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 3mql_1_A DATA FIRST_RESID 305 DATA SEQUENCE YGDcVTDSGV VYSVGMQWLK TQGNKQMLcT cLGNGVScQE TAVTQTYGGN DATA SEQUENCE SNGEPcVLPF TYNGRTFYSc TTEGRQDGHL WcSTTSNYEQ DQKYSFcTDH DATA SEQUENCE TVLVQTRGGN SNGALcHFPF LYNNHNYTDc TSEGRRDNMK WcGTTQNYDA DATA SEQUENCE DQKFGFcPMA AHEEIcTTNE GVMYRIGDQW DKQHDMGHMM RcTcVGNGRG DATA SEQUENCE EWTcIAYSQ 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 305 Y HA 0.000 nan 4.550 nan 0.000 0.201 305 Y C 0.000 175.910 175.900 0.016 0.000 1.272 305 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 305 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 306 G N 1.295 110.167 108.800 0.120 0.000 2.345 306 G HA2 0.215 4.177 3.960 0.002 0.000 0.285 306 G HA3 0.215 4.177 3.960 0.002 0.000 0.285 306 G C -1.904 173.030 174.900 0.058 0.000 1.297 306 G CA -1.123 44.027 45.100 0.083 0.000 0.875 306 G HN 0.270 nan 8.290 nan 0.000 0.506 307 D N -0.452 119.975 120.400 0.044 0.000 2.400 307 D HA 0.376 5.017 4.640 0.002 0.000 0.238 307 D C 0.733 177.057 176.300 0.041 0.000 1.157 307 D CA 0.366 54.392 54.000 0.044 0.000 0.889 307 D CB 0.716 41.525 40.800 0.016 0.000 1.199 307 D HN 0.530 nan 8.370 nan 0.000 0.436 308 c N 0.884 119.527 118.600 0.071 0.000 2.534 308 c HA 0.471 5.043 4.570 0.002 0.000 0.385 308 c C 0.416 174.511 174.090 0.008 0.000 1.264 308 c CA -0.696 55.681 56.329 0.080 0.000 2.342 308 c CB 0.716 43.343 42.510 0.196 0.000 2.564 308 c HN 0.236 nan 8.230 nan 0.000 0.603 309 V N 2.886 122.802 119.914 0.003 0.000 2.447 309 V HA 0.322 4.443 4.120 0.002 0.000 0.292 309 V C 0.559 176.643 176.094 -0.016 0.000 1.021 309 V CA -0.323 61.949 62.300 -0.047 0.000 0.850 309 V CB 1.618 33.411 31.823 -0.049 0.000 1.005 309 V HN 1.108 nan 8.190 nan 0.000 0.426 310 T N 0.273 114.803 114.554 -0.039 0.000 2.724 310 T HA 0.031 4.382 4.350 0.002 0.000 0.324 310 T C 0.914 175.619 174.700 0.007 0.000 1.071 310 T CA -0.078 62.033 62.100 0.018 0.000 1.061 310 T CB 0.647 69.515 68.868 0.001 0.000 0.990 310 T HN 0.539 nan 8.240 nan 0.000 0.543 311 D N 0.626 121.046 120.400 0.034 0.000 2.149 311 D HA -0.094 4.548 4.640 0.002 0.000 0.198 311 D C 2.408 178.707 176.300 -0.001 0.000 0.990 311 D CA 1.838 55.850 54.000 0.019 0.000 0.839 311 D CB -0.581 40.238 40.800 0.032 0.000 0.948 311 D HN 0.754 nan 8.370 nan 0.000 0.460 312 S N -1.158 114.539 115.700 -0.005 0.000 2.547 312 S HA 0.123 4.594 4.470 0.002 0.000 0.235 312 S C 1.828 176.398 174.600 -0.050 0.000 0.980 312 S CA 0.849 59.036 58.200 -0.022 0.000 0.941 312 S CB 0.119 63.308 63.200 -0.019 0.000 0.763 312 S HN 0.370 nan 8.310 nan 0.000 0.532 313 G N 0.288 109.050 108.800 -0.063 0.000 2.194 313 G HA2 -0.256 3.706 3.960 0.002 0.000 0.236 313 G HA3 -0.256 3.706 3.960 0.002 0.000 0.236 313 G C 0.113 174.927 174.900 -0.142 0.000 0.987 313 G CA -0.116 44.934 45.100 -0.085 0.000 0.635 313 G HN 0.639 nan 8.290 nan 0.000 0.520 314 V N 0.470 120.272 119.914 -0.187 0.000 2.999 314 V HA 0.424 4.545 4.120 0.002 0.000 0.307 314 V C 0.953 176.782 176.094 -0.441 0.000 1.084 314 V CA 0.003 62.099 62.300 -0.339 0.000 1.155 314 V CB 1.698 33.277 31.823 -0.408 0.000 0.975 314 V HN 0.367 nan 8.190 nan 0.000 0.490 315 V N 3.802 123.357 119.914 -0.598 0.000 2.483 315 V HA 0.464 4.586 4.120 0.002 0.000 0.297 315 V C -1.121 174.556 176.094 -0.694 0.000 1.027 315 V CA -0.584 61.422 62.300 -0.491 0.000 0.855 315 V CB 1.450 33.102 31.823 -0.284 0.000 0.995 315 V HN 0.721 nan 8.190 nan 0.000 0.424 316 Y N 1.654 121.781 120.300 -0.288 0.000 2.393 316 Y HA 0.527 5.078 4.550 0.002 0.000 0.341 316 Y C 0.886 176.733 175.900 -0.089 0.000 0.988 316 Y CA -0.487 57.466 58.100 -0.245 0.000 1.078 316 Y CB 2.099 40.283 38.460 -0.460 0.000 1.203 316 Y HN 0.576 nan 8.280 nan 0.000 0.453 317 S N 1.003 116.769 115.700 0.110 0.000 2.589 317 S HA 0.193 4.664 4.470 0.002 0.000 0.265 317 S C -0.185 174.489 174.600 0.124 0.000 1.342 317 S CA -0.793 57.456 58.200 0.082 0.000 1.005 317 S CB 0.580 63.811 63.200 0.051 0.000 0.909 317 S HN 0.393 nan 8.310 nan 0.000 0.555 318 V N 2.145 122.113 119.914 0.090 0.000 2.557 318 V HA 0.350 4.471 4.120 0.002 0.000 0.301 318 V C 1.461 177.602 176.094 0.079 0.000 1.026 318 V CA 1.549 63.904 62.300 0.092 0.000 1.137 318 V CB -0.134 31.731 31.823 0.070 0.000 0.917 318 V HN 1.259 nan 8.190 nan 0.000 0.484 319 G N 4.093 112.946 108.800 0.089 0.000 2.195 319 G HA2 -0.237 3.724 3.960 0.002 0.000 0.246 319 G HA3 -0.237 3.724 3.960 0.002 0.000 0.246 319 G C 0.180 175.126 174.900 0.078 0.000 0.984 319 G CA 0.165 45.299 45.100 0.058 0.000 0.633 319 G HN 0.525 nan 8.290 nan 0.000 0.525 320 M N 0.380 120.064 119.600 0.140 0.000 2.228 320 M HA 0.481 4.962 4.480 0.002 0.000 0.326 320 M C 0.600 177.011 176.300 0.186 0.000 1.122 320 M CA 0.470 55.880 55.300 0.183 0.000 1.161 320 M CB 0.839 33.596 32.600 0.262 0.000 1.437 320 M HN 0.255 nan 8.290 nan 0.000 0.465 321 Q N 0.914 120.794 119.800 0.134 0.000 2.397 321 Q HA 0.573 4.915 4.340 0.002 0.000 0.275 321 Q C -1.721 174.305 176.000 0.043 0.000 1.090 321 Q CA -0.668 55.102 55.803 -0.056 0.000 0.809 321 Q CB 2.771 31.441 28.738 -0.114 0.000 1.362 321 Q HN 0.759 nan 8.270 nan 0.000 0.431 322 W N 0.808 121.922 121.300 -0.311 0.000 3.018 322 W HA 0.731 5.392 4.660 0.002 0.000 0.352 322 W C -2.094 174.321 176.519 -0.173 0.000 1.230 322 W CA -1.057 56.119 57.345 -0.282 0.000 1.162 322 W CB 0.695 29.838 29.460 -0.528 0.000 1.483 322 W HN 0.371 nan 8.180 nan 0.000 0.584 323 L N 2.556 123.819 121.223 0.068 0.000 2.307 323 L HA 0.556 4.898 4.340 0.002 0.000 0.284 323 L C 0.008 176.942 176.870 0.107 0.000 1.023 323 L CA -0.976 53.858 54.840 -0.009 0.000 0.810 323 L CB 1.552 43.625 42.059 0.024 0.000 1.231 323 L HN 0.547 nan 8.230 nan 0.000 0.423 324 K N 1.315 121.730 120.400 0.024 0.000 2.328 324 K HA 0.611 4.932 4.320 0.002 0.000 0.246 324 K C -0.890 175.732 176.600 0.037 0.000 0.955 324 K CA -0.545 55.795 56.287 0.088 0.000 0.817 324 K CB 2.149 34.710 32.500 0.102 0.000 1.208 324 K HN 0.641 nan 8.250 nan 0.000 0.432 325 T N 0.706 115.290 114.554 0.049 0.000 2.788 325 T HA 0.306 4.657 4.350 0.002 0.000 0.296 325 T C -0.511 174.204 174.700 0.026 0.000 1.009 325 T CA -0.931 61.187 62.100 0.030 0.000 0.949 325 T CB 1.125 70.012 68.868 0.033 0.000 0.946 325 T HN 0.352 nan 8.240 nan 0.000 0.453 326 Q N 2.672 122.481 119.800 0.014 0.000 2.372 326 Q HA 0.483 4.824 4.340 0.002 0.000 0.259 326 Q C 1.168 177.173 176.000 0.010 0.000 0.993 326 Q CA 0.086 55.897 55.803 0.013 0.000 0.854 326 Q CB 1.427 30.169 28.738 0.006 0.000 1.231 326 Q HN 1.165 nan 8.270 nan 0.000 0.462 327 G N 4.378 113.185 108.800 0.012 0.000 2.622 327 G HA2 -0.377 3.584 3.960 0.002 0.000 0.307 327 G HA3 -0.377 3.584 3.960 0.002 0.000 0.307 327 G C 0.569 175.476 174.900 0.011 0.000 1.226 327 G CA 0.312 45.418 45.100 0.010 0.000 0.997 327 G HN 0.632 nan 8.290 nan 0.000 0.551 328 N N 2.069 120.774 118.700 0.008 0.000 2.322 328 N HA 0.157 4.899 4.740 0.002 0.000 0.194 328 N C 0.312 175.827 175.510 0.007 0.000 1.126 328 N CA 0.768 53.823 53.050 0.009 0.000 0.845 328 N CB 0.299 38.791 38.487 0.008 0.000 0.976 328 N HN 0.568 nan 8.380 nan 0.000 0.475 329 K N 0.181 120.584 120.400 0.005 0.000 2.259 329 K HA 0.294 4.615 4.320 0.002 0.000 0.249 329 K C -0.292 176.307 176.600 -0.001 0.000 0.942 329 K CA -0.617 55.670 56.287 0.000 0.000 0.816 329 K CB 2.246 34.743 32.500 -0.004 0.000 1.155 329 K HN -0.095 nan 8.250 nan 0.000 0.428 330 Q N 3.021 122.818 119.800 -0.005 0.000 2.278 330 Q HA 0.294 4.636 4.340 0.002 0.000 0.257 330 Q C -0.982 174.999 176.000 -0.032 0.000 0.928 330 Q CA -0.665 55.131 55.803 -0.011 0.000 0.932 330 Q CB 0.858 29.593 28.738 -0.004 0.000 1.221 330 Q HN 0.396 nan 8.270 nan 0.000 0.434 331 M N 3.514 123.085 119.600 -0.049 0.000 2.472 331 M HA 0.351 4.833 4.480 0.002 0.000 0.331 331 M C -0.930 175.282 176.300 -0.148 0.000 1.170 331 M CA -1.081 54.166 55.300 -0.089 0.000 1.009 331 M CB 1.147 33.694 32.600 -0.089 0.000 1.672 331 M HN 0.554 nan 8.290 nan 0.000 0.453 332 L N 2.836 123.948 121.223 -0.185 0.000 2.276 332 L HA 0.457 4.798 4.340 0.002 0.000 0.286 332 L C -1.284 175.336 176.870 -0.417 0.000 1.024 332 L CA -0.123 54.557 54.840 -0.267 0.000 0.826 332 L CB 0.676 42.624 42.059 -0.185 0.000 1.211 332 L HN 0.762 nan 8.230 nan 0.000 0.422 333 c N 3.136 121.284 118.600 -0.754 0.000 2.319 333 c HA 0.766 5.337 4.570 0.002 0.000 0.335 333 c C 0.429 173.748 174.090 -1.284 0.000 1.274 333 c CA -0.391 55.282 56.329 -1.095 0.000 1.806 333 c CB 0.868 42.437 42.510 -1.570 0.000 2.329 333 c HN 0.872 nan 8.230 nan 0.000 0.524 334 T N 1.636 115.739 114.554 -0.751 0.000 2.856 334 T HA 0.289 4.640 4.350 0.002 0.000 0.283 334 T C -0.386 174.206 174.700 -0.181 0.000 1.008 334 T CA -0.360 61.487 62.100 -0.422 0.000 0.997 334 T CB 1.195 69.943 68.868 -0.199 0.000 0.992 334 T HN 0.803 nan 8.240 nan 0.000 0.454 335 c N 4.925 123.578 118.600 0.088 0.000 2.349 335 c HA 0.412 4.983 4.570 0.002 0.000 0.348 335 c C 1.692 175.841 174.090 0.099 0.000 1.223 335 c CA -0.620 55.839 56.329 0.215 0.000 1.746 335 c CB -2.140 40.565 42.510 0.324 0.000 2.360 335 c HN 0.954 nan 8.230 nan 0.000 0.533 336 L N 5.257 126.518 121.223 0.064 0.000 2.341 336 L HA 0.238 4.580 4.340 0.002 0.000 0.214 336 L C 2.282 179.179 176.870 0.044 0.000 1.115 336 L CA 0.983 55.845 54.840 0.036 0.000 0.820 336 L CB -0.640 41.424 42.059 0.008 0.000 0.944 336 L HN 1.011 nan 8.230 nan 0.000 0.452 337 G N 0.639 109.469 108.800 0.050 0.000 2.234 337 G HA2 -0.370 3.592 3.960 0.002 0.000 0.260 337 G HA3 -0.370 3.592 3.960 0.002 0.000 0.260 337 G C 0.795 175.678 174.900 -0.028 0.000 0.987 337 G CA 0.742 45.872 45.100 0.050 0.000 0.625 337 G HN 0.421 nan 8.290 nan 0.000 0.532 338 N N 0.360 119.011 118.700 -0.082 0.000 2.197 338 N HA 0.462 5.204 4.740 0.002 0.000 0.201 338 N C 1.063 176.472 175.510 -0.167 0.000 1.148 338 N CA 1.845 54.747 53.050 -0.247 0.000 0.883 338 N CB 0.671 39.055 38.487 -0.172 0.000 1.012 338 N HN 1.435 nan 8.380 nan 0.000 0.507 339 G N -1.010 107.751 108.800 -0.066 0.000 2.398 339 G HA2 0.248 4.210 3.960 0.002 0.000 0.251 339 G HA3 0.248 4.210 3.960 0.002 0.000 0.251 339 G C -1.963 172.956 174.900 0.031 0.000 1.277 339 G CA -0.160 44.926 45.100 -0.022 0.000 0.927 339 G HN 0.008 nan 8.290 nan 0.000 0.477 340 V N -0.312 119.622 119.914 0.034 0.000 3.040 340 V HA 0.880 5.001 4.120 0.002 0.000 0.312 340 V C -0.294 175.788 176.094 -0.020 0.000 1.115 340 V CA -0.277 62.048 62.300 0.042 0.000 0.998 340 V CB 1.883 33.779 31.823 0.121 0.000 1.042 340 V HN 1.387 nan 8.190 nan 0.000 0.433 341 S N 0.902 116.554 115.700 -0.080 0.000 2.668 341 S HA 0.571 5.042 4.470 0.002 0.000 0.277 341 S C -1.143 173.356 174.600 -0.167 0.000 1.170 341 S CA -0.361 57.781 58.200 -0.097 0.000 0.994 341 S CB 0.917 64.070 63.200 -0.077 0.000 1.051 341 S HN 0.828 nan 8.310 nan 0.000 0.484 342 c N 4.071 122.587 118.600 -0.140 0.000 2.417 342 c HA 0.733 5.304 4.570 0.002 0.000 0.324 342 c C -0.232 173.786 174.090 -0.119 0.000 1.240 342 c CA -0.609 55.616 56.329 -0.173 0.000 1.632 342 c CB 0.863 43.284 42.510 -0.148 0.000 2.241 342 c HN 0.904 nan 8.230 nan 0.000 0.499 343 Q N 1.040 120.764 119.800 -0.127 0.000 2.347 343 Q HA 0.318 4.659 4.340 0.002 0.000 0.271 343 Q C -0.863 175.090 176.000 -0.079 0.000 1.064 343 Q CA -0.468 55.283 55.803 -0.087 0.000 0.800 343 Q CB 2.108 30.799 28.738 -0.078 0.000 1.304 343 Q HN 0.680 nan 8.270 nan 0.000 0.438 344 E N 1.374 121.542 120.200 -0.054 0.000 2.502 344 E HA -0.011 4.341 4.350 0.002 0.000 0.261 344 E C -0.318 176.258 176.600 -0.041 0.000 0.974 344 E CA 0.428 56.803 56.400 -0.042 0.000 0.936 344 E CB 0.332 30.017 29.700 -0.027 0.000 0.926 344 E HN 0.471 nan 8.360 nan 0.000 0.459 345 T N -0.510 114.022 114.554 -0.037 0.000 2.889 345 T HA 0.519 4.870 4.350 0.002 0.000 0.291 345 T C 0.077 174.768 174.700 -0.014 0.000 0.995 345 T CA -1.112 60.970 62.100 -0.030 0.000 1.092 345 T CB 1.530 70.381 68.868 -0.029 0.000 0.954 345 T HN 0.476 nan 8.240 nan 0.000 0.506 346 A N 2.557 125.372 122.820 -0.009 0.000 2.388 346 A HA 0.576 4.898 4.320 0.002 0.000 0.257 346 A C 0.183 177.773 177.584 0.011 0.000 1.095 346 A CA -0.792 51.247 52.037 0.003 0.000 0.791 346 A CB 0.146 19.150 19.000 0.006 0.000 1.029 346 A HN 0.859 nan 8.150 nan 0.000 0.489 347 V N 2.453 122.378 119.914 0.018 0.000 2.406 347 V HA 0.272 4.394 4.120 0.002 0.000 0.272 347 V C 1.048 177.164 176.094 0.037 0.000 1.043 347 V CA -0.243 62.072 62.300 0.026 0.000 0.915 347 V CB 0.979 32.817 31.823 0.025 0.000 0.988 347 V HN 0.976 nan 8.190 nan 0.000 0.466 348 T N 5.538 120.117 114.554 0.042 0.000 2.831 348 T HA 0.054 4.405 4.350 0.002 0.000 0.291 348 T C 0.266 175.011 174.700 0.076 0.000 0.981 348 T CA 0.004 62.139 62.100 0.059 0.000 1.174 348 T CB -0.089 68.813 68.868 0.057 0.000 0.929 348 T HN 0.783 nan 8.240 nan 0.000 0.532 349 Q N 3.823 123.683 119.800 0.100 0.000 2.332 349 Q HA 0.318 4.659 4.340 0.002 0.000 0.263 349 Q C 0.499 176.606 176.000 0.179 0.000 0.979 349 Q CA -0.251 55.629 55.803 0.128 0.000 0.885 349 Q CB 0.744 29.564 28.738 0.138 0.000 1.218 349 Q HN 0.827 nan 8.270 nan 0.000 0.405 350 T N -0.148 114.498 114.554 0.154 0.000 2.888 350 T HA 0.670 5.021 4.350 0.002 0.000 0.284 350 T C -0.839 173.991 174.700 0.217 0.000 1.017 350 T CA -0.774 61.406 62.100 0.132 0.000 1.022 350 T CB 0.793 69.678 68.868 0.028 0.000 1.013 350 T HN 0.578 nan 8.240 nan 0.000 0.465 351 Y N -0.673 119.694 120.300 0.112 0.000 2.609 351 Y HA 0.699 5.251 4.550 0.002 0.000 0.336 351 Y C 0.534 176.532 175.900 0.163 0.000 1.129 351 Y CA -0.638 57.529 58.100 0.110 0.000 1.040 351 Y CB 0.753 39.283 38.460 0.116 0.000 1.310 351 Y HN 1.251 nan 8.280 nan 0.000 0.460 352 G N 1.030 109.955 108.800 0.210 0.000 2.582 352 G HA2 0.256 4.218 3.960 0.002 0.000 0.288 352 G HA3 0.256 4.218 3.960 0.002 0.000 0.288 352 G C 0.619 175.429 174.900 -0.149 0.000 1.247 352 G CA 1.222 46.407 45.100 0.142 0.000 0.972 352 G HN 2.992 nan 8.290 nan 0.000 0.557 353 G N -1.432 107.208 108.800 -0.267 0.000 2.796 353 G HA2 0.130 4.091 3.960 0.002 0.000 0.226 353 G HA3 0.130 4.091 3.960 0.002 0.000 0.226 353 G C 0.569 175.054 174.900 -0.691 0.000 1.381 353 G CA 0.971 45.523 45.100 -0.913 0.000 0.867 353 G HN 2.501 nan 8.290 nan 0.000 0.552 354 N N -0.867 117.244 118.700 -0.982 0.000 2.461 354 N HA 0.115 4.856 4.740 0.002 0.000 0.188 354 N C 1.697 176.998 175.510 -0.349 0.000 1.134 354 N CA 1.644 54.416 53.050 -0.463 0.000 0.878 354 N CB 0.272 38.581 38.487 -0.297 0.000 0.972 354 N HN 0.428 nan 8.380 nan 0.000 0.456 355 S N 0.213 115.660 115.700 -0.421 0.000 2.486 355 S HA 0.062 4.534 4.470 0.002 0.000 0.220 355 S C -0.130 174.363 174.600 -0.178 0.000 1.011 355 S CA -0.364 57.685 58.200 -0.251 0.000 0.921 355 S CB -0.215 62.838 63.200 -0.244 0.000 0.785 355 S HN 0.339 nan 8.310 nan 0.000 0.517 356 N N 0.985 119.567 118.700 -0.197 0.000 2.726 356 N HA -0.156 4.585 4.740 0.002 0.000 0.253 356 N C 0.606 176.080 175.510 -0.059 0.000 1.059 356 N CA 0.912 53.901 53.050 -0.100 0.000 0.701 356 N CB -1.714 36.733 38.487 -0.066 0.000 0.899 356 N HN 0.661 nan 8.380 nan 0.000 0.548 357 G N -1.192 107.567 108.800 -0.069 0.000 2.175 357 G HA2 -0.295 3.667 3.960 0.002 0.000 0.244 357 G HA3 -0.295 3.667 3.960 0.002 0.000 0.244 357 G C -0.169 174.714 174.900 -0.028 0.000 0.982 357 G CA 0.161 45.253 45.100 -0.013 0.000 0.641 357 G HN 0.428 nan 8.290 nan 0.000 0.527 358 E N 1.936 122.097 120.200 -0.065 0.000 2.465 358 E HA 0.209 4.560 4.350 0.002 0.000 0.260 358 E C -1.789 174.784 176.600 -0.044 0.000 0.980 358 E CA -1.029 55.339 56.400 -0.053 0.000 0.927 358 E CB 0.693 30.351 29.700 -0.070 0.000 0.934 358 E HN 0.356 nan 8.360 nan 0.000 0.459 359 P HA -0.017 nan 4.420 nan 0.000 0.269 359 P C 0.092 177.381 177.300 -0.019 0.000 1.215 359 P CA -0.257 62.839 63.100 -0.007 0.000 0.780 359 P CB 0.555 32.260 31.700 0.008 0.000 0.898 360 c N 1.507 120.099 118.600 -0.014 0.000 2.727 360 c HA 0.127 4.698 4.570 0.002 0.000 0.401 360 c C 0.876 174.969 174.090 0.005 0.000 1.294 360 c CA 0.078 56.389 56.329 -0.031 0.000 2.134 360 c CB -0.299 42.210 42.510 -0.003 0.000 2.724 360 c HN 0.299 nan 8.230 nan 0.000 0.677 361 V N 4.209 124.125 119.914 0.003 0.000 2.325 361 V HA 0.382 4.503 4.120 0.002 0.000 0.280 361 V C -0.216 176.003 176.094 0.208 0.000 1.016 361 V CA -0.009 62.342 62.300 0.085 0.000 0.818 361 V CB 0.637 32.508 31.823 0.081 0.000 1.019 361 V HN 0.614 nan 8.190 nan 0.000 0.434 362 L N 6.904 128.248 121.223 0.203 0.000 2.346 362 L HA 0.652 4.994 4.340 0.002 0.000 0.276 362 L C -2.128 174.850 176.870 0.180 0.000 1.006 362 L CA -1.648 53.343 54.840 0.253 0.000 0.817 362 L CB 2.289 44.478 42.059 0.217 0.000 1.272 362 L HN 0.432 nan 8.230 nan 0.000 0.421 363 P HA 0.466 nan 4.420 nan 0.000 0.277 363 P C -1.227 176.186 177.300 0.188 0.000 1.271 363 P CA -0.323 62.824 63.100 0.080 0.000 0.795 363 P CB 0.616 32.252 31.700 -0.106 0.000 1.101 364 F N -3.124 116.845 119.950 0.031 0.000 2.643 364 F HA 0.732 5.261 4.527 0.002 0.000 0.314 364 F C -0.745 175.166 175.800 0.185 0.000 1.096 364 F CA -1.020 57.061 58.000 0.135 0.000 0.953 364 F CB 1.085 40.179 39.000 0.157 0.000 1.345 364 F HN 0.297 nan 8.300 nan 0.000 0.468 365 T N 0.014 114.809 114.554 0.402 0.000 2.797 365 T HA 0.635 4.986 4.350 0.002 0.000 0.279 365 T C -1.605 173.455 174.700 0.600 0.000 0.991 365 T CA -0.521 61.772 62.100 0.323 0.000 0.979 365 T CB 1.376 70.427 68.868 0.304 0.000 0.943 365 T HN 0.978 nan 8.240 nan 0.000 0.444 366 Y N 2.816 123.390 120.300 0.457 0.000 2.470 366 Y HA 0.454 5.005 4.550 0.002 0.000 0.341 366 Y C 0.397 176.547 175.900 0.416 0.000 1.021 366 Y CA -1.136 57.279 58.100 0.526 0.000 1.025 366 Y CB 1.484 40.289 38.460 0.576 0.000 1.266 366 Y HN 0.995 nan 8.280 nan 0.000 0.448 367 N N 3.694 122.096 118.700 -0.496 0.000 2.721 367 N HA -0.219 4.523 4.740 0.002 0.000 0.249 367 N C 0.718 176.136 175.510 -0.153 0.000 1.072 367 N CA 1.214 53.973 53.050 -0.484 0.000 0.710 367 N CB -0.987 37.034 38.487 -0.777 0.000 0.993 367 N HN 1.677 nan 8.380 nan 0.000 0.547 368 G N -0.453 108.320 108.800 -0.045 0.000 2.179 368 G HA2 -0.327 3.635 3.960 0.002 0.000 0.257 368 G HA3 -0.327 3.635 3.960 0.002 0.000 0.257 368 G C 0.072 174.935 174.900 -0.062 0.000 1.010 368 G CA 1.059 46.145 45.100 -0.023 0.000 0.736 368 G HN 0.633 nan 8.290 nan 0.000 0.513 369 R N -1.172 119.272 120.500 -0.093 0.000 2.867 369 R HA 0.669 5.011 4.340 0.002 0.000 0.268 369 R C -0.750 175.295 176.300 -0.425 0.000 1.014 369 R CA -0.626 55.306 56.100 -0.279 0.000 0.946 369 R CB 1.485 31.545 30.300 -0.400 0.000 1.208 369 R HN 0.106 nan 8.270 nan 0.000 0.477 370 T N 1.942 116.117 114.554 -0.631 0.000 2.771 370 T HA 0.481 4.833 4.350 0.002 0.000 0.281 370 T C -1.049 172.906 174.700 -1.241 0.000 0.982 370 T CA -0.278 61.378 62.100 -0.740 0.000 0.978 370 T CB 0.319 68.853 68.868 -0.558 0.000 0.930 370 T HN 0.182 nan 8.240 nan 0.000 0.447 371 F N 2.044 121.386 119.950 -1.014 0.000 2.458 371 F HA 0.394 4.922 4.527 0.002 0.000 0.336 371 F C 0.271 175.544 175.800 -0.879 0.000 1.114 371 F CA -0.984 56.407 58.000 -1.016 0.000 0.987 371 F CB 1.164 39.423 39.000 -1.235 0.000 1.130 371 F HN 0.635 nan 8.300 nan 0.000 0.458 372 Y N 0.387 120.649 120.300 -0.063 0.000 2.458 372 Y HA 0.267 4.819 4.550 0.003 0.000 0.256 372 Y C 0.811 176.744 175.900 0.055 0.000 1.159 372 Y CA -0.031 58.075 58.100 0.010 0.000 1.261 372 Y CB 0.076 38.553 38.460 0.028 0.000 1.119 372 Y HN 0.529 nan 8.280 nan 0.000 0.524 373 S N -2.531 113.272 115.700 0.171 0.000 2.683 373 S HA 0.362 4.834 4.470 0.002 0.000 0.269 373 S C -0.751 173.924 174.600 0.125 0.000 1.165 373 S CA -1.366 56.905 58.200 0.118 0.000 0.840 373 S CB 0.284 63.464 63.200 -0.034 0.000 1.169 373 S HN 0.009 nan 8.310 nan 0.000 0.490 374 c N 2.455 121.095 118.600 0.067 0.000 2.741 374 c HA 0.669 5.240 4.570 0.002 0.000 0.403 374 c C 1.284 175.337 174.090 -0.062 0.000 1.282 374 c CA 0.432 56.752 56.329 -0.015 0.000 2.053 374 c CB -0.482 42.057 42.510 0.048 0.000 2.731 374 c HN 1.034 nan 8.230 nan 0.000 0.680 375 T N -2.040 112.260 114.554 -0.422 0.000 2.883 375 T HA 0.578 4.930 4.350 0.002 0.000 0.296 375 T C 0.276 174.761 174.700 -0.358 0.000 1.117 375 T CA -0.012 61.834 62.100 -0.424 0.000 1.006 375 T CB 1.582 70.023 68.868 -0.712 0.000 1.191 375 T HN 0.715 nan 8.240 nan 0.000 0.508 376 T N -2.906 111.574 114.554 -0.124 0.000 3.054 376 T HA 0.257 4.608 4.350 0.002 0.000 0.255 376 T C 0.368 175.145 174.700 0.129 0.000 1.035 376 T CA -0.199 61.938 62.100 0.063 0.000 0.941 376 T CB -0.188 68.697 68.868 0.029 0.000 1.026 376 T HN 0.705 nan 8.240 nan 0.000 0.533 377 E N 1.496 121.722 120.200 0.043 0.000 2.480 377 E HA 0.390 4.742 4.350 0.002 0.000 0.258 377 E C 1.467 178.250 176.600 0.305 0.000 0.984 377 E CA 1.360 57.849 56.400 0.148 0.000 0.930 377 E CB -0.472 29.282 29.700 0.090 0.000 0.936 377 E HN 0.465 nan 8.360 nan 0.000 0.466 378 G N 4.504 113.453 108.800 0.247 0.000 2.225 378 G HA2 -0.267 3.694 3.960 0.002 0.000 0.254 378 G HA3 -0.267 3.694 3.960 0.002 0.000 0.254 378 G C 0.096 175.047 174.900 0.084 0.000 0.988 378 G CA 0.171 45.388 45.100 0.195 0.000 0.625 378 G HN 0.480 nan 8.290 nan 0.000 0.527 379 R N 0.474 121.051 120.500 0.128 0.000 2.297 379 R HA 0.463 4.804 4.340 0.002 0.000 0.308 379 R C 1.366 177.714 176.300 0.079 0.000 1.029 379 R CA -0.243 55.909 56.100 0.086 0.000 0.929 379 R CB 0.940 31.347 30.300 0.180 0.000 1.046 379 R HN 0.564 nan 8.270 nan 0.000 0.461 380 Q N 0.600 120.433 119.800 0.054 0.000 2.212 380 Q HA -0.104 4.237 4.340 0.002 0.000 0.199 380 Q C 0.418 176.448 176.000 0.051 0.000 0.950 380 Q CA 1.338 57.169 55.803 0.046 0.000 0.863 380 Q CB 0.287 29.044 28.738 0.031 0.000 0.944 380 Q HN 0.578 nan 8.270 nan 0.000 0.465 381 D N -1.064 119.380 120.400 0.074 0.000 2.328 381 D HA 0.091 4.733 4.640 0.002 0.000 0.221 381 D C 0.910 177.244 176.300 0.058 0.000 1.072 381 D CA 0.550 54.595 54.000 0.075 0.000 0.850 381 D CB 0.060 40.932 40.800 0.122 0.000 0.922 381 D HN 0.223 nan 8.370 nan 0.000 0.516 382 G N 0.189 109.034 108.800 0.075 0.000 2.179 382 G HA2 -0.327 3.635 3.960 0.002 0.000 0.257 382 G HA3 -0.327 3.635 3.960 0.002 0.000 0.257 382 G C -0.114 174.812 174.900 0.044 0.000 1.010 382 G CA 0.173 45.300 45.100 0.045 0.000 0.736 382 G HN 0.598 nan 8.290 nan 0.000 0.513 383 H N -0.906 118.216 119.070 0.087 0.000 2.771 383 H HA 0.510 5.067 4.556 0.002 0.000 0.364 383 H C 1.162 176.630 175.328 0.233 0.000 1.133 383 H CA 0.260 56.386 56.048 0.130 0.000 1.423 383 H CB 0.541 30.362 29.762 0.099 0.000 1.425 383 H HN 0.247 nan 8.280 nan 0.000 0.606 384 L N 4.324 125.758 121.223 0.351 0.000 2.312 384 L HA 0.251 4.592 4.340 0.002 0.000 0.281 384 L C -0.485 176.625 176.870 0.401 0.000 1.070 384 L CA -0.247 54.752 54.840 0.265 0.000 0.805 384 L CB 0.442 42.613 42.059 0.186 0.000 1.174 384 L HN 0.615 nan 8.230 nan 0.000 0.434 385 W N 2.850 124.176 121.300 0.042 0.000 3.042 385 W HA 0.664 5.326 4.660 0.003 0.000 0.342 385 W C -1.661 174.749 176.519 -0.181 0.000 1.240 385 W CA -1.555 55.732 57.345 -0.097 0.000 1.166 385 W CB 1.163 30.467 29.460 -0.260 0.000 1.469 385 W HN 0.688 nan 8.180 nan 0.000 0.579 386 c N 0.324 118.884 118.600 -0.067 0.000 2.891 386 c HA 0.649 5.220 4.570 0.002 0.000 0.342 386 c C 0.448 174.247 174.090 -0.486 0.000 1.126 386 c CA -0.532 55.472 56.329 -0.541 0.000 1.322 386 c CB 0.777 43.090 42.510 -0.329 0.000 1.763 386 c HN 0.854 nan 8.230 nan 0.000 0.491 387 S N 1.388 116.437 115.700 -1.085 0.000 2.584 387 S HA 0.465 4.936 4.470 0.002 0.000 0.270 387 S C 0.819 175.236 174.600 -0.306 0.000 1.346 387 S CA 0.602 58.546 58.200 -0.427 0.000 1.018 387 S CB 0.786 63.876 63.200 -0.182 0.000 0.899 387 S HN 1.719 nan 8.310 nan 0.000 0.542 388 T N -2.034 112.475 114.554 -0.076 0.000 3.145 388 T HA 0.334 4.686 4.350 0.002 0.000 0.255 388 T C 0.559 175.262 174.700 0.005 0.000 1.039 388 T CA 0.159 62.226 62.100 -0.054 0.000 0.928 388 T CB -0.831 68.004 68.868 -0.056 0.000 1.029 388 T HN 0.979 nan 8.240 nan 0.000 0.554 389 T N -1.727 112.857 114.554 0.050 0.000 2.883 389 T HA 0.533 4.884 4.350 0.002 0.000 0.296 389 T C 1.247 176.060 174.700 0.189 0.000 1.117 389 T CA -0.026 62.132 62.100 0.098 0.000 1.006 389 T CB 1.754 70.668 68.868 0.078 0.000 1.191 389 T HN 0.030 nan 8.240 nan 0.000 0.508 390 S N 0.572 116.410 115.700 0.231 0.000 2.423 390 S HA -0.033 4.438 4.470 0.002 0.000 0.231 390 S C 0.785 175.671 174.600 0.477 0.000 1.014 390 S CA 0.617 59.039 58.200 0.370 0.000 0.965 390 S CB -0.589 62.833 63.200 0.370 0.000 0.785 390 S HN 0.786 nan 8.310 nan 0.000 0.495 391 N N 0.149 118.989 118.700 0.234 0.000 2.518 391 N HA 0.220 4.962 4.740 0.002 0.000 0.254 391 N C -0.662 174.936 175.510 0.147 0.000 0.979 391 N CA -0.778 52.283 53.050 0.018 0.000 0.930 391 N CB 0.988 39.078 38.487 -0.662 0.000 1.152 391 N HN 0.281 nan 8.380 nan 0.000 0.505 392 Y N 2.955 123.381 120.300 0.210 0.000 2.529 392 Y HA 0.176 4.728 4.550 0.002 0.000 0.290 392 Y C 0.766 176.763 175.900 0.160 0.000 1.177 392 Y CA 0.880 59.106 58.100 0.211 0.000 1.305 392 Y CB 0.587 39.270 38.460 0.371 0.000 1.047 392 Y HN 0.539 nan 8.280 nan 0.000 0.522 393 E N -0.193 120.015 120.200 0.013 0.000 2.057 393 E HA -0.092 4.259 4.350 0.002 0.000 0.191 393 E C 2.040 178.562 176.600 -0.130 0.000 0.959 393 E CA 0.890 57.242 56.400 -0.079 0.000 0.828 393 E CB -0.547 29.171 29.700 0.029 0.000 0.800 393 E HN 0.456 nan 8.360 nan 0.000 0.460 394 Q N 0.959 120.697 119.800 -0.104 0.000 1.978 394 Q HA -0.167 4.174 4.340 0.002 0.000 0.211 394 Q C -0.090 175.844 176.000 -0.109 0.000 1.013 394 Q CA 1.769 57.511 55.803 -0.102 0.000 0.869 394 Q CB -0.138 28.528 28.738 -0.120 0.000 0.953 394 Q HN 0.158 nan 8.270 nan 0.000 0.415 395 D N -0.237 120.099 120.400 -0.106 0.000 2.411 395 D HA 0.076 4.717 4.640 0.002 0.000 0.251 395 D C -0.272 175.904 176.300 -0.207 0.000 1.201 395 D CA 0.114 54.051 54.000 -0.105 0.000 0.996 395 D CB 0.825 41.595 40.800 -0.050 0.000 1.101 395 D HN 0.330 nan 8.370 nan 0.000 0.504 396 Q N -0.278 119.388 119.800 -0.223 0.000 2.507 396 Q HA 0.128 4.469 4.340 0.002 0.000 0.317 396 Q C -1.175 174.754 176.000 -0.119 0.000 0.798 396 Q CA -0.246 55.270 55.803 -0.478 0.000 1.063 396 Q CB 0.193 28.650 28.738 -0.470 0.000 1.410 396 Q HN 0.208 nan 8.270 nan 0.000 0.386 397 K N 0.736 121.177 120.400 0.069 0.000 2.156 397 K HA 0.534 4.855 4.320 0.002 0.000 0.254 397 K C -1.004 175.737 176.600 0.237 0.000 0.950 397 K CA -0.649 55.706 56.287 0.113 0.000 0.849 397 K CB 1.462 33.948 32.500 -0.024 0.000 1.100 397 K HN 0.183 nan 8.250 nan 0.000 0.434 398 Y N -2.144 118.121 120.300 -0.058 0.000 2.744 398 Y HA 0.672 5.223 4.550 0.002 0.000 0.330 398 Y C -1.089 174.643 175.900 -0.279 0.000 1.263 398 Y CA -1.015 56.977 58.100 -0.179 0.000 1.065 398 Y CB 1.283 39.549 38.460 -0.324 0.000 1.306 398 Y HN 0.618 nan 8.280 nan 0.000 0.459 399 S N -0.252 115.288 115.700 -0.266 0.000 2.615 399 S HA 0.655 5.126 4.470 0.002 0.000 0.269 399 S C -1.642 172.758 174.600 -0.333 0.000 1.161 399 S CA -1.084 56.833 58.200 -0.472 0.000 0.817 399 S CB 1.269 64.279 63.200 -0.316 0.000 1.131 399 S HN 0.609 nan 8.310 nan 0.000 0.467 400 F N 0.393 120.165 119.950 -0.296 0.000 2.371 400 F HA 0.572 5.101 4.527 0.002 0.000 0.329 400 F C 0.478 176.064 175.800 -0.356 0.000 1.107 400 F CA -0.546 57.197 58.000 -0.428 0.000 1.137 400 F CB 0.944 39.330 39.000 -1.022 0.000 1.214 400 F HN 0.617 nan 8.300 nan 0.000 0.536 401 c N 0.829 119.527 118.600 0.163 0.000 2.411 401 c HA 0.358 4.930 4.570 0.002 0.000 0.330 401 c C 1.468 175.793 174.090 0.392 0.000 1.224 401 c CA -0.426 56.039 56.329 0.226 0.000 1.770 401 c CB 1.213 43.824 42.510 0.168 0.000 2.297 401 c HN 1.002 nan 8.230 nan 0.000 0.507 402 T N -1.315 113.462 114.554 0.370 0.000 2.939 402 T HA 0.035 4.387 4.350 0.002 0.000 0.254 402 T C 0.179 174.988 174.700 0.182 0.000 1.041 402 T CA 1.058 63.336 62.100 0.297 0.000 1.142 402 T CB -0.247 68.737 68.868 0.193 0.000 0.874 402 T HN 0.825 nan 8.240 nan 0.000 0.452 403 D N -0.632 119.862 120.400 0.158 0.000 2.450 403 D HA 0.233 4.874 4.640 0.002 0.000 0.238 403 D C -0.335 176.064 176.300 0.164 0.000 1.020 403 D CA -1.090 52.989 54.000 0.132 0.000 1.010 403 D CB 0.404 41.258 40.800 0.090 0.000 1.342 403 D HN 0.241 nan 8.370 nan 0.000 0.530 404 H N -0.221 118.876 119.070 0.045 0.000 2.467 404 H HA 0.171 4.729 4.556 0.002 0.000 0.275 404 H C -0.434 174.917 175.328 0.039 0.000 1.131 404 H CA -0.351 55.719 56.048 0.037 0.000 0.989 404 H CB 0.070 29.845 29.762 0.022 0.000 1.696 404 H HN 0.509 nan 8.280 nan 0.000 0.574 405 T N -0.451 114.066 114.554 -0.061 0.000 2.933 405 T HA 0.157 4.508 4.350 0.002 0.000 0.306 405 T C 0.303 174.905 174.700 -0.163 0.000 1.045 405 T CA -0.367 61.683 62.100 -0.083 0.000 1.143 405 T CB 1.309 70.164 68.868 -0.021 0.000 1.003 405 T HN 0.076 nan 8.240 nan 0.000 0.540 406 V N 5.138 124.978 119.914 -0.124 0.000 2.447 406 V HA 0.406 4.527 4.120 0.002 0.000 0.292 406 V C -0.206 175.904 176.094 0.027 0.000 1.021 406 V CA -0.789 61.466 62.300 -0.076 0.000 0.850 406 V CB 1.114 32.881 31.823 -0.093 0.000 1.005 406 V HN 0.860 nan 8.190 nan 0.000 0.426 407 L N 5.699 126.947 121.223 0.041 0.000 2.377 407 L HA 0.591 4.932 4.340 0.002 0.000 0.270 407 L C -0.790 176.115 176.870 0.058 0.000 0.991 407 L CA -0.623 54.239 54.840 0.036 0.000 0.851 407 L CB 2.024 44.091 42.059 0.013 0.000 1.218 407 L HN 0.338 nan 8.230 nan 0.000 0.420 408 V N 3.025 122.964 119.914 0.040 0.000 2.293 408 V HA 0.215 4.337 4.120 0.002 0.000 0.275 408 V C 0.150 176.223 176.094 -0.034 0.000 1.021 408 V CA -0.406 61.899 62.300 0.008 0.000 0.815 408 V CB 1.472 33.265 31.823 -0.050 0.000 1.025 408 V HN 0.743 nan 8.190 nan 0.000 0.448 409 Q N 3.612 123.419 119.800 0.011 0.000 2.295 409 Q HA 0.345 4.686 4.340 0.002 0.000 0.259 409 Q C 0.484 176.490 176.000 0.011 0.000 0.976 409 Q CA -0.363 55.450 55.803 0.018 0.000 0.923 409 Q CB 1.106 29.872 28.738 0.048 0.000 1.185 409 Q HN 0.889 nan 8.270 nan 0.000 0.410 410 T N 1.920 116.467 114.554 -0.010 0.000 2.816 410 T HA 0.570 4.922 4.350 0.002 0.000 0.282 410 T C -0.119 174.596 174.700 0.025 0.000 0.993 410 T CA -0.674 61.420 62.100 -0.009 0.000 0.994 410 T CB 1.130 69.953 68.868 -0.076 0.000 1.025 410 T HN 0.662 nan 8.240 nan 0.000 0.529 411 R N -0.177 120.362 120.500 0.066 0.000 2.725 411 R HA 0.649 4.990 4.340 0.002 0.000 0.277 411 R C 0.626 177.008 176.300 0.137 0.000 0.987 411 R CA -0.396 55.751 56.100 0.078 0.000 0.901 411 R CB 1.759 32.112 30.300 0.088 0.000 1.207 411 R HN 1.256 nan 8.270 nan 0.000 0.463 412 G N 0.878 109.725 108.800 0.078 0.000 2.601 412 G HA2 0.069 4.030 3.960 0.002 0.000 0.261 412 G HA3 0.069 4.030 3.960 0.002 0.000 0.261 412 G C 0.438 175.253 174.900 -0.141 0.000 1.289 412 G CA -0.025 45.138 45.100 0.104 0.000 0.920 412 G HN 1.293 nan 8.290 nan 0.000 0.571 413 G N -1.040 107.601 108.800 -0.264 0.000 2.645 413 G HA2 0.114 4.076 3.960 0.002 0.000 0.246 413 G HA3 0.114 4.076 3.960 0.002 0.000 0.246 413 G C 0.472 174.933 174.900 -0.732 0.000 1.322 413 G CA 1.036 45.484 45.100 -1.086 0.000 0.898 413 G HN 2.580 nan 8.290 nan 0.000 0.573 414 N N -1.108 117.038 118.700 -0.923 0.000 2.328 414 N HA 0.366 5.108 4.740 0.002 0.000 0.247 414 N C 0.747 176.074 175.510 -0.305 0.000 1.165 414 N CA 0.646 53.458 53.050 -0.397 0.000 0.873 414 N CB 0.985 39.363 38.487 -0.182 0.000 1.125 414 N HN 0.421 nan 8.380 nan 0.000 0.513 415 S N 0.190 115.689 115.700 -0.336 0.000 2.749 415 S HA 0.159 4.631 4.470 0.002 0.000 0.246 415 S C 0.025 174.542 174.600 -0.138 0.000 1.023 415 S CA -0.540 57.544 58.200 -0.192 0.000 1.012 415 S CB -0.158 62.948 63.200 -0.157 0.000 0.942 415 S HN 0.261 nan 8.310 nan 0.000 0.531 416 N N 1.856 120.434 118.700 -0.203 0.000 2.710 416 N HA -0.197 4.544 4.740 0.002 0.000 0.249 416 N C 0.776 176.270 175.510 -0.027 0.000 1.059 416 N CA 1.152 54.080 53.050 -0.203 0.000 0.720 416 N CB -1.625 36.572 38.487 -0.483 0.000 0.983 416 N HN 0.786 nan 8.380 nan 0.000 0.544 417 G N -2.435 106.365 108.800 -0.001 0.000 2.147 417 G HA2 -0.119 3.842 3.960 0.002 0.000 0.244 417 G HA3 -0.119 3.842 3.960 0.002 0.000 0.244 417 G C 0.446 175.431 174.900 0.142 0.000 1.005 417 G CA 0.876 46.013 45.100 0.062 0.000 0.713 417 G HN 1.085 nan 8.290 nan 0.000 0.515 418 A N -0.724 122.200 122.820 0.173 0.000 2.409 418 A HA 0.643 4.965 4.320 0.002 0.000 0.246 418 A C 1.028 178.647 177.584 0.057 0.000 1.099 418 A CA 0.235 52.380 52.037 0.179 0.000 0.789 418 A CB 0.286 19.396 19.000 0.184 0.000 1.053 418 A HN 0.985 nan 8.150 nan 0.000 0.503 419 L N -0.220 121.022 121.223 0.031 0.000 2.436 419 L HA 0.163 4.505 4.340 0.002 0.000 0.265 419 L C 0.176 176.960 176.870 -0.142 0.000 1.168 419 L CA -0.725 54.086 54.840 -0.049 0.000 0.815 419 L CB 0.478 42.507 42.059 -0.050 0.000 1.109 419 L HN 0.655 nan 8.230 nan 0.000 0.462 420 c N 1.531 119.968 118.600 -0.272 0.000 2.596 420 c HA -0.008 4.563 4.570 0.002 0.000 0.414 420 c C 0.670 174.396 174.090 -0.607 0.000 1.396 420 c CA -0.185 55.804 56.329 -0.568 0.000 1.698 420 c CB -1.280 40.708 42.510 -0.870 0.000 2.572 420 c HN 0.553 nan 8.230 nan 0.000 0.604 421 H N 3.484 122.217 119.070 -0.562 0.000 2.594 421 H HA 0.411 4.969 4.556 0.003 0.000 0.304 421 H C -1.172 174.006 175.328 -0.251 0.000 1.068 421 H CA -0.200 55.664 56.048 -0.307 0.000 1.308 421 H CB 0.313 30.027 29.762 -0.080 0.000 1.409 421 H HN 0.530 nan 8.280 nan 0.000 0.460 422 F N 6.288 126.151 119.950 -0.145 0.000 2.458 422 F HA 0.345 4.874 4.527 0.003 0.000 0.336 422 F C -1.731 174.005 175.800 -0.107 0.000 1.114 422 F CA -2.333 55.677 58.000 0.017 0.000 0.987 422 F CB 1.347 40.362 39.000 0.025 0.000 1.130 422 F HN 0.466 nan 8.300 nan 0.000 0.458 423 P HA 0.414 nan 4.420 nan 0.000 0.284 423 P C -1.179 176.372 177.300 0.418 0.000 1.258 423 P CA -0.418 62.865 63.100 0.304 0.000 0.824 423 P CB 1.205 32.958 31.700 0.089 0.000 1.038 424 F N 0.323 120.461 119.950 0.314 0.000 2.507 424 F HA 0.671 5.199 4.527 0.002 0.000 0.327 424 F C -0.800 175.186 175.800 0.310 0.000 1.068 424 F CA -1.627 56.547 58.000 0.290 0.000 0.965 424 F CB 0.953 40.095 39.000 0.237 0.000 1.192 424 F HN 0.069 nan 8.300 nan 0.000 0.476 425 L N 4.203 125.669 121.223 0.404 0.000 2.280 425 L HA 0.479 4.821 4.340 0.002 0.000 0.287 425 L C -1.674 175.533 176.870 0.561 0.000 1.023 425 L CA -0.538 54.483 54.840 0.301 0.000 0.819 425 L CB 0.797 42.971 42.059 0.192 0.000 1.212 425 L HN 0.742 nan 8.230 nan 0.000 0.420 426 Y N 4.968 125.537 120.300 0.449 0.000 2.442 426 Y HA 0.371 4.923 4.550 0.002 0.000 0.344 426 Y C 0.490 176.650 175.900 0.434 0.000 0.976 426 Y CA -1.133 57.315 58.100 0.581 0.000 1.040 426 Y CB 1.274 40.158 38.460 0.707 0.000 1.228 426 Y HN 0.730 nan 8.280 nan 0.000 0.451 427 N N 3.945 122.436 118.700 -0.349 0.000 2.708 427 N HA -0.321 4.421 4.740 0.002 0.000 0.251 427 N C -0.206 175.272 175.510 -0.053 0.000 1.017 427 N CA 1.724 54.594 53.050 -0.300 0.000 0.742 427 N CB -1.182 37.025 38.487 -0.467 0.000 0.943 427 N HN 0.791 nan 8.380 nan 0.000 0.539 428 N N -0.901 117.815 118.700 0.027 0.000 2.776 428 N HA -0.252 4.489 4.740 0.002 0.000 0.249 428 N C -1.113 174.423 175.510 0.043 0.000 1.111 428 N CA 1.470 54.541 53.050 0.034 0.000 0.711 428 N CB -0.983 37.512 38.487 0.013 0.000 1.065 428 N HN 0.755 nan 8.380 nan 0.000 0.556 429 H N -0.208 118.796 119.070 -0.112 0.000 2.806 429 H HA 0.394 4.951 4.556 0.002 0.000 0.367 429 H C -1.031 174.025 175.328 -0.453 0.000 1.136 429 H CA -0.717 55.155 56.048 -0.294 0.000 1.178 429 H CB 0.921 30.439 29.762 -0.406 0.000 1.718 429 H HN 0.106 nan 8.280 nan 0.000 0.540 430 N N 3.768 121.872 118.700 -0.993 0.000 2.414 430 N HA 0.111 4.853 4.740 0.002 0.000 0.256 430 N C -1.152 173.854 175.510 -0.840 0.000 1.029 430 N CA -0.087 52.548 53.050 -0.691 0.000 0.948 430 N CB 0.473 38.719 38.487 -0.401 0.000 1.102 430 N HN 0.363 nan 8.380 nan 0.000 0.496 431 Y N -0.111 119.875 120.300 -0.525 0.000 2.328 431 Y HA 0.180 4.731 4.550 0.002 0.000 0.337 431 Y C 1.735 177.449 175.900 -0.310 0.000 1.008 431 Y CA -0.686 57.114 58.100 -0.500 0.000 1.129 431 Y CB 1.318 39.255 38.460 -0.871 0.000 1.185 431 Y HN 0.438 nan 8.280 nan 0.000 0.476 432 T N -2.537 111.975 114.554 -0.070 0.000 3.105 432 T HA 0.218 4.569 4.350 0.002 0.000 0.253 432 T C -0.326 174.037 174.700 -0.561 0.000 1.047 432 T CA -0.062 61.934 62.100 -0.173 0.000 0.944 432 T CB -0.124 68.659 68.868 -0.142 0.000 1.016 432 T HN 0.531 nan 8.240 nan 0.000 0.544 433 D N -0.568 119.657 120.400 -0.292 0.000 2.623 433 D HA 0.354 4.995 4.640 0.002 0.000 0.241 433 D C -0.539 175.840 176.300 0.132 0.000 1.241 433 D CA -0.708 53.113 54.000 -0.299 0.000 0.788 433 D CB 1.479 42.191 40.800 -0.145 0.000 1.413 433 D HN 0.163 nan 8.370 nan 0.000 0.429 434 c N 0.592 119.281 118.600 0.148 0.000 2.796 434 c HA 0.550 5.121 4.570 0.002 0.000 0.394 434 c C 0.937 174.964 174.090 -0.104 0.000 1.276 434 c CA 0.000 56.350 56.329 0.034 0.000 2.038 434 c CB 0.106 42.567 42.510 -0.081 0.000 2.709 434 c HN 0.566 nan 8.230 nan 0.000 0.709 435 T N -1.025 113.314 114.554 -0.358 0.000 2.787 435 T HA 0.487 4.839 4.350 0.002 0.000 0.297 435 T C 0.435 174.954 174.700 -0.302 0.000 1.221 435 T CA 0.118 61.992 62.100 -0.376 0.000 1.006 435 T CB 1.288 69.793 68.868 -0.605 0.000 1.328 435 T HN 0.833 nan 8.240 nan 0.000 0.509 436 S N 0.033 115.691 115.700 -0.070 0.000 2.578 436 S HA 0.301 4.773 4.470 0.002 0.000 0.228 436 S C 0.254 174.987 174.600 0.222 0.000 1.022 436 S CA -0.425 57.865 58.200 0.149 0.000 0.967 436 S CB -0.025 63.236 63.200 0.103 0.000 0.914 436 S HN 0.706 nan 8.310 nan 0.000 0.515 437 E N 1.859 122.134 120.200 0.124 0.000 2.760 437 E HA 0.132 4.484 4.350 0.002 0.000 0.268 437 E C 1.333 178.114 176.600 0.302 0.000 0.935 437 E CA 1.473 57.993 56.400 0.201 0.000 0.960 437 E CB -0.164 29.649 29.700 0.190 0.000 0.931 437 E HN 0.618 nan 8.360 nan 0.000 0.483 438 G N 3.392 112.340 108.800 0.246 0.000 2.189 438 G HA2 -0.315 3.647 3.960 0.002 0.000 0.267 438 G HA3 -0.315 3.647 3.960 0.002 0.000 0.267 438 G C 0.367 175.302 174.900 0.059 0.000 0.975 438 G CA 0.414 45.622 45.100 0.179 0.000 0.644 438 G HN 0.384 nan 8.290 nan 0.000 0.537 439 R N 0.200 120.753 120.500 0.089 0.000 2.288 439 R HA 0.400 4.741 4.340 0.002 0.000 0.326 439 R C 1.413 177.747 176.300 0.056 0.000 0.959 439 R CA -0.508 55.620 56.100 0.048 0.000 0.834 439 R CB 0.958 31.315 30.300 0.096 0.000 1.157 439 R HN 0.371 nan 8.270 nan 0.000 0.470 440 R N 1.690 122.209 120.500 0.032 0.000 2.120 440 R HA -0.173 4.169 4.340 0.002 0.000 0.234 440 R C 1.106 177.423 176.300 0.028 0.000 1.123 440 R CA 1.709 57.827 56.100 0.029 0.000 0.975 440 R CB 0.101 30.412 30.300 0.018 0.000 0.866 440 R HN 0.503 nan 8.270 nan 0.000 0.446 441 D N 0.440 120.857 120.400 0.028 0.000 2.117 441 D HA -0.191 4.450 4.640 0.002 0.000 0.197 441 D C 0.114 176.432 176.300 0.030 0.000 0.987 441 D CA 1.274 55.287 54.000 0.021 0.000 0.829 441 D CB -0.006 40.803 40.800 0.014 0.000 0.961 441 D HN 0.251 nan 8.370 nan 0.000 0.460 442 N N -1.702 117.033 118.700 0.058 0.000 2.952 442 N HA -0.148 4.593 4.740 0.002 0.000 0.245 442 N C -0.641 174.914 175.510 0.074 0.000 1.029 442 N CA 0.411 53.498 53.050 0.062 0.000 0.870 442 N CB -1.181 37.326 38.487 0.033 0.000 1.121 442 N HN 0.262 nan 8.380 nan 0.000 0.559 443 M N 0.386 120.046 119.600 0.101 0.000 2.242 443 M HA 0.190 4.672 4.480 0.002 0.000 0.344 443 M C 0.858 177.316 176.300 0.264 0.000 1.140 443 M CA 0.045 55.420 55.300 0.126 0.000 1.160 443 M CB 0.545 33.170 32.600 0.041 0.000 1.491 443 M HN -0.152 nan 8.290 nan 0.000 0.459 444 K N 3.569 124.112 120.400 0.239 0.000 2.234 444 K HA 0.393 4.715 4.320 0.002 0.000 0.282 444 K C -0.531 176.279 176.600 0.350 0.000 1.039 444 K CA 0.033 56.454 56.287 0.224 0.000 0.928 444 K CB 1.111 33.712 32.500 0.170 0.000 1.039 444 K HN 0.741 nan 8.250 nan 0.000 0.470 445 W N 1.788 123.116 121.300 0.048 0.000 3.031 445 W HA 0.548 5.209 4.660 0.002 0.000 0.337 445 W C -0.866 175.526 176.519 -0.212 0.000 1.187 445 W CA -1.275 56.026 57.345 -0.073 0.000 1.166 445 W CB 0.269 29.635 29.460 -0.158 0.000 1.437 445 W HN 0.577 nan 8.180 nan 0.000 0.551 446 c N 0.120 118.546 118.600 -0.290 0.000 2.802 446 c HA 0.926 5.497 4.570 0.002 0.000 0.307 446 c C 0.594 174.113 174.090 -0.952 0.000 1.222 446 c CA -0.277 55.493 56.329 -0.932 0.000 1.580 446 c CB 1.277 43.391 42.510 -0.661 0.000 2.119 446 c HN 1.079 nan 8.230 nan 0.000 0.479 447 G N 1.026 108.599 108.800 -2.046 0.000 2.403 447 G HA2 0.459 4.420 3.960 0.002 0.000 0.259 447 G HA3 0.459 4.420 3.960 0.002 0.000 0.259 447 G C 0.720 175.371 174.900 -0.414 0.000 1.244 447 G CA 0.431 45.082 45.100 -0.748 0.000 0.849 447 G HN 1.329 nan 8.290 nan 0.000 0.532 448 T N -1.630 112.859 114.554 -0.107 0.000 3.086 448 T HA 0.232 4.584 4.350 0.002 0.000 0.250 448 T C 1.139 175.846 174.700 0.010 0.000 1.074 448 T CA 0.538 62.602 62.100 -0.060 0.000 0.988 448 T CB -0.114 68.733 68.868 -0.035 0.000 0.988 448 T HN 0.750 nan 8.240 nan 0.000 0.530 449 T N -0.858 113.705 114.554 0.014 0.000 2.883 449 T HA 0.380 4.732 4.350 0.002 0.000 0.284 449 T C 1.019 175.623 174.700 -0.160 0.000 1.041 449 T CA -0.591 61.434 62.100 -0.124 0.000 1.007 449 T CB 1.916 70.755 68.868 -0.048 0.000 1.220 449 T HN 0.175 nan 8.240 nan 0.000 0.552 450 Q N 0.340 119.890 119.800 -0.416 0.000 2.378 450 Q HA 0.077 4.418 4.340 0.002 0.000 0.205 450 Q C 0.325 176.424 176.000 0.166 0.000 0.954 450 Q CA 0.592 56.335 55.803 -0.100 0.000 0.901 450 Q CB -0.006 28.661 28.738 -0.119 0.000 0.981 450 Q HN 0.525 nan 8.270 nan 0.000 0.483 451 N N -0.339 118.447 118.700 0.142 0.000 2.519 451 N HA 0.030 4.771 4.740 0.002 0.000 0.286 451 N C -1.222 174.450 175.510 0.271 0.000 1.079 451 N CA -0.639 52.541 53.050 0.215 0.000 0.878 451 N CB 1.028 39.588 38.487 0.122 0.000 1.375 451 N HN 0.184 nan 8.380 nan 0.000 0.514 452 Y N 3.628 124.116 120.300 0.314 0.000 2.243 452 Y HA 0.036 4.588 4.550 0.003 0.000 0.293 452 Y C 1.195 177.258 175.900 0.272 0.000 1.124 452 Y CA 1.513 59.809 58.100 0.327 0.000 1.159 452 Y CB 0.214 38.988 38.460 0.523 0.000 1.008 452 Y HN 0.477 nan 8.280 nan 0.000 0.527 453 D N 0.468 121.050 120.400 0.304 0.000 2.149 453 D HA -0.270 4.371 4.640 0.002 0.000 0.194 453 D C 2.138 178.425 176.300 -0.021 0.000 1.001 453 D CA 1.870 55.950 54.000 0.134 0.000 0.849 453 D CB -0.486 40.414 40.800 0.167 0.000 0.939 453 D HN 0.518 nan 8.370 nan 0.000 0.449 454 A N 0.504 123.329 122.820 0.007 0.000 1.861 454 A HA -0.089 4.232 4.320 0.002 0.000 0.212 454 A C 1.908 179.456 177.584 -0.061 0.000 1.199 454 A CA 1.259 53.285 52.037 -0.018 0.000 0.613 454 A CB -0.190 18.818 19.000 0.014 0.000 0.846 454 A HN 0.002 nan 8.150 nan 0.000 0.446 455 D N -1.018 119.350 120.400 -0.053 0.000 2.137 455 D HA -0.044 4.598 4.640 0.002 0.000 0.202 455 D C 0.131 176.351 176.300 -0.134 0.000 0.970 455 D CA 1.046 55.013 54.000 -0.056 0.000 0.837 455 D CB -0.126 40.676 40.800 0.002 0.000 0.981 455 D HN 0.386 nan 8.370 nan 0.000 0.475 456 Q N -0.333 119.267 119.800 -0.334 0.000 2.506 456 Q HA -0.134 4.207 4.340 0.002 0.000 0.268 456 Q C -0.734 175.248 176.000 -0.029 0.000 1.002 456 Q CA 0.722 56.161 55.803 -0.607 0.000 1.052 456 Q CB -1.235 27.268 28.738 -0.391 0.000 1.383 456 Q HN 0.313 nan 8.270 nan 0.000 0.537 457 K N 0.796 121.287 120.400 0.151 0.000 2.240 457 K HA 0.629 4.950 4.320 0.002 0.000 0.271 457 K C 0.183 176.991 176.600 0.347 0.000 1.018 457 K CA -0.275 56.138 56.287 0.210 0.000 0.874 457 K CB 0.616 33.160 32.500 0.074 0.000 1.098 457 K HN 0.172 nan 8.250 nan 0.000 0.458 458 F N -1.412 118.555 119.950 0.029 0.000 2.640 458 F HA 0.865 5.393 4.527 0.002 0.000 0.324 458 F C -0.149 175.531 175.800 -0.200 0.000 1.077 458 F CA -1.148 56.802 58.000 -0.084 0.000 0.965 458 F CB 1.878 40.751 39.000 -0.213 0.000 1.351 458 F HN 0.470 nan 8.300 nan 0.000 0.487 459 G N 0.095 108.706 108.800 -0.316 0.000 2.695 459 G HA2 0.596 4.557 3.960 0.002 0.000 0.290 459 G HA3 0.596 4.557 3.960 0.002 0.000 0.290 459 G C -2.436 172.291 174.900 -0.287 0.000 1.410 459 G CA -1.018 43.820 45.100 -0.437 0.000 0.844 459 G HN 0.631 nan 8.290 nan 0.000 0.478 460 F N 0.603 120.558 119.950 0.008 0.000 2.410 460 F HA 0.347 4.876 4.527 0.003 0.000 0.349 460 F C 1.065 176.879 175.800 0.024 0.000 1.117 460 F CA -0.667 57.381 58.000 0.080 0.000 1.104 460 F CB 1.167 40.210 39.000 0.072 0.000 1.122 460 F HN 0.326 nan 8.300 nan 0.000 0.483 461 c N 4.568 123.294 118.600 0.210 0.000 2.679 461 c HA 0.172 4.744 4.570 0.002 0.000 0.417 461 c C -1.573 172.624 174.090 0.179 0.000 1.302 461 c CA -0.969 55.397 56.329 0.062 0.000 1.973 461 c CB -0.434 42.033 42.510 -0.072 0.000 2.715 461 c HN 0.523 nan 8.230 nan 0.000 0.628 462 P HA 0.230 nan 4.420 nan 0.000 0.272 462 P C -0.591 176.841 177.300 0.220 0.000 1.248 462 P CA 0.257 63.484 63.100 0.211 0.000 0.799 462 P CB 0.330 32.172 31.700 0.236 0.000 0.997 463 M N -0.403 119.252 119.600 0.092 0.000 2.501 463 M HA 0.573 5.054 4.480 0.002 0.000 0.293 463 M C -0.384 175.890 176.300 -0.044 0.000 1.192 463 M CA -1.220 54.079 55.300 -0.002 0.000 0.886 463 M CB 2.242 34.820 32.600 -0.038 0.000 1.710 463 M HN 0.192 nan 8.290 nan 0.000 0.457 464 A N 1.310 124.062 122.820 -0.114 0.000 2.561 464 A HA 0.435 4.757 4.320 0.002 0.000 0.234 464 A C 1.315 178.832 177.584 -0.111 0.000 1.055 464 A CA 0.618 52.605 52.037 -0.084 0.000 0.756 464 A CB -0.018 18.918 19.000 -0.105 0.000 0.986 464 A HN 1.116 nan 8.150 nan 0.000 0.505 465 A N 1.841 124.674 122.820 0.021 0.000 1.881 465 A HA -0.285 4.036 4.320 0.002 0.000 0.219 465 A C 1.917 179.505 177.584 0.006 0.000 1.215 465 A CA 2.279 54.336 52.037 0.033 0.000 0.648 465 A CB -1.331 17.723 19.000 0.091 0.000 0.832 465 A HN 1.282 nan 8.150 nan 0.000 0.455 466 H N -1.232 117.864 119.070 0.042 0.000 2.489 466 H HA 0.035 4.593 4.556 0.003 0.000 0.293 466 H C 1.150 176.492 175.328 0.023 0.000 1.066 466 H CA 1.479 57.548 56.048 0.034 0.000 1.305 466 H CB -0.226 29.564 29.762 0.047 0.000 1.386 466 H HN 0.647 nan 8.280 nan 0.000 0.551 467 E N 0.720 120.611 120.200 -0.515 0.000 2.501 467 E HA 0.075 4.426 4.350 0.002 0.000 0.201 467 E C -0.020 176.480 176.600 -0.166 0.000 1.016 467 E CA -0.304 55.893 56.400 -0.337 0.000 0.920 467 E CB 0.641 30.083 29.700 -0.430 0.000 1.023 467 E HN 0.549 nan 8.360 nan 0.000 0.474 468 E N 0.573 120.697 120.200 -0.126 0.000 2.468 468 E HA 0.071 4.422 4.350 0.002 0.000 0.263 468 E C -0.040 176.506 176.600 -0.089 0.000 1.192 468 E CA 0.678 57.024 56.400 -0.090 0.000 1.016 468 E CB 0.793 30.448 29.700 -0.076 0.000 0.980 468 E HN 0.084 nan 8.360 nan 0.000 0.467 469 I N 0.323 120.835 120.570 -0.097 0.000 2.802 469 I HA 0.231 4.403 4.170 0.002 0.000 0.298 469 I C -1.012 175.012 176.117 -0.155 0.000 1.176 469 I CA -0.742 60.500 61.300 -0.098 0.000 1.025 469 I CB 2.047 40.005 38.000 -0.069 0.000 1.243 469 I HN 0.488 nan 8.210 nan 0.000 0.424 470 c N 2.552 121.039 118.600 -0.188 0.000 2.408 470 c HA 0.637 5.209 4.570 0.002 0.000 0.321 470 c C 0.332 174.481 174.090 0.098 0.000 1.245 470 c CA -0.611 55.533 56.329 -0.309 0.000 1.523 470 c CB 1.333 43.146 42.510 -1.163 0.000 2.178 470 c HN 0.775 nan 8.230 nan 0.000 0.488 471 T N -0.206 114.484 114.554 0.226 0.000 2.824 471 T HA 0.595 4.946 4.350 0.002 0.000 0.280 471 T C 0.149 175.047 174.700 0.331 0.000 0.995 471 T CA -0.243 62.024 62.100 0.278 0.000 1.009 471 T CB 1.237 70.172 68.868 0.112 0.000 0.955 471 T HN 0.840 nan 8.240 nan 0.000 0.452 472 T N 1.476 116.145 114.554 0.193 0.000 2.802 472 T HA 0.142 4.494 4.350 0.002 0.000 0.305 472 T C 1.346 175.938 174.700 -0.181 0.000 1.053 472 T CA -0.367 61.606 62.100 -0.211 0.000 1.058 472 T CB 0.429 69.197 68.868 -0.168 0.000 0.988 472 T HN 0.605 nan 8.240 nan 0.000 0.539 473 N N 0.700 119.196 118.700 -0.341 0.000 2.149 473 N HA -0.132 4.610 4.740 0.002 0.000 0.188 473 N C 1.679 177.139 175.510 -0.084 0.000 1.019 473 N CA 1.617 54.547 53.050 -0.201 0.000 0.857 473 N CB -0.326 38.015 38.487 -0.243 0.000 0.997 473 N HN 0.800 nan 8.380 nan 0.000 0.426 474 E N -1.568 118.604 120.200 -0.046 0.000 2.358 474 E HA 0.087 4.439 4.350 0.002 0.000 0.195 474 E C 0.914 177.534 176.600 0.033 0.000 1.010 474 E CA 0.581 56.991 56.400 0.017 0.000 0.856 474 E CB 0.120 29.860 29.700 0.066 0.000 0.795 474 E HN 0.532 nan 8.360 nan 0.000 0.504 475 G N 0.569 109.391 108.800 0.037 0.000 2.296 475 G HA2 -0.214 3.748 3.960 0.002 0.000 0.188 475 G HA3 -0.214 3.748 3.960 0.002 0.000 0.188 475 G C 0.389 175.340 174.900 0.085 0.000 1.000 475 G CA -0.065 45.064 45.100 0.049 0.000 0.672 475 G HN 0.102 nan 8.290 nan 0.000 0.483 476 V N 2.446 122.444 119.914 0.139 0.000 2.872 476 V HA 0.418 4.539 4.120 0.002 0.000 0.307 476 V C 1.022 177.260 176.094 0.240 0.000 1.072 476 V CA 0.620 63.028 62.300 0.179 0.000 1.148 476 V CB 1.234 33.220 31.823 0.271 0.000 0.954 476 V HN 0.381 nan 8.190 nan 0.000 0.490 477 M N 4.328 124.006 119.600 0.130 0.000 2.238 477 M HA 0.486 4.968 4.480 0.002 0.000 0.350 477 M C -1.249 175.095 176.300 0.073 0.000 1.138 477 M CA -0.085 55.292 55.300 0.129 0.000 1.040 477 M CB 1.298 33.911 32.600 0.023 0.000 1.639 477 M HN 0.564 nan 8.290 nan 0.000 0.451 478 Y N 1.195 121.550 120.300 0.092 0.000 2.524 478 Y HA 0.567 5.118 4.550 0.002 0.000 0.344 478 Y C 0.144 176.022 175.900 -0.037 0.000 1.012 478 Y CA -0.893 57.255 58.100 0.079 0.000 1.068 478 Y CB 1.885 40.465 38.460 0.200 0.000 1.249 478 Y HN 0.562 nan 8.280 nan 0.000 0.468 479 R N 1.238 121.802 120.500 0.107 0.000 2.700 479 R HA 0.462 4.803 4.340 0.002 0.000 0.253 479 R C -0.813 175.490 176.300 0.005 0.000 1.091 479 R CA -1.137 54.976 56.100 0.023 0.000 1.104 479 R CB 0.763 31.075 30.300 0.019 0.000 1.202 479 R HN 0.455 nan 8.270 nan 0.000 0.532 480 I N 1.497 122.052 120.570 -0.024 0.000 2.775 480 I HA -0.055 4.117 4.170 0.002 0.000 0.290 480 I C 1.589 177.713 176.117 0.011 0.000 1.203 480 I CA 1.182 62.462 61.300 -0.034 0.000 1.433 480 I CB -0.334 37.655 38.000 -0.018 0.000 1.354 480 I HN 1.033 nan 8.210 nan 0.000 0.579 481 G N 4.882 113.687 108.800 0.007 0.000 2.284 481 G HA2 -0.228 3.734 3.960 0.002 0.000 0.247 481 G HA3 -0.228 3.734 3.960 0.002 0.000 0.247 481 G C 0.184 175.137 174.900 0.087 0.000 1.012 481 G CA -0.031 45.095 45.100 0.044 0.000 0.618 481 G HN 0.557 nan 8.290 nan 0.000 0.521 482 D N 1.445 121.917 120.400 0.121 0.000 2.423 482 D HA 0.446 5.088 4.640 0.002 0.000 0.238 482 D C 0.785 177.239 176.300 0.256 0.000 1.142 482 D CA 0.630 54.770 54.000 0.235 0.000 0.884 482 D CB 0.472 41.515 40.800 0.406 0.000 1.199 482 D HN 0.527 nan 8.370 nan 0.000 0.438 483 Q N 0.666 120.632 119.800 0.277 0.000 2.333 483 Q HA 0.365 4.706 4.340 0.002 0.000 0.267 483 Q C -0.994 175.146 176.000 0.233 0.000 1.012 483 Q CA -0.878 55.076 55.803 0.252 0.000 0.824 483 Q CB 2.250 31.089 28.738 0.167 0.000 1.290 483 Q HN 0.529 nan 8.270 nan 0.000 0.449 484 W N 3.617 124.889 121.300 -0.047 0.000 2.469 484 W HA 0.337 4.998 4.660 0.003 0.000 0.320 484 W C -1.017 175.418 176.519 -0.139 0.000 1.086 484 W CA -0.235 56.950 57.345 -0.266 0.000 1.211 484 W CB 1.104 30.160 29.460 -0.673 0.000 1.298 484 W HN 0.468 nan 8.180 nan 0.000 0.525 485 D N 5.250 125.155 120.400 -0.824 0.000 2.787 485 D HA 0.301 4.942 4.640 0.002 0.000 0.246 485 D C -1.630 174.020 176.300 -1.083 0.000 1.150 485 D CA -0.571 53.012 54.000 -0.696 0.000 0.864 485 D CB 1.931 42.549 40.800 -0.304 0.000 1.481 485 D HN 0.481 nan 8.370 nan 0.000 0.509 486 K N 2.661 122.578 120.400 -0.805 0.000 2.397 486 K HA 0.403 4.724 4.320 0.002 0.000 0.253 486 K C -1.157 175.366 176.600 -0.128 0.000 0.932 486 K CA -0.567 55.423 56.287 -0.495 0.000 0.795 486 K CB 1.458 33.743 32.500 -0.357 0.000 1.159 486 K HN 0.312 nan 8.250 nan 0.000 0.424 487 Q N 2.703 122.470 119.800 -0.056 0.000 2.325 487 Q HA 0.281 4.622 4.340 0.002 0.000 0.270 487 Q C -1.117 174.914 176.000 0.051 0.000 1.020 487 Q CA -0.641 55.169 55.803 0.011 0.000 0.785 487 Q CB 1.999 30.710 28.738 -0.045 0.000 1.259 487 Q HN 0.484 nan 8.270 nan 0.000 0.452 488 H N 2.746 121.832 119.070 0.028 0.000 2.348 488 H HA 0.073 4.630 4.556 0.002 0.000 0.232 488 H C -0.642 174.727 175.328 0.068 0.000 1.419 488 H CA -0.078 56.001 56.048 0.052 0.000 1.416 488 H CB 0.614 30.423 29.762 0.078 0.000 1.510 488 H HN 0.849 nan 8.280 nan 0.000 0.507 489 D N 2.090 122.524 120.400 0.057 0.000 3.006 489 D HA -0.299 4.343 4.640 0.002 0.000 0.205 489 D C 1.442 177.761 176.300 0.032 0.000 1.075 489 D CA 1.440 55.464 54.000 0.039 0.000 1.000 489 D CB -1.080 39.759 40.800 0.065 0.000 1.097 489 D HN 0.860 nan 8.370 nan 0.000 0.426 490 M N -4.732 114.895 119.600 0.045 0.000 2.884 490 M HA -0.261 4.220 4.480 0.002 0.000 0.174 490 M C 1.427 177.722 176.300 -0.009 0.000 0.656 490 M CA 3.098 58.409 55.300 0.017 0.000 0.665 490 M CB -2.059 30.530 32.600 -0.017 0.000 2.408 490 M HN 0.161 nan 8.290 nan 0.000 0.274 491 G N 0.927 109.718 108.800 -0.014 0.000 2.442 491 G HA2 -0.081 3.880 3.960 0.002 0.000 0.219 491 G HA3 -0.081 3.880 3.960 0.002 0.000 0.219 491 G C 0.482 175.179 174.900 -0.338 0.000 1.141 491 G CA 1.385 46.401 45.100 -0.139 0.000 0.763 491 G HN 0.820 nan 8.290 nan 0.000 0.554 492 H N -0.697 118.425 119.070 0.086 0.000 2.744 492 H HA 0.472 5.030 4.556 0.003 0.000 0.339 492 H C -0.458 174.938 175.328 0.113 0.000 1.004 492 H CA -0.525 55.579 56.048 0.093 0.000 1.257 492 H CB 1.510 31.302 29.762 0.050 0.000 1.552 492 H HN 0.327 nan 8.280 nan 0.000 0.522 493 M N 2.331 122.067 119.600 0.226 0.000 2.446 493 M HA 0.613 5.095 4.480 0.002 0.000 0.294 493 M C -1.357 175.032 176.300 0.149 0.000 1.158 493 M CA -0.859 54.548 55.300 0.178 0.000 0.899 493 M CB 3.516 36.218 32.600 0.171 0.000 1.687 493 M HN 0.479 nan 8.290 nan 0.000 0.455 494 M N 2.824 122.478 119.600 0.089 0.000 2.271 494 M HA 0.601 5.082 4.480 0.002 0.000 0.285 494 M C -1.962 174.376 176.300 0.064 0.000 1.059 494 M CA -0.371 54.973 55.300 0.075 0.000 0.940 494 M CB 2.338 35.008 32.600 0.117 0.000 1.636 494 M HN 0.976 nan 8.290 nan 0.000 0.460 495 R N 3.435 123.974 120.500 0.065 0.000 2.494 495 R HA 0.718 5.059 4.340 0.002 0.000 0.305 495 R C -1.475 174.915 176.300 0.150 0.000 0.959 495 R CA -0.589 55.563 56.100 0.087 0.000 0.864 495 R CB 2.001 32.337 30.300 0.060 0.000 1.159 495 R HN 0.758 nan 8.270 nan 0.000 0.446 496 c N 1.341 120.090 118.600 0.248 0.000 2.456 496 c HA 0.583 5.154 4.570 0.002 0.000 0.325 496 c C 0.057 174.408 174.090 0.435 0.000 1.217 496 c CA -0.522 55.973 56.329 0.276 0.000 1.687 496 c CB 2.015 44.547 42.510 0.037 0.000 2.270 496 c HN 0.692 nan 8.230 nan 0.000 0.499 497 T N 0.976 115.788 114.554 0.429 0.000 2.829 497 T HA 0.240 4.591 4.350 0.002 0.000 0.280 497 T C -0.332 174.446 174.700 0.130 0.000 0.999 497 T CA -0.250 62.026 62.100 0.292 0.000 0.983 497 T CB 1.065 70.021 68.868 0.147 0.000 0.968 497 T HN 0.823 nan 8.240 nan 0.000 0.446 498 c N 5.040 123.543 118.600 -0.161 0.000 2.345 498 c HA 0.332 4.904 4.570 0.002 0.000 0.349 498 c C 1.734 175.652 174.090 -0.287 0.000 1.130 498 c CA -0.305 55.667 56.329 -0.596 0.000 1.574 498 c CB -2.239 39.906 42.510 -0.608 0.000 2.108 498 c HN 0.821 nan 8.230 nan 0.000 0.516 499 V N 6.335 126.102 119.914 -0.246 0.000 2.599 499 V HA 0.230 4.352 4.120 0.002 0.000 0.245 499 V C 2.230 178.238 176.094 -0.142 0.000 1.046 499 V CA 1.937 64.160 62.300 -0.129 0.000 1.065 499 V CB -0.873 30.910 31.823 -0.065 0.000 0.703 499 V HN 1.232 nan 8.190 nan 0.000 0.464 500 G N 0.020 108.694 108.800 -0.210 0.000 5.045 500 G HA2 -0.396 3.566 3.960 0.002 0.000 0.229 500 G HA3 -0.396 3.566 3.960 0.002 0.000 0.229 500 G C 0.448 175.291 174.900 -0.094 0.000 1.440 500 G CA 0.359 45.358 45.100 -0.168 0.000 0.936 500 G HN 0.486 nan 8.290 nan 0.000 0.690 501 N N 1.102 119.768 118.700 -0.056 0.000 2.696 501 N HA -0.113 4.628 4.740 0.002 0.000 0.249 501 N C 1.989 177.491 175.510 -0.013 0.000 1.090 501 N CA 2.824 55.860 53.050 -0.024 0.000 0.716 501 N CB -1.420 37.057 38.487 -0.017 0.000 1.020 501 N HN 2.417 nan 8.380 nan 0.000 0.548 502 G N -0.716 108.074 108.800 -0.017 0.000 2.328 502 G HA2 -0.423 3.539 3.960 0.002 0.000 0.256 502 G HA3 -0.423 3.539 3.960 0.002 0.000 0.256 502 G C 0.752 175.648 174.900 -0.006 0.000 1.014 502 G CA 0.756 45.856 45.100 0.000 0.000 0.620 502 G HN 0.582 nan 8.290 nan 0.000 0.530 503 R N 0.751 121.239 120.500 -0.020 0.000 2.507 503 R HA 0.453 4.794 4.340 0.002 0.000 0.298 503 R C 1.649 177.924 176.300 -0.041 0.000 0.999 503 R CA 0.933 57.024 56.100 -0.016 0.000 1.082 503 R CB -0.356 29.942 30.300 -0.004 0.000 1.246 503 R HN 1.345 nan 8.270 nan 0.000 0.553 504 G N 1.535 110.284 108.800 -0.084 0.000 2.273 504 G HA2 -0.340 3.621 3.960 0.002 0.000 0.280 504 G HA3 -0.340 3.621 3.960 0.002 0.000 0.280 504 G C -0.254 174.507 174.900 -0.232 0.000 1.047 504 G CA 0.539 45.548 45.100 -0.152 0.000 0.869 504 G HN 0.535 nan 8.290 nan 0.000 0.502 505 E N -0.802 119.278 120.200 -0.200 0.000 2.360 505 E HA 0.394 4.746 4.350 0.002 0.000 0.269 505 E C -0.094 176.341 176.600 -0.275 0.000 1.022 505 E CA -0.748 55.566 56.400 -0.144 0.000 0.887 505 E CB 0.433 30.094 29.700 -0.065 0.000 0.990 505 E HN 0.351 nan 8.360 nan 0.000 0.426 506 W N 2.068 123.334 121.300 -0.055 0.000 2.606 506 W HA 0.298 4.959 4.660 0.002 0.000 0.332 506 W C -0.320 176.172 176.519 -0.045 0.000 1.052 506 W CA -0.618 56.688 57.345 -0.064 0.000 1.223 506 W CB 2.013 31.403 29.460 -0.116 0.000 1.383 506 W HN 0.405 nan 8.180 nan 0.000 0.524 507 T N -0.081 114.612 114.554 0.231 0.000 2.812 507 T HA 0.725 5.077 4.350 0.002 0.000 0.282 507 T C -0.716 174.072 174.700 0.146 0.000 0.990 507 T CA -0.626 61.557 62.100 0.138 0.000 0.960 507 T CB 0.482 69.398 68.868 0.080 0.000 0.948 507 T HN 0.406 nan 8.240 nan 0.000 0.438 508 c N 3.279 121.931 118.600 0.087 0.000 2.667 508 c HA 0.832 5.403 4.570 0.002 0.000 0.323 508 c C -0.567 173.527 174.090 0.005 0.000 1.214 508 c CA -0.881 55.484 56.329 0.060 0.000 1.721 508 c CB 0.799 43.324 42.510 0.025 0.000 2.275 508 c HN 0.924 nan 8.230 nan 0.000 0.491 509 I N 1.957 122.516 120.570 -0.019 0.000 2.465 509 I HA 0.733 4.904 4.170 0.002 0.000 0.291 509 I C 0.223 176.234 176.117 -0.177 0.000 1.014 509 I CA 0.003 61.233 61.300 -0.116 0.000 1.093 509 I CB 1.501 39.426 38.000 -0.125 0.000 1.267 509 I HN 0.848 nan 8.210 nan 0.000 0.431 510 A N 4.625 127.273 122.820 -0.286 0.000 2.515 510 A HA 0.906 5.227 4.320 0.002 0.000 0.296 510 A C -1.827 175.493 177.584 -0.441 0.000 1.094 510 A CA -0.483 51.408 52.037 -0.244 0.000 0.718 510 A CB 1.117 20.076 19.000 -0.070 0.000 1.307 510 A HN 0.493 nan 8.150 nan 0.000 0.408 511 Y N 0.157 120.482 120.300 0.042 0.000 2.562 511 Y HA 0.645 5.197 4.550 0.003 0.000 0.343 511 Y C 0.939 176.854 175.900 0.026 0.000 1.025 511 Y CA -0.236 57.876 58.100 0.019 0.000 1.082 511 Y CB 2.335 40.790 38.460 -0.008 0.000 1.264 511 Y HN 0.848 nan 8.280 nan 0.000 0.478 512 S N 0.216 116.008 115.700 0.154 0.000 2.786 512 S HA 0.719 5.191 4.470 0.002 0.000 0.307 512 S C -0.916 173.573 174.600 -0.186 0.000 1.121 512 S CA -0.885 57.342 58.200 0.045 0.000 0.975 512 S CB 2.420 65.681 63.200 0.102 0.000 1.220 512 S HN 0.718 nan 8.310 nan 0.000 0.550 513 Q N 0.000 119.647 119.800 -0.255 0.000 2.315 513 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 513 Q CA 0.000 55.655 55.803 -0.247 0.000 1.022 513 Q CB 0.000 28.454 28.738 -0.474 0.000 1.108 513 Q HN 0.000 nan 8.270 nan 0.000 0.481