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 1nkk_1_B DATA FIRST_RESID 305 DATA SEQUENCE EQQSQAVAPV YVGGFLARYD QSPDEARLLL PRDVVEHWLH AQXXXXXXXX DATA SEQUENCE VALPLNINHD DTAVVGHVAA MQSVRDGLFC LGCVTSPRFL EIVRRASEKS DATA SEQUENCE ELVSRGPVSP LQPDKVVEFL SGSYAGLSLS SRRCDXXXXX XXXXXXETTP DATA SEQUENCE FKHVALCSVG RRRGTLAVYG RDPEWVTQRF PDLTAADRDG LRAQWQRCGX DATA SEQUENCE XXXXXXGDPF RSDSYGLLGN SVDALYIRER LPKLRYDKQL VGVTERESYV DATA SEQUENCE KA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 305 E C 0.000 176.578 176.600 -0.036 0.000 1.382 305 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 305 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 306 Q N 1.185 120.961 119.800 -0.040 0.000 2.364 306 Q HA -0.063 4.277 4.340 -0.001 0.000 0.207 306 Q C 1.545 177.511 176.000 -0.057 0.000 0.970 306 Q CA 1.461 57.237 55.803 -0.046 0.000 0.888 306 Q CB -0.015 28.696 28.738 -0.046 0.000 0.951 306 Q HN 0.478 nan 8.270 nan 0.000 0.469 307 Q N 0.646 120.412 119.800 -0.057 0.000 2.163 307 Q HA -0.021 4.319 4.340 -0.001 0.000 0.198 307 Q C 2.229 178.192 176.000 -0.063 0.000 0.954 307 Q CA 1.019 56.781 55.803 -0.067 0.000 0.851 307 Q CB 0.091 28.790 28.738 -0.066 0.000 0.928 307 Q HN 0.345 nan 8.270 nan 0.000 0.459 308 S N 1.530 117.200 115.700 -0.049 0.000 2.365 308 S HA -0.235 4.235 4.470 -0.001 0.000 0.225 308 S C 1.994 176.568 174.600 -0.043 0.000 1.039 308 S CA 1.918 60.093 58.200 -0.042 0.000 1.033 308 S CB -0.097 63.085 63.200 -0.031 0.000 0.887 308 S HN 0.505 nan 8.310 nan 0.000 0.447 309 Q N -0.314 119.459 119.800 -0.045 0.000 2.432 309 Q HA 0.292 4.632 4.340 -0.001 0.000 0.205 309 Q C 2.009 177.972 176.000 -0.063 0.000 0.945 309 Q CA 0.834 56.609 55.803 -0.046 0.000 0.924 309 Q CB -0.258 28.455 28.738 -0.042 0.000 1.016 309 Q HN 0.553 nan 8.270 nan 0.000 0.503 310 A N 1.779 124.554 122.820 -0.074 0.000 1.930 310 A HA -0.018 4.301 4.320 -0.001 0.000 0.215 310 A C 2.046 179.570 177.584 -0.099 0.000 1.176 310 A CA 1.161 53.141 52.037 -0.095 0.000 0.632 310 A CB -0.343 18.594 19.000 -0.105 0.000 0.819 310 A HN 0.369 nan 8.150 nan 0.000 0.445 311 V N -2.775 117.086 119.914 -0.088 0.000 3.415 311 V HA 0.599 4.719 4.120 -0.001 0.000 0.325 311 V C 0.866 176.922 176.094 -0.063 0.000 1.313 311 V CA -0.445 61.802 62.300 -0.088 0.000 1.228 311 V CB -1.706 30.065 31.823 -0.086 0.000 1.131 311 V HN 0.510 nan 8.190 nan 0.000 0.433 312 A N 1.098 123.885 122.820 -0.055 0.000 2.346 312 A HA 0.663 4.983 4.320 -0.001 0.000 0.252 312 A C -1.979 175.581 177.584 -0.041 0.000 1.089 312 A CA -1.276 50.739 52.037 -0.036 0.000 0.797 312 A CB -0.423 18.561 19.000 -0.026 0.000 1.047 312 A HN 0.436 nan 8.150 nan 0.000 0.494 313 P HA 0.231 nan 4.420 nan 0.000 0.267 313 P C -0.993 176.251 177.300 -0.093 0.000 1.201 313 P CA 0.128 63.172 63.100 -0.092 0.000 0.775 313 P CB 0.391 32.017 31.700 -0.123 0.000 0.854 314 V N 3.176 123.010 119.914 -0.133 0.000 2.577 314 V HA 0.289 4.408 4.120 -0.001 0.000 0.303 314 V C -0.632 175.391 176.094 -0.118 0.000 1.042 314 V CA -0.559 61.722 62.300 -0.031 0.000 0.872 314 V CB 1.053 32.919 31.823 0.072 0.000 0.998 314 V HN 0.389 nan 8.190 nan 0.000 0.423 315 Y N 2.929 123.244 120.300 0.025 0.000 2.320 315 Y HA 0.657 5.207 4.550 -0.001 0.000 0.324 315 Y C 0.265 176.140 175.900 -0.041 0.000 1.190 315 Y CA -0.253 57.822 58.100 -0.043 0.000 1.215 315 Y CB 1.884 40.283 38.460 -0.101 0.000 1.221 315 Y HN 0.440 nan 8.280 nan 0.000 0.486 316 V N 2.280 122.178 119.914 -0.026 0.000 2.686 316 V HA 0.940 5.060 4.120 -0.001 0.000 0.306 316 V C -0.618 175.350 176.094 -0.211 0.000 1.065 316 V CA -0.162 61.972 62.300 -0.276 0.000 0.894 316 V CB 1.559 33.047 31.823 -0.559 0.000 1.004 316 V HN 0.861 nan 8.190 nan 0.000 0.424 317 G N 2.996 111.681 108.800 -0.192 0.000 2.642 317 G HA2 0.937 4.896 3.960 -0.001 0.000 0.293 317 G HA3 0.937 4.896 3.960 -0.001 0.000 0.293 317 G C -0.329 174.320 174.900 -0.418 0.000 1.341 317 G CA -0.315 44.608 45.100 -0.295 0.000 0.916 317 G HN 1.778 nan 8.290 nan 0.000 0.474 318 G N -1.417 106.652 108.800 -1.217 0.000 2.352 318 G HA2 0.440 4.399 3.960 -0.001 0.000 0.302 318 G HA3 0.440 4.399 3.960 -0.001 0.000 0.302 318 G C -1.365 172.767 174.900 -1.279 0.000 1.370 318 G CA -1.045 43.399 45.100 -1.093 0.000 0.918 318 G HN 0.577 nan 8.290 nan 0.000 0.610 319 F N 0.353 119.972 119.950 -0.552 0.000 2.412 319 F HA 0.435 4.961 4.527 -0.001 0.000 0.348 319 F C 1.824 177.485 175.800 -0.231 0.000 1.102 319 F CA -0.397 57.402 58.000 -0.334 0.000 1.196 319 F CB 1.287 40.206 39.000 -0.135 0.000 1.144 319 F HN 0.253 nan 8.300 nan 0.000 0.541 320 L N 2.444 123.653 121.223 -0.024 0.000 2.446 320 L HA 0.328 4.668 4.340 -0.001 0.000 0.219 320 L C 0.616 177.516 176.870 0.050 0.000 1.116 320 L CA 0.212 55.046 54.840 -0.011 0.000 0.844 320 L CB -0.203 41.834 42.059 -0.035 0.000 0.970 320 L HN 0.703 nan 8.230 nan 0.000 0.457 321 A N -0.191 122.660 122.820 0.051 0.000 2.594 321 A HA 0.624 4.944 4.320 -0.001 0.000 0.296 321 A C -1.033 176.442 177.584 -0.182 0.000 1.061 321 A CA -0.633 51.395 52.037 -0.016 0.000 0.689 321 A CB 1.322 20.331 19.000 0.016 0.000 1.280 321 A HN 0.009 nan 8.150 nan 0.000 0.406 322 R N 1.681 122.059 120.500 -0.205 0.000 2.388 322 R HA 0.334 4.674 4.340 -0.001 0.000 0.314 322 R C -0.320 175.863 176.300 -0.195 0.000 0.959 322 R CA -0.533 55.361 56.100 -0.344 0.000 0.851 322 R CB 0.732 30.875 30.300 -0.261 0.000 1.168 322 R HN 0.818 nan 8.270 nan 0.000 0.472 323 Y N 1.223 121.488 120.300 -0.057 0.000 2.241 323 Y HA -0.270 4.279 4.550 -0.000 0.000 0.286 323 Y C 1.924 177.805 175.900 -0.032 0.000 1.166 323 Y CA 1.596 59.676 58.100 -0.032 0.000 1.203 323 Y CB -0.280 38.165 38.460 -0.025 0.000 0.977 323 Y HN 0.599 nan 8.280 nan 0.000 0.529 324 D N -1.031 119.415 120.400 0.077 0.000 2.312 324 D HA -0.103 4.537 4.640 -0.001 0.000 0.211 324 D C 0.349 176.673 176.300 0.040 0.000 0.964 324 D CA 0.516 54.542 54.000 0.043 0.000 0.877 324 D CB -0.395 40.404 40.800 -0.001 0.000 0.924 324 D HN 0.211 nan 8.370 nan 0.000 0.515 325 Q N 0.281 120.103 119.800 0.035 0.000 2.257 325 Q HA 0.315 4.654 4.340 -0.001 0.000 0.255 325 Q C -0.768 175.264 176.000 0.054 0.000 0.920 325 Q CA -0.299 55.535 55.803 0.052 0.000 0.927 325 Q CB 2.008 30.782 28.738 0.060 0.000 1.229 325 Q HN 0.062 nan 8.270 nan 0.000 0.433 326 S N 4.465 120.194 115.700 0.047 0.000 2.422 326 S HA 0.405 4.875 4.470 -0.001 0.000 0.298 326 S C -1.793 172.826 174.600 0.032 0.000 1.118 326 S CA -1.222 57.002 58.200 0.039 0.000 1.083 326 S CB 0.455 63.672 63.200 0.029 0.000 0.971 326 S HN 0.360 nan 8.310 nan 0.000 0.478 327 P HA 0.151 nan 4.420 nan 0.000 0.273 327 P C -0.319 176.992 177.300 0.019 0.000 1.252 327 P CA -0.100 63.019 63.100 0.032 0.000 0.809 327 P CB 0.490 32.214 31.700 0.041 0.000 1.017 328 D N -1.804 118.605 120.400 0.015 0.000 2.360 328 D HA 0.055 4.694 4.640 -0.001 0.000 0.210 328 D C 0.570 176.877 176.300 0.013 0.000 1.047 328 D CA 0.564 54.569 54.000 0.008 0.000 0.854 328 D CB 0.579 41.380 40.800 0.001 0.000 0.936 328 D HN 0.554 nan 8.370 nan 0.000 0.514 329 E N -0.087 120.125 120.200 0.020 0.000 2.272 329 E HA 0.518 4.868 4.350 -0.001 0.000 0.269 329 E C 0.022 176.637 176.600 0.025 0.000 0.877 329 E CA -0.680 55.733 56.400 0.021 0.000 0.755 329 E CB 1.979 31.692 29.700 0.022 0.000 1.192 329 E HN -0.143 nan 8.360 nan 0.000 0.422 330 A N 4.137 126.971 122.820 0.022 0.000 2.125 330 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 330 A C 1.812 179.415 177.584 0.032 0.000 1.156 330 A CA 0.989 53.041 52.037 0.024 0.000 0.671 330 A CB -0.233 18.779 19.000 0.019 0.000 0.794 330 A HN 0.673 nan 8.150 nan 0.000 0.459 331 R N -0.880 119.639 120.500 0.033 0.000 2.313 331 R HA 0.251 4.591 4.340 -0.001 0.000 0.199 331 R C 0.855 177.186 176.300 0.052 0.000 0.958 331 R CA 0.194 56.319 56.100 0.040 0.000 1.047 331 R CB -0.108 30.211 30.300 0.032 0.000 0.955 331 R HN 0.509 nan 8.270 nan 0.000 0.481 332 L N 0.500 121.753 121.223 0.050 0.000 2.607 332 L HA 0.140 4.479 4.340 -0.001 0.000 0.228 332 L C -0.217 176.694 176.870 0.069 0.000 1.123 332 L CA -0.415 54.462 54.840 0.063 0.000 0.890 332 L CB 0.221 42.313 42.059 0.055 0.000 1.103 332 L HN 0.044 nan 8.230 nan 0.000 0.468 333 L N 1.222 122.479 121.223 0.057 0.000 2.525 333 L HA 0.017 4.357 4.340 -0.001 0.000 0.278 333 L C -0.238 176.664 176.870 0.053 0.000 1.218 333 L CA 0.918 55.788 54.840 0.050 0.000 0.878 333 L CB 0.615 42.693 42.059 0.031 0.000 1.127 333 L HN -0.031 nan 8.230 nan 0.000 0.492 334 L N 6.563 127.824 121.223 0.062 0.000 2.513 334 L HA 0.434 4.773 4.340 -0.001 0.000 0.256 334 L C -2.505 174.444 176.870 0.131 0.000 1.163 334 L CA -0.762 54.111 54.840 0.055 0.000 0.895 334 L CB 0.983 43.119 42.059 0.127 0.000 1.076 334 L HN 0.402 nan 8.230 nan 0.000 0.491 335 P HA 0.261 nan 4.420 nan 0.000 0.278 335 P C 0.416 177.554 177.300 -0.270 0.000 1.258 335 P CA -0.557 62.500 63.100 -0.072 0.000 0.811 335 P CB 1.266 32.894 31.700 -0.120 0.000 1.063 336 R N 0.871 120.870 120.500 -0.835 0.000 2.139 336 R HA -0.177 4.163 4.340 -0.001 0.000 0.243 336 R C 1.281 177.392 176.300 -0.315 0.000 1.145 336 R CA 2.253 57.853 56.100 -0.834 0.000 0.976 336 R CB -0.416 29.284 30.300 -1.000 0.000 0.866 336 R HN 0.467 nan 8.270 nan 0.000 0.449 337 D N 0.040 120.281 120.400 -0.264 0.000 2.092 337 D HA -0.160 4.480 4.640 -0.001 0.000 0.193 337 D C 2.026 178.226 176.300 -0.166 0.000 0.994 337 D CA 1.273 55.170 54.000 -0.170 0.000 0.828 337 D CB -0.663 40.045 40.800 -0.153 0.000 0.963 337 D HN 0.188 nan 8.370 nan 0.000 0.450 338 V N 1.271 121.018 119.914 -0.279 0.000 2.261 338 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 338 V C 2.911 178.651 176.094 -0.589 0.000 1.047 338 V CA 1.186 63.152 62.300 -0.556 0.000 1.015 338 V CB -0.625 30.725 31.823 -0.789 0.000 0.642 338 V HN 0.058 nan 8.190 nan 0.000 0.446 339 V N 0.298 120.053 119.914 -0.265 0.000 2.252 339 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 339 V C 2.449 178.682 176.094 0.231 0.000 1.056 339 V CA 2.413 64.782 62.300 0.115 0.000 1.022 339 V CB -0.812 31.195 31.823 0.307 0.000 0.641 339 V HN 0.641 nan 8.190 nan 0.000 0.445 340 E N -0.808 119.473 120.200 0.136 0.000 2.150 340 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 340 E C 2.180 178.931 176.600 0.251 0.000 0.985 340 E CA 1.342 57.848 56.400 0.175 0.000 0.814 340 E CB -0.257 29.497 29.700 0.091 0.000 0.752 340 E HN 0.743 nan 8.360 nan 0.000 0.466 341 H N 0.130 119.253 119.070 0.088 0.000 2.326 341 H HA -0.147 4.408 4.556 -0.001 0.000 0.301 341 H C 1.508 177.023 175.328 0.311 0.000 1.081 341 H CA 1.501 57.642 56.048 0.156 0.000 1.334 341 H CB -0.266 29.530 29.762 0.056 0.000 1.385 341 H HN 0.168 nan 8.280 nan 0.000 0.504 342 W N 0.930 122.207 121.300 -0.037 0.000 2.338 342 W HA -0.120 4.540 4.660 -0.001 0.000 0.304 342 W C 2.569 179.148 176.519 0.101 0.000 1.212 342 W CA 0.821 58.074 57.345 -0.153 0.000 1.264 342 W CB -1.156 28.122 29.460 -0.303 0.000 1.142 342 W HN 0.251 nan 8.180 nan 0.000 0.512 343 L N -0.859 120.690 121.223 0.543 0.000 2.012 343 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 343 L C 2.501 179.563 176.870 0.319 0.000 1.073 343 L CA 2.043 57.154 54.840 0.452 0.000 0.748 343 L CB -1.274 40.992 42.059 0.344 0.000 0.891 343 L HN 0.019 nan 8.230 nan 0.000 0.431 344 H N -0.036 119.146 119.070 0.187 0.000 2.518 344 H HA -0.062 4.494 4.556 -0.001 0.000 0.289 344 H C 1.864 177.253 175.328 0.101 0.000 1.051 344 H CA 0.916 57.047 56.048 0.138 0.000 1.280 344 H CB 0.176 30.032 29.762 0.156 0.000 1.380 344 H HN 0.318 nan 8.280 nan 0.000 0.566 345 A N 0.253 123.075 122.820 0.004 0.000 1.840 345 A HA -0.020 4.300 4.320 -0.001 0.000 0.214 345 A C 1.538 179.083 177.584 -0.064 0.000 1.198 345 A CA 0.602 52.567 52.037 -0.120 0.000 0.608 345 A CB -0.272 18.626 19.000 -0.170 0.000 0.839 345 A HN 0.533 nan 8.150 nan 0.000 0.443 356 A N 5.254 128.096 122.820 0.035 0.000 2.316 356 A HA 0.877 5.197 4.320 -0.001 0.000 0.284 356 A C -0.176 177.462 177.584 0.089 0.000 1.115 356 A CA -0.498 51.581 52.037 0.070 0.000 0.812 356 A CB 0.613 19.662 19.000 0.082 0.000 1.064 356 A HN 0.871 nan 8.150 nan 0.000 0.489 357 L N 3.600 124.884 121.223 0.102 0.000 2.455 357 L HA 0.204 4.544 4.340 -0.001 0.000 0.272 357 L C -1.654 175.286 176.870 0.118 0.000 1.174 357 L CA -1.284 53.621 54.840 0.109 0.000 0.869 357 L CB 0.332 42.448 42.059 0.094 0.000 1.130 357 L HN 0.545 nan 8.230 nan 0.000 0.474 358 P HA 0.089 nan 4.420 nan 0.000 0.272 358 P C -0.995 176.341 177.300 0.059 0.000 1.230 358 P CA -0.501 62.645 63.100 0.077 0.000 0.788 358 P CB 1.389 33.103 31.700 0.024 0.000 0.949 359 L N 2.873 124.094 121.223 -0.003 0.000 2.342 359 L HA 0.433 4.772 4.340 -0.001 0.000 0.276 359 L C -0.500 176.301 176.870 -0.115 0.000 0.997 359 L CA -0.377 54.429 54.840 -0.057 0.000 0.838 359 L CB 0.336 42.327 42.059 -0.113 0.000 1.224 359 L HN 0.418 nan 8.230 nan 0.000 0.416 360 N N 4.629 123.252 118.700 -0.128 0.000 2.545 360 N HA 0.527 5.267 4.740 -0.001 0.000 0.289 360 N C -1.088 174.266 175.510 -0.260 0.000 1.279 360 N CA -0.801 52.131 53.050 -0.198 0.000 0.824 360 N CB 1.101 39.464 38.487 -0.206 0.000 1.395 360 N HN 0.246 nan 8.380 nan 0.000 0.526 361 I N 1.323 121.715 120.570 -0.296 0.000 2.352 361 I HA 0.191 4.360 4.170 -0.001 0.000 0.290 361 I C 0.707 176.698 176.117 -0.210 0.000 1.036 361 I CA 0.010 61.092 61.300 -0.363 0.000 1.336 361 I CB -0.389 37.388 38.000 -0.372 0.000 1.407 361 I HN 0.919 nan 8.210 nan 0.000 0.497 362 N N 6.251 124.830 118.700 -0.202 0.000 2.708 362 N HA -0.291 4.449 4.740 -0.001 0.000 0.251 362 N C 0.311 175.814 175.510 -0.013 0.000 1.017 362 N CA 0.993 53.985 53.050 -0.096 0.000 0.742 362 N CB -0.976 37.529 38.487 0.030 0.000 0.943 362 N HN 0.740 nan 8.380 nan 0.000 0.539 363 H N -2.398 116.709 119.070 0.063 0.000 2.820 363 H HA -0.207 4.349 4.556 -0.001 0.000 0.295 363 H C -0.641 174.681 175.328 -0.009 0.000 1.187 363 H CA 1.304 57.430 56.048 0.129 0.000 1.144 363 H CB -1.537 28.345 29.762 0.200 0.000 1.354 363 H HN 0.562 nan 8.280 nan 0.000 0.395 364 D N 1.361 121.754 120.400 -0.012 0.000 2.396 364 D HA 0.079 4.719 4.640 -0.001 0.000 0.225 364 D C 0.858 177.080 176.300 -0.130 0.000 1.121 364 D CA -0.137 53.830 54.000 -0.054 0.000 0.853 364 D CB 0.438 41.201 40.800 -0.062 0.000 1.043 364 D HN 0.417 nan 8.370 nan 0.000 0.500 365 D N 0.800 121.125 120.400 -0.125 0.000 2.354 365 D HA -0.202 4.438 4.640 -0.001 0.000 0.216 365 D C 1.530 177.742 176.300 -0.146 0.000 0.970 365 D CA 1.113 55.022 54.000 -0.151 0.000 0.905 365 D CB -0.025 40.709 40.800 -0.110 0.000 0.903 365 D HN 0.376 nan 8.370 nan 0.000 0.508 366 T N -3.736 110.721 114.554 -0.161 0.000 3.040 366 T HA 0.409 4.759 4.350 -0.001 0.000 0.250 366 T C 1.213 175.691 174.700 -0.371 0.000 1.058 366 T CA -0.071 61.899 62.100 -0.217 0.000 0.988 366 T CB 0.297 69.050 68.868 -0.192 0.000 0.993 366 T HN 0.192 nan 8.240 nan 0.000 0.519 367 A N 1.460 124.099 122.820 -0.302 0.000 3.106 367 A HA 0.669 4.988 4.320 -0.001 0.000 0.306 367 A C 0.079 177.603 177.584 -0.099 0.000 1.192 367 A CA -0.508 51.340 52.037 -0.315 0.000 0.994 367 A CB -0.142 18.763 19.000 -0.158 0.000 1.107 367 A HN 0.351 nan 8.150 nan 0.000 0.585 368 V N 1.327 121.200 119.914 -0.069 0.000 2.455 368 V HA 0.149 4.269 4.120 -0.001 0.000 0.273 368 V C 1.239 177.363 176.094 0.051 0.000 1.045 368 V CA 0.540 62.812 62.300 -0.046 0.000 0.976 368 V CB 1.251 33.046 31.823 -0.048 0.000 0.993 368 V HN 0.684 nan 8.190 nan 0.000 0.475 369 V N 2.048 121.894 119.914 -0.113 0.000 3.276 369 V HA 0.847 4.966 4.120 -0.001 0.000 0.319 369 V C 0.579 176.609 176.094 -0.107 0.000 1.427 369 V CA 0.849 63.034 62.300 -0.192 0.000 1.102 369 V CB -0.142 31.257 31.823 -0.708 0.000 1.020 369 V HN 1.025 nan 8.190 nan 0.000 0.456 370 G N 0.206 108.971 108.800 -0.059 0.000 2.566 370 G HA2 0.412 4.372 3.960 -0.001 0.000 0.138 370 G HA3 0.412 4.372 3.960 -0.001 0.000 0.138 370 G C -0.970 173.953 174.900 0.038 0.000 1.133 370 G CA 0.039 45.123 45.100 -0.028 0.000 1.037 370 G HN 1.197 nan 8.290 nan 0.000 0.491 371 H N -1.663 117.381 119.070 -0.043 0.000 3.003 371 H HA 0.614 5.170 4.556 -0.000 0.000 0.327 371 H C -1.616 173.702 175.328 -0.016 0.000 1.353 371 H CA -0.596 55.441 56.048 -0.018 0.000 1.142 371 H CB 1.096 30.859 29.762 0.000 0.000 1.864 371 H HN 0.650 nan 8.280 nan 0.000 0.529 372 V N 1.356 121.298 119.914 0.048 0.000 2.461 372 V HA 0.388 4.507 4.120 -0.001 0.000 0.275 372 V C 1.254 177.458 176.094 0.183 0.000 1.047 372 V CA 0.339 62.645 62.300 0.009 0.000 0.955 372 V CB 0.613 32.438 31.823 0.004 0.000 0.988 372 V HN 0.983 nan 8.190 nan 0.000 0.471 373 A N 3.844 126.759 122.820 0.158 0.000 1.997 373 A HA 0.742 5.062 4.320 -0.001 0.000 0.212 373 A C 1.006 178.743 177.584 0.255 0.000 1.178 373 A CA 0.844 53.066 52.037 0.308 0.000 0.698 373 A CB 0.189 19.410 19.000 0.369 0.000 0.842 373 A HN 1.171 nan 8.150 nan 0.000 0.458 374 A N -0.531 122.404 122.820 0.191 0.000 2.520 374 A HA 0.734 5.054 4.320 -0.001 0.000 0.298 374 A C -0.962 176.669 177.584 0.078 0.000 1.051 374 A CA -0.401 51.739 52.037 0.171 0.000 0.690 374 A CB 1.024 20.199 19.000 0.291 0.000 1.281 374 A HN 0.093 nan 8.150 nan 0.000 0.402 375 M N 1.504 121.131 119.600 0.045 0.000 2.327 375 M HA 0.536 5.015 4.480 -0.001 0.000 0.298 375 M C -0.955 175.362 176.300 0.029 0.000 1.065 375 M CA -0.212 55.075 55.300 -0.021 0.000 0.916 375 M CB 1.853 34.383 32.600 -0.117 0.000 1.630 375 M HN 0.943 nan 8.290 nan 0.000 0.442 376 Q N 1.384 121.214 119.800 0.050 0.000 2.327 376 Q HA 0.386 4.726 4.340 -0.001 0.000 0.265 376 Q C -1.516 174.557 176.000 0.122 0.000 0.993 376 Q CA -0.211 55.641 55.803 0.081 0.000 0.885 376 Q CB 2.295 31.075 28.738 0.069 0.000 1.379 376 Q HN 0.719 nan 8.270 nan 0.000 0.408 377 S N 2.873 118.664 115.700 0.151 0.000 2.489 377 S HA 0.667 5.136 4.470 -0.001 0.000 0.277 377 S C -0.249 174.478 174.600 0.212 0.000 1.230 377 S CA -0.071 58.270 58.200 0.235 0.000 1.053 377 S CB 0.160 63.515 63.200 0.258 0.000 0.955 377 S HN 0.642 nan 8.310 nan 0.000 0.488 378 V N 3.941 124.015 119.914 0.266 0.000 3.181 378 V HA 0.641 4.761 4.120 -0.001 0.000 0.314 378 V C 1.493 177.738 176.094 0.251 0.000 1.173 378 V CA -0.951 61.471 62.300 0.204 0.000 1.052 378 V CB 1.108 33.026 31.823 0.158 0.000 1.123 378 V HN 0.935 nan 8.190 nan 0.000 0.454 379 R N 0.373 120.972 120.500 0.165 0.000 2.168 379 R HA -0.256 4.084 4.340 -0.001 0.000 0.242 379 R C 1.461 177.875 176.300 0.191 0.000 1.123 379 R CA 3.229 59.416 56.100 0.146 0.000 0.928 379 R CB -0.583 29.767 30.300 0.083 0.000 0.873 379 R HN 0.969 nan 8.270 nan 0.000 0.434 380 D N -1.282 119.180 120.400 0.103 0.000 2.355 380 D HA 0.211 4.851 4.640 -0.001 0.000 0.218 380 D C 0.644 176.756 176.300 -0.312 0.000 1.004 380 D CA 0.919 54.879 54.000 -0.066 0.000 0.880 380 D CB 0.882 41.542 40.800 -0.232 0.000 0.911 380 D HN 0.545 nan 8.370 nan 0.000 0.528 381 G N -0.328 108.308 108.800 -0.273 0.000 2.333 381 G HA2 0.279 4.238 3.960 -0.001 0.000 0.288 381 G HA3 0.279 4.238 3.960 -0.001 0.000 0.288 381 G C -2.147 172.645 174.900 -0.180 0.000 1.286 381 G CA -1.113 43.435 45.100 -0.919 0.000 0.865 381 G HN 0.083 nan 8.290 nan 0.000 0.506 382 L N 0.679 121.833 121.223 -0.114 0.000 2.264 382 L HA 0.842 5.182 4.340 -0.001 0.000 0.289 382 L C -0.992 175.977 176.870 0.165 0.000 1.044 382 L CA -0.994 53.919 54.840 0.123 0.000 0.807 382 L CB 0.578 42.688 42.059 0.086 0.000 1.192 382 L HN 0.485 nan 8.230 nan 0.000 0.425 383 F N 5.848 125.707 119.950 -0.152 0.000 2.450 383 F HA 0.640 5.166 4.527 -0.001 0.000 0.332 383 F C -0.145 175.464 175.800 -0.318 0.000 1.093 383 F CA -0.503 57.191 58.000 -0.510 0.000 1.003 383 F CB 1.183 39.713 39.000 -0.784 0.000 1.151 383 F HN 0.786 nan 8.300 nan 0.000 0.474 384 C N 7.446 126.309 119.300 -0.728 0.000 2.626 384 C HA 0.747 5.207 4.460 -0.001 0.000 0.310 384 C C -1.803 172.944 174.990 -0.404 0.000 1.191 384 C CA -1.051 57.740 59.018 -0.378 0.000 1.517 384 C CB 1.064 28.621 27.740 -0.306 0.000 2.102 384 C HN 0.889 nan 8.230 nan 0.000 0.479 385 L N 4.036 125.199 121.223 -0.100 0.000 2.313 385 L HA 0.824 5.164 4.340 -0.001 0.000 0.283 385 L C 0.236 177.089 176.870 -0.028 0.000 1.013 385 L CA 0.669 55.494 54.840 -0.024 0.000 0.816 385 L CB 1.014 43.175 42.059 0.170 0.000 1.236 385 L HN 1.221 nan 8.230 nan 0.000 0.419 386 G N 3.136 111.888 108.800 -0.081 0.000 2.658 386 G HA2 0.578 4.538 3.960 -0.001 0.000 0.292 386 G HA3 0.578 4.538 3.960 -0.001 0.000 0.292 386 G C -1.788 172.984 174.900 -0.212 0.000 1.320 386 G CA -0.394 44.614 45.100 -0.153 0.000 0.933 386 G HN 0.675 nan 8.290 nan 0.000 0.476 387 C N 0.883 119.906 119.300 -0.462 0.000 2.516 387 C HA 0.584 5.043 4.460 -0.001 0.000 0.338 387 C C -0.376 174.343 174.990 -0.451 0.000 1.132 387 C CA -0.458 58.194 59.018 -0.610 0.000 1.310 387 C CB 0.301 27.537 27.740 -0.839 0.000 1.898 387 C HN 0.587 nan 8.230 nan 0.000 0.452 388 V N 6.870 126.623 119.914 -0.268 0.000 2.427 388 V HA 0.315 4.435 4.120 -0.001 0.000 0.268 388 V C 1.390 177.426 176.094 -0.097 0.000 1.046 388 V CA 0.956 63.194 62.300 -0.105 0.000 0.970 388 V CB 0.964 32.832 31.823 0.076 0.000 1.001 388 V HN 1.032 nan 8.190 nan 0.000 0.476 389 T N -0.106 114.418 114.554 -0.051 0.000 2.964 389 T HA 0.058 4.407 4.350 -0.001 0.000 0.249 389 T C 1.145 175.855 174.700 0.016 0.000 1.000 389 T CA 0.532 62.622 62.100 -0.016 0.000 0.992 389 T CB 0.148 69.033 68.868 0.028 0.000 1.087 389 T HN 0.556 nan 8.240 nan 0.000 0.489 390 S N 3.702 119.421 115.700 0.032 0.000 2.887 390 S HA 0.084 4.554 4.470 -0.001 0.000 0.337 390 S C -1.408 173.201 174.600 0.014 0.000 1.209 390 S CA -0.846 57.377 58.200 0.038 0.000 1.186 390 S CB 0.419 63.638 63.200 0.031 0.000 0.925 390 S HN 0.160 nan 8.310 nan 0.000 0.522 391 P HA -0.084 nan 4.420 nan 0.000 0.216 391 P C 1.498 178.769 177.300 -0.048 0.000 1.150 391 P CA 1.077 64.165 63.100 -0.020 0.000 0.837 391 P CB 0.126 31.823 31.700 -0.005 0.000 0.786 392 R N -1.732 118.752 120.500 -0.027 0.000 2.073 392 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 392 R C 2.255 178.437 176.300 -0.198 0.000 1.134 392 R CA 1.440 57.514 56.100 -0.044 0.000 0.952 392 R CB -1.121 29.236 30.300 0.095 0.000 0.850 392 R HN 0.204 nan 8.270 nan 0.000 0.433 393 F N 1.634 121.238 119.950 -0.578 0.000 2.102 393 F HA -0.131 4.396 4.527 -0.001 0.000 0.298 393 F C 1.909 177.504 175.800 -0.342 0.000 1.105 393 F CA 1.337 58.881 58.000 -0.760 0.000 1.239 393 F CB -0.326 38.109 39.000 -0.941 0.000 0.991 393 F HN -0.098 nan 8.300 nan 0.000 0.474 394 L N 0.092 121.122 121.223 -0.321 0.000 2.079 394 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 394 L C 2.451 179.130 176.870 -0.319 0.000 1.081 394 L CA 1.806 56.449 54.840 -0.329 0.000 0.752 394 L CB -0.799 41.175 42.059 -0.141 0.000 0.896 394 L HN 0.187 nan 8.230 nan 0.000 0.433 395 E N 0.918 120.972 120.200 -0.244 0.000 2.106 395 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 395 E C 2.071 178.528 176.600 -0.239 0.000 0.984 395 E CA 1.286 57.567 56.400 -0.198 0.000 0.806 395 E CB -0.167 29.456 29.700 -0.130 0.000 0.750 395 E HN 0.409 nan 8.360 nan 0.000 0.458 396 I N -0.214 120.189 120.570 -0.277 0.000 2.179 396 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 396 I C 2.215 178.131 176.117 -0.333 0.000 1.088 396 I CA 0.994 62.141 61.300 -0.255 0.000 1.357 396 I CB -0.332 37.544 38.000 -0.207 0.000 1.051 396 I HN 0.056 nan 8.210 nan 0.000 0.409 397 V N 0.859 120.498 119.914 -0.458 0.000 2.287 397 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 397 V C 2.640 178.444 176.094 -0.483 0.000 1.053 397 V CA 2.082 64.114 62.300 -0.446 0.000 1.027 397 V CB -0.876 30.665 31.823 -0.470 0.000 0.646 397 V HN 0.430 nan 8.190 nan 0.000 0.447 398 R N -0.097 120.187 120.500 -0.361 0.000 2.083 398 R HA -0.191 4.149 4.340 -0.001 0.000 0.237 398 R C 2.626 178.733 176.300 -0.321 0.000 1.137 398 R CA 1.704 57.623 56.100 -0.302 0.000 0.951 398 R CB -0.207 29.962 30.300 -0.219 0.000 0.851 398 R HN 0.412 nan 8.270 nan 0.000 0.434 399 R N -0.007 120.318 120.500 -0.291 0.000 2.083 399 R HA -0.132 4.207 4.340 -0.001 0.000 0.237 399 R C 2.265 178.366 176.300 -0.331 0.000 1.137 399 R CA 1.544 57.490 56.100 -0.256 0.000 0.951 399 R CB -0.755 29.424 30.300 -0.202 0.000 0.851 399 R HN 0.327 nan 8.270 nan 0.000 0.434 400 A N 1.592 124.130 122.820 -0.471 0.000 1.933 400 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 400 A C 2.368 179.476 177.584 -0.792 0.000 1.175 400 A CA 1.941 53.611 52.037 -0.611 0.000 0.628 400 A CB -0.585 17.967 19.000 -0.746 0.000 0.814 400 A HN 0.490 nan 8.150 nan 0.000 0.444 401 S N -0.050 115.065 115.700 -0.976 0.000 2.419 401 S HA -0.183 4.287 4.470 -0.001 0.000 0.235 401 S C 1.442 175.852 174.600 -0.317 0.000 1.019 401 S CA 1.418 59.222 58.200 -0.660 0.000 0.982 401 S CB -0.360 62.566 63.200 -0.457 0.000 0.789 401 S HN 0.547 nan 8.310 nan 0.000 0.490 402 E N 1.213 121.246 120.200 -0.279 0.000 2.274 402 E HA 0.065 4.415 4.350 -0.001 0.000 0.194 402 E C 0.980 177.496 176.600 -0.139 0.000 0.996 402 E CA 0.662 56.959 56.400 -0.173 0.000 0.840 402 E CB -0.059 29.550 29.700 -0.151 0.000 0.772 402 E HN 0.489 nan 8.360 nan 0.000 0.491 403 K N 0.620 120.919 120.400 -0.168 0.000 2.493 403 K HA 0.137 4.457 4.320 -0.001 0.000 0.207 403 K C 0.195 176.756 176.600 -0.064 0.000 1.033 403 K CA -0.073 56.150 56.287 -0.106 0.000 1.161 403 K CB 0.661 33.098 32.500 -0.105 0.000 0.873 403 K HN -0.131 nan 8.250 nan 0.000 0.491 404 S N 0.750 116.417 115.700 -0.055 0.000 2.566 404 S HA 0.233 4.702 4.470 -0.001 0.000 0.324 404 S C 0.634 175.243 174.600 0.015 0.000 1.081 404 S CA -0.433 57.781 58.200 0.024 0.000 1.105 404 S CB 1.266 64.546 63.200 0.134 0.000 0.981 404 S HN 0.004 nan 8.310 nan 0.000 0.464 405 E N 3.095 123.303 120.200 0.013 0.000 2.268 405 E HA -0.033 4.317 4.350 -0.001 0.000 0.195 405 E C 1.581 178.190 176.600 0.015 0.000 0.995 405 E CA 0.690 57.094 56.400 0.007 0.000 0.836 405 E CB -0.149 29.553 29.700 0.003 0.000 0.763 405 E HN 0.720 nan 8.360 nan 0.000 0.491 406 L N -0.515 120.724 121.223 0.027 0.000 2.056 406 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 406 L C 1.967 178.860 176.870 0.039 0.000 1.078 406 L CA 1.290 56.147 54.840 0.028 0.000 0.749 406 L CB -0.278 41.796 42.059 0.025 0.000 0.901 406 L HN -0.004 nan 8.230 nan 0.000 0.433 407 V N -0.936 119.011 119.914 0.056 0.000 2.626 407 V HA -0.187 3.933 4.120 -0.001 0.000 0.252 407 V C 2.460 178.567 176.094 0.021 0.000 1.067 407 V CA 1.695 64.025 62.300 0.051 0.000 1.081 407 V CB -0.304 31.553 31.823 0.056 0.000 0.686 407 V HN 0.496 nan 8.190 nan 0.000 0.468 408 S N -0.563 115.143 115.700 0.010 0.000 2.453 408 S HA -0.058 4.412 4.470 -0.001 0.000 0.231 408 S C 1.966 176.571 174.600 0.008 0.000 1.005 408 S CA 0.687 58.887 58.200 -0.000 0.000 0.949 408 S CB -0.219 62.977 63.200 -0.008 0.000 0.774 408 S HN 0.533 nan 8.310 nan 0.000 0.510 409 R N 1.001 121.510 120.500 0.015 0.000 2.235 409 R HA 0.130 4.470 4.340 -0.001 0.000 0.213 409 R C 1.299 177.613 176.300 0.024 0.000 1.059 409 R CA 0.517 56.626 56.100 0.016 0.000 0.997 409 R CB -0.423 29.886 30.300 0.016 0.000 0.884 409 R HN 0.434 nan 8.270 nan 0.000 0.462 410 G N 1.283 110.104 108.800 0.035 0.000 2.795 410 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.664 410 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.664 410 G C -2.764 172.181 174.900 0.074 0.000 1.381 410 G CA -1.061 44.071 45.100 0.052 0.000 0.853 410 G HN 0.044 nan 8.290 nan 0.000 0.545 411 P HA 0.539 nan 4.420 nan 0.000 0.279 411 P C 0.795 178.104 177.300 0.015 0.000 1.276 411 P CA -0.147 63.006 63.100 0.088 0.000 0.801 411 P CB 0.688 32.478 31.700 0.149 0.000 1.127 412 V N -2.235 117.660 119.914 -0.032 0.000 3.546 412 V HA 0.137 4.257 4.120 -0.001 0.000 0.296 412 V C 1.706 177.780 176.094 -0.034 0.000 1.082 412 V CA 0.343 62.623 62.300 -0.033 0.000 1.086 412 V CB -0.666 31.131 31.823 -0.044 0.000 1.174 412 V HN 0.794 nan 8.190 nan 0.000 0.464 413 S N 1.681 117.367 115.700 -0.023 0.000 1.878 413 S HA -0.235 4.234 4.470 -0.001 0.000 0.537 413 S C 0.041 174.635 174.600 -0.011 0.000 0.915 413 S CA 2.757 60.948 58.200 -0.015 0.000 3.381 413 S CB -1.878 61.313 63.200 -0.015 0.000 2.352 413 S HN 1.129 nan 8.310 nan 0.000 0.593 414 P HA 0.385 nan 4.420 nan 0.000 0.280 414 P C -0.172 177.125 177.300 -0.005 0.000 1.431 414 P CA -0.077 63.022 63.100 -0.001 0.000 1.058 414 P CB -0.137 31.569 31.700 0.009 0.000 1.521 415 L N 1.324 122.528 121.223 -0.033 0.000 2.439 415 L HA 0.160 4.499 4.340 -0.001 0.000 0.269 415 L C 1.169 178.047 176.870 0.014 0.000 1.179 415 L CA -0.309 54.495 54.840 -0.060 0.000 0.828 415 L CB 0.388 42.283 42.059 -0.273 0.000 1.106 415 L HN 0.101 nan 8.230 nan 0.000 0.467 416 Q N 3.920 123.758 119.800 0.064 0.000 2.235 416 Q HA 0.423 4.763 4.340 -0.001 0.000 0.250 416 Q C -2.518 173.577 176.000 0.158 0.000 0.909 416 Q CA -2.082 53.767 55.803 0.075 0.000 0.910 416 Q CB 1.084 29.839 28.738 0.028 0.000 1.223 416 Q HN 0.305 nan 8.270 nan 0.000 0.432 417 P HA -0.048 nan 4.420 nan 0.000 0.266 417 P C -0.910 176.385 177.300 -0.008 0.000 1.195 417 P CA 0.363 63.517 63.100 0.089 0.000 0.768 417 P CB 0.583 32.305 31.700 0.036 0.000 0.838 418 D N 2.826 123.162 120.400 -0.107 0.000 2.517 418 D HA 0.079 4.719 4.640 -0.001 0.000 0.263 418 D C 0.997 177.168 176.300 -0.215 0.000 1.233 418 D CA -0.433 53.417 54.000 -0.249 0.000 0.849 418 D CB 0.426 40.905 40.800 -0.535 0.000 1.261 418 D HN 0.151 nan 8.370 nan 0.000 0.516 419 K N -0.147 120.176 120.400 -0.127 0.000 2.097 419 K HA -0.194 4.126 4.320 -0.001 0.000 0.214 419 K C 1.788 178.324 176.600 -0.106 0.000 1.052 419 K CA 1.575 57.801 56.287 -0.101 0.000 0.932 419 K CB 0.210 32.643 32.500 -0.112 0.000 0.716 419 K HN 0.201 nan 8.250 nan 0.000 0.455 420 V N 0.538 120.365 119.914 -0.145 0.000 2.283 420 V HA -0.200 3.920 4.120 -0.001 0.000 0.243 420 V C 2.256 178.273 176.094 -0.128 0.000 1.039 420 V CA 1.455 63.676 62.300 -0.132 0.000 1.016 420 V CB -0.244 31.485 31.823 -0.156 0.000 0.650 420 V HN 0.112 nan 8.190 nan 0.000 0.449 421 V N 0.061 119.852 119.914 -0.205 0.000 2.392 421 V HA -0.301 3.819 4.120 -0.001 0.000 0.249 421 V C 2.442 178.415 176.094 -0.202 0.000 1.059 421 V CA 2.209 64.374 62.300 -0.226 0.000 1.051 421 V CB -0.658 30.924 31.823 -0.401 0.000 0.658 421 V HN 0.648 nan 8.190 nan 0.000 0.455 422 E N -0.978 119.108 120.200 -0.189 0.000 2.110 422 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 422 E C 2.046 178.635 176.600 -0.019 0.000 0.988 422 E CA 1.445 57.825 56.400 -0.034 0.000 0.804 422 E CB -0.203 29.510 29.700 0.021 0.000 0.745 422 E HN 0.626 nan 8.360 nan 0.000 0.458 423 F N 1.380 121.216 119.950 -0.189 0.000 2.113 423 F HA -0.110 4.416 4.527 -0.001 0.000 0.297 423 F C 1.948 177.580 175.800 -0.280 0.000 1.103 423 F CA 1.119 58.996 58.000 -0.206 0.000 1.248 423 F CB -0.141 38.734 39.000 -0.208 0.000 0.999 423 F HN -0.096 nan 8.300 nan 0.000 0.475 424 L N -0.786 120.263 121.223 -0.290 0.000 2.079 424 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 424 L C 2.532 178.971 176.870 -0.720 0.000 1.081 424 L CA 1.375 55.880 54.840 -0.559 0.000 0.752 424 L CB -0.969 40.613 42.059 -0.795 0.000 0.896 424 L HN 0.088 nan 8.230 nan 0.000 0.433 425 S N 0.148 115.539 115.700 -0.514 0.000 2.359 425 S HA -0.193 4.277 4.470 -0.001 0.000 0.222 425 S C 1.992 176.509 174.600 -0.137 0.000 1.038 425 S CA 1.557 59.675 58.200 -0.138 0.000 1.051 425 S CB -0.797 62.444 63.200 0.068 0.000 0.944 425 S HN 0.622 nan 8.310 nan 0.000 0.433 426 G N 0.375 109.037 108.800 -0.229 0.000 2.443 426 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.219 426 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.219 426 G C 1.501 176.166 174.900 -0.392 0.000 1.131 426 G CA 1.118 46.064 45.100 -0.257 0.000 0.775 426 G HN 0.527 nan 8.290 nan 0.000 0.547 427 S N -0.785 114.513 115.700 -0.670 0.000 2.427 427 S HA 0.142 4.611 4.470 -0.001 0.000 0.224 427 S C 0.420 174.556 174.600 -0.774 0.000 1.047 427 S CA 0.142 57.816 58.200 -0.877 0.000 0.953 427 S CB -0.051 62.293 63.200 -1.427 0.000 0.824 427 S HN 0.428 nan 8.310 nan 0.000 0.502 428 Y N 0.993 121.235 120.300 -0.097 0.000 2.806 428 Y HA 0.561 5.110 4.550 -0.000 0.000 0.364 428 Y C 1.043 177.035 175.900 0.152 0.000 1.101 428 Y CA -0.742 57.386 58.100 0.046 0.000 1.256 428 Y CB 0.116 38.645 38.460 0.115 0.000 1.363 428 Y HN 0.203 nan 8.280 nan 0.000 0.592 429 A N 0.922 123.832 122.820 0.149 0.000 2.239 429 A HA 0.321 4.641 4.320 -0.001 0.000 0.209 429 A C 1.261 178.951 177.584 0.177 0.000 1.171 429 A CA 0.920 53.056 52.037 0.165 0.000 0.768 429 A CB -0.359 18.687 19.000 0.077 0.000 0.790 429 A HN 0.655 nan 8.150 nan 0.000 0.478 430 G N -1.658 107.252 108.800 0.183 0.000 2.658 430 G HA2 0.550 4.510 3.960 -0.001 0.000 0.292 430 G HA3 0.550 4.510 3.960 -0.001 0.000 0.292 430 G C -1.588 173.373 174.900 0.101 0.000 1.320 430 G CA -0.478 44.702 45.100 0.133 0.000 0.933 430 G HN 0.032 nan 8.290 nan 0.000 0.476 431 L N 0.387 121.642 121.223 0.053 0.000 2.346 431 L HA 0.785 5.125 4.340 -0.001 0.000 0.274 431 L C 0.090 176.971 176.870 0.020 0.000 1.007 431 L CA -0.887 53.953 54.840 0.000 0.000 0.818 431 L CB 2.057 44.083 42.059 -0.056 0.000 1.284 431 L HN 0.499 nan 8.230 nan 0.000 0.424 432 S N 3.298 118.997 115.700 -0.002 0.000 2.779 432 S HA 0.540 5.009 4.470 -0.001 0.000 0.293 432 S C -0.872 173.794 174.600 0.111 0.000 1.150 432 S CA -0.526 57.719 58.200 0.075 0.000 1.057 432 S CB 0.539 63.821 63.200 0.136 0.000 1.021 432 S HN 0.486 nan 8.310 nan 0.000 0.485 433 L N 4.260 125.555 121.223 0.119 0.000 2.472 433 L HA 0.682 5.021 4.340 -0.001 0.000 0.260 433 L C 0.093 177.035 176.870 0.119 0.000 1.209 433 L CA 0.727 55.632 54.840 0.109 0.000 0.817 433 L CB 1.506 43.642 42.059 0.129 0.000 1.106 433 L HN 0.624 nan 8.230 nan 0.000 0.479 434 S N 1.923 117.606 115.700 -0.028 0.000 2.652 434 S HA 0.685 5.155 4.470 -0.001 0.000 0.252 434 S C -0.851 173.693 174.600 -0.093 0.000 1.219 434 S CA -0.169 57.905 58.200 -0.210 0.000 1.151 434 S CB 0.000 62.748 63.200 -0.754 0.000 1.080 434 S HN 0.959 nan 8.310 nan 0.000 0.481 435 S N 3.540 119.229 115.700 -0.018 0.000 2.709 435 S HA 0.714 5.184 4.470 -0.001 0.000 0.302 435 S C -0.179 174.336 174.600 -0.142 0.000 1.127 435 S CA -1.270 56.889 58.200 -0.069 0.000 0.905 435 S CB 0.932 64.190 63.200 0.096 0.000 1.151 435 S HN 0.940 nan 8.310 nan 0.000 0.510 436 R N 0.210 120.514 120.500 -0.328 0.000 2.694 436 R HA 0.299 4.639 4.340 -0.001 0.000 0.268 436 R C 0.051 176.321 176.300 -0.051 0.000 1.061 436 R CA -0.597 55.364 56.100 -0.232 0.000 1.133 436 R CB 0.379 30.459 30.300 -0.368 0.000 1.020 436 R HN 0.742 nan 8.270 nan 0.000 0.475 437 R N 3.052 123.542 120.500 -0.016 0.000 2.343 437 R HA 0.038 4.378 4.340 -0.001 0.000 0.326 437 R C 0.076 176.430 176.300 0.091 0.000 1.055 437 R CA -0.312 55.814 56.100 0.043 0.000 0.961 437 R CB 0.164 30.473 30.300 0.016 0.000 0.978 437 R HN 0.879 nan 8.270 nan 0.000 0.443 438 C N 3.403 122.800 119.300 0.162 0.000 2.400 438 C HA -0.081 4.379 4.460 -0.001 0.000 0.291 438 C C 0.869 175.923 174.990 0.107 0.000 1.372 438 C CA 1.029 60.158 59.018 0.186 0.000 1.800 438 C CB -1.343 26.487 27.740 0.150 0.000 1.869 438 C HN 0.910 nan 8.230 nan 0.000 0.533 452 T N 2.155 116.627 114.554 -0.136 0.000 3.275 452 T HA 0.341 4.690 4.350 -0.001 0.000 0.265 452 T C 0.220 174.806 174.700 -0.191 0.000 0.978 452 T CA 0.947 62.944 62.100 -0.172 0.000 0.923 452 T CB -0.541 68.256 68.868 -0.119 0.000 1.126 452 T HN 0.609 nan 8.240 nan 0.000 0.538 453 T N -0.503 113.916 114.554 -0.226 0.000 3.438 453 T HA 0.389 4.738 4.350 -0.001 0.000 0.244 453 T C -2.038 172.453 174.700 -0.348 0.000 1.269 453 T CA -1.333 60.648 62.100 -0.197 0.000 1.371 453 T CB 0.831 69.632 68.868 -0.112 0.000 1.002 453 T HN 0.019 nan 8.240 nan 0.000 0.637 454 P HA -0.119 nan 4.420 nan 0.000 0.216 454 P C 0.136 176.912 177.300 -0.873 0.000 1.167 454 P CA 1.063 63.448 63.100 -1.191 0.000 0.914 454 P CB -0.107 30.367 31.700 -2.043 0.000 0.793 455 F N -0.903 118.882 119.950 -0.276 0.000 2.429 455 F HA 0.148 4.675 4.527 -0.000 0.000 0.348 455 F C 1.765 177.509 175.800 -0.093 0.000 1.109 455 F CA 0.185 58.112 58.000 -0.121 0.000 1.232 455 F CB 0.226 39.219 39.000 -0.012 0.000 1.157 455 F HN -0.233 nan 8.300 nan 0.000 0.564 456 K N 1.174 121.636 120.400 0.102 0.000 2.325 456 K HA 0.159 4.479 4.320 -0.001 0.000 0.203 456 K C 0.201 176.939 176.600 0.231 0.000 1.128 456 K CA 0.661 57.016 56.287 0.112 0.000 0.931 456 K CB 0.112 32.660 32.500 0.079 0.000 1.125 456 K HN 0.872 nan 8.250 nan 0.000 0.487 457 H N -2.452 116.687 119.070 0.115 0.000 2.904 457 H HA 0.362 4.918 4.556 -0.001 0.000 0.290 457 H C -1.383 173.997 175.328 0.088 0.000 1.437 457 H CA -0.798 55.300 56.048 0.084 0.000 1.147 457 H CB 0.557 30.359 29.762 0.067 0.000 1.824 457 H HN -0.237 nan 8.280 nan 0.000 0.505 458 V N 0.451 120.458 119.914 0.156 0.000 2.628 458 V HA 0.723 4.843 4.120 -0.001 0.000 0.306 458 V C 0.008 176.125 176.094 0.038 0.000 1.045 458 V CA -0.227 62.095 62.300 0.037 0.000 0.905 458 V CB 1.264 33.065 31.823 -0.036 0.000 0.997 458 V HN 1.018 nan 8.190 nan 0.000 0.436 459 A N 5.074 127.836 122.820 -0.096 0.000 2.343 459 A HA 0.840 5.160 4.320 -0.001 0.000 0.316 459 A C -0.808 176.663 177.584 -0.188 0.000 1.104 459 A CA -0.612 51.283 52.037 -0.236 0.000 0.768 459 A CB 0.894 19.461 19.000 -0.722 0.000 1.213 459 A HN 0.792 nan 8.150 nan 0.000 0.456 460 L N 1.720 122.839 121.223 -0.173 0.000 2.371 460 L HA 0.545 4.885 4.340 -0.001 0.000 0.272 460 L C 0.230 177.068 176.870 -0.053 0.000 1.124 460 L CA -0.330 54.471 54.840 -0.065 0.000 0.816 460 L CB 0.537 42.550 42.059 -0.078 0.000 1.129 460 L HN 0.975 nan 8.230 nan 0.000 0.448 461 C N -0.530 118.855 119.300 0.142 0.000 3.321 461 C HA 0.354 4.814 4.460 -0.001 0.000 0.329 461 C C 1.360 176.500 174.990 0.250 0.000 1.394 461 C CA -0.254 58.887 59.018 0.204 0.000 1.291 461 C CB 1.293 29.084 27.740 0.086 0.000 1.606 461 C HN 0.870 nan 8.230 nan 0.000 0.463 462 S N 0.205 116.023 115.700 0.197 0.000 2.447 462 S HA 0.228 4.698 4.470 -0.001 0.000 0.233 462 S C 0.455 175.109 174.600 0.089 0.000 1.006 462 S CA 1.195 59.457 58.200 0.104 0.000 0.957 462 S CB -0.898 62.337 63.200 0.058 0.000 0.773 462 S HN 2.213 nan 8.310 nan 0.000 0.507 463 V N -1.539 118.435 119.914 0.101 0.000 2.859 463 V HA 0.670 4.789 4.120 -0.001 0.000 0.276 463 V C 0.079 176.229 176.094 0.094 0.000 1.496 463 V CA -0.845 61.509 62.300 0.091 0.000 0.929 463 V CB 0.458 32.325 31.823 0.073 0.000 1.147 463 V HN 0.304 nan 8.190 nan 0.000 0.449 464 G N 2.264 111.121 108.800 0.094 0.000 2.572 464 G HA2 0.468 4.428 3.960 -0.001 0.000 0.261 464 G HA3 0.468 4.428 3.960 -0.001 0.000 0.261 464 G C 0.433 175.387 174.900 0.089 0.000 1.197 464 G CA -0.581 44.577 45.100 0.096 0.000 0.870 464 G HN 0.835 nan 8.290 nan 0.000 0.548 465 R N -0.432 120.122 120.500 0.091 0.000 2.193 465 R HA 0.031 4.370 4.340 -0.001 0.000 0.213 465 R C 0.818 177.157 176.300 0.066 0.000 1.055 465 R CA 0.435 56.579 56.100 0.073 0.000 0.995 465 R CB 0.095 30.437 30.300 0.070 0.000 0.893 465 R HN 0.363 nan 8.270 nan 0.000 0.459 466 R N 1.426 121.972 120.500 0.075 0.000 2.297 466 R HA 0.200 4.539 4.340 -0.001 0.000 0.308 466 R C 0.017 176.366 176.300 0.081 0.000 1.029 466 R CA -0.554 55.589 56.100 0.071 0.000 0.929 466 R CB 0.997 31.341 30.300 0.072 0.000 1.046 466 R HN -0.082 nan 8.270 nan 0.000 0.461 467 R N 0.565 121.117 120.500 0.087 0.000 2.679 467 R HA 0.119 4.459 4.340 -0.001 0.000 0.269 467 R C 1.046 177.421 176.300 0.126 0.000 1.076 467 R CA 0.677 56.860 56.100 0.139 0.000 1.160 467 R CB 0.636 31.052 30.300 0.193 0.000 1.054 467 R HN 0.997 nan 8.270 nan 0.000 0.507 468 G N 0.089 108.981 108.800 0.153 0.000 2.184 468 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.264 468 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.264 468 G C 0.584 175.577 174.900 0.156 0.000 0.975 468 G CA 0.869 46.029 45.100 0.100 0.000 0.642 468 G HN 0.659 nan 8.290 nan 0.000 0.536 469 T N -0.944 113.696 114.554 0.143 0.000 3.393 469 T HA 0.556 4.906 4.350 -0.001 0.000 0.248 469 T C 0.945 175.727 174.700 0.137 0.000 0.992 469 T CA 0.217 62.398 62.100 0.134 0.000 0.929 469 T CB 0.453 69.377 68.868 0.094 0.000 1.065 469 T HN 0.854 nan 8.240 nan 0.000 0.597 470 L N 2.313 123.644 121.223 0.181 0.000 2.506 470 L HA 0.473 4.813 4.340 -0.001 0.000 0.281 470 L C 0.218 177.192 176.870 0.173 0.000 1.228 470 L CA -0.141 54.801 54.840 0.169 0.000 0.850 470 L CB -0.129 42.028 42.059 0.163 0.000 1.110 470 L HN 0.410 nan 8.230 nan 0.000 0.496 471 A N 5.389 128.292 122.820 0.138 0.000 2.287 471 A HA 0.649 4.969 4.320 -0.001 0.000 0.317 471 A C -0.940 176.698 177.584 0.089 0.000 1.220 471 A CA -0.589 51.484 52.037 0.059 0.000 0.835 471 A CB 0.907 19.918 19.000 0.018 0.000 1.180 471 A HN 0.515 nan 8.150 nan 0.000 0.500 472 V N 3.994 123.947 119.914 0.066 0.000 2.347 472 V HA 0.277 4.397 4.120 -0.001 0.000 0.280 472 V C -0.829 175.305 176.094 0.068 0.000 1.021 472 V CA -0.233 62.147 62.300 0.133 0.000 0.847 472 V CB 0.275 32.163 31.823 0.107 0.000 0.990 472 V HN 0.793 nan 8.190 nan 0.000 0.444 473 Y N 2.672 123.123 120.300 0.252 0.000 2.335 473 Y HA 0.777 5.327 4.550 -0.001 0.000 0.323 473 Y C 0.868 176.988 175.900 0.367 0.000 1.224 473 Y CA 0.140 58.383 58.100 0.240 0.000 1.241 473 Y CB 2.082 40.637 38.460 0.159 0.000 1.235 473 Y HN 0.740 nan 8.280 nan 0.000 0.492 474 G N 1.136 110.195 108.800 0.432 0.000 2.646 474 G HA2 0.295 4.255 3.960 -0.001 0.000 0.291 474 G HA3 0.295 4.255 3.960 -0.001 0.000 0.291 474 G C -0.466 174.566 174.900 0.221 0.000 1.445 474 G CA -0.887 44.447 45.100 0.391 0.000 0.814 474 G HN 0.401 nan 8.290 nan 0.000 0.495 475 R N -0.489 120.046 120.500 0.058 0.000 2.276 475 R HA 0.143 4.482 4.340 -0.001 0.000 0.196 475 R C -0.219 176.165 176.300 0.141 0.000 0.961 475 R CA 0.467 56.606 56.100 0.065 0.000 1.024 475 R CB 0.131 30.395 30.300 -0.060 0.000 0.940 475 R HN 0.626 nan 8.270 nan 0.000 0.480 476 D N -0.519 119.942 120.400 0.101 0.000 2.879 476 D HA 0.198 4.838 4.640 -0.001 0.000 0.236 476 D C -1.857 174.310 176.300 -0.220 0.000 1.171 476 D CA -2.051 51.915 54.000 -0.055 0.000 0.868 476 D CB 2.529 43.333 40.800 0.007 0.000 1.598 476 D HN -0.268 nan 8.370 nan 0.000 0.497 477 P HA -0.186 nan 4.420 nan 0.000 0.214 477 P C 0.882 177.840 177.300 -0.571 0.000 1.163 477 P CA 1.120 63.574 63.100 -1.077 0.000 0.883 477 P CB 0.386 30.786 31.700 -2.166 0.000 0.788 478 E N -0.596 119.444 120.200 -0.267 0.000 2.033 478 E HA -0.211 4.138 4.350 -0.001 0.000 0.199 478 E C 1.957 178.606 176.600 0.081 0.000 1.011 478 E CA 1.218 57.658 56.400 0.067 0.000 0.815 478 E CB -1.263 28.537 29.700 0.166 0.000 0.755 478 E HN 0.342 nan 8.360 nan 0.000 0.451 479 W N 1.383 122.658 121.300 -0.043 0.000 2.325 479 W HA -0.238 4.421 4.660 -0.002 0.000 0.299 479 W C 2.185 178.720 176.519 0.028 0.000 1.215 479 W CA 1.711 59.057 57.345 0.002 0.000 1.244 479 W CB -0.245 29.225 29.460 0.015 0.000 1.140 479 W HN -0.143 nan 8.180 nan 0.000 0.523 480 V N 0.474 120.482 119.914 0.156 0.000 2.244 480 V HA -0.334 3.785 4.120 -0.001 0.000 0.244 480 V C 2.645 178.804 176.094 0.109 0.000 1.042 480 V CA 2.807 65.170 62.300 0.105 0.000 1.006 480 V CB -1.528 30.396 31.823 0.167 0.000 0.641 480 V HN 0.400 nan 8.190 nan 0.000 0.446 481 T N -1.659 112.957 114.554 0.104 0.000 2.849 481 T HA -0.307 4.043 4.350 -0.001 0.000 0.270 481 T C 1.680 176.417 174.700 0.062 0.000 1.066 481 T CA 1.794 63.966 62.100 0.119 0.000 1.130 481 T CB -0.397 68.511 68.868 0.067 0.000 0.864 481 T HN 0.361 nan 8.240 nan 0.000 0.481 482 Q N 0.272 120.047 119.800 -0.043 0.000 2.515 482 Q HA 0.193 4.533 4.340 -0.001 0.000 0.212 482 Q C 1.955 177.818 176.000 -0.228 0.000 0.970 482 Q CA 0.548 56.277 55.803 -0.124 0.000 0.941 482 Q CB -0.212 28.435 28.738 -0.153 0.000 0.998 482 Q HN 0.338 nan 8.270 nan 0.000 0.518 483 R N -1.344 119.007 120.500 -0.248 0.000 2.246 483 R HA 0.160 4.500 4.340 -0.001 0.000 0.199 483 R C -0.558 175.480 176.300 -0.437 0.000 0.984 483 R CA 0.275 56.103 56.100 -0.453 0.000 1.015 483 R CB 0.314 30.233 30.300 -0.635 0.000 0.930 483 R HN 0.068 nan 8.270 nan 0.000 0.475 484 F N 0.393 120.281 119.950 -0.102 0.000 2.361 484 F HA 0.332 4.859 4.527 0.000 0.000 0.364 484 F C -1.396 174.373 175.800 -0.051 0.000 1.120 484 F CA -2.838 55.145 58.000 -0.027 0.000 1.102 484 F CB 1.582 40.599 39.000 0.028 0.000 1.183 484 F HN -0.114 nan 8.300 nan 0.000 0.476 485 P HA -0.155 nan 4.420 nan 0.000 0.218 485 P C 1.087 178.424 177.300 0.062 0.000 1.148 485 P CA 1.282 64.405 63.100 0.039 0.000 0.822 485 P CB 0.325 32.030 31.700 0.009 0.000 0.784 486 D N -0.231 120.245 120.400 0.127 0.000 2.092 486 D HA -0.094 4.546 4.640 -0.001 0.000 0.193 486 D C 0.968 177.306 176.300 0.064 0.000 0.994 486 D CA 0.711 54.779 54.000 0.113 0.000 0.828 486 D CB -0.640 40.284 40.800 0.207 0.000 0.963 486 D HN 0.179 nan 8.370 nan 0.000 0.450 487 L N 1.886 123.125 121.223 0.026 0.000 2.578 487 L HA -0.033 4.306 4.340 -0.001 0.000 0.279 487 L C 0.990 177.827 176.870 -0.056 0.000 1.227 487 L CA 0.176 54.959 54.840 -0.095 0.000 0.900 487 L CB 0.082 41.975 42.059 -0.277 0.000 1.144 487 L HN 0.109 nan 8.230 nan 0.000 0.496 488 T N -0.159 114.364 114.554 -0.053 0.000 2.928 488 T HA 0.467 4.817 4.350 -0.001 0.000 0.284 488 T C 1.156 175.828 174.700 -0.047 0.000 1.008 488 T CA -0.322 61.757 62.100 -0.035 0.000 1.057 488 T CB 1.898 70.753 68.868 -0.021 0.000 1.018 488 T HN 0.618 nan 8.240 nan 0.000 0.493 489 A N 2.050 124.850 122.820 -0.034 0.000 2.009 489 A HA -0.035 4.285 4.320 -0.001 0.000 0.222 489 A C 2.576 180.134 177.584 -0.042 0.000 1.175 489 A CA 2.331 54.348 52.037 -0.033 0.000 0.651 489 A CB -1.527 17.459 19.000 -0.023 0.000 0.815 489 A HN 1.345 nan 8.150 nan 0.000 0.459 490 A N -0.373 122.423 122.820 -0.039 0.000 1.933 490 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 490 A C 1.777 179.329 177.584 -0.054 0.000 1.175 490 A CA 1.799 53.811 52.037 -0.042 0.000 0.628 490 A CB -0.495 18.487 19.000 -0.029 0.000 0.814 490 A HN 0.491 nan 8.150 nan 0.000 0.444 491 D N -0.285 120.078 120.400 -0.062 0.000 2.117 491 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 491 D C 2.141 178.382 176.300 -0.099 0.000 0.987 491 D CA 1.051 55.002 54.000 -0.083 0.000 0.829 491 D CB -0.375 40.352 40.800 -0.121 0.000 0.961 491 D HN 0.447 nan 8.370 nan 0.000 0.460 492 R N 0.717 121.162 120.500 -0.092 0.000 2.152 492 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 492 R C 1.525 177.747 176.300 -0.130 0.000 1.117 492 R CA 0.958 57.022 56.100 -0.059 0.000 0.981 492 R CB -0.087 30.205 30.300 -0.012 0.000 0.870 492 R HN 0.274 nan 8.270 nan 0.000 0.451 493 D N -0.233 120.092 120.400 -0.124 0.000 2.149 493 D HA -0.076 4.564 4.640 -0.001 0.000 0.201 493 D C 1.914 178.108 176.300 -0.177 0.000 0.972 493 D CA 1.412 55.317 54.000 -0.159 0.000 0.835 493 D CB -0.233 40.505 40.800 -0.103 0.000 0.966 493 D HN 0.365 nan 8.370 nan 0.000 0.476 494 G N 1.305 110.033 108.800 -0.120 0.000 2.404 494 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.215 494 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.215 494 G C 1.863 176.694 174.900 -0.116 0.000 1.174 494 G CA 0.237 45.282 45.100 -0.091 0.000 0.780 494 G HN 0.189 nan 8.290 nan 0.000 0.537 495 L N -0.169 120.995 121.223 -0.098 0.000 1.970 495 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 495 L C 2.922 179.557 176.870 -0.393 0.000 1.071 495 L CA 1.638 56.465 54.840 -0.022 0.000 0.751 495 L CB -0.526 41.656 42.059 0.205 0.000 0.889 495 L HN 0.167 nan 8.230 nan 0.000 0.432 496 R N 0.272 120.189 120.500 -0.973 0.000 2.103 496 R HA -0.236 4.103 4.340 -0.001 0.000 0.242 496 R C 2.316 178.029 176.300 -0.978 0.000 1.142 496 R CA 1.637 56.638 56.100 -1.831 0.000 0.960 496 R CB -0.311 29.294 30.300 -1.158 0.000 0.858 496 R HN 0.398 nan 8.270 nan 0.000 0.439 497 A N 0.750 123.271 122.820 -0.498 0.000 1.883 497 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 497 A C 2.063 179.517 177.584 -0.217 0.000 1.186 497 A CA 1.674 53.542 52.037 -0.281 0.000 0.624 497 A CB -0.527 18.373 19.000 -0.165 0.000 0.822 497 A HN 0.538 nan 8.150 nan 0.000 0.444 498 Q N -1.361 118.337 119.800 -0.170 0.000 1.917 498 Q HA -0.225 4.115 4.340 -0.001 0.000 0.205 498 Q C 2.029 178.067 176.000 0.064 0.000 0.988 498 Q CA 1.793 57.584 55.803 -0.020 0.000 0.851 498 Q CB -0.588 28.183 28.738 0.056 0.000 0.916 498 Q HN 1.015 nan 8.270 nan 0.000 0.424 499 W N 1.729 123.067 121.300 0.063 0.000 2.336 499 W HA -0.198 4.461 4.660 -0.001 0.000 0.277 499 W C 1.384 177.955 176.519 0.087 0.000 1.211 499 W CA 1.341 58.744 57.345 0.096 0.000 1.187 499 W CB -0.515 29.000 29.460 0.090 0.000 1.132 499 W HN 0.160 nan 8.180 nan 0.000 0.562 500 Q N 0.340 120.151 119.800 0.019 0.000 2.123 500 Q HA -0.085 4.255 4.340 -0.001 0.000 0.196 500 Q C 2.411 178.462 176.000 0.084 0.000 0.958 500 Q CA 1.425 57.273 55.803 0.076 0.000 0.841 500 Q CB -0.402 28.263 28.738 -0.121 0.000 0.915 500 Q HN 0.451 nan 8.270 nan 0.000 0.455 501 R N 0.269 120.790 120.500 0.034 0.000 2.148 501 R HA -0.091 4.248 4.340 -0.001 0.000 0.223 501 R C 2.345 178.685 176.300 0.066 0.000 1.088 501 R CA 0.883 57.005 56.100 0.037 0.000 0.985 501 R CB -0.387 29.921 30.300 0.012 0.000 0.880 501 R HN 0.292 nan 8.270 nan 0.000 0.451 502 C N 0.115 119.480 119.300 0.108 0.000 2.442 502 C HA 0.183 4.643 4.460 -0.001 0.000 0.279 502 C C 1.347 176.388 174.990 0.084 0.000 1.237 502 C CA 1.314 60.395 59.018 0.105 0.000 1.722 502 C CB -1.321 26.530 27.740 0.186 0.000 2.056 502 C HN 0.828 nan 8.230 nan 0.000 0.469 512 D N 2.258 122.690 120.400 0.054 0.000 2.380 512 D HA 0.399 5.039 4.640 -0.001 0.000 0.230 512 D C -0.969 175.389 176.300 0.096 0.000 1.154 512 D CA -1.601 52.449 54.000 0.082 0.000 0.859 512 D CB 1.885 42.744 40.800 0.097 0.000 1.045 512 D HN 0.059 nan 8.370 nan 0.000 0.495 513 P HA -0.059 nan 4.420 nan 0.000 0.233 513 P C 0.670 178.033 177.300 0.104 0.000 1.167 513 P CA -0.120 63.025 63.100 0.076 0.000 0.770 513 P CB 0.085 31.819 31.700 0.058 0.000 0.837 514 F N 2.280 122.222 119.950 -0.013 0.000 2.543 514 F HA 0.104 4.631 4.527 -0.000 0.000 0.375 514 F C 1.153 176.955 175.800 0.004 0.000 1.075 514 F CA -0.239 57.754 58.000 -0.012 0.000 1.225 514 F CB 0.578 39.596 39.000 0.030 0.000 1.099 514 F HN -0.287 nan 8.300 nan 0.000 0.561 515 R N 4.210 124.441 120.500 -0.449 0.000 2.727 515 R HA 0.204 4.544 4.340 -0.001 0.000 0.410 515 R C -0.366 175.669 176.300 -0.441 0.000 1.101 515 R CA -0.124 55.793 56.100 -0.305 0.000 1.045 515 R CB 0.369 30.561 30.300 -0.180 0.000 1.380 515 R HN 0.586 nan 8.270 nan 0.000 0.587 516 S N 0.381 115.569 115.700 -0.853 0.000 2.971 516 S HA 0.672 5.142 4.470 -0.001 0.000 0.320 516 S C -1.426 173.132 174.600 -0.069 0.000 1.111 516 S CA -0.325 57.540 58.200 -0.558 0.000 0.870 516 S CB 1.278 64.025 63.200 -0.754 0.000 1.331 516 S HN 0.329 nan 8.310 nan 0.000 0.635 517 D N -0.973 119.545 120.400 0.196 0.000 2.779 517 D HA 0.297 4.936 4.640 -0.001 0.000 0.331 517 D C 0.657 177.115 176.300 0.263 0.000 1.331 517 D CA 0.131 54.328 54.000 0.328 0.000 0.866 517 D CB 0.184 41.133 40.800 0.249 0.000 1.409 517 D HN 0.403 nan 8.370 nan 0.000 0.486 518 S N -1.239 114.508 115.700 0.079 0.000 2.382 518 S HA -0.217 4.252 4.470 -0.001 0.000 0.228 518 S C 1.731 176.274 174.600 -0.095 0.000 1.027 518 S CA 0.856 59.022 58.200 -0.057 0.000 0.991 518 S CB -0.993 62.064 63.200 -0.238 0.000 0.823 518 S HN 0.506 nan 8.310 nan 0.000 0.469 519 Y N 2.782 123.145 120.300 0.105 0.000 2.165 519 Y HA 0.050 4.600 4.550 -0.000 0.000 0.286 519 Y C 2.937 178.894 175.900 0.095 0.000 1.155 519 Y CA 0.607 58.758 58.100 0.083 0.000 1.164 519 Y CB -1.288 37.208 38.460 0.060 0.000 0.978 519 Y HN 0.393 nan 8.280 nan 0.000 0.513 520 G N 0.124 109.067 108.800 0.239 0.000 2.453 520 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.215 520 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.215 520 G C 1.695 176.707 174.900 0.186 0.000 1.201 520 G CA 1.190 46.398 45.100 0.179 0.000 0.784 520 G HN 0.341 nan 8.290 nan 0.000 0.545 521 L N -0.021 121.339 121.223 0.230 0.000 2.013 521 L HA -0.098 4.242 4.340 -0.001 0.000 0.212 521 L C 2.845 179.836 176.870 0.201 0.000 1.073 521 L CA 0.792 55.794 54.840 0.269 0.000 0.753 521 L CB -0.621 41.636 42.059 0.331 0.000 0.890 521 L HN 0.179 nan 8.230 nan 0.000 0.432 522 L N -0.042 121.273 121.223 0.152 0.000 1.989 522 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 522 L C 2.528 179.476 176.870 0.130 0.000 1.071 522 L CA 1.974 56.887 54.840 0.122 0.000 0.749 522 L CB -0.858 41.257 42.059 0.094 0.000 0.890 522 L HN 0.349 nan 8.230 nan 0.000 0.431 523 G N -0.284 108.601 108.800 0.142 0.000 2.440 523 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.218 523 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.218 523 G C 1.392 176.366 174.900 0.124 0.000 1.154 523 G CA 0.852 46.028 45.100 0.126 0.000 0.767 523 G HN 0.472 nan 8.290 nan 0.000 0.552 524 N N 1.325 120.108 118.700 0.140 0.000 2.309 524 N HA -0.136 4.604 4.740 -0.001 0.000 0.182 524 N C 2.359 177.958 175.510 0.147 0.000 1.018 524 N CA 1.795 54.933 53.050 0.147 0.000 0.876 524 N CB -0.236 38.358 38.487 0.178 0.000 0.972 524 N HN 0.378 nan 8.380 nan 0.000 0.434 525 S N -0.301 115.479 115.700 0.133 0.000 2.387 525 S HA -0.061 4.409 4.470 -0.001 0.000 0.226 525 S C 2.165 176.820 174.600 0.092 0.000 1.026 525 S CA 1.027 59.282 58.200 0.092 0.000 0.972 525 S CB -0.811 62.429 63.200 0.067 0.000 0.814 525 S HN 0.095 nan 8.310 nan 0.000 0.477 526 V N 2.560 122.546 119.914 0.119 0.000 2.427 526 V HA -0.156 3.964 4.120 -0.001 0.000 0.248 526 V C 1.893 178.120 176.094 0.222 0.000 1.051 526 V CA 2.456 64.855 62.300 0.164 0.000 1.048 526 V CB -0.955 30.966 31.823 0.165 0.000 0.666 526 V HN 0.378 nan 8.190 nan 0.000 0.456 527 D N 0.727 121.229 120.400 0.170 0.000 2.149 527 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 527 D C 2.111 178.515 176.300 0.172 0.000 0.990 527 D CA 1.712 55.814 54.000 0.170 0.000 0.839 527 D CB -0.313 40.564 40.800 0.127 0.000 0.948 527 D HN 0.584 nan 8.370 nan 0.000 0.460 528 A N 0.102 122.996 122.820 0.123 0.000 2.067 528 A HA 0.012 4.332 4.320 -0.001 0.000 0.217 528 A C 2.213 179.809 177.584 0.020 0.000 1.156 528 A CA 0.276 52.358 52.037 0.076 0.000 0.683 528 A CB -0.487 18.542 19.000 0.047 0.000 0.808 528 A HN 0.203 nan 8.150 nan 0.000 0.455 529 L N -1.895 119.322 121.223 -0.010 0.000 2.456 529 L HA -0.119 4.221 4.340 -0.001 0.000 0.224 529 L C 0.992 177.568 176.870 -0.491 0.000 1.148 529 L CA 0.852 55.550 54.840 -0.236 0.000 0.825 529 L CB -0.234 41.643 42.059 -0.303 0.000 0.937 529 L HN 0.532 nan 8.230 nan 0.000 0.450 530 Y N -1.080 119.234 120.300 0.023 0.000 2.681 530 Y HA 0.331 4.881 4.550 -0.000 0.000 0.267 530 Y C 0.457 176.371 175.900 0.024 0.000 1.166 530 Y CA -0.646 57.468 58.100 0.023 0.000 1.209 530 Y CB 0.165 38.639 38.460 0.024 0.000 1.161 530 Y HN -0.046 nan 8.280 nan 0.000 0.534 531 I N 1.625 122.247 120.570 0.087 0.000 2.352 531 I HA 0.202 4.371 4.170 -0.001 0.000 0.290 531 I C 0.206 176.348 176.117 0.042 0.000 1.036 531 I CA -0.503 60.841 61.300 0.073 0.000 1.336 531 I CB 0.720 38.757 38.000 0.060 0.000 1.407 531 I HN 0.037 nan 8.210 nan 0.000 0.497 532 R N 5.870 126.399 120.500 0.048 0.000 2.522 532 R HA 0.069 4.408 4.340 -0.001 0.000 0.284 532 R C 0.273 176.584 176.300 0.017 0.000 1.032 532 R CA -0.002 56.116 56.100 0.030 0.000 1.049 532 R CB 0.114 30.434 30.300 0.033 0.000 0.956 532 R HN 0.602 nan 8.270 nan 0.000 0.422 533 E N 0.435 120.639 120.200 0.007 0.000 2.637 533 E HA -0.359 3.991 4.350 -0.001 0.000 0.265 533 E C 0.923 177.528 176.600 0.010 0.000 1.073 533 E CA 0.732 57.134 56.400 0.004 0.000 0.778 533 E CB -0.792 28.908 29.700 -0.000 0.000 1.362 533 E HN 0.618 nan 8.360 nan 0.000 0.413 534 R N 0.642 121.146 120.500 0.008 0.000 2.094 534 R HA -0.208 4.131 4.340 -0.001 0.000 0.239 534 R C 2.073 178.385 176.300 0.020 0.000 1.137 534 R CA 2.063 58.171 56.100 0.014 0.000 0.943 534 R CB -0.094 30.207 30.300 0.001 0.000 0.850 534 R HN 0.188 nan 8.270 nan 0.000 0.433 535 L N 0.182 121.411 121.223 0.010 0.000 2.093 535 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 535 L C -0.949 175.942 176.870 0.035 0.000 1.085 535 L CA 1.669 56.520 54.840 0.018 0.000 0.755 535 L CB -1.140 40.922 42.059 0.006 0.000 0.904 535 L HN 0.181 nan 8.230 nan 0.000 0.435 536 P HA -0.166 nan 4.420 nan 0.000 0.215 536 P C 1.485 178.831 177.300 0.077 0.000 1.157 536 P CA 1.404 64.532 63.100 0.046 0.000 0.863 536 P CB 0.034 31.746 31.700 0.021 0.000 0.787 537 K N -0.674 119.760 120.400 0.057 0.000 2.147 537 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 537 K C 2.034 178.720 176.600 0.143 0.000 1.049 537 K CA 1.109 57.445 56.287 0.082 0.000 0.936 537 K CB -0.637 31.892 32.500 0.048 0.000 0.722 537 K HN 0.186 nan 8.250 nan 0.000 0.446 538 L N 0.540 121.825 121.223 0.103 0.000 2.109 538 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 538 L C 2.429 179.357 176.870 0.097 0.000 1.086 538 L CA 0.737 55.636 54.840 0.098 0.000 0.760 538 L CB -0.235 41.865 42.059 0.067 0.000 0.910 538 L HN 0.108 nan 8.230 nan 0.000 0.437 539 R N -0.741 119.815 120.500 0.093 0.000 2.115 539 R HA -0.182 4.157 4.340 -0.001 0.000 0.230 539 R C 2.102 178.459 176.300 0.095 0.000 1.111 539 R CA 1.299 57.444 56.100 0.075 0.000 0.976 539 R CB -0.809 29.531 30.300 0.067 0.000 0.870 539 R HN 0.341 nan 8.270 nan 0.000 0.445 540 Y N 2.442 122.752 120.300 0.017 0.000 2.163 540 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 540 Y C 1.695 177.609 175.900 0.024 0.000 1.136 540 Y CA 1.652 59.762 58.100 0.017 0.000 1.147 540 Y CB -0.109 38.361 38.460 0.017 0.000 0.987 540 Y HN -0.016 nan 8.280 nan 0.000 0.509 541 D N 0.107 120.608 120.400 0.168 0.000 2.178 541 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 541 D C 1.981 178.294 176.300 0.021 0.000 0.980 541 D CA 1.320 55.376 54.000 0.094 0.000 0.842 541 D CB -0.224 40.666 40.800 0.149 0.000 0.948 541 D HN 0.366 nan 8.370 nan 0.000 0.472 542 K N 0.395 120.804 120.400 0.015 0.000 2.062 542 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 542 K C 2.113 178.678 176.600 -0.059 0.000 1.051 542 K CA 0.860 57.141 56.287 -0.010 0.000 0.941 542 K CB 0.118 32.617 32.500 -0.002 0.000 0.719 542 K HN -0.026 nan 8.250 nan 0.000 0.440 543 Q N 0.330 120.070 119.800 -0.100 0.000 2.083 543 Q HA -0.130 4.210 4.340 -0.001 0.000 0.198 543 Q C 2.051 177.946 176.000 -0.175 0.000 0.969 543 Q CA 1.131 56.854 55.803 -0.133 0.000 0.838 543 Q CB -0.029 28.622 28.738 -0.146 0.000 0.900 543 Q HN 0.296 nan 8.270 nan 0.000 0.436 544 L N -0.403 120.654 121.223 -0.277 0.000 2.046 544 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 544 L C 1.903 178.707 176.870 -0.110 0.000 1.077 544 L CA 1.425 56.106 54.840 -0.263 0.000 0.747 544 L CB -0.357 41.476 42.059 -0.377 0.000 0.896 544 L HN 0.131 nan 8.230 nan 0.000 0.432 545 V N 0.206 120.106 119.914 -0.024 0.000 3.646 545 V HA 0.258 4.377 4.120 -0.001 0.000 0.277 545 V C 1.642 177.802 176.094 0.109 0.000 1.274 545 V CA 0.797 63.173 62.300 0.127 0.000 1.164 545 V CB -0.756 31.272 31.823 0.342 0.000 0.926 545 V HN 0.817 nan 8.190 nan 0.000 0.442 546 G N -0.141 108.657 108.800 -0.004 0.000 2.168 546 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.263 546 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.263 546 G C 0.762 175.598 174.900 -0.107 0.000 0.977 546 G CA 0.625 45.700 45.100 -0.041 0.000 0.659 546 G HN 0.508 nan 8.290 nan 0.000 0.533 547 V N 0.460 120.280 119.914 -0.157 0.000 3.380 547 V HA -0.009 4.111 4.120 -0.001 0.000 0.268 547 V C 2.574 178.578 176.094 -0.150 0.000 1.168 547 V CA 2.453 64.603 62.300 -0.250 0.000 1.156 547 V CB 0.163 31.785 31.823 -0.336 0.000 0.785 547 V HN 0.598 nan 8.190 nan 0.000 0.487 548 T N -0.147 114.346 114.554 -0.102 0.000 2.942 548 T HA -0.132 4.218 4.350 -0.001 0.000 0.265 548 T C 1.706 176.362 174.700 -0.073 0.000 1.062 548 T CA 1.555 63.611 62.100 -0.073 0.000 1.139 548 T CB -0.003 68.830 68.868 -0.059 0.000 0.883 548 T HN 0.683 nan 8.240 nan 0.000 0.468 549 E N 0.564 120.715 120.200 -0.081 0.000 2.072 549 E HA -0.003 4.347 4.350 -0.001 0.000 0.191 549 E C 1.555 178.104 176.600 -0.084 0.000 0.985 549 E CA 0.622 56.978 56.400 -0.073 0.000 0.801 549 E CB 0.125 29.784 29.700 -0.067 0.000 0.750 549 E HN 0.487 nan 8.360 nan 0.000 0.452 550 R N 0.644 121.073 120.500 -0.118 0.000 2.523 550 R HA 0.275 4.615 4.340 -0.001 0.000 0.223 550 R C 0.134 176.363 176.300 -0.118 0.000 1.280 550 R CA -0.525 55.496 56.100 -0.132 0.000 1.047 550 R CB 0.389 30.570 30.300 -0.199 0.000 1.650 550 R HN -0.056 nan 8.270 nan 0.000 0.545 551 E N 0.690 120.818 120.200 -0.119 0.000 2.199 551 E HA 0.369 4.718 4.350 -0.001 0.000 0.269 551 E C -0.836 175.717 176.600 -0.079 0.000 0.899 551 E CA -0.374 55.978 56.400 -0.080 0.000 0.772 551 E CB 2.100 31.777 29.700 -0.038 0.000 1.155 551 E HN 0.711 nan 8.360 nan 0.000 0.408 552 S N 0.766 116.427 115.700 -0.066 0.000 2.724 552 S HA 0.354 4.824 4.470 -0.001 0.000 0.278 552 S C -0.412 174.138 174.600 -0.084 0.000 1.190 552 S CA -0.606 57.603 58.200 0.015 0.000 0.860 552 S CB 0.137 63.340 63.200 0.004 0.000 1.206 552 S HN 0.376 nan 8.310 nan 0.000 0.507 553 Y N 0.404 120.855 120.300 0.251 0.000 2.466 553 Y HA 0.390 4.940 4.550 0.000 0.000 0.272 553 Y C 0.886 176.858 175.900 0.120 0.000 1.169 553 Y CA -0.430 57.765 58.100 0.159 0.000 1.285 553 Y CB 0.002 38.558 38.460 0.160 0.000 1.078 553 Y HN 0.401 nan 8.280 nan 0.000 0.523 554 V N 2.126 122.168 119.914 0.214 0.000 2.644 554 V HA -0.127 3.992 4.120 -0.001 0.000 0.305 554 V C 1.084 177.236 176.094 0.097 0.000 1.053 554 V CA 0.469 62.857 62.300 0.148 0.000 1.186 554 V CB 0.830 32.702 31.823 0.081 0.000 0.895 554 V HN 0.287 nan 8.190 nan 0.000 0.490 555 K N 3.083 123.527 120.400 0.073 0.000 2.354 555 K HA 0.309 4.629 4.320 -0.001 0.000 0.194 555 K C 0.869 177.482 176.600 0.021 0.000 1.045 555 K CA 0.579 56.889 56.287 0.038 0.000 1.026 555 K CB 0.190 32.696 32.500 0.011 0.000 0.866 555 K HN 0.730 nan 8.250 nan 0.000 0.530 556 A N 0.000 122.836 122.820 0.027 0.000 2.254 556 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 556 A CA 0.000 52.050 52.037 0.022 0.000 0.836 556 A CB 0.000 19.021 19.000 0.036 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486