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 2i82_1_B DATA FIRST_RESID 306 DATA SEQUENCE YNPPQEPWLV ILYQDDHIXV VNKPSGLLSV PGRLEEHKDS VXTRIQRDYP DATA SEQUENCE QAESVHRLDX ATSGVIVVAL TKAAERELKR QFREREPKKQ YVARVWGHPS DATA SEQUENCE PAEGLVDLPL ICDWPNRPKQ KVCYETGKPA QTEYEVVEYA ADNTARVVLK DATA SEQUENCE PITGRSHQLR VHXLALGHPI LGDRFYASPE ARAXAPRLLL HAEXLTITHP DATA SEQUENCE AYGNSXTFKA PADF 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 306 Y HA 0.000 nan 4.550 nan 0.000 0.201 306 Y C 0.000 175.932 175.900 0.054 0.000 1.272 306 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 306 Y CB 0.000 38.525 38.460 0.108 0.000 1.050 307 N N 7.641 126.136 118.700 -0.341 0.000 2.710 307 N HA 0.355 5.095 4.740 -0.000 0.000 0.244 307 N C -3.216 172.104 175.510 -0.316 0.000 1.321 307 N CA -1.072 51.775 53.050 -0.337 0.000 0.758 307 N CB 1.774 40.185 38.487 -0.128 0.000 1.284 307 N HN 0.358 nan 8.380 nan 0.000 0.530 308 P HA 0.330 nan 4.420 nan 0.000 0.271 308 P C -2.502 174.714 177.300 -0.140 0.000 1.216 308 P CA -0.696 62.248 63.100 -0.259 0.000 0.771 308 P CB 0.152 31.681 31.700 -0.285 0.000 0.864 309 P HA 0.051 nan 4.420 nan 0.000 0.264 309 P C 0.985 178.295 177.300 0.017 0.000 1.183 309 P CA 0.400 63.489 63.100 -0.020 0.000 0.763 309 P CB 0.356 32.053 31.700 -0.004 0.000 0.807 310 Q N 0.612 120.458 119.800 0.076 0.000 2.432 310 Q HA 0.215 4.555 4.340 -0.000 0.000 0.205 310 Q C 1.008 177.161 176.000 0.256 0.000 0.945 310 Q CA 1.595 57.524 55.803 0.209 0.000 0.924 310 Q CB -0.604 28.277 28.738 0.237 0.000 1.016 310 Q HN 0.691 nan 8.270 nan 0.000 0.503 311 E N 1.216 121.500 120.200 0.140 0.000 2.218 311 E HA 0.587 4.937 4.350 -0.000 0.000 0.263 311 E C -2.741 173.907 176.600 0.081 0.000 0.879 311 E CA -1.912 54.563 56.400 0.126 0.000 0.762 311 E CB 0.851 30.601 29.700 0.084 0.000 1.166 311 E HN 0.423 nan 8.360 nan 0.000 0.415 312 P HA 0.127 nan 4.420 nan 0.000 0.269 312 P C 0.604 178.018 177.300 0.190 0.000 1.215 312 P CA -0.610 62.564 63.100 0.124 0.000 0.780 312 P CB 0.622 32.374 31.700 0.086 0.000 0.898 313 W N 2.439 123.744 121.300 0.009 0.000 2.413 313 W HA 0.028 4.688 4.660 -0.000 0.000 0.315 313 W C -0.512 176.016 176.519 0.015 0.000 1.186 313 W CA 0.723 58.075 57.345 0.012 0.000 1.326 313 W CB 0.038 29.509 29.460 0.018 0.000 1.153 313 W HN 0.185 nan 8.180 nan 0.000 0.489 314 L N 0.648 121.945 121.223 0.124 0.000 2.445 314 L HA 0.294 4.634 4.340 -0.000 0.000 0.262 314 L C -0.916 175.981 176.870 0.045 0.000 0.974 314 L CA -0.930 53.901 54.840 -0.015 0.000 0.822 314 L CB 2.257 44.295 42.059 -0.035 0.000 1.339 314 L HN -0.435 nan 8.230 nan 0.000 0.409 315 V N 4.071 123.992 119.914 0.012 0.000 2.304 315 V HA 0.373 4.493 4.120 -0.000 0.000 0.269 315 V C 0.172 176.276 176.094 0.017 0.000 1.036 315 V CA -0.196 62.120 62.300 0.028 0.000 0.840 315 V CB 0.971 32.809 31.823 0.027 0.000 1.036 315 V HN 0.446 nan 8.190 nan 0.000 0.466 316 I N 5.590 126.176 120.570 0.027 0.000 2.342 316 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 316 I C 0.894 177.036 176.117 0.042 0.000 1.010 316 I CA -0.183 61.126 61.300 0.015 0.000 1.308 316 I CB 1.558 39.561 38.000 0.005 0.000 1.400 316 I HN 0.534 nan 8.210 nan 0.000 0.488 317 L N 6.424 127.682 121.223 0.059 0.000 2.354 317 L HA 0.177 4.517 4.340 -0.000 0.000 0.212 317 L C -0.122 176.897 176.870 0.248 0.000 1.091 317 L CA 0.361 55.283 54.840 0.136 0.000 0.828 317 L CB 0.075 42.223 42.059 0.148 0.000 0.973 317 L HN 0.553 nan 8.230 nan 0.000 0.461 318 Y N -0.058 120.267 120.300 0.042 0.000 2.565 318 Y HA 0.469 5.019 4.550 -0.000 0.000 0.330 318 Y C -1.391 174.512 175.900 0.005 0.000 1.150 318 Y CA -0.984 57.171 58.100 0.093 0.000 1.055 318 Y CB 1.243 39.876 38.460 0.287 0.000 1.337 318 Y HN -0.074 nan 8.280 nan 0.000 0.457 319 Q N 4.134 123.440 119.800 -0.822 0.000 2.438 319 Q HA 0.463 4.803 4.340 -0.000 0.000 0.272 319 Q C -2.245 173.409 176.000 -0.577 0.000 0.994 319 Q CA -0.519 54.967 55.803 -0.527 0.000 0.887 319 Q CB 2.328 30.896 28.738 -0.284 0.000 1.432 319 Q HN 0.850 nan 8.270 nan 0.000 0.392 320 D N 0.462 120.695 120.400 -0.279 0.000 3.158 320 D HA 0.219 4.859 4.640 -0.000 0.000 0.314 320 D C -0.157 176.091 176.300 -0.087 0.000 1.308 320 D CA -0.251 53.688 54.000 -0.103 0.000 1.001 320 D CB 0.153 41.028 40.800 0.125 0.000 1.389 320 D HN 0.392 nan 8.370 nan 0.000 0.595 321 D N -1.603 118.724 120.400 -0.122 0.000 2.277 321 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 321 D C 1.118 177.185 176.300 -0.388 0.000 0.962 321 D CA 0.958 54.791 54.000 -0.277 0.000 0.865 321 D CB 0.153 40.722 40.800 -0.385 0.000 0.939 321 D HN 0.372 nan 8.370 nan 0.000 0.510 322 H N -0.322 118.772 119.070 0.040 0.000 2.506 322 H HA 0.229 4.784 4.556 -0.000 0.000 0.289 322 H C 1.483 176.769 175.328 -0.069 0.000 1.009 322 H CA 0.347 56.391 56.048 -0.006 0.000 1.303 322 H CB 1.534 31.298 29.762 0.004 0.000 1.453 322 H HN 0.191 nan 8.280 nan 0.000 0.526 326 V N 3.198 123.047 119.914 -0.109 0.000 2.630 326 V HA 0.557 4.677 4.120 -0.000 0.000 0.305 326 V C 0.076 176.135 176.094 -0.059 0.000 1.046 326 V CA -0.665 61.591 62.300 -0.072 0.000 0.934 326 V CB 2.270 34.042 31.823 -0.084 0.000 1.003 326 V HN 0.882 nan 8.190 nan 0.000 0.451 327 N N 3.533 122.216 118.700 -0.029 0.000 2.801 327 N HA 0.141 4.881 4.740 -0.000 0.000 0.235 327 N C -0.269 175.232 175.510 -0.015 0.000 1.069 327 N CA -0.261 52.782 53.050 -0.012 0.000 0.946 327 N CB 0.338 38.845 38.487 0.034 0.000 1.212 327 N HN 0.674 nan 8.380 nan 0.000 0.509 328 K N 3.684 124.057 120.400 -0.044 0.000 2.412 328 K HA 0.169 4.489 4.320 -0.000 0.000 0.281 328 K C -2.242 174.360 176.600 0.002 0.000 1.027 328 K CA -1.072 55.191 56.287 -0.040 0.000 0.989 328 K CB 0.565 33.026 32.500 -0.065 0.000 0.935 328 K HN 0.372 nan 8.250 nan 0.000 0.475 329 P HA 0.011 nan 4.420 nan 0.000 0.281 329 P C -0.799 176.523 177.300 0.036 0.000 1.249 329 P CA -0.508 62.611 63.100 0.032 0.000 0.810 329 P CB 1.418 33.127 31.700 0.014 0.000 1.008 330 S N 0.443 116.178 115.700 0.059 0.000 2.549 330 S HA 0.396 4.866 4.470 -0.000 0.000 0.283 330 S C 1.380 175.997 174.600 0.028 0.000 1.320 330 S CA 1.180 59.410 58.200 0.050 0.000 1.058 330 S CB -1.238 62.000 63.200 0.063 0.000 0.882 330 S HN 0.870 nan 8.310 nan 0.000 0.498 331 G N 2.784 111.600 108.800 0.026 0.000 2.232 331 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 331 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 331 G C -0.256 174.714 174.900 0.117 0.000 0.996 331 G CA 0.110 45.240 45.100 0.050 0.000 0.626 331 G HN 0.946 nan 8.290 nan 0.000 0.509 332 L N 2.283 123.549 121.223 0.072 0.000 2.282 332 L HA 0.780 5.120 4.340 -0.000 0.000 0.288 332 L C 0.544 177.459 176.870 0.075 0.000 1.033 332 L CA -0.940 53.954 54.840 0.090 0.000 0.807 332 L CB 1.056 43.110 42.059 -0.008 0.000 1.209 332 L HN 0.190 nan 8.230 nan 0.000 0.423 333 L N 3.862 125.159 121.223 0.123 0.000 2.467 333 L HA 0.141 4.481 4.340 -0.000 0.000 0.270 333 L C 1.423 178.284 176.870 -0.016 0.000 1.205 333 L CA 0.099 54.948 54.840 0.015 0.000 0.828 333 L CB 0.823 42.865 42.059 -0.028 0.000 1.101 333 L HN 0.811 nan 8.230 nan 0.000 0.479 334 S N 0.704 116.378 115.700 -0.043 0.000 2.388 334 S HA 0.030 4.500 4.470 -0.000 0.000 0.223 334 S C 0.224 174.787 174.600 -0.062 0.000 1.034 334 S CA 0.393 58.550 58.200 -0.071 0.000 0.963 334 S CB 0.230 63.370 63.200 -0.100 0.000 0.827 334 S HN 0.513 nan 8.310 nan 0.000 0.481 335 V N -0.461 119.426 119.914 -0.046 0.000 3.001 335 V HA 0.621 4.741 4.120 -0.000 0.000 0.314 335 V C -3.025 173.061 176.094 -0.015 0.000 1.099 335 V CA -2.993 59.288 62.300 -0.031 0.000 0.989 335 V CB 1.417 33.221 31.823 -0.032 0.000 1.040 335 V HN -0.089 nan 8.190 nan 0.000 0.434 336 P HA 0.219 nan 4.420 nan 0.000 0.268 336 P C 0.317 177.627 177.300 0.016 0.000 1.204 336 P CA 0.690 63.804 63.100 0.023 0.000 0.768 336 P CB 0.798 32.518 31.700 0.032 0.000 0.842 337 G N 2.560 111.376 108.800 0.027 0.000 2.563 337 G HA2 0.118 4.078 3.960 -0.000 0.000 0.283 337 G HA3 0.118 4.078 3.960 -0.000 0.000 0.283 337 G C 0.971 175.903 174.900 0.054 0.000 1.309 337 G CA -0.541 44.576 45.100 0.029 0.000 1.022 337 G HN 0.505 nan 8.290 nan 0.000 0.501 338 R N -0.944 119.590 120.500 0.056 0.000 2.070 338 R HA 0.052 4.392 4.340 -0.000 0.000 0.227 338 R C 1.044 177.355 176.300 0.017 0.000 1.147 338 R CA 0.434 56.556 56.100 0.036 0.000 0.924 338 R CB -0.661 29.657 30.300 0.029 0.000 0.827 338 R HN 0.401 nan 8.270 nan 0.000 0.431 339 L N 1.109 122.326 121.223 -0.010 0.000 2.506 339 L HA -0.013 4.327 4.340 -0.000 0.000 0.281 339 L C 2.064 178.886 176.870 -0.080 0.000 1.228 339 L CA 0.607 55.387 54.840 -0.100 0.000 0.850 339 L CB 0.634 42.529 42.059 -0.274 0.000 1.110 339 L HN 0.555 nan 8.230 nan 0.000 0.496 340 E N 2.131 122.294 120.200 -0.060 0.000 2.209 340 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 340 E C 1.553 178.149 176.600 -0.007 0.000 0.993 340 E CA 1.626 58.016 56.400 -0.016 0.000 0.819 340 E CB -0.558 29.136 29.700 -0.010 0.000 0.745 340 E HN 0.840 nan 8.360 nan 0.000 0.477 341 E N -0.646 119.499 120.200 -0.092 0.000 2.478 341 E HA 0.031 4.381 4.350 -0.000 0.000 0.198 341 E C 0.731 177.422 176.600 0.152 0.000 1.046 341 E CA 0.848 57.223 56.400 -0.041 0.000 0.870 341 E CB -0.054 29.553 29.700 -0.156 0.000 0.818 341 E HN 0.864 nan 8.360 nan 0.000 0.527 342 H N -0.568 118.556 119.070 0.091 0.000 2.475 342 H HA 0.266 4.822 4.556 -0.000 0.000 0.276 342 H C 0.867 176.231 175.328 0.059 0.000 1.126 342 H CA -0.397 55.664 56.048 0.021 0.000 1.023 342 H CB 0.642 30.304 29.762 -0.167 0.000 1.669 342 H HN -0.111 nan 8.280 nan 0.000 0.573 343 K N 0.440 120.967 120.400 0.213 0.000 2.186 343 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 343 K C 0.412 177.098 176.600 0.144 0.000 1.052 343 K CA 0.323 56.692 56.287 0.137 0.000 0.965 343 K CB 0.076 32.634 32.500 0.097 0.000 0.746 343 K HN 0.284 nan 8.250 nan 0.000 0.457 344 D N 2.136 122.659 120.400 0.204 0.000 2.434 344 D HA 0.046 4.686 4.640 -0.000 0.000 0.252 344 D C -0.376 176.008 176.300 0.141 0.000 1.185 344 D CA 0.378 54.454 54.000 0.127 0.000 0.886 344 D CB 0.484 41.328 40.800 0.073 0.000 1.148 344 D HN 0.168 nan 8.370 nan 0.000 0.483 345 S N 1.347 117.053 115.700 0.010 0.000 2.636 345 S HA 0.398 4.868 4.470 -0.000 0.000 0.266 345 S C -0.393 174.140 174.600 -0.111 0.000 1.147 345 S CA -1.006 57.187 58.200 -0.012 0.000 0.815 345 S CB 0.247 63.452 63.200 0.009 0.000 1.119 345 S HN 0.172 nan 8.310 nan 0.000 0.470 349 R N 0.869 121.300 120.500 -0.115 0.000 2.115 349 R HA 0.338 4.678 4.340 -0.000 0.000 0.230 349 R C 2.148 178.494 176.300 0.077 0.000 1.111 349 R CA 1.581 57.533 56.100 -0.247 0.000 0.976 349 R CB -0.369 29.313 30.300 -1.029 0.000 0.870 349 R HN 0.461 nan 8.270 nan 0.000 0.445 350 I N 0.859 121.451 120.570 0.036 0.000 2.286 350 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 350 I C 2.103 178.382 176.117 0.271 0.000 1.104 350 I CA 1.236 62.633 61.300 0.162 0.000 1.397 350 I CB -0.217 37.810 38.000 0.045 0.000 1.072 350 I HN 0.203 nan 8.210 nan 0.000 0.417 351 Q N 0.304 120.208 119.800 0.173 0.000 2.291 351 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 351 Q C 2.178 178.268 176.000 0.150 0.000 0.976 351 Q CA 0.883 56.781 55.803 0.158 0.000 0.875 351 Q CB -0.273 28.526 28.738 0.101 0.000 0.927 351 Q HN 0.423 nan 8.270 nan 0.000 0.450 352 R N 0.992 121.609 120.500 0.195 0.000 2.105 352 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 352 R C 0.790 177.124 176.300 0.057 0.000 1.135 352 R CA 1.695 57.890 56.100 0.159 0.000 0.967 352 R CB 0.175 30.642 30.300 0.278 0.000 0.861 352 R HN 0.267 nan 8.270 nan 0.000 0.442 353 D N -1.721 118.711 120.400 0.052 0.000 2.407 353 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 353 D C -0.542 175.339 176.300 -0.699 0.000 1.083 353 D CA 0.392 54.218 54.000 -0.290 0.000 0.844 353 D CB 0.686 41.314 40.800 -0.288 0.000 0.967 353 D HN 0.217 nan 8.370 nan 0.000 0.506 354 Y N -0.490 119.842 120.300 0.054 0.000 2.516 354 Y HA 0.257 4.807 4.550 -0.000 0.000 0.329 354 Y C -2.094 173.825 175.900 0.032 0.000 1.095 354 Y CA -1.651 56.469 58.100 0.033 0.000 1.213 354 Y CB 1.314 39.790 38.460 0.027 0.000 1.109 354 Y HN -0.172 nan 8.280 nan 0.000 0.630 355 P HA -0.234 nan 4.420 nan 0.000 0.219 355 P C 1.584 178.931 177.300 0.077 0.000 1.144 355 P CA 2.289 65.433 63.100 0.073 0.000 0.806 355 P CB 0.336 32.058 31.700 0.037 0.000 0.771 356 Q N -1.259 118.596 119.800 0.092 0.000 2.365 356 Q HA 0.458 4.798 4.340 -0.000 0.000 0.203 356 Q C 1.056 177.102 176.000 0.077 0.000 0.929 356 Q CA 0.574 56.422 55.803 0.076 0.000 0.948 356 Q CB -0.910 27.872 28.738 0.073 0.000 1.043 356 Q HN 0.350 nan 8.270 nan 0.000 0.505 357 A N 0.797 123.674 122.820 0.094 0.000 2.371 357 A HA 0.581 4.900 4.320 -0.000 0.000 0.257 357 A C -0.135 177.474 177.584 0.042 0.000 1.089 357 A CA -0.190 51.885 52.037 0.064 0.000 0.794 357 A CB 0.651 19.693 19.000 0.070 0.000 1.029 357 A HN 0.325 nan 8.150 nan 0.000 0.488 358 E N 0.438 120.652 120.200 0.025 0.000 2.356 358 E HA 0.385 4.735 4.350 -0.000 0.000 0.275 358 E C -0.639 175.964 176.600 0.006 0.000 0.904 358 E CA -0.328 56.082 56.400 0.017 0.000 0.757 358 E CB 2.133 31.845 29.700 0.020 0.000 1.232 358 E HN 0.760 nan 8.360 nan 0.000 0.442 359 S N -0.162 115.535 115.700 -0.005 0.000 2.580 359 S HA 0.243 4.713 4.470 -0.000 0.000 0.274 359 S C 1.028 175.623 174.600 -0.009 0.000 1.329 359 S CA -0.221 57.970 58.200 -0.015 0.000 1.036 359 S CB 1.017 64.193 63.200 -0.039 0.000 0.919 359 S HN 0.400 nan 8.310 nan 0.000 0.515 360 V N -1.286 118.633 119.914 0.008 0.000 3.572 360 V HA 0.417 4.537 4.120 -0.000 0.000 0.260 360 V C 0.221 176.199 176.094 -0.193 0.000 1.324 360 V CA 0.667 62.947 62.300 -0.033 0.000 1.068 360 V CB -1.801 30.042 31.823 0.034 0.000 0.837 360 V HN 1.168 nan 8.190 nan 0.000 0.450 361 H N -0.495 118.337 119.070 -0.395 0.000 2.981 361 H HA 0.849 5.405 4.556 -0.000 0.000 0.327 361 H C -1.139 174.044 175.328 -0.241 0.000 1.342 361 H CA -1.357 54.392 56.048 -0.498 0.000 1.123 361 H CB 1.457 30.637 29.762 -0.970 0.000 1.851 361 H HN 0.137 nan 8.280 nan 0.000 0.531 362 R N 0.968 121.287 120.500 -0.301 0.000 2.673 362 R HA 0.435 4.775 4.340 -0.000 0.000 0.281 362 R C -1.654 174.537 176.300 -0.182 0.000 0.991 362 R CA -1.053 54.891 56.100 -0.259 0.000 0.896 362 R CB 2.220 32.444 30.300 -0.127 0.000 1.201 362 R HN 0.259 nan 8.270 nan 0.000 0.457 363 L N 1.636 122.765 121.223 -0.158 0.000 2.344 363 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 363 L C 0.185 177.056 176.870 0.002 0.000 1.035 363 L CA -0.219 54.597 54.840 -0.040 0.000 0.807 363 L CB 1.041 43.071 42.059 -0.048 0.000 1.237 363 L HN 0.525 nan 8.230 nan 0.000 0.442 367 T N 2.237 116.808 114.554 0.028 0.000 2.910 367 T HA 0.537 4.887 4.350 -0.000 0.000 0.293 367 T C 0.452 175.210 174.700 0.096 0.000 1.015 367 T CA 0.670 62.829 62.100 0.098 0.000 1.094 367 T CB 1.187 70.136 68.868 0.134 0.000 0.968 367 T HN 0.891 nan 8.240 nan 0.000 0.521 368 S N 0.545 116.338 115.700 0.155 0.000 2.638 368 S HA 0.970 5.440 4.470 -0.000 0.000 0.302 368 S C 0.090 174.650 174.600 -0.066 0.000 1.096 368 S CA -0.139 58.144 58.200 0.139 0.000 0.953 368 S CB 1.893 65.279 63.200 0.310 0.000 1.107 368 S HN 1.415 nan 8.310 nan 0.000 0.503 369 G N -0.409 108.299 108.800 -0.153 0.000 2.331 369 G HA2 0.120 4.080 3.960 -0.000 0.000 0.479 369 G HA3 0.120 4.080 3.960 -0.000 0.000 0.479 369 G C -1.014 173.734 174.900 -0.255 0.000 1.262 369 G CA -0.521 44.300 45.100 -0.466 0.000 1.029 369 G HN 1.514 nan 8.290 nan 0.000 0.487 370 V N 0.917 120.666 119.914 -0.275 0.000 2.493 370 V HA 0.414 4.534 4.120 -0.000 0.000 0.292 370 V C 0.866 176.914 176.094 -0.078 0.000 1.016 370 V CA 0.902 63.123 62.300 -0.133 0.000 1.097 370 V CB 0.590 32.367 31.823 -0.076 0.000 0.947 370 V HN 0.878 nan 8.190 nan 0.000 0.479 371 I N 5.552 126.088 120.570 -0.057 0.000 2.571 371 I HA 0.562 4.732 4.170 -0.000 0.000 0.289 371 I C -0.840 175.319 176.117 0.070 0.000 1.115 371 I CA -0.636 60.654 61.300 -0.017 0.000 1.045 371 I CB 2.050 39.918 38.000 -0.219 0.000 1.238 371 I HN 0.442 nan 8.210 nan 0.000 0.424 372 V N 8.109 128.237 119.914 0.356 0.000 2.539 372 V HA 0.614 4.734 4.120 -0.000 0.000 0.292 372 V C -0.786 175.364 176.094 0.093 0.000 1.045 372 V CA -0.021 62.316 62.300 0.062 0.000 0.945 372 V CB 1.825 33.623 31.823 -0.042 0.000 0.993 372 V HN 0.529 nan 8.190 nan 0.000 0.464 373 V N 6.019 125.921 119.914 -0.021 0.000 2.656 373 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 373 V C 0.288 176.361 176.094 -0.036 0.000 1.051 373 V CA -0.413 61.875 62.300 -0.019 0.000 0.893 373 V CB 1.722 33.513 31.823 -0.054 0.000 0.999 373 V HN 1.123 nan 8.190 nan 0.000 0.426 374 A N 3.877 126.690 122.820 -0.012 0.000 2.327 374 A HA 0.713 5.033 4.320 -0.000 0.000 0.283 374 A C 0.502 178.081 177.584 -0.008 0.000 1.127 374 A CA -0.272 51.761 52.037 -0.007 0.000 0.810 374 A CB 0.461 19.469 19.000 0.014 0.000 1.066 374 A HN 0.908 nan 8.150 nan 0.000 0.492 375 L N 1.200 122.421 121.223 -0.004 0.000 2.590 375 L HA 0.150 4.490 4.340 -0.000 0.000 0.227 375 L C 0.898 177.798 176.870 0.049 0.000 1.099 375 L CA 0.752 55.595 54.840 0.005 0.000 0.872 375 L CB -0.040 41.990 42.059 -0.048 0.000 1.088 375 L HN 0.904 nan 8.230 nan 0.000 0.479 376 T N -5.130 109.459 114.554 0.059 0.000 2.901 376 T HA 0.294 4.644 4.350 -0.000 0.000 0.293 376 T C 0.406 175.143 174.700 0.061 0.000 1.084 376 T CA -0.736 61.407 62.100 0.072 0.000 1.008 376 T CB 2.708 71.641 68.868 0.109 0.000 1.170 376 T HN -0.277 nan 8.240 nan 0.000 0.509 377 K N 0.833 121.267 120.400 0.056 0.000 2.148 377 K HA 0.210 4.530 4.320 -0.000 0.000 0.204 377 K C 2.255 178.882 176.600 0.044 0.000 1.050 377 K CA 1.671 57.985 56.287 0.045 0.000 0.942 377 K CB -0.998 31.526 32.500 0.041 0.000 0.724 377 K HN 0.723 nan 8.250 nan 0.000 0.446 378 A N 0.434 123.287 122.820 0.054 0.000 1.873 378 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 378 A C 2.360 179.966 177.584 0.036 0.000 1.186 378 A CA 1.801 53.865 52.037 0.046 0.000 0.616 378 A CB -1.024 18.011 19.000 0.057 0.000 0.823 378 A HN 0.370 nan 8.150 nan 0.000 0.442 379 A N -0.338 122.511 122.820 0.049 0.000 1.902 379 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 379 A C 2.052 179.647 177.584 0.019 0.000 1.181 379 A CA 1.804 53.854 52.037 0.023 0.000 0.623 379 A CB -0.559 18.468 19.000 0.047 0.000 0.818 379 A HN 0.667 nan 8.150 nan 0.000 0.443 380 E N -0.075 120.144 120.200 0.030 0.000 2.038 380 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 380 E C 2.283 178.904 176.600 0.035 0.000 1.000 380 E CA 1.376 57.795 56.400 0.031 0.000 0.803 380 E CB -0.167 29.551 29.700 0.030 0.000 0.750 380 E HN 0.617 nan 8.360 nan 0.000 0.448 381 R N 0.147 120.666 120.500 0.031 0.000 2.091 381 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 381 R C 2.476 178.795 176.300 0.031 0.000 1.136 381 R CA 1.610 57.729 56.100 0.030 0.000 0.959 381 R CB -0.296 30.019 30.300 0.026 0.000 0.856 381 R HN 0.167 nan 8.270 nan 0.000 0.437 382 E N 1.311 121.524 120.200 0.022 0.000 2.047 382 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 382 E C 1.873 178.486 176.600 0.021 0.000 0.987 382 E CA 1.282 57.689 56.400 0.012 0.000 0.799 382 E CB -0.298 29.398 29.700 -0.006 0.000 0.752 382 E HN 0.250 nan 8.360 nan 0.000 0.449 383 L N 0.243 121.486 121.223 0.034 0.000 2.046 383 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 383 L C 2.559 179.545 176.870 0.193 0.000 1.077 383 L CA 1.511 56.398 54.840 0.079 0.000 0.747 383 L CB -0.348 41.767 42.059 0.093 0.000 0.896 383 L HN 0.119 nan 8.230 nan 0.000 0.432 384 K N -0.458 120.032 120.400 0.151 0.000 2.209 384 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 384 K C 2.206 178.891 176.600 0.141 0.000 1.048 384 K CA 0.859 57.245 56.287 0.165 0.000 0.940 384 K CB -0.121 32.426 32.500 0.078 0.000 0.729 384 K HN 0.223 nan 8.250 nan 0.000 0.451 385 R N 1.551 122.101 120.500 0.082 0.000 2.075 385 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 385 R C 2.010 178.331 176.300 0.036 0.000 1.126 385 R CA 1.510 57.639 56.100 0.050 0.000 0.963 385 R CB -0.018 30.297 30.300 0.024 0.000 0.858 385 R HN 0.246 nan 8.270 nan 0.000 0.435 386 Q N -0.514 119.290 119.800 0.006 0.000 2.061 386 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 386 Q C 2.004 177.929 176.000 -0.125 0.000 0.984 386 Q CA 2.139 57.886 55.803 -0.094 0.000 0.846 386 Q CB -0.191 28.433 28.738 -0.189 0.000 0.902 386 Q HN 0.331 nan 8.270 nan 0.000 0.421 387 F N 0.243 120.172 119.950 -0.036 0.000 2.171 387 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 387 F C 2.564 178.359 175.800 -0.008 0.000 1.090 387 F CA 1.140 59.123 58.000 -0.027 0.000 1.293 387 F CB -0.096 38.887 39.000 -0.029 0.000 1.013 387 F HN -0.001 nan 8.300 nan 0.000 0.486 388 R N 0.550 121.151 120.500 0.168 0.000 2.120 388 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 388 R C 1.202 177.534 176.300 0.054 0.000 1.123 388 R CA 1.280 57.438 56.100 0.097 0.000 0.975 388 R CB -0.085 30.258 30.300 0.072 0.000 0.866 388 R HN 0.143 nan 8.270 nan 0.000 0.446 389 E N 0.632 120.848 120.200 0.027 0.000 2.437 389 E HA 0.021 4.371 4.350 -0.000 0.000 0.189 389 E C -0.213 176.379 176.600 -0.014 0.000 1.054 389 E CA -0.070 56.331 56.400 0.002 0.000 0.874 389 E CB 0.198 29.890 29.700 -0.013 0.000 1.011 389 E HN 0.228 nan 8.360 nan 0.000 0.474 390 R N 0.437 120.933 120.500 -0.007 0.000 3.405 390 R HA -0.235 4.105 4.340 -0.000 0.000 0.258 390 R C 0.646 176.903 176.300 -0.070 0.000 1.030 390 R CA 0.691 56.778 56.100 -0.021 0.000 0.691 390 R CB -1.621 28.684 30.300 0.008 0.000 1.093 390 R HN 0.315 nan 8.270 nan 0.000 0.448 391 E N -0.131 119.991 120.200 -0.130 0.000 2.122 391 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 391 E C -1.533 174.953 176.600 -0.190 0.000 0.977 391 E CA 0.222 56.538 56.400 -0.141 0.000 0.820 391 E CB -0.064 29.554 29.700 -0.137 0.000 0.770 391 E HN 0.359 nan 8.360 nan 0.000 0.462 392 P HA 0.012 nan 4.420 nan 0.000 0.269 392 P C -0.832 176.373 177.300 -0.158 0.000 1.215 392 P CA 0.336 63.234 63.100 -0.336 0.000 0.780 392 P CB 0.566 31.829 31.700 -0.728 0.000 0.898 393 K N 2.482 122.827 120.400 -0.091 0.000 2.339 393 K HA 0.357 4.677 4.320 -0.000 0.000 0.264 393 K C -0.304 176.315 176.600 0.033 0.000 0.986 393 K CA -0.394 55.882 56.287 -0.018 0.000 0.866 393 K CB 1.561 34.050 32.500 -0.019 0.000 1.103 393 K HN 0.359 nan 8.250 nan 0.000 0.441 394 K N 2.048 122.506 120.400 0.097 0.000 2.206 394 K HA 0.283 4.603 4.320 -0.000 0.000 0.264 394 K C -0.460 176.261 176.600 0.203 0.000 0.967 394 K CA -0.567 55.828 56.287 0.181 0.000 0.844 394 K CB 1.898 34.589 32.500 0.319 0.000 1.099 394 K HN 0.422 nan 8.250 nan 0.000 0.441 395 Q N 2.984 122.875 119.800 0.152 0.000 2.304 395 Q HA 0.339 4.679 4.340 -0.000 0.000 0.270 395 Q C -1.718 174.363 176.000 0.134 0.000 1.035 395 Q CA -0.683 55.220 55.803 0.168 0.000 0.781 395 Q CB 1.076 29.862 28.738 0.079 0.000 1.261 395 Q HN 0.506 nan 8.270 nan 0.000 0.444 396 Y N 0.906 121.252 120.300 0.077 0.000 2.598 396 Y HA 0.722 5.272 4.550 -0.000 0.000 0.340 396 Y C -0.778 175.193 175.900 0.120 0.000 1.038 396 Y CA -0.899 57.258 58.100 0.096 0.000 1.100 396 Y CB 2.227 40.749 38.460 0.103 0.000 1.281 396 Y HN 0.435 nan 8.280 nan 0.000 0.488 397 V N 1.381 121.496 119.914 0.335 0.000 2.709 397 V HA 0.954 5.074 4.120 -0.000 0.000 0.308 397 V C -1.273 175.084 176.094 0.439 0.000 1.062 397 V CA -0.457 62.014 62.300 0.285 0.000 0.901 397 V CB 1.393 33.312 31.823 0.160 0.000 1.003 397 V HN 0.953 nan 8.190 nan 0.000 0.425 398 A N 6.325 129.366 122.820 0.369 0.000 2.594 398 A HA 0.916 5.235 4.320 -0.000 0.000 0.291 398 A C -1.015 176.698 177.584 0.215 0.000 1.105 398 A CA -0.907 51.323 52.037 0.322 0.000 0.694 398 A CB 1.954 21.065 19.000 0.186 0.000 1.291 398 A HN 0.787 nan 8.150 nan 0.000 0.410 399 R N -0.041 120.491 120.500 0.053 0.000 2.494 399 R HA 0.624 4.964 4.340 -0.000 0.000 0.305 399 R C -0.708 175.615 176.300 0.039 0.000 0.959 399 R CA -0.581 55.544 56.100 0.042 0.000 0.864 399 R CB 1.994 32.288 30.300 -0.010 0.000 1.159 399 R HN 0.832 nan 8.270 nan 0.000 0.446 400 V N -0.814 119.154 119.914 0.090 0.000 3.046 400 V HA 0.584 4.704 4.120 -0.000 0.000 0.316 400 V C -0.506 175.734 176.094 0.242 0.000 1.104 400 V CA -1.171 61.224 62.300 0.158 0.000 1.006 400 V CB 2.202 34.121 31.823 0.160 0.000 1.058 400 V HN 0.843 nan 8.190 nan 0.000 0.440 401 W N 2.936 124.307 121.300 0.118 0.000 2.266 401 W HA 0.562 5.222 4.660 -0.000 0.000 0.317 401 W C 0.450 177.111 176.519 0.236 0.000 1.310 401 W CA 1.219 58.638 57.345 0.123 0.000 1.207 401 W CB 0.519 30.012 29.460 0.057 0.000 1.199 401 W HN 1.548 nan 8.180 nan 0.000 0.544 402 G N 4.092 112.600 108.800 -0.487 0.000 2.725 402 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 402 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 402 G C -1.375 173.720 174.900 0.325 0.000 1.357 402 G CA -0.641 44.324 45.100 -0.225 0.000 0.866 402 G HN 0.908 nan 8.290 nan 0.000 0.548 403 H N 0.864 120.029 119.070 0.158 0.000 2.718 403 H HA 0.421 4.977 4.556 -0.000 0.000 0.295 403 H C -2.266 173.064 175.328 0.003 0.000 1.051 403 H CA -1.696 54.452 56.048 0.167 0.000 1.260 403 H CB 1.423 31.257 29.762 0.120 0.000 1.403 403 H HN 0.291 nan 8.280 nan 0.000 0.488 404 P HA -0.034 nan 4.420 nan 0.000 0.268 404 P C -0.739 176.618 177.300 0.096 0.000 1.205 404 P CA 0.037 62.838 63.100 -0.498 0.000 0.771 404 P CB 0.833 32.247 31.700 -0.475 0.000 0.858 405 S N 1.971 117.751 115.700 0.133 0.000 2.572 405 S HA 0.618 5.088 4.470 -0.000 0.000 0.274 405 S C -2.603 172.104 174.600 0.178 0.000 1.150 405 S CA -1.284 57.024 58.200 0.181 0.000 0.944 405 S CB 0.570 63.847 63.200 0.128 0.000 1.071 405 S HN 0.303 nan 8.310 nan 0.000 0.479 406 P HA 0.308 nan 4.420 nan 0.000 0.269 406 P C 0.969 178.389 177.300 0.200 0.000 1.215 406 P CA -0.399 62.789 63.100 0.147 0.000 0.780 406 P CB 0.517 32.267 31.700 0.084 0.000 0.898 407 A N 0.906 123.823 122.820 0.162 0.000 2.121 407 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 407 A C 0.986 178.552 177.584 -0.031 0.000 1.154 407 A CA 1.079 53.203 52.037 0.146 0.000 0.679 407 A CB -0.488 18.599 19.000 0.145 0.000 0.795 407 A HN 0.784 nan 8.150 nan 0.000 0.458 408 E N -2.028 118.063 120.200 -0.180 0.000 2.308 408 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 408 E C -0.302 175.943 176.600 -0.592 0.000 0.890 408 E CA -0.098 56.033 56.400 -0.449 0.000 0.754 408 E CB 1.546 31.111 29.700 -0.226 0.000 1.207 408 E HN 0.330 nan 8.360 nan 0.000 0.426 409 G N 1.952 110.154 108.800 -0.997 0.000 2.428 409 G HA2 0.436 4.396 3.960 -0.000 0.000 0.305 409 G HA3 0.436 4.396 3.960 -0.000 0.000 0.305 409 G C -2.166 172.548 174.900 -0.310 0.000 1.260 409 G CA -0.579 44.200 45.100 -0.536 0.000 0.853 409 G HN 0.529 nan 8.290 nan 0.000 0.480 410 L N -0.086 121.148 121.223 0.020 0.000 2.431 410 L HA 0.832 5.172 4.340 -0.000 0.000 0.266 410 L C -1.074 175.878 176.870 0.137 0.000 0.978 410 L CA -0.770 54.132 54.840 0.103 0.000 0.822 410 L CB 2.304 44.384 42.059 0.035 0.000 1.310 410 L HN 0.514 nan 8.230 nan 0.000 0.409 411 V N 3.418 123.380 119.914 0.081 0.000 2.384 411 V HA 0.560 4.680 4.120 -0.000 0.000 0.287 411 V C 0.334 176.284 176.094 -0.240 0.000 1.020 411 V CA 0.323 62.543 62.300 -0.135 0.000 0.850 411 V CB 1.098 32.732 31.823 -0.315 0.000 0.987 411 V HN 0.904 nan 8.190 nan 0.000 0.436 412 D N 5.050 125.342 120.400 -0.181 0.000 2.696 412 D HA 0.506 5.146 4.640 -0.000 0.000 0.269 412 D C 0.121 176.372 176.300 -0.082 0.000 1.319 412 D CA -0.318 53.631 54.000 -0.084 0.000 0.826 412 D CB 0.205 41.005 40.800 0.000 0.000 1.086 412 D HN 0.529 nan 8.370 nan 0.000 0.481 413 L N 1.446 122.537 121.223 -0.220 0.000 2.360 413 L HA 0.337 4.677 4.340 -0.000 0.000 0.276 413 L C -1.903 174.964 176.870 -0.005 0.000 1.121 413 L CA -1.629 53.127 54.840 -0.141 0.000 0.845 413 L CB 0.935 42.885 42.059 -0.182 0.000 1.143 413 L HN 0.151 nan 8.230 nan 0.000 0.452 414 P HA 0.164 nan 4.420 nan 0.000 0.268 414 P C -0.925 176.316 177.300 -0.099 0.000 1.205 414 P CA 0.034 63.082 63.100 -0.087 0.000 0.771 414 P CB 1.062 32.694 31.700 -0.114 0.000 0.858 415 L N 2.913 124.101 121.223 -0.057 0.000 2.354 415 L HA 0.683 5.023 4.340 -0.000 0.000 0.264 415 L C -0.025 176.811 176.870 -0.057 0.000 1.008 415 L CA -1.016 53.782 54.840 -0.070 0.000 0.819 415 L CB 2.075 44.077 42.059 -0.095 0.000 1.339 415 L HN 0.291 nan 8.230 nan 0.000 0.420 416 I N 0.538 121.079 120.570 -0.049 0.000 2.918 416 I HA 0.424 4.594 4.170 -0.000 0.000 0.301 416 I C -0.629 175.480 176.117 -0.014 0.000 1.312 416 I CA -0.519 60.764 61.300 -0.029 0.000 1.007 416 I CB 1.826 39.815 38.000 -0.018 0.000 1.281 416 I HN 0.800 nan 8.210 nan 0.000 0.440 417 C N 2.573 121.876 119.300 0.006 0.000 2.601 417 C HA 0.542 5.002 4.460 -0.000 0.000 0.409 417 C C 0.396 175.433 174.990 0.079 0.000 1.293 417 C CA -0.471 58.567 59.018 0.033 0.000 2.101 417 C CB 0.302 28.096 27.740 0.090 0.000 2.639 417 C HN 0.790 nan 8.230 nan 0.000 0.592 418 D N 2.232 122.664 120.400 0.052 0.000 2.563 418 D HA 0.039 4.679 4.640 -0.000 0.000 0.222 418 D C 1.014 177.359 176.300 0.076 0.000 1.145 418 D CA -0.665 53.369 54.000 0.057 0.000 1.001 418 D CB -0.361 40.447 40.800 0.012 0.000 1.049 418 D HN 0.853 nan 8.370 nan 0.000 0.515 419 W N 3.048 124.312 121.300 -0.060 0.000 2.277 419 W HA -0.254 4.406 4.660 -0.000 0.000 0.327 419 W C -1.141 175.341 176.519 -0.061 0.000 1.284 419 W CA 1.331 58.640 57.345 -0.060 0.000 1.277 419 W CB -1.051 28.381 29.460 -0.046 0.000 1.141 419 W HN 0.415 nan 8.180 nan 0.000 0.482 420 P HA -0.134 nan 4.420 nan 0.000 0.219 420 P C 0.519 177.702 177.300 -0.194 0.000 1.146 420 P CA 1.761 64.795 63.100 -0.110 0.000 0.808 420 P CB -0.235 31.456 31.700 -0.014 0.000 0.779 421 N N -0.649 117.942 118.700 -0.181 0.000 2.328 421 N HA 0.068 4.808 4.740 -0.000 0.000 0.247 421 N C 0.022 175.349 175.510 -0.305 0.000 1.165 421 N CA -0.143 52.775 53.050 -0.219 0.000 0.873 421 N CB 0.099 38.486 38.487 -0.166 0.000 1.125 421 N HN 0.316 nan 8.380 nan 0.000 0.513 422 R N 1.315 121.588 120.500 -0.377 0.000 2.697 422 R HA 0.073 4.413 4.340 -0.000 0.000 0.265 422 R C -1.538 174.529 176.300 -0.389 0.000 1.009 422 R CA -0.471 55.383 56.100 -0.410 0.000 1.099 422 R CB -0.251 29.648 30.300 -0.668 0.000 0.965 422 R HN -0.053 nan 8.270 nan 0.000 0.428 423 P HA -0.008 nan 4.420 nan 0.000 0.249 423 P C -0.661 176.454 177.300 -0.308 0.000 1.241 423 P CA 0.277 63.208 63.100 -0.281 0.000 0.781 423 P CB 0.332 31.957 31.700 -0.124 0.000 1.088 424 K N 0.714 120.874 120.400 -0.400 0.000 2.414 424 K HA 0.091 4.411 4.320 -0.000 0.000 0.272 424 K C 0.799 177.383 176.600 -0.028 0.000 0.993 424 K CA 0.159 56.316 56.287 -0.218 0.000 0.964 424 K CB 0.322 32.623 32.500 -0.331 0.000 0.925 424 K HN 0.151 nan 8.250 nan 0.000 0.487 425 Q N 1.804 121.714 119.800 0.182 0.000 2.418 425 Q HA 0.454 4.794 4.340 -0.000 0.000 0.276 425 Q C -0.620 175.442 176.000 0.104 0.000 1.081 425 Q CA -0.719 55.123 55.803 0.064 0.000 0.864 425 Q CB 2.235 30.957 28.738 -0.026 0.000 1.384 425 Q HN 0.670 nan 8.270 nan 0.000 0.467 426 K N -2.311 118.101 120.400 0.019 0.000 2.597 426 K HA 0.501 4.821 4.320 -0.000 0.000 0.282 426 K C -1.196 175.384 176.600 -0.033 0.000 0.975 426 K CA -0.790 55.504 56.287 0.012 0.000 0.867 426 K CB 0.865 33.389 32.500 0.041 0.000 1.465 426 K HN 0.223 nan 8.250 nan 0.000 0.417 427 V N 0.993 120.881 119.914 -0.044 0.000 2.614 427 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 427 V C -0.455 175.571 176.094 -0.114 0.000 1.049 427 V CA -0.206 62.030 62.300 -0.107 0.000 1.038 427 V CB 0.882 32.633 31.823 -0.120 0.000 0.980 427 V HN 0.824 nan 8.190 nan 0.000 0.481 428 C N 5.427 124.616 119.300 -0.185 0.000 2.833 428 C HA 0.462 4.922 4.460 -0.000 0.000 0.383 428 C C 0.480 175.397 174.990 -0.122 0.000 1.058 428 C CA -0.744 58.218 59.018 -0.092 0.000 1.259 428 C CB 0.084 27.811 27.740 -0.022 0.000 1.726 428 C HN 0.900 nan 8.230 nan 0.000 0.484 429 Y N 1.805 122.116 120.300 0.018 0.000 2.561 429 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 429 Y C 2.254 178.161 175.900 0.012 0.000 1.141 429 Y CA 1.323 59.432 58.100 0.015 0.000 1.303 429 Y CB 0.164 38.632 38.460 0.013 0.000 1.015 429 Y HN 0.702 nan 8.280 nan 0.000 0.547 430 E N -1.240 119.046 120.200 0.143 0.000 2.190 430 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 430 E C 1.883 178.511 176.600 0.046 0.000 0.978 430 E CA 1.301 57.752 56.400 0.085 0.000 0.839 430 E CB -0.202 29.539 29.700 0.068 0.000 0.787 430 E HN 0.686 nan 8.360 nan 0.000 0.473 431 T N -3.330 111.241 114.554 0.029 0.000 3.080 431 T HA 0.293 4.643 4.350 -0.000 0.000 0.280 431 T C 1.156 175.851 174.700 -0.007 0.000 0.926 431 T CA 0.254 62.358 62.100 0.008 0.000 0.883 431 T CB 0.506 69.375 68.868 0.001 0.000 1.194 431 T HN 0.292 nan 8.240 nan 0.000 0.541 432 G N 1.779 110.568 108.800 -0.018 0.000 2.554 432 G HA2 0.422 4.382 3.960 -0.000 0.000 0.238 432 G HA3 0.422 4.382 3.960 -0.000 0.000 0.238 432 G C -0.564 174.320 174.900 -0.026 0.000 1.259 432 G CA -0.454 44.622 45.100 -0.039 0.000 0.843 432 G HN 0.389 nan 8.290 nan 0.000 0.582 433 K N 2.351 122.735 120.400 -0.027 0.000 2.143 433 K HA 0.436 4.756 4.320 -0.000 0.000 0.272 433 K C -2.122 174.474 176.600 -0.006 0.000 1.001 433 K CA -1.396 54.882 56.287 -0.014 0.000 0.915 433 K CB 1.679 34.169 32.500 -0.017 0.000 1.047 433 K HN 0.621 nan 8.250 nan 0.000 0.458 434 P HA 0.177 nan 4.420 nan 0.000 0.265 434 P C -1.110 176.211 177.300 0.035 0.000 1.193 434 P CA 0.102 63.216 63.100 0.024 0.000 0.765 434 P CB 0.624 32.341 31.700 0.028 0.000 0.823 435 A N 3.459 126.322 122.820 0.072 0.000 2.455 435 A HA 0.536 4.856 4.320 -0.000 0.000 0.300 435 A C -0.913 176.795 177.584 0.207 0.000 1.040 435 A CA -0.543 51.561 52.037 0.112 0.000 0.697 435 A CB 1.692 20.737 19.000 0.076 0.000 1.265 435 A HN 0.507 nan 8.150 nan 0.000 0.407 436 Q N 0.950 120.856 119.800 0.178 0.000 2.304 436 Q HA 0.572 4.912 4.340 -0.000 0.000 0.270 436 Q C -1.380 174.727 176.000 0.178 0.000 1.035 436 Q CA -0.405 55.496 55.803 0.163 0.000 0.781 436 Q CB 2.582 31.374 28.738 0.090 0.000 1.261 436 Q HN 0.681 nan 8.270 nan 0.000 0.444 437 T N 2.119 116.798 114.554 0.209 0.000 2.841 437 T HA 0.315 4.665 4.350 -0.000 0.000 0.285 437 T C -0.674 174.134 174.700 0.179 0.000 0.991 437 T CA -0.622 61.602 62.100 0.207 0.000 0.966 437 T CB 1.367 70.433 68.868 0.330 0.000 0.962 437 T HN 0.352 nan 8.240 nan 0.000 0.438 438 E N 2.256 122.542 120.200 0.143 0.000 2.216 438 E HA 0.528 4.878 4.350 -0.000 0.000 0.279 438 E C -1.066 175.640 176.600 0.177 0.000 0.997 438 E CA -0.824 55.643 56.400 0.111 0.000 0.817 438 E CB 1.348 31.076 29.700 0.048 0.000 1.096 438 E HN 0.710 nan 8.360 nan 0.000 0.393 439 Y N -0.618 119.697 120.300 0.025 0.000 2.553 439 Y HA 0.614 5.164 4.550 -0.000 0.000 0.347 439 Y C -1.009 174.892 175.900 0.001 0.000 1.019 439 Y CA -1.105 57.007 58.100 0.019 0.000 1.032 439 Y CB 1.784 40.254 38.460 0.017 0.000 1.284 439 Y HN 0.385 nan 8.280 nan 0.000 0.466 440 E N 2.687 122.930 120.200 0.072 0.000 2.294 440 E HA 0.420 4.770 4.350 -0.000 0.000 0.272 440 E C -1.842 174.773 176.600 0.026 0.000 0.896 440 E CA -0.741 55.634 56.400 -0.042 0.000 0.802 440 E CB 2.453 32.116 29.700 -0.061 0.000 1.267 440 E HN 0.740 nan 8.360 nan 0.000 0.406 441 V N 4.613 124.518 119.914 -0.015 0.000 2.572 441 V HA 0.026 4.146 4.120 -0.000 0.000 0.291 441 V C 1.297 177.272 176.094 -0.198 0.000 1.039 441 V CA 0.210 62.413 62.300 -0.161 0.000 1.055 441 V CB 1.054 32.635 31.823 -0.402 0.000 0.969 441 V HN 0.657 nan 8.190 nan 0.000 0.482 442 V N 1.123 120.931 119.914 -0.177 0.000 3.661 442 V HA 0.449 4.569 4.120 -0.000 0.000 0.271 442 V C 0.396 176.390 176.094 -0.166 0.000 1.315 442 V CA 0.441 62.662 62.300 -0.131 0.000 1.072 442 V CB -0.030 31.757 31.823 -0.061 0.000 0.830 442 V HN 0.905 nan 8.190 nan 0.000 0.443 443 E N -0.237 119.805 120.200 -0.263 0.000 2.397 443 E HA 0.370 4.720 4.350 -0.000 0.000 0.293 443 E C -2.130 174.253 176.600 -0.361 0.000 0.930 443 E CA -0.669 55.589 56.400 -0.236 0.000 0.793 443 E CB 1.683 31.323 29.700 -0.101 0.000 1.259 443 E HN 0.372 nan 8.360 nan 0.000 0.406 444 Y N 2.036 122.214 120.300 -0.204 0.000 2.404 444 Y HA 0.544 5.094 4.550 -0.000 0.000 0.344 444 Y C 0.577 176.317 175.900 -0.268 0.000 0.970 444 Y CA -0.522 57.304 58.100 -0.457 0.000 1.180 444 Y CB 1.665 39.790 38.460 -0.558 0.000 1.138 444 Y HN 0.571 nan 8.280 nan 0.000 0.510 445 A N 2.081 124.884 122.820 -0.028 0.000 2.302 445 A HA 0.625 4.945 4.320 -0.000 0.000 0.285 445 A C 1.110 178.807 177.584 0.188 0.000 1.105 445 A CA -0.004 52.083 52.037 0.085 0.000 0.816 445 A CB 0.617 19.664 19.000 0.078 0.000 1.067 445 A HN 0.927 nan 8.150 nan 0.000 0.489 446 A N 0.764 123.653 122.820 0.117 0.000 2.119 446 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 446 A C 1.031 178.650 177.584 0.058 0.000 1.153 446 A CA 1.513 53.607 52.037 0.095 0.000 0.692 446 A CB -0.382 18.652 19.000 0.056 0.000 0.799 446 A HN 0.822 nan 8.150 nan 0.000 0.458 447 D N -1.443 118.990 120.400 0.055 0.000 2.434 447 D HA 0.023 4.663 4.640 -0.000 0.000 0.232 447 D C 0.227 176.489 176.300 -0.065 0.000 1.166 447 D CA -0.173 53.832 54.000 0.009 0.000 0.830 447 D CB -1.039 39.780 40.800 0.031 0.000 0.960 447 D HN 0.200 nan 8.370 nan 0.000 0.497 448 N N 0.022 118.672 118.700 -0.082 0.000 2.758 448 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 448 N C -1.158 174.197 175.510 -0.259 0.000 1.076 448 N CA 1.350 54.201 53.050 -0.332 0.000 0.696 448 N CB -1.534 36.615 38.487 -0.564 0.000 0.979 448 N HN 0.616 nan 8.380 nan 0.000 0.550 449 T N -3.188 111.425 114.554 0.099 0.000 2.864 449 T HA 0.903 5.253 4.350 -0.000 0.000 0.299 449 T C -0.636 174.164 174.700 0.167 0.000 1.166 449 T CA -0.274 61.891 62.100 0.109 0.000 1.007 449 T CB 2.103 71.020 68.868 0.083 0.000 1.219 449 T HN 0.682 nan 8.240 nan 0.000 0.506 450 A N 1.138 124.015 122.820 0.096 0.000 2.498 450 A HA 0.851 5.171 4.320 -0.000 0.000 0.298 450 A C -0.634 176.941 177.584 -0.016 0.000 1.075 450 A CA -1.074 50.944 52.037 -0.031 0.000 0.714 450 A CB 1.740 20.681 19.000 -0.098 0.000 1.299 450 A HN 1.009 nan 8.150 nan 0.000 0.407 451 R N 1.252 121.719 120.500 -0.056 0.000 2.294 451 R HA 0.644 4.984 4.340 -0.000 0.000 0.319 451 R C -1.643 174.648 176.300 -0.015 0.000 0.984 451 R CA -0.205 55.904 56.100 0.014 0.000 0.861 451 R CB 1.097 31.412 30.300 0.025 0.000 1.104 451 R HN 0.515 nan 8.270 nan 0.000 0.451 452 V N 4.775 124.720 119.914 0.051 0.000 2.656 452 V HA 0.354 4.474 4.120 -0.000 0.000 0.307 452 V C -0.412 175.749 176.094 0.112 0.000 1.051 452 V CA -0.948 61.389 62.300 0.062 0.000 0.893 452 V CB 2.049 33.916 31.823 0.074 0.000 0.999 452 V HN 0.486 nan 8.190 nan 0.000 0.426 453 V N 5.882 125.856 119.914 0.101 0.000 2.407 453 V HA 0.477 4.597 4.120 -0.000 0.000 0.278 453 V C -0.202 175.981 176.094 0.149 0.000 1.037 453 V CA -0.233 62.137 62.300 0.118 0.000 0.900 453 V CB 1.285 33.151 31.823 0.073 0.000 0.983 453 V HN 0.616 nan 8.190 nan 0.000 0.459 454 L N 5.650 126.984 121.223 0.184 0.000 2.346 454 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 454 L C -0.185 176.797 176.870 0.187 0.000 1.007 454 L CA -0.630 54.319 54.840 0.181 0.000 0.818 454 L CB 1.993 44.141 42.059 0.147 0.000 1.284 454 L HN 0.500 nan 8.230 nan 0.000 0.424 455 K N 3.771 124.260 120.400 0.147 0.000 2.621 455 K HA 0.339 4.659 4.320 -0.000 0.000 0.233 455 K C -2.657 174.009 176.600 0.109 0.000 0.972 455 K CA -1.565 54.805 56.287 0.138 0.000 0.988 455 K CB 1.764 34.325 32.500 0.103 0.000 1.187 455 K HN 0.226 nan 8.250 nan 0.000 0.471 456 P HA 0.102 nan 4.420 nan 0.000 0.282 456 P C 0.328 177.678 177.300 0.084 0.000 1.274 456 P CA -0.372 62.763 63.100 0.058 0.000 0.770 456 P CB 0.891 32.579 31.700 -0.020 0.000 0.867 457 I N 1.925 122.542 120.570 0.078 0.000 2.339 457 I HA -0.022 4.148 4.170 -0.000 0.000 0.245 457 I C 1.705 177.864 176.117 0.071 0.000 1.096 457 I CA 1.283 62.625 61.300 0.070 0.000 1.408 457 I CB -1.675 36.362 38.000 0.062 0.000 1.092 457 I HN 0.315 nan 8.210 nan 0.000 0.423 458 T N -0.662 113.930 114.554 0.065 0.000 2.814 458 T HA 0.548 4.898 4.350 -0.000 0.000 0.284 458 T C 0.734 175.467 174.700 0.054 0.000 0.998 458 T CA -0.210 61.924 62.100 0.056 0.000 0.935 458 T CB 1.431 70.324 68.868 0.041 0.000 1.167 458 T HN 0.315 nan 8.240 nan 0.000 0.545 459 G N 0.291 109.119 108.800 0.047 0.000 4.885 459 G HA2 0.305 4.265 3.960 -0.000 0.000 0.263 459 G HA3 0.305 4.265 3.960 -0.000 0.000 0.263 459 G C 0.144 175.045 174.900 0.001 0.000 1.168 459 G CA -0.686 44.440 45.100 0.044 0.000 0.906 459 G HN 0.447 nan 8.290 nan 0.000 0.575 460 R N 0.580 121.058 120.500 -0.037 0.000 2.641 460 R HA 0.282 4.622 4.340 -0.000 0.000 0.269 460 R C 0.270 176.529 176.300 -0.068 0.000 1.074 460 R CA -0.244 55.819 56.100 -0.060 0.000 1.133 460 R CB 0.645 30.890 30.300 -0.091 0.000 1.029 460 R HN 0.203 nan 8.270 nan 0.000 0.488 461 S N 1.699 117.355 115.700 -0.074 0.000 2.563 461 S HA -0.029 4.441 4.470 -0.000 0.000 0.294 461 S C 0.467 175.050 174.600 -0.027 0.000 1.279 461 S CA 0.164 58.315 58.200 -0.083 0.000 1.069 461 S CB -0.234 62.833 63.200 -0.223 0.000 0.828 461 S HN 0.745 nan 8.310 nan 0.000 0.497 462 H N -0.516 118.531 119.070 -0.039 0.000 2.971 462 H HA -0.276 4.280 4.556 -0.000 0.000 0.281 462 H C 1.665 176.872 175.328 -0.201 0.000 1.131 462 H CA 0.790 56.806 56.048 -0.053 0.000 1.166 462 H CB -0.948 28.847 29.762 0.056 0.000 1.311 462 H HN 0.756 nan 8.280 nan 0.000 0.349 463 Q N 1.229 120.952 119.800 -0.129 0.000 2.062 463 Q HA -0.199 4.141 4.340 -0.000 0.000 0.209 463 Q C 2.178 177.962 176.000 -0.361 0.000 0.996 463 Q CA 2.142 57.738 55.803 -0.345 0.000 0.859 463 Q CB -0.035 28.517 28.738 -0.310 0.000 0.920 463 Q HN 0.720 nan 8.270 nan 0.000 0.415 464 L N -0.296 120.788 121.223 -0.233 0.000 2.093 464 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 464 L C 2.643 179.443 176.870 -0.117 0.000 1.085 464 L CA 1.239 55.982 54.840 -0.162 0.000 0.755 464 L CB -0.321 41.604 42.059 -0.222 0.000 0.904 464 L HN 0.197 nan 8.230 nan 0.000 0.435 465 R N -0.735 119.679 120.500 -0.144 0.000 2.090 465 R HA -0.074 4.266 4.340 -0.000 0.000 0.228 465 R C 2.213 178.334 176.300 -0.298 0.000 1.110 465 R CA 0.918 56.929 56.100 -0.149 0.000 0.973 465 R CB -0.307 29.939 30.300 -0.090 0.000 0.869 465 R HN 0.148 nan 8.270 nan 0.000 0.440 466 V N 0.205 119.875 119.914 -0.405 0.000 2.407 466 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 466 V C 1.253 177.291 176.094 -0.093 0.000 1.041 466 V CA 1.056 63.113 62.300 -0.405 0.000 1.040 466 V CB -0.497 31.088 31.823 -0.396 0.000 0.671 466 V HN 0.323 nan 8.190 nan 0.000 0.455 470 A N 0.845 123.673 122.820 0.013 0.000 1.986 470 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 470 A C 1.917 179.515 177.584 0.025 0.000 1.171 470 A CA 2.264 54.312 52.037 0.018 0.000 0.640 470 A CB -0.913 18.096 19.000 0.015 0.000 0.811 470 A HN 0.475 nan 8.150 nan 0.000 0.451 471 L N -1.554 119.691 121.223 0.036 0.000 2.610 471 L HA 0.141 4.481 4.340 -0.000 0.000 0.232 471 L C 1.672 178.585 176.870 0.073 0.000 1.149 471 L CA 0.563 55.453 54.840 0.084 0.000 0.872 471 L CB -0.306 41.811 42.059 0.097 0.000 0.992 471 L HN 0.630 nan 8.230 nan 0.000 0.447 472 G N -0.101 108.683 108.800 -0.026 0.000 2.141 472 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.231 472 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.231 472 G C -0.071 174.597 174.900 -0.387 0.000 0.984 472 G CA -0.196 44.789 45.100 -0.191 0.000 0.660 472 G HN 0.581 nan 8.290 nan 0.000 0.525 473 H N 0.855 119.993 119.070 0.113 0.000 2.348 473 H HA 0.396 4.952 4.556 -0.000 0.000 0.232 473 H C -2.294 173.111 175.328 0.129 0.000 1.419 473 H CA -1.191 54.955 56.048 0.162 0.000 1.416 473 H CB 1.228 31.044 29.762 0.090 0.000 1.510 473 H HN 0.268 nan 8.280 nan 0.000 0.507 474 P HA -0.013 nan 4.420 nan 0.000 0.269 474 P C 0.367 177.753 177.300 0.144 0.000 1.209 474 P CA 0.015 63.192 63.100 0.128 0.000 0.776 474 P CB 1.500 33.247 31.700 0.078 0.000 0.876 475 I N 2.361 122.987 120.570 0.094 0.000 2.648 475 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 475 I C 1.223 177.364 176.117 0.039 0.000 1.153 475 I CA -0.269 61.067 61.300 0.060 0.000 1.426 475 I CB -0.086 37.929 38.000 0.025 0.000 1.381 475 I HN 0.163 nan 8.210 nan 0.000 0.571 476 L N 5.876 127.114 121.223 0.026 0.000 2.525 476 L HA 0.084 4.424 4.340 -0.000 0.000 0.278 476 L C 1.429 178.264 176.870 -0.058 0.000 1.218 476 L CA 0.464 55.310 54.840 0.009 0.000 0.878 476 L CB -0.144 41.916 42.059 0.001 0.000 1.127 476 L HN 1.038 nan 8.230 nan 0.000 0.492 477 G N 1.358 110.127 108.800 -0.053 0.000 2.162 477 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 477 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 477 G C 0.249 175.090 174.900 -0.099 0.000 0.976 477 G CA 0.175 45.227 45.100 -0.081 0.000 0.655 477 G HN 0.761 nan 8.290 nan 0.000 0.533 478 D N 0.398 120.753 120.400 -0.075 0.000 2.349 478 D HA 0.230 4.870 4.640 -0.000 0.000 0.266 478 D C 1.848 178.066 176.300 -0.137 0.000 1.293 478 D CA -0.278 53.672 54.000 -0.083 0.000 0.926 478 D CB 0.255 41.074 40.800 0.031 0.000 1.090 478 D HN 0.490 nan 8.370 nan 0.000 0.502 479 R N 2.789 123.130 120.500 -0.265 0.000 2.152 479 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 479 R C 1.625 177.789 176.300 -0.228 0.000 1.117 479 R CA 1.104 57.024 56.100 -0.300 0.000 0.981 479 R CB 0.079 30.108 30.300 -0.453 0.000 0.870 479 R HN 0.525 nan 8.270 nan 0.000 0.451 480 F N -2.267 117.487 119.950 -0.325 0.000 2.437 480 F HA 0.051 4.578 4.527 -0.000 0.000 0.288 480 F C 1.056 176.424 175.800 -0.720 0.000 1.085 480 F CA 0.170 57.799 58.000 -0.618 0.000 1.430 480 F CB 0.360 38.747 39.000 -1.021 0.000 1.120 480 F HN -0.040 nan 8.300 nan 0.000 0.556 481 Y N -0.422 119.952 120.300 0.123 0.000 2.453 481 Y HA 0.471 5.021 4.550 -0.000 0.000 0.247 481 Y C 0.812 176.708 175.900 -0.006 0.000 1.124 481 Y CA -0.564 57.569 58.100 0.054 0.000 1.243 481 Y CB 0.015 38.509 38.460 0.056 0.000 1.213 481 Y HN -0.173 nan 8.280 nan 0.000 0.523 482 A N 1.342 124.202 122.820 0.068 0.000 2.363 482 A HA 0.470 4.790 4.320 -0.000 0.000 0.270 482 A C 0.612 178.144 177.584 -0.086 0.000 1.121 482 A CA -0.349 51.679 52.037 -0.015 0.000 0.800 482 A CB 0.034 19.009 19.000 -0.043 0.000 1.052 482 A HN 0.311 nan 8.150 nan 0.000 0.493 483 S N 3.294 118.896 115.700 -0.163 0.000 2.600 483 S HA 0.296 4.766 4.470 -0.000 0.000 0.265 483 S C -1.383 173.064 174.600 -0.254 0.000 1.325 483 S CA -0.476 57.596 58.200 -0.214 0.000 1.002 483 S CB 0.199 63.214 63.200 -0.308 0.000 0.921 483 S HN 0.583 nan 8.310 nan 0.000 0.554 484 P HA -0.219 nan 4.420 nan 0.000 0.219 484 P C 1.197 178.355 177.300 -0.236 0.000 1.161 484 P CA 1.540 64.528 63.100 -0.186 0.000 0.909 484 P CB -0.013 31.600 31.700 -0.144 0.000 0.793 485 E N -0.488 119.483 120.200 -0.382 0.000 2.106 485 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 485 E C 2.221 178.572 176.600 -0.416 0.000 0.984 485 E CA 1.300 57.445 56.400 -0.425 0.000 0.806 485 E CB -0.841 28.468 29.700 -0.652 0.000 0.750 485 E HN 0.247 nan 8.360 nan 0.000 0.458 486 A N 1.329 123.795 122.820 -0.589 0.000 1.929 486 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 486 A C 2.208 179.736 177.584 -0.095 0.000 1.176 486 A CA 1.662 53.561 52.037 -0.230 0.000 0.628 486 A CB -0.340 18.516 19.000 -0.240 0.000 0.816 486 A HN 0.111 nan 8.150 nan 0.000 0.444 487 R N 0.495 120.912 120.500 -0.139 0.000 2.081 487 R HA 0.090 4.430 4.340 -0.000 0.000 0.235 487 R C 1.253 177.511 176.300 -0.070 0.000 1.131 487 R CA 1.295 57.339 56.100 -0.095 0.000 0.960 487 R CB -0.811 29.426 30.300 -0.104 0.000 0.856 487 R HN 0.443 nan 8.270 nan 0.000 0.436 491 P HA 0.056 nan 4.420 nan 0.000 0.237 491 P C 0.233 177.506 177.300 -0.044 0.000 1.178 491 P CA 0.678 63.759 63.100 -0.032 0.000 0.766 491 P CB 0.033 31.723 31.700 -0.015 0.000 0.876 492 R N -1.606 118.860 120.500 -0.057 0.000 2.764 492 R HA 0.553 4.893 4.340 -0.000 0.000 0.270 492 R C -1.033 175.209 176.300 -0.098 0.000 1.014 492 R CA -1.274 54.787 56.100 -0.064 0.000 0.904 492 R CB 0.190 30.475 30.300 -0.024 0.000 1.236 492 R HN -0.209 nan 8.270 nan 0.000 0.466 493 L N 1.653 122.816 121.223 -0.100 0.000 2.499 493 L HA 0.179 4.519 4.340 -0.000 0.000 0.273 493 L C -0.683 176.094 176.870 -0.156 0.000 1.195 493 L CA 0.368 55.141 54.840 -0.112 0.000 0.882 493 L CB 0.353 42.360 42.059 -0.088 0.000 1.133 493 L HN 0.608 nan 8.230 nan 0.000 0.483 494 L N 7.127 128.175 121.223 -0.292 0.000 2.512 494 L HA 0.326 4.666 4.340 -0.000 0.000 0.247 494 L C -0.716 175.897 176.870 -0.428 0.000 1.204 494 L CA -0.240 54.145 54.840 -0.759 0.000 1.153 494 L CB 0.012 41.455 42.059 -1.027 0.000 1.415 494 L HN 0.510 nan 8.230 nan 0.000 0.406 495 L N 1.425 122.683 121.223 0.059 0.000 2.436 495 L HA 0.552 4.892 4.340 -0.000 0.000 0.268 495 L C -1.207 176.004 176.870 0.568 0.000 0.974 495 L CA -0.385 54.665 54.840 0.350 0.000 0.826 495 L CB 1.902 44.085 42.059 0.208 0.000 1.291 495 L HN 0.273 nan 8.230 nan 0.000 0.406 496 H N 3.593 122.950 119.070 0.478 0.000 2.877 496 H HA 0.757 5.312 4.556 -0.000 0.000 0.347 496 H C -1.004 174.295 175.328 -0.047 0.000 1.042 496 H CA -0.120 56.058 56.048 0.216 0.000 1.276 496 H CB 1.915 31.715 29.762 0.063 0.000 1.681 496 H HN 0.854 nan 8.280 nan 0.000 0.521 497 A N 5.199 127.566 122.820 -0.755 0.000 2.544 497 A HA 0.266 4.586 4.320 -0.000 0.000 0.301 497 A C 0.398 177.523 177.584 -0.765 0.000 1.368 497 A CA -0.318 51.021 52.037 -1.162 0.000 1.045 497 A CB -0.649 17.771 19.000 -0.967 0.000 1.129 497 A HN 0.825 nan 8.150 nan 0.000 0.540 501 T N 6.057 120.631 114.554 0.033 0.000 2.809 501 T HA 0.830 5.180 4.350 -0.000 0.000 0.284 501 T C -0.291 174.375 174.700 -0.056 0.000 0.992 501 T CA -0.139 61.950 62.100 -0.018 0.000 0.957 501 T CB 0.868 69.702 68.868 -0.056 0.000 0.942 501 T HN 0.676 nan 8.240 nan 0.000 0.439 502 I N -0.091 120.461 120.570 -0.030 0.000 3.466 502 I HA 0.875 5.045 4.170 -0.000 0.000 0.311 502 I C -0.562 175.523 176.117 -0.053 0.000 1.155 502 I CA -1.306 59.942 61.300 -0.086 0.000 0.959 502 I CB 2.293 40.255 38.000 -0.063 0.000 1.332 502 I HN 0.538 nan 8.210 nan 0.000 0.483 503 T N -1.509 113.011 114.554 -0.058 0.000 2.807 503 T HA 0.339 4.689 4.350 -0.000 0.000 0.279 503 T C -0.310 174.396 174.700 0.009 0.000 0.993 503 T CA -0.467 61.623 62.100 -0.016 0.000 0.970 503 T CB 0.930 69.784 68.868 -0.024 0.000 0.950 503 T HN 0.672 nan 8.240 nan 0.000 0.441 504 H N 3.720 122.776 119.070 -0.022 0.000 3.125 504 H HA 0.077 4.633 4.556 -0.000 0.000 0.310 504 H C -1.787 173.480 175.328 -0.101 0.000 0.980 504 H CA -1.082 54.936 56.048 -0.050 0.000 1.422 504 H CB 1.205 30.940 29.762 -0.046 0.000 1.432 504 H HN 0.413 nan 8.280 nan 0.000 0.577 505 P HA -0.109 nan 4.420 nan 0.000 0.219 505 P C 0.541 177.796 177.300 -0.075 0.000 1.146 505 P CA 1.995 65.033 63.100 -0.103 0.000 0.808 505 P CB 0.413 32.016 31.700 -0.162 0.000 0.779 506 A N -2.656 120.138 122.820 -0.044 0.000 1.999 506 A HA 0.112 4.432 4.320 -0.000 0.000 0.200 506 A C 1.782 179.362 177.584 -0.007 0.000 1.363 506 A CA 0.139 52.025 52.037 -0.253 0.000 0.844 506 A CB -0.999 17.438 19.000 -0.940 0.000 0.954 506 A HN 0.116 nan 8.150 nan 0.000 0.481 507 Y N -0.280 119.963 120.300 -0.095 0.000 2.519 507 Y HA 0.253 4.803 4.550 -0.000 0.000 0.287 507 Y C 2.066 177.944 175.900 -0.036 0.000 1.128 507 Y CA 0.134 58.148 58.100 -0.142 0.000 1.282 507 Y CB 0.214 38.481 38.460 -0.322 0.000 1.027 507 Y HN 0.459 nan 8.280 nan 0.000 0.551 508 G N 1.544 110.436 108.800 0.153 0.000 2.189 508 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 508 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 508 G C -0.136 174.809 174.900 0.076 0.000 0.975 508 G CA 0.412 45.567 45.100 0.090 0.000 0.644 508 G HN 0.511 nan 8.290 nan 0.000 0.537 509 N N 0.230 118.995 118.700 0.109 0.000 2.509 509 N HA 0.535 5.275 4.740 -0.000 0.000 0.287 509 N C 0.296 175.828 175.510 0.038 0.000 1.121 509 N CA 0.315 53.400 53.050 0.058 0.000 0.977 509 N CB 1.707 40.226 38.487 0.053 0.000 1.167 509 N HN 0.204 nan 8.380 nan 0.000 0.476 513 F N 2.563 122.476 119.950 -0.063 0.000 2.469 513 F HA 0.709 5.236 4.527 -0.000 0.000 0.332 513 F C 0.625 176.406 175.800 -0.033 0.000 1.103 513 F CA -0.873 57.101 58.000 -0.043 0.000 0.979 513 F CB 1.663 40.644 39.000 -0.033 0.000 1.137 513 F HN 0.177 nan 8.300 nan 0.000 0.463 514 K N 1.971 122.451 120.400 0.133 0.000 2.426 514 K HA 0.913 5.233 4.320 -0.000 0.000 0.251 514 K C -1.378 175.271 176.600 0.081 0.000 0.941 514 K CA -1.249 55.081 56.287 0.073 0.000 0.808 514 K CB 2.616 35.133 32.500 0.029 0.000 1.265 514 K HN 0.640 nan 8.250 nan 0.000 0.432 515 A N 3.037 125.904 122.820 0.078 0.000 2.599 515 A HA 0.390 4.710 4.320 -0.000 0.000 0.281 515 A C -2.705 174.983 177.584 0.173 0.000 1.137 515 A CA -1.433 50.675 52.037 0.117 0.000 0.767 515 A CB 0.564 19.643 19.000 0.131 0.000 1.266 515 A HN 0.433 nan 8.150 nan 0.000 0.420 516 P HA 0.271 nan 4.420 nan 0.000 0.266 516 P C 0.320 177.445 177.300 -0.293 0.000 1.195 516 P CA 0.331 63.388 63.100 -0.071 0.000 0.768 516 P CB 0.898 32.550 31.700 -0.079 0.000 0.838 517 A N 2.765 125.254 122.820 -0.550 0.000 2.445 517 A HA 0.092 4.412 4.320 -0.000 0.000 0.242 517 A C 0.979 178.122 177.584 -0.735 0.000 1.075 517 A CA -0.154 51.196 52.037 -1.144 0.000 0.777 517 A CB -0.212 17.994 19.000 -1.323 0.000 1.013 517 A HN 0.485 nan 8.150 nan 0.000 0.493 518 D N 0.184 120.196 120.400 -0.646 0.000 2.349 518 D HA 0.177 4.817 4.640 -0.000 0.000 0.224 518 D C 0.028 176.262 176.300 -0.111 0.000 1.029 518 D CA 0.863 54.710 54.000 -0.256 0.000 0.879 518 D CB -0.241 40.501 40.800 -0.097 0.000 0.906 518 D HN 0.500 nan 8.370 nan 0.000 0.528 519 F N 0.000 119.888 119.950 -0.103 0.000 2.286 519 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 519 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 519 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 519 F HN 0.000 nan 8.300 nan 0.000 0.574