324 Q CB 1.490 30.301 28.738 0.122 0.000 1.204 324 Q HN 0.952 nan 8.270 nan 0.000 0.421 325 L N 4.998 126.168 121.223 -0.089 0.000 2.628 325 L HA -0.149 4.191 4.340 -0.001 0.000 0.274 325 L C -0.108 176.919 176.870 0.262 0.000 1.209 325 L CA 0.608 55.378 54.840 -0.117 0.000 0.930 325 L CB 0.072 41.860 42.059 -0.452 0.000 1.183 325 L HN 0.906 nan 8.230 nan 0.000 0.492 326 Y N 3.462 123.771 120.300 0.016 0.000 2.353 326 Y HA 0.330 4.879 4.550 -0.001 0.000 0.294 326 Y C 1.002 176.929 175.900 0.045 0.000 1.135 326 Y CA 0.216 58.350 58.100 0.057 0.000 1.176 326 Y CB 0.115 38.457 38.460 -0.197 0.000 1.124 326 Y HN 0.617 nan 8.280 nan 0.000 0.537 327 A N -0.547 122.283 122.820 0.016 0.000 2.608 327 A HA 0.658 4.977 4.320 -0.001 0.000 0.292 327 A C -1.382 176.183 177.584 -0.032 0.000 1.066 327 A CA -0.133 51.896 52.037 -0.013 0.000 0.676 327 A CB 0.957 19.671 19.000 -0.478 0.000 1.277 327 A HN 0.081 nan 8.150 nan 0.000 0.413 328 V N -2.148 117.796 119.914 0.051 0.000 3.141 328 V HA 0.972 5.092 4.120 -0.001 0.000 0.312 328 V C -1.012 175.116 176.094 0.058 0.000 1.157 328 V CA -0.879 61.437 62.300 0.028 0.000 1.041 328 V CB 1.668 33.499 31.823 0.013 0.000 1.071 328 V HN 1.202 nan 8.190 nan 0.000 0.441 329 V N 1.289 121.249 119.914 0.077 0.000 2.567 329 V HA 0.491 4.610 4.120 -0.001 0.000 0.298 329 V C 0.359 176.511 176.094 0.097 0.000 1.047 329 V CA 0.375 62.731 62.300 0.092 0.000 0.880 329 V CB 1.585 33.481 31.823 0.121 0.000 1.009 329 V HN 1.061 nan 8.190 nan 0.000 0.429 330 S N 2.437 118.178 115.700 0.069 0.000 2.629 330 S HA 0.282 4.751 4.470 -0.001 0.000 0.236 330 S C 0.820 175.440 174.600 0.034 0.000 1.010 330 S CA 0.174 58.402 58.200 0.047 0.000 0.981 330 S CB 0.284 63.514 63.200 0.051 0.000 0.919 330 S HN 0.831 nan 8.310 nan 0.000 0.514 331 E N 1.270 121.494 120.200 0.040 0.000 3.575 331 E HA 0.350 4.700 4.350 -0.001 0.000 0.263 331 E C -0.459 176.160 176.600 0.032 0.000 1.230 331 E CA 0.501 56.922 56.400 0.035 0.000 1.875 331 E CB 0.584 30.308 29.700 0.039 0.000 1.961 331 E HN 0.385 nan 8.360 nan 0.000 0.904 332 E N -0.421 119.808 120.200 0.048 0.000 4.733 332 E HA 0.057 4.406 4.350 -0.001 0.000 0.474 332 E C -2.564 174.068 176.600 0.053 0.000 1.257 332 E CA -0.331 56.093 56.400 0.039 0.000 2.355 332 E CB -0.725 28.983 29.700 0.014 0.000 0.954 332 E HN -0.001 nan 8.360 nan 0.000 0.328 333 P HA -0.063 nan 4.420 nan 0.000 0.255 333 P C -0.533 176.805 177.300 0.064 0.000 1.114 333 P CA 0.985 64.101 63.100 0.028 0.000 0.765 333 P CB -0.103 31.636 31.700 0.065 0.000 0.694 334 I N 3.143 123.682 120.570 -0.053 0.000 2.638 334 I HA 0.225 4.395 4.170 -0.001 0.000 0.286 334 I C 0.135 176.124 176.117 -0.213 0.000 1.088 334 I CA -0.129 61.152 61.300 -0.031 0.000 1.397 334 I CB 0.316 38.291 38.000 -0.041 0.000 1.414 334 I HN 0.278 nan 8.210 nan 0.000 0.566 335 Y N 5.044 125.317 120.300 -0.044 0.000 2.396 335 Y HA 0.493 5.043 4.550 -0.001 0.000 0.332 335 Y C -0.468 175.392 175.900 -0.067 0.000 1.034 335 Y CA -0.834 57.232 58.100 -0.057 0.000 1.057 335 Y CB 1.513 39.933 38.460 -0.068 0.000 1.220 335 Y HN 0.187 nan 8.280 nan 0.000 0.440 336 I N 4.684 125.273 120.570 0.032 0.000 2.404 336 I HA 0.537 4.707 4.170 -0.001 0.000 0.293 336 I C -0.682 175.418 176.117 -0.028 0.000 0.992 336 I CA -1.029 60.257 61.300 -0.025 0.000 1.149 336 I CB 1.410 39.376 38.000 -0.057 0.000 1.315 336 I HN 0.246 nan 8.210 nan 0.000 0.446 337 V N 5.053 124.916 119.914 -0.084 0.000 2.483 337 V HA 0.638 4.758 4.120 -0.001 0.000 0.297 337 V C 0.167 176.164 176.094 -0.161 0.000 1.027 337 V CA -0.403 61.824 62.300 -0.122 0.000 0.855 337 V CB 1.904 33.572 31.823 -0.259 0.000 0.995 337 V HN 0.979 nan 8.190 nan 0.000 0.424 338 T N 0.068 114.502 114.554 -0.200 0.000 2.864 338 T HA 0.625 4.974 4.350 -0.001 0.000 0.289 338 T C -0.316 174.000 174.700 -0.641 0.000 1.082 338 T CA -0.868 60.989 62.100 -0.406 0.000 1.009 338 T CB 1.840 70.561 68.868 -0.244 0.000 1.234 338 T HN 0.874 nan 8.240 nan 0.000 0.526 339 E N 0.351 119.926 120.200 -1.042 0.000 2.467 339 E HA -0.005 4.345 4.350 -0.001 0.000 0.264 339 E C -1.239 175.278 176.600 -0.138 0.000 1.020 339 E CA -0.565 55.469 56.400 -0.610 0.000 0.945 339 E CB 0.179 29.668 29.700 -0.352 0.000 0.942 339 E HN 0.628 nan 8.360 nan 0.000 0.449 340 Y N 3.544 123.788 120.300 -0.093 0.000 2.320 340 Y HA 0.269 4.819 4.550 -0.000 0.000 0.334 340 Y C -0.642 175.244 175.900 -0.022 0.000 1.055 340 Y CA -1.247 56.835 58.100 -0.030 0.000 1.143 340 Y CB 1.185 39.664 38.460 0.032 0.000 1.193 340 Y HN 0.478 nan 8.280 nan 0.000 0.477 341 M N 6.044 125.250 119.600 -0.656 0.000 2.044 341 M HA 0.171 4.650 4.480 -0.001 0.000 0.333 341 M C 0.915 176.750 176.300 -0.775 0.000 1.004 341 M CA -0.266 54.721 55.300 -0.522 0.000 0.954 341 M CB 1.007 33.427 32.600 -0.299 0.000 1.468 341 M HN 0.838 nan 8.290 nan 0.000 0.414 342 S N 1.801 117.142 115.700 -0.599 0.000 2.453 342 S HA 0.007 4.477 4.470 -0.001 0.000 0.231 342 S C 1.151 175.641 174.600 -0.183 0.000 1.005 342 S CA 0.631 58.562 58.200 -0.448 0.000 0.949 342 S CB 0.119 63.280 63.200 -0.066 0.000 0.774 342 S HN 0.545 nan 8.310 nan 0.000 0.510 343 K N 1.613 121.914 120.400 -0.166 0.000 2.374 343 K HA 0.342 4.662 4.320 -0.001 0.000 0.196 343 K C 1.328 177.923 176.600 -0.009 0.000 1.023 343 K CA 0.545 56.815 56.287 -0.030 0.000 1.103 343 K CB -0.147 32.308 32.500 -0.075 0.000 0.848 343 K HN 0.523 nan 8.250 nan 0.000 0.528 344 G N 1.577 110.317 108.800 -0.101 0.000 2.642 344 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.231 344 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.231 344 G C 0.213 175.080 174.900 -0.056 0.000 1.338 344 G CA -0.425 44.641 45.100 -0.056 0.000 0.883 344 G HN 0.395 nan 8.290 nan 0.000 0.570 345 C N -0.659 118.630 119.300 -0.018 0.000 2.652 345 C HA 0.642 5.101 4.460 -0.001 0.000 0.412 345 C C 2.178 177.182 174.990 0.023 0.000 1.294 345 C CA 0.061 59.067 59.018 -0.021 0.000 2.127 345 C CB 0.474 28.200 27.740 -0.023 0.000 2.691 345 C HN 1.479 nan 8.230 nan 0.000 0.615 346 L N 2.496 123.718 121.223 -0.001 0.000 2.042 346 L HA -0.063 4.276 4.340 -0.001 0.000 0.210 346 L C 2.173 179.113 176.870 0.117 0.000 1.076 346 L CA 1.846 56.716 54.840 0.050 0.000 0.749 346 L CB -1.075 40.988 42.059 0.005 0.000 0.893 346 L HN 0.902 nan 8.230 nan 0.000 0.432 347 L N -0.106 121.155 121.223 0.064 0.000 1.997 347 L HA -0.287 4.052 4.340 -0.001 0.000 0.216 347 L C 2.109 179.028 176.870 0.083 0.000 1.074 347 L CA 2.294 57.175 54.840 0.068 0.000 0.763 347 L CB -1.150 40.928 42.059 0.031 0.000 0.890 347 L HN 0.379 nan 8.230 nan 0.000 0.434 348 D N -1.297 119.150 120.400 0.079 0.000 2.178 348 D HA -0.216 4.423 4.640 -0.001 0.000 0.202 348 D C 2.060 178.419 176.300 0.099 0.000 0.974 348 D CA 1.264 55.307 54.000 0.071 0.000 0.841 348 D CB -0.355 40.481 40.800 0.059 0.000 0.953 348 D HN 0.395 nan 8.370 nan 0.000 0.478 349 F N 1.292 121.241 119.950 -0.001 0.000 2.095 349 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 349 F C 2.148 177.956 175.800 0.014 0.000 1.104 349 F CA 1.190 59.193 58.000 0.006 0.000 1.232 349 F CB -0.194 38.806 39.000 -0.000 0.000 0.987 349 F HN -0.114 nan 8.300 nan 0.000 0.475 350 L N -0.470 120.824 121.223 0.119 0.000 2.109 350 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 350 L C 2.328 179.179 176.870 -0.032 0.000 1.086 350 L CA 1.299 56.164 54.840 0.042 0.000 0.760 350 L CB -0.514 41.603 42.059 0.097 0.000 0.910 350 L HN 0.050 nan 8.230 nan 0.000 0.437 351 K N -0.152 120.240 120.400 -0.014 0.000 2.076 351 K HA 0.024 4.344 4.320 -0.001 0.000 0.204 351 K C 1.431 177.995 176.600 -0.059 0.000 1.051 351 K CA 0.672 56.945 56.287 -0.023 0.000 0.949 351 K CB -0.259 32.243 32.500 0.004 0.000 0.726 351 K HN 0.301 nan 8.250 nan 0.000 0.443 352 G N 0.555 109.309 108.800 -0.077 0.000 2.447 352 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.269 352 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.269 352 G C 0.570 175.389 174.900 -0.135 0.000 1.455 352 G CA -0.114 44.931 45.100 -0.093 0.000 1.061 352 G HN 0.250 nan 8.290 nan 0.000 0.545 353 E N -1.162 118.972 120.200 -0.110 0.000 2.130 353 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 353 E C 2.522 179.084 176.600 -0.063 0.000 0.998 353 E CA 1.171 57.531 56.400 -0.067 0.000 0.806 353 E CB -0.095 29.601 29.700 -0.007 0.000 0.738 353 E HN 0.281 nan 8.360 nan 0.000 0.459 354 M N -0.173 119.311 119.600 -0.192 0.000 2.374 354 M HA -0.041 4.439 4.480 -0.001 0.000 0.264 354 M C 2.247 178.441 176.300 -0.177 0.000 1.067 354 M CA 1.241 56.408 55.300 -0.220 0.000 1.103 354 M CB -1.292 30.807 32.600 -0.835 0.000 1.402 354 M HN 0.238 nan 8.290 nan 0.000 0.444 355 G N 1.797 110.459 108.800 -0.229 0.000 2.476 355 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 355 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 355 G C 1.515 176.325 174.900 -0.149 0.000 1.164 355 G CA 1.395 46.401 45.100 -0.157 0.000 0.768 355 G HN 0.653 nan 8.290 nan 0.000 0.560 356 K N -0.594 119.640 120.400 -0.276 0.000 2.362 356 K HA 0.001 4.320 4.320 -0.001 0.000 0.200 356 K C 1.771 178.150 176.600 -0.369 0.000 1.046 356 K CA 1.124 57.194 56.287 -0.363 0.000 0.952 356 K CB -0.343 31.854 32.500 -0.505 0.000 0.753 356 K HN 0.504 nan 8.250 nan 0.000 0.466 357 Y N 1.280 121.556 120.300 -0.040 0.000 2.497 357 Y HA 0.251 4.800 4.550 -0.001 0.000 0.265 357 Y C 0.648 176.548 175.900 0.000 0.000 1.111 357 Y CA -0.810 57.278 58.100 -0.019 0.000 1.288 357 Y CB 0.337 38.781 38.460 -0.026 0.000 1.082 357 Y HN -0.147 nan 8.280 nan 0.000 0.536 358 L N 2.229 123.524 121.223 0.120 0.000 2.410 358 L HA 0.200 4.539 4.340 -0.001 0.000 0.273 358 L C 0.235 177.154 176.870 0.082 0.000 1.152 358 L CA -0.042 54.861 54.840 0.105 0.000 0.855 358 L CB 0.317 42.438 42.059 0.102 0.000 1.129 358 L HN 0.089 nan 8.230 nan 0.000 0.463 359 R N 1.819 122.370 120.500 0.084 0.000 2.960 359 R HA 0.368 4.708 4.340 -0.001 0.000 0.249 359 R C 0.973 177.313 176.300 0.067 0.000 1.192 359 R CA -0.992 55.164 56.100 0.093 0.000 1.035 359 R CB 0.772 31.145 30.300 0.122 0.000 1.234 359 R HN 0.545 nan 8.270 nan 0.000 0.493 360 L N 1.546 122.819 121.223 0.083 0.000 2.021 360 L HA -0.195 4.144 4.340 -0.001 0.000 0.215 360 L C -0.739 176.144 176.870 0.020 0.000 1.074 360 L CA 2.427 57.293 54.840 0.043 0.000 0.760 360 L CB -1.226 40.860 42.059 0.045 0.000 0.889 360 L HN 0.365 nan 8.230 nan 0.000 0.433 361 P HA -0.193 nan 4.420 nan 0.000 0.216 361 P C 1.343 178.615 177.300 -0.046 0.000 1.153 361 P CA 1.358 64.274 63.100 -0.307 0.000 0.858 361 P CB 0.079 31.486 31.700 -0.489 0.000 0.789 362 Q N -1.072 118.721 119.800 -0.013 0.000 2.123 362 Q HA -0.020 4.319 4.340 -0.001 0.000 0.199 362 Q C 2.136 178.171 176.000 0.057 0.000 0.966 362 Q CA 1.170 56.995 55.803 0.037 0.000 0.845 362 Q CB -0.964 27.815 28.738 0.068 0.000 0.907 362 Q HN 0.246 nan 8.270 nan 0.000 0.439 363 L N -0.833 120.423 121.223 0.054 0.000 2.179 363 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 363 L C 1.973 178.855 176.870 0.020 0.000 1.096 363 L CA 0.426 55.292 54.840 0.043 0.000 0.779 363 L CB -0.213 41.866 42.059 0.033 0.000 0.922 363 L HN 0.073 nan 8.230 nan 0.000 0.443 364 V N -0.100 119.830 119.914 0.026 0.000 2.548 364 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 364 V C 2.060 178.186 176.094 0.054 0.000 1.055 364 V CA 1.988 64.279 62.300 -0.014 0.000 1.065 364 V CB -0.270 31.492 31.823 -0.101 0.000 0.681 364 V HN 0.480 nan 8.190 nan 0.000 0.462 365 D N -0.233 120.219 120.400 0.087 0.000 2.117 365 D HA -0.201 4.438 4.640 -0.001 0.000 0.198 365 D C 2.205 178.546 176.300 0.067 0.000 0.982 365 D CA 1.470 55.519 54.000 0.080 0.000 0.828 365 D CB -0.085 40.755 40.800 0.066 0.000 0.967 365 D HN 0.362 nan 8.370 nan 0.000 0.464 366 M N 0.250 119.883 119.600 0.055 0.000 2.108 366 M HA -0.135 4.344 4.480 -0.001 0.000 0.261 366 M C 2.422 178.771 176.300 0.081 0.000 1.066 366 M CA 1.532 56.860 55.300 0.047 0.000 1.107 366 M CB -0.336 32.284 32.600 0.033 0.000 1.356 366 M HN 0.128 nan 8.290 nan 0.000 0.406 367 A N 0.612 123.484 122.820 0.086 0.000 1.908 367 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 367 A C 2.398 180.174 177.584 0.321 0.000 1.181 367 A CA 2.065 54.205 52.037 0.172 0.000 0.627 367 A CB -0.994 18.050 19.000 0.073 0.000 0.818 367 A HN 0.518 nan 8.150 nan 0.000 0.445 368 A N -1.111 121.827 122.820 0.197 0.000 2.015 368 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 368 A C 2.099 179.765 177.584 0.137 0.000 1.163 368 A CA 1.556 53.693 52.037 0.167 0.000 0.646 368 A CB -0.396 18.673 19.000 0.114 0.000 0.806 368 A HN 0.689 nan 8.150 nan 0.000 0.448 369 Q N -0.660 119.214 119.800 0.124 0.000 2.123 369 Q HA 0.037 4.377 4.340 -0.001 0.000 0.196 369 Q C 1.989 178.051 176.000 0.104 0.000 0.958 369 Q CA 1.151 57.012 55.803 0.097 0.000 0.841 369 Q CB -0.210 28.566 28.738 0.063 0.000 0.915 369 Q HN 0.738 nan 8.270 nan 0.000 0.455 370 I N 0.971 121.626 120.570 0.141 0.000 2.226 370 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 370 I C 2.481 178.644 176.117 0.077 0.000 1.100 370 I CA 1.054 62.444 61.300 0.149 0.000 1.374 370 I CB -0.491 37.663 38.000 0.257 0.000 1.057 370 I HN 0.126 nan 8.210 nan 0.000 0.413 371 A N 0.063 122.946 122.820 0.104 0.000 1.908 371 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 371 A C 2.521 180.060 177.584 -0.075 0.000 1.181 371 A CA 2.343 54.295 52.037 -0.143 0.000 0.627 371 A CB -0.882 18.050 19.000 -0.114 0.000 0.818 371 A HN 0.419 nan 8.150 nan 0.000 0.445 372 S N -0.627 115.082 115.700 0.015 0.000 2.356 372 S HA -0.050 4.419 4.470 -0.001 0.000 0.223 372 S C 2.076 176.650 174.600 -0.044 0.000 1.032 372 S CA 1.855 60.081 58.200 0.043 0.000 1.005 372 S CB -0.787 62.492 63.200 0.130 0.000 0.867 372 S HN 0.714 nan 8.310 nan 0.000 0.449 373 G N 1.553 110.339 108.800 -0.023 0.000 2.446 373 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 373 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 373 G C 1.457 176.262 174.900 -0.158 0.000 1.168 373 G CA 1.133 46.182 45.100 -0.084 0.000 0.771 373 G HN 0.445 nan 8.290 nan 0.000 0.551 374 M N 1.128 120.543 119.600 -0.308 0.000 2.296 374 M HA 0.139 4.618 4.480 -0.001 0.000 0.265 374 M C 2.938 178.947 176.300 -0.486 0.000 1.064 374 M CA 0.841 55.756 55.300 -0.642 0.000 1.109 374 M CB -1.130 30.533 32.600 -1.561 0.000 1.396 374 M HN 0.325 nan 8.290 nan 0.000 0.430 375 A N -0.804 121.878 122.820 -0.229 0.000 1.933 375 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 375 A C 2.149 179.713 177.584 -0.034 0.000 1.175 375 A CA 1.407 53.430 52.037 -0.024 0.000 0.628 375 A CB -1.073 17.949 19.000 0.037 0.000 0.814 375 A HN 0.515 nan 8.150 nan 0.000 0.444 376 Y N 0.625 120.767 120.300 -0.264 0.000 2.200 376 Y HA -0.164 4.385 4.550 -0.001 0.000 0.290 376 Y C 2.273 178.105 175.900 -0.112 0.000 1.137 376 Y CA 1.903 59.846 58.100 -0.261 0.000 1.163 376 Y CB -0.321 37.769 38.460 -0.617 0.000 0.988 376 Y HN 0.058 nan 8.280 nan 0.000 0.518 377 V N 0.893 120.780 119.914 -0.044 0.000 2.324 377 V HA -0.345 3.775 4.120 -0.001 0.000 0.250 377 V C 2.360 178.461 176.094 0.012 0.000 1.060 377 V CA 2.363 64.661 62.300 -0.003 0.000 1.042 377 V CB -0.771 31.140 31.823 0.147 0.000 0.650 377 V HN 0.517 nan 8.190 nan 0.000 0.450 378 E N 0.037 120.241 120.200 0.006 0.000 2.077 378 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 378 E C 2.479 179.087 176.600 0.014 0.000 0.989 378 E CA 1.183 57.625 56.400 0.071 0.000 0.800 378 E CB -0.045 29.743 29.700 0.147 0.000 0.746 378 E HN 0.507 nan 8.360 nan 0.000 0.452 379 R N -0.556 119.913 120.500 -0.051 0.000 2.148 379 R HA 0.000 4.340 4.340 -0.001 0.000 0.223 379 R C 1.985 178.214 176.300 -0.117 0.000 1.088 379 R CA 0.878 56.936 56.100 -0.070 0.000 0.985 379 R CB 0.022 30.276 30.300 -0.077 0.000 0.880 379 R HN 0.282 nan 8.270 nan 0.000 0.451 380 M N 0.178 119.660 119.600 -0.197 0.000 2.618 380 M HA 0.022 4.502 4.480 -0.001 0.000 0.240 380 M C -0.180 176.137 176.300 0.028 0.000 1.123 380 M CA 0.728 55.961 55.300 -0.112 0.000 1.060 380 M CB -0.891 31.578 32.600 -0.218 0.000 1.535 380 M HN 0.193 nan 8.290 nan 0.000 0.507 381 N N -0.890 117.810 118.700 -0.001 0.000 2.754 381 N HA -0.222 4.517 4.740 -0.001 0.000 0.248 381 N C -1.066 174.366 175.510 -0.130 0.000 1.093 381 N CA 0.218 53.238 53.050 -0.050 0.000 0.699 381 N CB -1.561 36.865 38.487 -0.101 0.000 1.016 381 N HN 0.306 nan 8.380 nan 0.000 0.552 382 Y N -0.423 119.857 120.300 -0.033 0.000 2.488 382 Y HA 0.696 5.245 4.550 -0.001 0.000 0.325 382 Y C 0.809 176.762 175.900 0.088 0.000 1.204 382 Y CA -0.726 57.378 58.100 0.007 0.000 1.229 382 Y CB 1.172 39.609 38.460 -0.039 0.000 1.274 382 Y HN -0.198 nan 8.280 nan 0.000 0.493 383 V N 1.170 121.266 119.914 0.303 0.000 2.823 383 V HA 0.155 4.275 4.120 -0.001 0.000 0.312 383 V C 0.349 176.653 176.094 0.351 0.000 1.072 383 V CA -0.666 61.815 62.300 0.301 0.000 0.937 383 V CB 1.700 33.669 31.823 0.243 0.000 1.013 383 V HN 0.890 nan 8.190 nan 0.000 0.430 384 H N 3.056 122.279 119.070 0.254 0.000 2.361 384 H HA 0.182 4.738 4.556 -0.001 0.000 0.308 384 H C 1.448 176.831 175.328 0.092 0.000 1.053 384 H CA 1.680 57.832 56.048 0.174 0.000 1.377 384 H CB 0.503 30.249 29.762 -0.027 0.000 1.434 384 H HN 0.717 nan 8.280 nan 0.000 0.548 385 R N -0.853 119.857 120.500 0.350 0.000 3.603 385 R HA -0.164 4.175 4.340 -0.001 0.000 0.479 385 R C -0.552 175.920 176.300 0.287 0.000 0.745 385 R CA 1.295 57.534 56.100 0.233 0.000 1.476 385 R CB -1.386 28.811 30.300 -0.172 0.000 2.147 385 R HN 0.338 nan 8.270 nan 0.000 0.447 386 D N 0.021 120.682 120.400 0.435 0.000 3.118 386 D HA 0.158 4.798 4.640 -0.001 0.000 0.352 386 D C -1.229 175.131 176.300 0.100 0.000 1.498 386 D CA -0.384 53.770 54.000 0.257 0.000 0.759 386 D CB 0.420 41.299 40.800 0.132 0.000 1.251 386 D HN 0.038 nan 8.370 nan 0.000 0.504 387 L N 2.378 123.548 121.223 -0.088 0.000 2.410 387 L HA 0.473 4.813 4.340 -0.001 0.000 0.273 387 L C 0.131 176.971 176.870 -0.051 0.000 1.144 387 L CA 0.802 55.452 54.840 -0.316 0.000 0.863 387 L CB -0.080 41.857 42.059 -0.204 0.000 1.140 387 L HN 0.330 nan 8.230 nan 0.000 0.463 388 R N 3.434 123.858 120.500 -0.128 0.000 2.829 388 R HA 0.466 4.805 4.340 -0.001 0.000 0.283 388 R C -0.197 176.029 176.300 -0.124 0.000 1.013 388 R CA -0.350 55.676 56.100 -0.123 0.000 0.848 388 R CB 0.100 30.040 30.300 -0.599 0.000 1.291 388 R HN 0.382 nan 8.270 nan 0.000 0.496 389 A N 0.650 123.437 122.820 -0.055 0.000 2.019 389 A HA 0.010 4.330 4.320 -0.001 0.000 0.219 389 A C 2.060 179.603 177.584 -0.069 0.000 1.164 389 A CA 1.902 53.924 52.037 -0.026 0.000 0.644 389 A CB -0.693 18.335 19.000 0.047 0.000 0.805 389 A HN 0.815 nan 8.150 nan 0.000 0.449 390 A N -0.196 122.538 122.820 -0.143 0.000 2.067 390 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 390 A C 1.428 178.945 177.584 -0.112 0.000 1.158 390 A CA 1.323 53.281 52.037 -0.133 0.000 0.661 390 A CB -0.277 18.605 19.000 -0.197 0.000 0.801 390 A HN 0.488 nan 8.150 nan 0.000 0.452 391 N N -0.186 118.440 118.700 -0.124 0.000 2.238 391 N HA 0.208 4.948 4.740 -0.001 0.000 0.222 391 N C -0.562 174.893 175.510 -0.092 0.000 1.133 391 N CA 0.134 53.128 53.050 -0.094 0.000 0.854 391 N CB 0.680 39.124 38.487 -0.071 0.000 1.041 391 N HN 0.263 nan 8.380 nan 0.000 0.510 392 I N 1.318 121.836 120.570 -0.086 0.000 2.493 392 I HA 0.408 4.577 4.170 -0.001 0.000 0.298 392 I C 0.117 176.186 176.117 -0.079 0.000 0.998 392 I CA -0.611 60.642 61.300 -0.078 0.000 1.137 392 I CB 1.770 39.733 38.000 -0.062 0.000 1.310 392 I HN -0.238 nan 8.210 nan 0.000 0.445 393 L N 5.280 126.448 121.223 -0.091 0.000 2.342 393 L HA 0.677 5.016 4.340 -0.001 0.000 0.271 393 L C -0.549 176.223 176.870 -0.163 0.000 1.008 393 L CA -0.991 53.777 54.840 -0.119 0.000 0.818 393 L CB 2.366 44.356 42.059 -0.116 0.000 1.296 393 L HN 0.207 nan 8.230 nan 0.000 0.427 394 V N 0.975 120.751 119.914 -0.230 0.000 2.581 394 V HA 0.776 4.895 4.120 -0.001 0.000 0.303 394 V C 0.448 176.363 176.094 -0.299 0.000 1.041 394 V CA -0.372 61.724 62.300 -0.340 0.000 0.907 394 V CB 1.547 32.980 31.823 -0.651 0.000 0.994 394 V HN 0.926 nan 8.190 nan 0.000 0.442 395 G N 1.859 110.507 108.800 -0.254 0.000 3.119 395 G HA2 0.601 4.560 3.960 -0.001 0.000 0.206 395 G HA3 0.601 4.560 3.960 -0.001 0.000 0.206 395 G C -0.769 174.043 174.900 -0.147 0.000 1.313 395 G CA -0.463 44.525 45.100 -0.187 0.000 1.010 395 G HN 0.590 nan 8.290 nan 0.000 0.578 396 E N -0.619 119.535 120.200 -0.076 0.000 2.392 396 E HA 0.210 4.559 4.350 -0.001 0.000 0.256 396 E C 0.665 177.244 176.600 -0.036 0.000 1.145 396 E CA 0.267 56.648 56.400 -0.031 0.000 0.929 396 E CB 0.394 30.094 29.700 0.001 0.000 0.998 396 E HN 0.481 nan 8.360 nan 0.000 0.442 397 N N 1.764 120.458 118.700 -0.009 0.000 2.708 397 N HA -0.254 4.486 4.740 -0.001 0.000 0.249 397 N C -0.541 174.956 175.510 -0.023 0.000 1.097 397 N CA 1.118 54.165 53.050 -0.005 0.000 0.710 397 N CB -1.298 37.187 38.487 -0.003 0.000 1.032 397 N HN 0.624 nan 8.380 nan 0.000 0.551 398 L N -3.397 117.794 121.223 -0.052 0.000 3.976 398 L HA -0.301 4.038 4.340 -0.001 0.000 0.418 398 L C -0.078 176.727 176.870 -0.108 0.000 1.177 398 L CA 0.520 55.299 54.840 -0.103 0.000 0.968 398 L CB -1.916 40.134 42.059 -0.015 0.000 1.933 398 L HN 0.113 nan 8.230 nan 0.000 0.976 399 V N -0.124 119.730 119.914 -0.100 0.000 2.540 399 V HA -0.057 4.062 4.120 -0.001 0.000 0.297 399 V C 0.827 176.850 176.094 -0.119 0.000 1.024 399 V CA 0.456 62.706 62.300 -0.083 0.000 1.105 399 V CB 0.957 32.741 31.823 -0.065 0.000 0.938 399 V HN 0.395 nan 8.190 nan 0.000 0.482 400 C N 6.376 125.628 119.300 -0.079 0.000 2.408 400 C HA 0.643 5.103 4.460 -0.001 0.000 0.321 400 C C 0.058 175.024 174.990 -0.040 0.000 1.245 400 C CA -1.202 57.767 59.018 -0.081 0.000 1.523 400 C CB 1.062 28.768 27.740 -0.056 0.000 2.178 400 C HN 0.896 nan 8.230 nan 0.000 0.488 401 K N 2.027 122.398 120.400 -0.049 0.000 2.426 401 K HA 0.620 4.940 4.320 -0.001 0.000 0.251 401 K C -1.189 175.398 176.600 -0.023 0.000 0.941 401 K CA -0.676 55.601 56.287 -0.016 0.000 0.808 401 K CB 2.022 34.513 32.500 -0.015 0.000 1.265 401 K HN 0.379 nan 8.250 nan 0.000 0.432 402 V N 1.973 121.887 119.914 0.000 0.000 2.572 402 V HA 0.331 4.450 4.120 -0.001 0.000 0.291 402 V C 0.214 176.306 176.094 -0.003 0.000 1.039 402 V CA 0.021 62.292 62.300 -0.049 0.000 1.055 402 V CB 0.684 32.471 31.823 -0.060 0.000 0.969 402 V HN 0.944 nan 8.190 nan 0.000 0.482 403 A N 3.124 125.908 122.820 -0.060 0.000 2.486 403 A HA 0.740 5.059 4.320 -0.001 0.000 0.289 403 A C -0.274 177.268 177.584 -0.069 0.000 1.176 403 A CA -0.593 51.438 52.037 -0.009 0.000 0.757 403 A CB 0.963 19.950 19.000 -0.022 0.000 1.337 403 A HN 0.809 nan 8.150 nan 0.000 0.423 404 D N -0.616 119.779 120.400 -0.008 0.000 2.812 404 D HA -0.139 4.500 4.640 -0.001 0.000 0.237 404 D C -1.007 175.141 176.300 -0.253 0.000 1.162 404 D CA 1.077 55.044 54.000 -0.055 0.000 0.740 404 D CB -1.373 39.400 40.800 -0.046 0.000 1.000 404 D HN 0.368 nan 8.370 nan 0.000 0.416 405 F N 0.578 120.332 119.950 -0.327 0.000 2.468 405 F HA 0.452 4.979 4.527 -0.001 0.000 0.356 405 F C 1.835 177.449 175.800 -0.310 0.000 1.167 405 F CA 0.876 58.547 58.000 -0.549 0.000 1.135 405 F CB 0.949 39.732 39.000 -0.362 0.000 1.197 405 F HN 0.276 nan 8.300 nan 0.000 0.569 406 G N 2.174 110.878 108.800 -0.160 0.000 3.511 406 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.218 406 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.218 406 G C -0.562 174.248 174.900 -0.150 0.000 1.001 406 G CA -0.727 44.179 45.100 -0.324 0.000 0.877 406 G HN 0.309 nan 8.290 nan 0.000 0.450 407 L N 2.325 123.465 121.223 -0.139 0.000 2.282 407 L HA 0.806 5.145 4.340 -0.001 0.000 0.288 407 L C 1.066 177.911 176.870 -0.042 0.000 1.033 407 L CA -0.204 54.580 54.840 -0.094 0.000 0.807 407 L CB 1.613 43.623 42.059 -0.082 0.000 1.209 407 L HN 0.427 nan 8.230 nan 0.000 0.423 408 A N 2.895 125.737 122.820 0.036 0.000 2.602 408 A HA 0.318 4.637 4.320 -0.001 0.000 0.257 408 A C 1.105 178.765 177.584 0.127 0.000 0.973 408 A CA 1.153 53.267 52.037 0.128 0.000 0.862 408 A CB -0.760 18.277 19.000 0.061 0.000 0.855 408 A HN 1.318 nan 8.150 nan 0.000 0.492 426 I N -1.917 118.792 120.570 0.232 0.000 2.676 426 I HA 0.023 4.192 4.170 -0.001 0.000 0.259 426 I C 1.604 177.802 176.117 0.136 0.000 1.194 426 I CA 0.914 62.294 61.300 0.134 0.000 1.473 426 I CB -0.197 37.809 38.000 0.011 0.000 1.096 426 I HN -0.014 nan 8.210 nan 0.000 0.443 427 K N 0.184 120.691 120.400 0.177 0.000 2.280 427 K HA -0.081 4.239 4.320 -0.001 0.000 0.202 427 K C 1.352 177.954 176.600 0.003 0.000 1.047 427 K CA 1.349 57.631 56.287 -0.007 0.000 0.942 427 K CB -0.161 32.181 32.500 -0.264 0.000 0.739 427 K HN 0.551 nan 8.250 nan 0.000 0.457 428 W N 0.764 122.207 121.300 0.238 0.000 3.127 428 W HA 0.124 4.783 4.660 -0.001 0.000 0.344 428 W C -0.127 176.592 176.519 0.334 0.000 1.151 428 W CA -0.120 57.404 57.345 0.299 0.000 1.765 428 W CB 0.513 30.103 29.460 0.216 0.000 1.085 428 W HN -0.197 nan 8.180 nan 0.000 0.596 429 T N 1.442 116.204 114.554 0.348 0.000 2.749 429 T HA 0.500 4.850 4.350 -0.001 0.000 0.287 429 T C 0.375 174.841 174.700 -0.390 0.000 0.970 429 T CA -0.379 61.778 62.100 0.097 0.000 0.980 429 T CB 1.927 70.849 68.868 0.090 0.000 0.924 429 T HN -0.005 nan 8.240 nan 0.000 0.456 430 A N 5.847 128.241 122.820 -0.710 0.000 2.587 430 A HA 0.223 4.543 4.320 -0.001 0.000 0.235 430 A C -0.749 176.277 177.584 -0.929 0.000 1.044 430 A CA -0.836 50.389 52.037 -1.353 0.000 0.754 430 A CB -0.091 18.527 19.000 -0.636 0.000 0.968 430 A HN 0.557 nan 8.150 nan 0.000 0.509 431 P HA -0.192 nan 4.420 nan 0.000 0.218 431 P C 1.080 178.078 177.300 -0.503 0.000 1.148 431 P CA 1.574 64.312 63.100 -0.604 0.000 0.822 431 P CB 0.057 31.468 31.700 -0.481 0.000 0.784 432 E N 0.162 120.119 120.200 -0.405 0.000 2.482 432 E HA -0.012 4.337 4.350 -0.001 0.000 0.196 432 E C 1.525 177.924 176.600 -0.334 0.000 1.047 432 E CA 0.947 57.197 56.400 -0.250 0.000 0.869 432 E CB -0.634 29.034 29.700 -0.053 0.000 0.836 432 E HN 0.182 nan 8.360 nan 0.000 0.520 433 A N 1.302 123.804 122.820 -0.531 0.000 1.942 433 A HA 0.455 4.774 4.320 -0.001 0.000 0.209 433 A C 2.397 179.591 177.584 -0.649 0.000 1.214 433 A CA 0.959 52.477 52.037 -0.866 0.000 0.686 433 A CB -0.349 17.828 19.000 -1.372 0.000 0.871 433 A HN 0.326 nan 8.150 nan 0.000 0.460 434 A N 0.034 122.571 122.820 -0.472 0.000 1.873 434 A HA 0.036 4.356 4.320 -0.001 0.000 0.215 434 A C 2.139 179.545 177.584 -0.297 0.000 1.186 434 A CA 1.479 53.346 52.037 -0.282 0.000 0.616 434 A CB -0.550 18.289 19.000 -0.269 0.000 0.823 434 A HN 0.427 nan 8.150 nan 0.000 0.442 435 L N -2.655 118.271 121.223 -0.496 0.000 2.102 435 L HA -0.051 4.289 4.340 -0.001 0.000 0.202 435 L C 1.613 178.127 176.870 -0.594 0.000 1.076 435 L CA 0.998 55.412 54.840 -0.711 0.000 0.761 435 L CB -0.259 41.068 42.059 -1.221 0.000 0.921 435 L HN 0.510 nan 8.230 nan 0.000 0.444 436 Y N -0.829 119.409 120.300 -0.103 0.000 2.557 436 Y HA 0.405 4.954 4.550 -0.001 0.000 0.247 436 Y C 1.566 177.441 175.900 -0.040 0.000 1.164 436 Y CA -0.417 57.644 58.100 -0.065 0.000 1.218 436 Y CB -0.105 38.315 38.460 -0.068 0.000 1.210 436 Y HN 0.184 nan 8.280 nan 0.000 0.529 437 G N 1.313 110.131 108.800 0.030 0.000 2.187 437 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.261 437 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.261 437 G C 0.652 175.619 174.900 0.111 0.000 1.000 437 G CA 0.162 45.341 45.100 0.130 0.000 0.718 437 G HN 0.399 nan 8.290 nan 0.000 0.519 438 R N -0.021 120.452 120.500 -0.044 0.000 3.268 438 R HA 0.422 4.762 4.340 -0.001 0.000 0.217 438 R C -0.383 175.842 176.300 -0.126 0.000 1.568 438 R CA -0.406 55.684 56.100 -0.017 0.000 1.322 438 R CB -0.479 29.823 30.300 0.004 0.000 1.280 438 R HN 0.176 nan 8.270 nan 0.000 0.667 439 F N 1.374 121.354 119.950 0.050 0.000 2.424 439 F HA 0.205 4.731 4.527 -0.001 0.000 0.356 439 F C 1.049 176.897 175.800 0.079 0.000 1.110 439 F CA 0.160 58.201 58.000 0.068 0.000 1.161 439 F CB 1.456 40.499 39.000 0.072 0.000 1.115 439 F HN 0.301 nan 8.300 nan 0.000 0.507 440 T N -0.001 114.698 114.554 0.242 0.000 2.812 440 T HA 0.322 4.671 4.350 -0.001 0.000 0.294 440 T C 0.488 175.329 174.700 0.234 0.000 1.159 440 T CA -0.733 61.483 62.100 0.192 0.000 1.008 440 T CB 1.147 70.089 68.868 0.124 0.000 1.289 440 T HN 0.347 nan 8.240 nan 0.000 0.514 441 I N 0.774 121.476 120.570 0.220 0.000 2.530 441 I HA -0.041 4.129 4.170 -0.001 0.000 0.257 441 I C 1.905 178.186 176.117 0.273 0.000 1.179 441 I CA 1.427 62.902 61.300 0.291 0.000 1.440 441 I CB -0.359 37.803 38.000 0.269 0.000 1.087 441 I HN 0.512 nan 8.210 nan 0.000 0.440 442 K N -0.127 120.377 120.400 0.174 0.000 2.243 442 K HA 0.083 4.402 4.320 -0.001 0.000 0.201 442 K C 2.167 178.879 176.600 0.187 0.000 1.051 442 K CA 1.230 57.593 56.287 0.126 0.000 0.970 442 K CB -0.445 32.103 32.500 0.080 0.000 0.755 442 K HN 0.502 nan 8.250 nan 0.000 0.465 443 S N 0.923 116.739 115.700 0.194 0.000 2.489 443 S HA -0.054 4.415 4.470 -0.001 0.000 0.228 443 S C 1.328 176.138 174.600 0.351 0.000 0.995 443 S CA 0.726 59.046 58.200 0.200 0.000 0.934 443 S CB 0.026 63.246 63.200 0.034 0.000 0.771 443 S HN 0.088 nan 8.310 nan 0.000 0.522 444 D N 1.683 122.317 120.400 0.390 0.000 2.162 444 D HA 0.058 4.698 4.640 -0.001 0.000 0.203 444 D C 2.059 178.700 176.300 0.569 0.000 0.967 444 D CA 0.576 54.874 54.000 0.497 0.000 0.840 444 D CB -0.322 40.798 40.800 0.535 0.000 0.972 444 D HN 0.283 nan 8.370 nan 0.000 0.482 445 V N 1.063 121.153 119.914 0.293 0.000 2.343 445 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 445 V C 2.217 178.445 176.094 0.224 0.000 1.051 445 V CA 1.308 63.575 62.300 -0.055 0.000 1.036 445 V CB -0.495 31.124 31.823 -0.341 0.000 0.654 445 V HN 0.397 nan 8.190 nan 0.000 0.451 446 W N 1.173 122.570 121.300 0.161 0.000 2.318 446 W HA -0.251 4.409 4.660 0.000 0.000 0.313 446 W C 2.513 179.264 176.519 0.387 0.000 1.221 446 W CA 2.381 59.897 57.345 0.285 0.000 1.266 446 W CB -0.641 28.965 29.460 0.243 0.000 1.150 446 W HN 0.330 nan 8.180 nan 0.000 0.496 447 S N 0.579 116.706 115.700 0.711 0.000 2.368 447 S HA -0.220 4.249 4.470 -0.001 0.000 0.225 447 S C 1.567 176.450 174.600 0.472 0.000 1.030 447 S CA 1.523 60.095 58.200 0.620 0.000 0.999 447 S CB -1.096 62.420 63.200 0.527 0.000 0.844 447 S HN 0.314 nan 8.310 nan 0.000 0.459 448 F N 2.633 122.765 119.950 0.304 0.000 2.091 448 F HA -0.114 4.411 4.527 -0.002 0.000 0.299 448 F C 2.301 178.162 175.800 0.102 0.000 1.103 448 F CA 1.425 59.559 58.000 0.223 0.000 1.228 448 F CB -1.005 38.176 39.000 0.302 0.000 0.984 448 F HN 0.232 nan 8.300 nan 0.000 0.477 449 G N 0.810 109.633 108.800 0.038 0.000 2.442 449 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.219 449 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.219 449 G C 1.639 176.551 174.900 0.021 0.000 1.141 449 G CA 1.101 46.038 45.100 -0.272 0.000 0.763 449 G HN 0.397 nan 8.290 nan 0.000 0.554 450 I N 0.453 121.206 120.570 0.305 0.000 2.353 450 I HA -0.011 4.158 4.170 -0.001 0.000 0.248 450 I C 2.634 178.832 176.117 0.135 0.000 1.119 450 I CA 0.562 62.001 61.300 0.232 0.000 1.417 450 I CB -0.985 37.094 38.000 0.132 0.000 1.078 450 I HN 0.173 nan 8.210 nan 0.000 0.421 451 L N 0.605 121.901 121.223 0.123 0.000 2.083 451 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 451 L C 2.639 179.432 176.870 -0.128 0.000 1.083 451 L CA 1.236 56.095 54.840 0.032 0.000 0.752 451 L CB -0.118 41.900 42.059 -0.069 0.000 0.899 451 L HN 0.180 nan 8.230 nan 0.000 0.433 452 L N -0.524 120.527 121.223 -0.286 0.000 2.043 452 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 452 L C 2.719 179.518 176.870 -0.118 0.000 1.075 452 L CA 2.080 56.752 54.840 -0.279 0.000 0.752 452 L CB -1.040 40.804 42.059 -0.359 0.000 0.891 452 L HN 0.499 nan 8.230 nan 0.000 0.432 453 T N -3.558 110.974 114.554 -0.036 0.000 2.904 453 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 453 T C 1.561 176.261 174.700 0.000 0.000 1.059 453 T CA 0.972 63.072 62.100 0.001 0.000 1.137 453 T CB -0.199 68.683 68.868 0.023 0.000 0.879 453 T HN 0.381 nan 8.240 nan 0.000 0.467 454 E N 1.111 121.330 120.200 0.031 0.000 2.077 454 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 454 E C 2.256 178.880 176.600 0.040 0.000 0.989 454 E CA 1.230 57.672 56.400 0.070 0.000 0.800 454 E CB -0.384 29.407 29.700 0.151 0.000 0.746 454 E HN 0.472 nan 8.360 nan 0.000 0.452 455 L N 0.778 122.005 121.223 0.008 0.000 1.989 455 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 455 L C 2.904 179.778 176.870 0.006 0.000 1.071 455 L CA 1.811 56.653 54.840 0.003 0.000 0.749 455 L CB -0.797 41.238 42.059 -0.040 0.000 0.890 455 L HN 0.325 nan 8.230 nan 0.000 0.431 456 T N -5.032 109.517 114.554 -0.010 0.000 3.055 456 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 456 T C 1.425 176.128 174.700 0.005 0.000 1.111 456 T CA 1.068 63.167 62.100 -0.001 0.000 1.118 456 T CB -0.481 68.380 68.868 -0.010 0.000 0.909 456 T HN 0.432 nan 8.240 nan 0.000 0.501 457 T N -0.662 113.894 114.554 0.004 0.000 3.134 457 T HA 0.268 4.617 4.350 -0.001 0.000 0.260 457 T C 0.217 174.922 174.700 0.009 0.000 1.027 457 T CA -0.720 61.381 62.100 0.002 0.000 0.913 457 T CB -0.338 68.527 68.868 -0.005 0.000 1.046 457 T HN 0.240 nan 8.240 nan 0.000 0.553 458 K N 1.392 121.802 120.400 0.016 0.000 3.451 458 K HA -0.189 4.130 4.320 -0.001 0.000 0.273 458 K C 1.078 177.695 176.600 0.029 0.000 0.944 458 K CA 0.779 57.077 56.287 0.019 0.000 0.734 458 K CB -2.615 29.882 32.500 -0.005 0.000 1.437 458 K HN 1.243 nan 8.250 nan 0.000 0.454 459 G N 0.065 108.896 108.800 0.051 0.000 2.147 459 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.244 459 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.244 459 G C 0.037 174.984 174.900 0.078 0.000 1.005 459 G CA 0.171 45.316 45.100 0.075 0.000 0.713 459 G HN 0.343 nan 8.290 nan 0.000 0.515 460 R N -0.193 120.341 120.500 0.056 0.000 2.594 460 R HA 0.396 4.735 4.340 -0.001 0.000 0.272 460 R C 0.944 177.287 176.300 0.072 0.000 1.074 460 R CA -0.582 55.547 56.100 0.049 0.000 1.105 460 R CB 0.541 30.850 30.300 0.015 0.000 1.008 460 R HN 0.189 nan 8.270 nan 0.000 0.472 461 V N 5.287 125.250 119.914 0.081 0.000 2.617 461 V HA 0.005 4.125 4.120 -0.001 0.000 0.304 461 V C -1.702 174.361 176.094 -0.053 0.000 1.040 461 V CA -0.788 61.564 62.300 0.087 0.000 1.149 461 V CB 0.195 32.082 31.823 0.107 0.000 0.914 461 V HN 0.598 nan 8.190 nan 0.000 0.487 462 P HA 0.112 nan 4.420 nan 0.000 0.267 462 P C -0.710 176.474 177.300 -0.193 0.000 1.200 462 P CA 0.113 62.978 63.100 -0.390 0.000 0.772 462 P CB -0.016 31.264 31.700 -0.700 0.000 0.855 463 Y N -0.603 119.609 120.300 -0.146 0.000 3.091 463 Y HA -0.150 4.400 4.550 -0.000 0.000 0.189 463 Y C -1.667 174.191 175.900 -0.071 0.000 1.520 463 Y CA -0.460 57.587 58.100 -0.088 0.000 1.121 463 Y CB -2.557 35.834 38.460 -0.114 0.000 1.411 463 Y HN 0.387 nan 8.280 nan 0.000 0.459 464 P HA 0.160 nan 4.420 nan 0.000 0.261 464 P C 1.183 178.496 177.300 0.022 0.000 1.183 464 P CA 1.822 64.934 63.100 0.020 0.000 0.761 464 P CB 1.057 32.759 31.700 0.003 0.000 0.785 465 G N 2.635 111.444 108.800 0.015 0.000 2.155 465 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 465 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 465 G C 0.040 174.932 174.900 -0.014 0.000 0.983 465 G CA 0.007 45.107 45.100 0.001 0.000 0.676 465 G HN 0.509 nan 8.290 nan 0.000 0.528 466 M N 0.760 120.354 119.600 -0.009 0.000 2.205 466 M HA 0.517 4.996 4.480 -0.001 0.000 0.344 466 M C 0.687 176.962 176.300 -0.042 0.000 1.085 466 M CA -0.846 54.427 55.300 -0.045 0.000 1.001 466 M CB 2.107 34.663 32.600 -0.074 0.000 1.626 466 M HN -0.093 nan 8.290 nan 0.000 0.442 467 V N 2.857 122.740 119.914 -0.053 0.000 3.237 467 V HA -0.032 4.087 4.120 -0.001 0.000 0.305 467 V C 1.335 177.387 176.094 -0.069 0.000 1.096 467 V CA -0.025 62.248 62.300 -0.044 0.000 1.130 467 V CB 0.499 32.298 31.823 -0.040 0.000 1.048 467 V HN 0.851 nan 8.190 nan 0.000 0.484 468 N N 1.428 120.100 118.700 -0.048 0.000 2.091 468 N HA -0.200 4.539 4.740 -0.001 0.000 0.193 468 N C 1.809 177.258 175.510 -0.102 0.000 1.021 468 N CA 1.837 54.849 53.050 -0.063 0.000 0.862 468 N CB -0.483 37.990 38.487 -0.023 0.000 1.018 468 N HN 0.585 nan 8.380 nan 0.000 0.429 469 R N 0.867 121.315 120.500 -0.086 0.000 2.148 469 R HA 0.022 4.361 4.340 -0.001 0.000 0.223 469 R C 1.680 177.908 176.300 -0.119 0.000 1.088 469 R CA 0.980 57.024 56.100 -0.093 0.000 0.985 469 R CB 0.110 30.370 30.300 -0.067 0.000 0.880 469 R HN 0.364 nan 8.270 nan 0.000 0.451 470 E N -0.562 119.559 120.200 -0.131 0.000 2.072 470 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 470 E C 1.825 178.288 176.600 -0.229 0.000 0.985 470 E CA 1.421 57.725 56.400 -0.162 0.000 0.801 470 E CB 0.136 29.743 29.700 -0.155 0.000 0.750 470 E HN 0.130 nan 8.360 nan 0.000 0.452 471 V N 1.391 121.130 119.914 -0.291 0.000 2.626 471 V HA -0.209 3.911 4.120 -0.001 0.000 0.252 471 V C 2.193 178.084 176.094 -0.339 0.000 1.067 471 V CA 1.177 63.199 62.300 -0.462 0.000 1.081 471 V CB -0.332 31.069 31.823 -0.704 0.000 0.686 471 V HN 0.245 nan 8.190 nan 0.000 0.468 472 L N 0.368 121.448 121.223 -0.239 0.000 2.027 472 L HA -0.136 4.203 4.340 -0.001 0.000 0.206 472 L C 2.718 179.497 176.870 -0.150 0.000 1.074 472 L CA 2.136 56.861 54.840 -0.192 0.000 0.745 472 L CB -0.906 41.057 42.059 -0.160 0.000 0.898 472 L HN 0.518 nan 8.230 nan 0.000 0.433 473 D N -1.609 118.714 120.400 -0.129 0.000 2.117 473 D HA -0.193 4.446 4.640 -0.001 0.000 0.198 473 D C 2.004 178.258 176.300 -0.077 0.000 0.982 473 D CA 0.999 54.943 54.000 -0.092 0.000 0.828 473 D CB -0.307 40.442 40.800 -0.084 0.000 0.967 473 D HN 0.310 nan 8.370 nan 0.000 0.464 474 Q N 0.022 119.756 119.800 -0.111 0.000 2.084 474 Q HA -0.067 4.273 4.340 -0.001 0.000 0.202 474 Q C 2.767 178.797 176.000 0.050 0.000 0.978 474 Q CA 1.137 56.894 55.803 -0.076 0.000 0.844 474 Q CB -0.451 28.139 28.738 -0.247 0.000 0.898 474 Q HN 0.527 nan 8.270 nan 0.000 0.426 475 V N 1.593 121.509 119.914 0.003 0.000 2.295 475 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 475 V C 2.279 178.411 176.094 0.063 0.000 1.049 475 V CA 1.648 63.991 62.300 0.072 0.000 1.024 475 V CB -0.364 31.471 31.823 0.020 0.000 0.648 475 V HN 0.276 nan 8.190 nan 0.000 0.447 476 E N 0.087 120.284 120.200 -0.006 0.000 2.204 476 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 476 E C 2.263 178.879 176.600 0.026 0.000 0.989 476 E CA 0.715 57.113 56.400 -0.003 0.000 0.824 476 E CB -0.195 29.480 29.700 -0.041 0.000 0.756 476 E HN 0.533 nan 8.360 nan 0.000 0.477 477 R N -0.698 119.819 120.500 0.030 0.000 2.323 477 R HA 0.031 4.371 4.340 -0.001 0.000 0.198 477 R C 1.187 177.534 176.300 0.078 0.000 0.988 477 R CA 0.580 56.707 56.100 0.045 0.000 1.041 477 R CB 0.184 30.503 30.300 0.031 0.000 0.926 477 R HN 0.214 nan 8.270 nan 0.000 0.476 478 G N 0.080 108.940 108.800 0.101 0.000 2.176 478 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.232 478 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.232 478 G C -0.049 174.923 174.900 0.120 0.000 0.986 478 G CA -0.144 45.020 45.100 0.107 0.000 0.643 478 G HN 0.433 nan 8.290 nan 0.000 0.522 479 Y N 2.434 122.754 120.300 0.034 0.000 2.702 479 Y HA 0.506 5.056 4.550 0.000 0.000 0.336 479 Y C 0.596 176.523 175.900 0.045 0.000 1.235 479 Y CA 0.228 58.349 58.100 0.036 0.000 1.492 479 Y CB 0.486 38.956 38.460 0.016 0.000 1.308 479 Y HN 0.222 nan 8.280 nan 0.000 0.589 480 R N 5.915 125.994 120.500 -0.701 0.000 2.651 480 R HA 0.278 4.617 4.340 -0.001 0.000 0.278 480 R C -0.928 174.905 176.300 -0.778 0.000 1.010 480 R CA -1.180 54.592 56.100 -0.547 0.000 0.896 480 R CB 1.715 31.912 30.300 -0.172 0.000 1.211 480 R HN 0.894 nan 8.270 nan 0.000 0.456 481 M N 4.302 123.526 119.600 -0.627 0.000 2.245 481 M HA 0.024 4.503 4.480 -0.001 0.000 0.335 481 M C -1.628 174.653 176.300 -0.032 0.000 1.155 481 M CA -0.211 54.876 55.300 -0.355 0.000 1.055 481 M CB 0.346 32.690 32.600 -0.427 0.000 1.670 481 M HN 0.219 nan 8.290 nan 0.000 0.447 482 P HA 0.086 nan 4.420 nan 0.000 0.279 482 P C -0.934 176.107 177.300 -0.433 0.000 1.276 482 P CA -0.733 62.275 63.100 -0.154 0.000 0.801 482 P CB 0.554 32.196 31.700 -0.096 0.000 1.127 483 C N 2.196 121.075 119.300 -0.703 0.000 2.657 483 C HA 0.239 4.698 4.460 -0.001 0.000 0.404 483 C C -1.881 172.937 174.990 -0.286 0.000 1.369 483 C CA -1.099 57.474 59.018 -0.741 0.000 1.665 483 C CB -1.789 25.651 27.740 -0.499 0.000 2.453 483 C HN 0.401 nan 8.230 nan 0.000 0.599 484 P HA 0.171 nan 4.420 nan 0.000 0.268 484 P C -2.488 174.778 177.300 -0.056 0.000 1.208 484 P CA -0.553 62.495 63.100 -0.086 0.000 0.777 484 P CB -0.185 31.487 31.700 -0.047 0.000 0.875 485 P HA -0.053 nan 4.420 nan 0.000 0.261 485 P C 0.120 177.424 177.300 0.007 0.000 1.183 485 P CA 0.806 63.898 63.100 -0.014 0.000 0.761 485 P CB -0.062 31.632 31.700 -0.011 0.000 0.785 486 E N -1.371 118.840 120.200 0.019 0.000 3.916 486 E HA -0.254 4.095 4.350 -0.001 0.000 0.331 486 E C 0.109 176.757 176.600 0.080 0.000 0.729 486 E CA 0.427 56.858 56.400 0.051 0.000 1.222 486 E CB -1.755 27.981 29.700 0.060 0.000 1.633 486 E HN 0.534 nan 8.360 nan 0.000 0.437 487 C N 2.284 121.615 119.300 0.051 0.000 2.566 487 C HA 0.312 4.771 4.460 -0.001 0.000 0.393 487 C C -1.923 173.121 174.990 0.090 0.000 1.309 487 C CA -1.656 57.401 59.018 0.066 0.000 1.801 487 C CB -0.320 27.434 27.740 0.024 0.000 2.493 487 C HN 0.037 nan 8.230 nan 0.000 0.575 488 P HA 0.044 nan 4.420 nan 0.000 0.265 488 P C 0.715 178.101 177.300 0.144 0.000 1.187 488 P CA 0.451 63.649 63.100 0.163 0.000 0.766 488 P CB 0.388 32.238 31.700 0.250 0.000 0.820 489 E N 2.104 122.375 120.200 0.118 0.000 2.085 489 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 489 E C 1.628 178.310 176.600 0.137 0.000 0.994 489 E CA 1.904 58.376 56.400 0.120 0.000 0.801 489 E CB -0.125 29.627 29.700 0.086 0.000 0.743 489 E HN 0.538 nan 8.360 nan 0.000 0.453 490 S N 0.304 116.095 115.700 0.151 0.000 2.399 490 S HA -0.184 4.286 4.470 -0.001 0.000 0.231 490 S C 1.992 176.758 174.600 0.275 0.000 1.022 490 S CA 1.046 59.367 58.200 0.202 0.000 0.983 490 S CB -0.286 63.035 63.200 0.200 0.000 0.803 490 S HN 0.295 nan 8.310 nan 0.000 0.480 491 L N 1.644 123.025 121.223 0.263 0.000 2.095 491 L HA 0.073 4.413 4.340 -0.001 0.000 0.204 491 L C 2.534 179.408 176.870 0.007 0.000 1.080 491 L CA 1.982 56.904 54.840 0.137 0.000 0.759 491 L CB -1.140 40.932 42.059 0.022 0.000 0.914 491 L HN 0.526 nan 8.230 nan 0.000 0.439 492 H N -0.940 118.093 119.070 -0.063 0.000 2.387 492 H HA -0.163 4.392 4.556 -0.001 0.000 0.299 492 H C 1.400 176.614 175.328 -0.189 0.000 1.090 492 H CA 1.653 57.621 56.048 -0.134 0.000 1.332 492 H CB 0.296 30.021 29.762 -0.062 0.000 1.386 492 H HN 0.361 nan 8.280 nan 0.000 0.516 493 D N 0.717 121.017 120.400 -0.167 0.000 2.149 493 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 493 D C 2.314 178.406 176.300 -0.348 0.000 0.990 493 D CA 0.522 54.379 54.000 -0.239 0.000 0.839 493 D CB -0.305 40.444 40.800 -0.086 0.000 0.948 493 D HN 0.320 nan 8.370 nan 0.000 0.460 494 L N -0.009 121.014 121.223 -0.333 0.000 2.141 494 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 494 L C 2.164 178.696 176.870 -0.565 0.000 1.094 494 L CA 1.150 55.730 54.840 -0.434 0.000 0.763 494 L CB -0.187 41.607 42.059 -0.441 0.000 0.908 494 L HN -0.006 nan 8.230 nan 0.000 0.437 495 M N -2.170 116.991 119.600 -0.732 0.000 2.086 495 M HA -0.268 4.211 4.480 -0.001 0.000 0.261 495 M C 2.434 177.763 176.300 -1.619 0.000 1.067 495 M CA 1.842 56.350 55.300 -1.320 0.000 1.116 495 M CB -0.934 30.815 32.600 -1.418 0.000 1.348 495 M HN 0.327 nan 8.290 nan 0.000 0.407 496 C N 0.722 119.388 119.300 -1.056 0.000 2.401 496 C HA -0.194 4.266 4.460 -0.001 0.000 0.276 496 C C 2.778 177.531 174.990 -0.395 0.000 1.233 496 C CA 1.134 59.816 59.018 -0.559 0.000 1.753 496 C CB -1.247 26.243 27.740 -0.417 0.000 2.029 496 C HN 0.576 nan 8.230 nan 0.000 0.478 497 Q N -0.781 118.773 119.800 -0.410 0.000 2.061 497 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 497 Q C 2.326 178.136 176.000 -0.317 0.000 0.984 497 Q CA 1.980 57.591 55.803 -0.320 0.000 0.846 497 Q CB -0.456 28.081 28.738 -0.334 0.000 0.902 497 Q HN 0.723 nan 8.270 nan 0.000 0.421 498 C N -0.414 118.607 119.300 -0.464 0.000 2.419 498 C HA -0.110 4.349 4.460 -0.001 0.000 0.281 498 C C 1.380 176.181 174.990 -0.316 0.000 1.336 498 C CA 0.054 58.830 59.018 -0.404 0.000 1.770 498 C CB -0.862 26.567 27.740 -0.518 0.000 1.929 498 C HN 0.604 nan 8.230 nan 0.000 0.509 499 W N 1.246 122.286 121.300 -0.433 0.000 3.305 499 W HA 0.337 4.998 4.660 0.001 0.000 0.392 499 W C 0.777 177.202 176.519 -0.157 0.000 1.121 499 W CA -0.969 55.967 57.345 -0.682 0.000 1.909 499 W CB -1.109 27.791 29.460 -0.933 0.000 1.065 499 W HN 0.314 nan 8.180 nan 0.000 0.714 500 R N 1.209 121.784 120.500 0.126 0.000 2.623 500 R HA -0.001 4.338 4.340 -0.001 0.000 0.271 500 R C 1.775 178.233 176.300 0.263 0.000 1.043 500 R CA 0.140 56.324 56.100 0.140 0.000 1.083 500 R CB 0.954 31.279 30.300 0.043 0.000 0.974 500 R HN -0.034 nan 8.270 nan 0.000 0.436 501 K N 1.319 121.843 120.400 0.207 0.000 2.074 501 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 501 K C -0.150 176.527 176.600 0.127 0.000 1.048 501 K CA 1.368 57.762 56.287 0.179 0.000 0.926 501 K CB 0.135 32.703 32.500 0.114 0.000 0.713 501 K HN 0.532 nan 8.250 nan 0.000 0.444 502 D N 0.563 121.019 120.400 0.093 0.000 2.352 502 D HA 0.068 4.708 4.640 -0.001 0.000 0.245 502 D C -1.896 174.441 176.300 0.062 0.000 1.224 502 D CA -1.751 52.285 54.000 0.059 0.000 0.879 502 D CB 1.616 42.435 40.800 0.031 0.000 1.057 502 D HN 0.026 nan 8.370 nan 0.000 0.491 503 P HA -0.198 nan 4.420 nan 0.000 0.215 503 P C 1.332 178.650 177.300 0.031 0.000 1.157 503 P CA 1.193 64.331 63.100 0.063 0.000 0.874 503 P CB 0.263 31.993 31.700 0.050 0.000 0.790 504 E N -0.269 119.941 120.200 0.016 0.000 2.333 504 E HA -0.202 4.147 4.350 -0.001 0.000 0.198 504 E C 1.304 177.888 176.600 -0.026 0.000 1.007 504 E CA 1.191 57.589 56.400 -0.004 0.000 0.845 504 E CB -0.858 28.840 29.700 -0.003 0.000 0.766 504 E HN 0.316 nan 8.360 nan 0.000 0.507 505 E N 1.050 121.235 120.200 -0.024 0.000 2.318 505 E HA 0.074 4.423 4.350 -0.001 0.000 0.193 505 E C 0.482 177.026 176.600 -0.094 0.000 0.998 505 E CA 0.078 56.446 56.400 -0.054 0.000 0.859 505 E CB 0.004 29.682 29.700 -0.036 0.000 0.812 505 E HN 0.281 nan 8.360 nan 0.000 0.492 506 R N 2.191 122.648 120.500 -0.073 0.000 2.698 506 R HA 0.046 4.385 4.340 -0.001 0.000 0.266 506 R C -2.045 174.140 176.300 -0.192 0.000 1.026 506 R CA -0.915 55.111 56.100 -0.123 0.000 1.102 506 R CB -0.351 29.914 30.300 -0.058 0.000 0.978 506 R HN 0.009 nan 8.270 nan 0.000 0.436 507 P HA -0.013 nan 4.420 nan 0.000 0.272 507 P C -0.201 176.950 177.300 -0.248 0.000 1.240 507 P CA -0.336 62.568 63.100 -0.328 0.000 0.791 507 P CB 0.442 31.881 31.700 -0.434 0.000 0.978 508 T N -2.212 112.257 114.554 -0.142 0.000 2.726 508 T HA 0.187 4.536 4.350 -0.001 0.000 0.294 508 T C 0.869 175.497 174.700 -0.120 0.000 1.013 508 T CA 0.006 62.056 62.100 -0.082 0.000 0.996 508 T CB -0.131 68.758 68.868 0.035 0.000 1.016 508 T HN 0.115 nan 8.240 nan 0.000 0.529 509 F N -0.231 119.696 119.950 -0.039 0.000 2.569 509 F HA 0.220 4.746 4.527 -0.001 0.000 0.295 509 F C 2.555 178.318 175.800 -0.062 0.000 1.115 509 F CA 0.398 58.325 58.000 -0.122 0.000 1.450 509 F CB -0.374 38.540 39.000 -0.143 0.000 1.107 509 F HN 0.815 nan 8.300 nan 0.000 0.563 510 E N -0.483 119.818 120.200 0.167 0.000 2.077 510 E HA -0.299 4.051 4.350 -0.001 0.000 0.193 510 E C 2.126 178.792 176.600 0.111 0.000 0.989 510 E CA 1.432 57.905 56.400 0.121 0.000 0.800 510 E CB -0.332 29.436 29.700 0.113 0.000 0.746 510 E HN 0.529 nan 8.360 nan 0.000 0.452 511 Y N 0.763 121.069 120.300 0.009 0.000 2.200 511 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 511 Y C 1.937 177.852 175.900 0.025 0.000 1.137 511 Y CA 1.493 59.596 58.100 0.006 0.000 1.163 511 Y CB -0.038 38.395 38.460 -0.045 0.000 0.988 511 Y HN 0.018 nan 8.280 nan 0.000 0.518 512 L N 0.183 121.470 121.223 0.106 0.000 2.046 512 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 512 L C 2.700 179.613 176.870 0.071 0.000 1.077 512 L CA 1.847 56.714 54.840 0.045 0.000 0.747 512 L CB -0.728 41.252 42.059 -0.131 0.000 0.896 512 L HN 0.317 nan 8.230 nan 0.000 0.432 513 Q N 0.115 119.942 119.800 0.045 0.000 2.030 513 Q HA -0.271 4.069 4.340 -0.001 0.000 0.204 513 Q C 2.304 178.332 176.000 0.048 0.000 0.986 513 Q CA 2.118 57.958 55.803 0.062 0.000 0.843 513 Q CB -0.146 28.629 28.738 0.061 0.000 0.904 513 Q HN 0.511 nan 8.270 nan 0.000 0.420 514 A N 0.264 123.086 122.820 0.002 0.000 1.883 514 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 514 A C 1.894 179.449 177.584 -0.049 0.000 1.186 514 A CA 1.472 53.488 52.037 -0.036 0.000 0.624 514 A CB -1.095 17.859 19.000 -0.077 0.000 0.822 514 A HN 0.643 nan 8.150 nan 0.000 0.444 515 F N 0.296 120.088 119.950 -0.263 0.000 2.171 515 F HA -0.124 4.403 4.527 0.001 0.000 0.300 515 F C 1.815 177.596 175.800 -0.031 0.000 1.090 515 F CA 1.821 59.694 58.000 -0.213 0.000 1.293 515 F CB -0.102 38.706 39.000 -0.320 0.000 1.013 515 F HN 0.143 nan 8.300 nan 0.000 0.486 516 L N -0.346 120.964 121.223 0.145 0.000 2.127 516 L HA -0.064 4.275 4.340 -0.001 0.000 0.203 516 L C 2.279 179.171 176.870 0.036 0.000 1.080 516 L CA 0.965 55.853 54.840 0.080 0.000 0.768 516 L CB -0.741 41.411 42.059 0.155 0.000 0.924 516 L HN 0.032 nan 8.230 nan 0.000 0.444 517 E N 0.373 120.599 120.200 0.044 0.000 2.130 517 E HA -0.239 4.111 4.350 -0.001 0.000 0.196 517 E C 1.010 177.624 176.600 0.024 0.000 0.998 517 E CA 1.473 57.899 56.400 0.043 0.000 0.806 517 E CB -0.030 29.692 29.700 0.038 0.000 0.738 517 E HN 0.430 nan 8.360 nan 0.000 0.459 518 D N -0.963 119.412 120.400 -0.041 0.000 2.339 518 D HA -0.034 4.605 4.640 -0.001 0.000 0.217 518 D C 1.061 177.267 176.300 -0.156 0.000 1.050 518 D CA 0.002 53.953 54.000 -0.081 0.000 0.856 518 D CB -0.087 40.642 40.800 -0.119 0.000 0.922 518 D HN 0.155 nan 8.370 nan 0.000 0.518 519 Y N 0.516 120.592 120.300 -0.373 0.000 2.096 519 Y HA -0.316 4.236 4.550 0.005 0.000 0.278 519 Y C 1.399 176.946 175.900 -0.589 0.000 1.192 519 Y CA 1.701 59.410 58.100 -0.652 0.000 1.143 519 Y CB -0.324 37.651 38.460 -0.808 0.000 0.963 519 Y HN -0.061 nan 8.280 nan 0.000 0.505 520 F N -1.519 118.369 119.950 -0.104 0.000 2.780 520 F HA -0.006 4.519 4.527 -0.003 0.000 0.299 520 F C 2.090 177.819 175.800 -0.118 0.000 1.146 520 F CA 1.153 59.082 58.000 -0.118 0.000 1.428 520 F CB -0.343 38.646 39.000 -0.018 0.000 1.115 520 F HN -0.055 nan 8.300 nan 0.000 0.583 521 T N -2.001 112.542 114.554 -0.019 0.000 3.053 521 T HA -0.037 4.312 4.350 -0.001 0.000 0.236 521 T C 2.136 176.767 174.700 -0.114 0.000 0.996 521 T CA 1.091 63.168 62.100 -0.039 0.000 1.185 521 T CB -0.251 68.605 68.868 -0.020 0.000 0.892 521 T HN -0.001 nan 8.240 nan 0.000 0.432 522 S N 1.196 116.791 115.700 -0.176 0.000 2.406 522 S HA -0.034 4.436 4.470 -0.001 0.000 0.228 522 S C 1.944 176.388 174.600 -0.260 0.000 1.020 522 S CA 1.280 59.363 58.200 -0.195 0.000 0.965 522 S CB -0.220 62.857 63.200 -0.205 0.000 0.798 522 S HN 0.503 nan 8.310 nan 0.000 0.488 523 T N 0.021 114.312 114.554 -0.438 0.000 3.125 523 T HA 0.191 4.541 4.350 -0.001 0.000 0.252 523 T C 0.329 174.701 174.700 -0.547 0.000 0.981 523 T CA 0.060 61.831 62.100 -0.548 0.000 1.069 523 T CB 0.261 68.576 68.868 -0.923 0.000 1.091 523 T HN 0.033 nan 8.240 nan 0.000 0.460 524 E N 1.808 121.579 120.200 -0.714 0.000 3.588 524 E HA 0.227 4.576 4.350 -0.001 0.000 0.213 524 E C -2.045 174.520 176.600 -0.059 0.000 1.168 524 E CA -1.731 54.447 56.400 -0.371 0.000 1.254 524 E CB 1.133 30.588 29.700 -0.408 0.000 1.302 524 E HN 0.313 nan 8.360 nan 0.000 0.429 525 P HA -0.122 nan 4.420 nan 0.000 0.222 525 P C 0.534 177.885 177.300 0.084 0.000 1.147 525 P CA 0.951 64.072 63.100 0.033 0.000 0.790 525 P CB 0.514 32.206 31.700 -0.013 0.000 0.780 526 Q N -1.580 118.267 119.800 0.078 0.000 2.189 526 Q HA 0.123 4.462 4.340 -0.001 0.000 0.221 526 Q C -0.044 176.014 176.000 0.097 0.000 0.848 526 Q CA -0.617 55.227 55.803 0.068 0.000 1.007 526 Q CB -0.554 28.200 28.738 0.027 0.000 1.116 526 Q HN 0.239 nan 8.270 nan 0.000 0.481 527 Y N 1.829 122.188 120.300 0.099 0.000 2.805 527 Y HA -0.017 4.531 4.550 -0.003 0.000 0.331 527 Y C -0.393 175.559 175.900 0.087 0.000 1.241 527 Y CA 0.387 58.578 58.100 0.152 0.000 1.546 527 Y CB 0.477 39.151 38.460 0.357 0.000 1.248 527 Y HN 0.033 nan 8.280 nan 0.000 0.559 528 Q N 7.856 127.193 119.800 -0.771 0.000 2.356 528 Q HA 0.415 4.755 4.340 -0.001 0.000 0.270 528 Q C -2.455 173.003 176.000 -0.903 0.000 1.058 528 Q CA -2.440 52.951 55.803 -0.688 0.000 0.802 528 Q CB 1.601 30.169 28.738 -0.283 0.000 1.303 528 Q HN 0.582 nan 8.270 nan 0.000 0.444 529 P HA 0.262 nan 4.420 nan 0.000 0.268 529 P C -0.229 176.999 177.300 -0.119 0.000 1.208 529 P CA 0.028 62.998 63.100 -0.217 0.000 0.777 529 P CB 0.719 32.399 31.700 -0.033 0.000 0.875 530 G N 0.566 109.357 108.800 -0.014 0.000 3.176 530 G HA2 0.204 4.163 3.960 -0.001 0.000 0.272 530 G HA3 0.204 4.163 3.960 -0.001 0.000 0.272 530 G C 0.430 175.339 174.900 0.015 0.000 1.349 530 G CA -0.344 44.753 45.100 -0.006 0.000 0.953 530 G HN 0.310 nan 8.290 nan 0.000 0.559 531 E N 0.125 120.330 120.200 0.009 0.000 2.058 531 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 531 E C 1.663 178.268 176.600 0.009 0.000 0.997 531 E CA 1.313 57.716 56.400 0.005 0.000 0.801 531 E CB 0.083 29.781 29.700 -0.003 0.000 0.746 531 E HN 0.489 nan 8.360 nan 0.000 0.450 532 N N -0.914 117.798 118.700 0.021 0.000 2.382 532 N HA 0.140 4.879 4.740 -0.001 0.000 0.200 532 N C 0.765 176.307 175.510 0.052 0.000 1.122 532 N CA 0.120 53.182 53.050 0.020 0.000 0.870 532 N CB 1.412 39.903 38.487 0.008 0.000 1.176 532 N HN 0.017 nan 8.380 nan 0.000 0.474 533 L N 0.000 121.276 121.223 0.088 0.000 2.949 533 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 533 L CA 0.000 54.931 54.840 0.151 0.000 0.813 533 L CB 0.000 42.146 42.059 0.146 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502