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 3llm_1_B DATA FIRST_RESID 329 DATA SEQUENCE VVPWSPPQSN WNPWTSSNID EGPLAFATPE QISXDLKNEL XYQLEQDHDL DATA SEQUENCE QAILQERELL PVKKFESEIL EAISQNSVVI IRGATGCGKT TQVPQFILDD DATA SEQUENCE FIQNDRAAEC NIVVTQPRRI SAVSVAERVA FERGEEPGKS CGYSVRFESI DATA SEQUENCE LPRPHASIXF CTVGVLLRKL EAGIRGISHV IVDEIHERDI NTDFLLVVLR DATA SEQUENCE DVVQAYPEVR IVLXSATIDT SXFCEYFFNC PIIEV 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 329 V HA 0.000 nan 4.120 nan 0.000 0.244 329 V C 0.000 176.155 176.094 0.102 0.000 1.182 329 V CA 0.000 62.338 62.300 0.063 0.000 1.235 329 V CB 0.000 31.842 31.823 0.031 0.000 1.184 330 V N 0.709 120.707 119.914 0.139 0.000 3.083 330 V HA 0.784 4.903 4.120 -0.000 0.000 0.306 330 V C -2.095 174.143 176.094 0.240 0.000 1.077 330 V CA -1.173 61.219 62.300 0.154 0.000 1.073 330 V CB 1.081 32.979 31.823 0.124 0.000 1.081 330 V HN 0.861 nan 8.190 nan 0.000 0.474 331 P HA 0.425 nan 4.420 nan 0.000 0.286 331 P C -1.570 175.744 177.300 0.023 0.000 1.261 331 P CA -0.188 62.991 63.100 0.131 0.000 0.821 331 P CB 1.081 32.797 31.700 0.027 0.000 1.013 332 W N 2.019 123.040 121.300 -0.464 0.000 3.479 332 W HA 0.467 5.126 4.660 -0.001 0.000 0.304 332 W C -1.576 174.577 176.519 -0.610 0.000 1.243 332 W CA -0.044 56.902 57.345 -0.664 0.000 1.202 332 W CB 1.731 30.590 29.460 -1.002 0.000 1.346 332 W HN 0.596 nan 8.180 nan 0.000 0.539 333 S N 4.911 119.700 115.700 -1.520 0.000 2.588 333 S HA 0.755 5.225 4.470 -0.000 0.000 0.275 333 S C -2.967 170.458 174.600 -1.958 0.000 1.130 333 S CA -1.537 55.740 58.200 -1.538 0.000 0.855 333 S CB 2.500 65.227 63.200 -0.789 0.000 1.116 333 S HN 0.256 nan 8.310 nan 0.000 0.472 334 P HA 0.316 nan 4.420 nan 0.000 0.272 334 P C -2.701 174.330 177.300 -0.448 0.000 1.254 334 P CA -1.077 61.591 63.100 -0.721 0.000 0.795 334 P CB -1.289 30.225 31.700 -0.309 0.000 1.022 335 P HA 0.135 nan 4.420 nan 0.000 0.268 335 P C -0.347 176.919 177.300 -0.057 0.000 1.205 335 P CA 0.509 63.551 63.100 -0.097 0.000 0.771 335 P CB 0.338 32.032 31.700 -0.009 0.000 0.858 336 Q N 0.699 120.504 119.800 0.009 0.000 2.399 336 Q HA 0.304 4.644 4.340 -0.000 0.000 0.276 336 Q C 1.164 177.268 176.000 0.174 0.000 1.098 336 Q CA -0.518 55.313 55.803 0.046 0.000 0.827 336 Q CB 1.559 30.295 28.738 -0.004 0.000 1.386 336 Q HN 0.487 nan 8.270 nan 0.000 0.443 337 S N 1.271 117.053 115.700 0.136 0.000 2.356 337 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 337 S C 0.941 175.692 174.600 0.252 0.000 1.032 337 S CA 1.674 59.980 58.200 0.176 0.000 1.005 337 S CB -0.234 62.985 63.200 0.031 0.000 0.867 337 S HN 0.798 nan 8.310 nan 0.000 0.449 338 N N 0.108 118.892 118.700 0.140 0.000 2.320 338 N HA 0.063 4.803 4.740 -0.000 0.000 0.237 338 N C -0.527 175.054 175.510 0.117 0.000 1.129 338 N CA -0.569 52.529 53.050 0.080 0.000 0.854 338 N CB -0.350 38.143 38.487 0.010 0.000 1.083 338 N HN 0.745 nan 8.380 nan 0.000 0.504 339 W N 1.513 122.764 121.300 -0.081 0.000 2.532 339 W HA 0.410 5.070 4.660 0.000 0.000 0.321 339 W C -1.211 175.172 176.519 -0.227 0.000 1.037 339 W CA -0.864 56.393 57.345 -0.148 0.000 1.220 339 W CB 1.305 30.666 29.460 -0.166 0.000 1.361 339 W HN -0.124 nan 8.180 nan 0.000 0.468 340 N N 8.094 126.226 118.700 -0.947 0.000 2.527 340 N HA 0.164 4.904 4.740 -0.000 0.000 0.236 340 N C -1.570 173.227 175.510 -1.188 0.000 0.999 340 N CA -1.937 50.592 53.050 -0.868 0.000 0.935 340 N CB 1.663 39.817 38.487 -0.555 0.000 1.132 340 N HN 0.207 nan 8.380 nan 0.000 0.511 341 P HA -0.015 nan 4.420 nan 0.000 0.233 341 P C 0.614 177.566 177.300 -0.579 0.000 1.167 341 P CA 0.770 63.481 63.100 -0.649 0.000 0.770 341 P CB 0.004 31.311 31.700 -0.654 0.000 0.837 342 W N 0.715 121.892 121.300 -0.205 0.000 2.640 342 W HA 0.040 4.700 4.660 0.000 0.000 0.268 342 W C 1.948 178.371 176.519 -0.160 0.000 1.263 342 W CA 1.115 58.375 57.345 -0.142 0.000 1.344 342 W CB -0.796 28.583 29.460 -0.134 0.000 1.093 342 W HN -0.008 nan 8.180 nan 0.000 0.603 343 T N -3.518 110.992 114.554 -0.073 0.000 3.092 343 T HA 0.186 4.536 4.350 -0.000 0.000 0.258 343 T C 0.708 175.254 174.700 -0.257 0.000 1.031 343 T CA 0.205 62.227 62.100 -0.130 0.000 0.925 343 T CB -0.260 68.520 68.868 -0.147 0.000 1.036 343 T HN -0.084 nan 8.240 nan 0.000 0.544 344 S N 1.474 116.936 115.700 -0.397 0.000 3.447 344 S HA -0.106 4.364 4.470 -0.000 0.000 0.371 344 S C 0.262 174.451 174.600 -0.685 0.000 0.951 344 S CA 0.571 58.518 58.200 -0.421 0.000 1.269 344 S CB -2.297 60.937 63.200 0.057 0.000 0.919 344 S HN 1.325 nan 8.310 nan 0.000 0.516 345 S N -0.400 114.503 115.700 -1.329 0.000 2.550 345 S HA 0.605 5.075 4.470 -0.000 0.000 0.270 345 S C -0.745 173.459 174.600 -0.660 0.000 1.145 345 S CA -1.211 56.584 58.200 -0.676 0.000 0.852 345 S CB 1.041 64.042 63.200 -0.332 0.000 1.119 345 S HN 0.205 nan 8.310 nan 0.000 0.465 346 N N 0.697 119.340 118.700 -0.095 0.000 2.416 346 N HA 0.255 4.994 4.740 -0.000 0.000 0.246 346 N C -0.605 174.837 175.510 -0.114 0.000 1.260 346 N CA 0.191 53.257 53.050 0.025 0.000 0.897 346 N CB 0.135 38.677 38.487 0.092 0.000 1.110 346 N HN 0.629 nan 8.380 nan 0.000 0.439 347 I N 1.736 122.247 120.570 -0.099 0.000 2.304 347 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 347 I C 0.923 176.962 176.117 -0.130 0.000 1.018 347 I CA -0.133 61.093 61.300 -0.123 0.000 1.260 347 I CB 0.885 38.817 38.000 -0.112 0.000 1.390 347 I HN 0.358 nan 8.210 nan 0.000 0.475 348 D N 2.631 122.958 120.400 -0.123 0.000 2.597 348 D HA 0.009 4.648 4.640 -0.000 0.000 0.261 348 D C 0.360 176.581 176.300 -0.131 0.000 1.023 348 D CA 0.526 54.448 54.000 -0.130 0.000 0.927 348 D CB 0.490 41.244 40.800 -0.076 0.000 1.168 348 D HN 0.333 nan 8.370 nan 0.000 0.491 349 E N 0.100 120.245 120.200 -0.091 0.000 2.331 349 E HA 0.533 4.883 4.350 -0.000 0.000 0.272 349 E C 0.612 177.170 176.600 -0.070 0.000 1.036 349 E CA -0.082 56.279 56.400 -0.065 0.000 0.864 349 E CB 1.202 30.876 29.700 -0.044 0.000 1.035 349 E HN 0.461 nan 8.360 nan 0.000 0.408 350 G N 2.538 111.312 108.800 -0.043 0.000 2.592 350 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.684 350 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.684 350 G C -1.848 173.044 174.900 -0.013 0.000 1.291 350 G CA -0.387 44.699 45.100 -0.023 0.000 0.891 350 G HN 0.546 nan 8.290 nan 0.000 0.544 351 P HA -0.039 nan 4.420 nan 0.000 0.215 351 P C 2.040 179.356 177.300 0.026 0.000 1.153 351 P CA 1.416 64.537 63.100 0.035 0.000 0.853 351 P CB -0.046 31.671 31.700 0.030 0.000 0.788 352 L N -1.138 120.088 121.223 0.006 0.000 2.622 352 L HA 0.062 4.401 4.340 -0.000 0.000 0.233 352 L C 2.483 179.315 176.870 -0.063 0.000 1.156 352 L CA 0.485 55.333 54.840 0.013 0.000 0.866 352 L CB -0.981 41.130 42.059 0.087 0.000 0.980 352 L HN -0.085 nan 8.230 nan 0.000 0.448 353 A N 0.356 123.067 122.820 -0.181 0.000 1.978 353 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 353 A C 1.646 178.832 177.584 -0.662 0.000 1.170 353 A CA 1.743 53.498 52.037 -0.469 0.000 0.636 353 A CB -0.370 18.229 19.000 -0.669 0.000 0.810 353 A HN 0.440 nan 8.150 nan 0.000 0.448 354 F N -1.469 118.492 119.950 0.018 0.000 2.746 354 F HA 0.505 5.032 4.527 -0.001 0.000 0.320 354 F C 1.217 177.019 175.800 0.004 0.000 1.097 354 F CA -0.668 57.339 58.000 0.011 0.000 1.195 354 F CB -0.262 38.742 39.000 0.007 0.000 1.056 354 F HN 0.165 nan 8.300 nan 0.000 0.562 355 A N 1.060 123.952 122.820 0.120 0.000 2.507 355 A HA 0.401 4.721 4.320 -0.000 0.000 0.235 355 A C 0.771 178.379 177.584 0.039 0.000 1.070 355 A CA 0.451 52.528 52.037 0.066 0.000 0.768 355 A CB -0.228 18.782 19.000 0.016 0.000 1.011 355 A HN 0.297 nan 8.150 nan 0.000 0.502 356 T N -0.333 114.235 114.554 0.023 0.000 2.928 356 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 356 T C -2.019 172.664 174.700 -0.027 0.000 1.008 356 T CA -1.699 60.406 62.100 0.009 0.000 1.057 356 T CB 1.309 70.187 68.868 0.017 0.000 1.018 356 T HN 0.291 nan 8.240 nan 0.000 0.493 357 P HA -0.106 nan 4.420 nan 0.000 0.216 357 P C 1.196 178.479 177.300 -0.028 0.000 1.153 357 P CA 1.120 64.192 63.100 -0.046 0.000 0.858 357 P CB 0.093 31.785 31.700 -0.014 0.000 0.789 358 E N -0.531 119.663 120.200 -0.009 0.000 2.077 358 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 358 E C 2.161 178.758 176.600 -0.005 0.000 0.989 358 E CA 1.234 57.633 56.400 -0.001 0.000 0.800 358 E CB -0.884 28.819 29.700 0.004 0.000 0.746 358 E HN 0.385 nan 8.360 nan 0.000 0.452 359 Q N -0.013 119.781 119.800 -0.009 0.000 2.030 359 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 359 Q C 2.320 178.307 176.000 -0.022 0.000 0.986 359 Q CA 1.456 57.253 55.803 -0.009 0.000 0.843 359 Q CB -0.285 28.451 28.738 -0.003 0.000 0.904 359 Q HN 0.316 nan 8.270 nan 0.000 0.420 360 I N 0.523 121.060 120.570 -0.054 0.000 2.226 360 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 360 I C 1.235 177.328 176.117 -0.040 0.000 1.100 360 I CA 0.268 61.516 61.300 -0.086 0.000 1.374 360 I CB -0.180 37.684 38.000 -0.226 0.000 1.057 360 I HN 0.028 nan 8.210 nan 0.000 0.413 364 L N 0.919 122.160 121.223 0.030 0.000 2.270 364 L HA 0.231 4.571 4.340 -0.000 0.000 0.210 364 L C 2.295 179.195 176.870 0.051 0.000 1.104 364 L CA 0.692 55.558 54.840 0.044 0.000 0.804 364 L CB -0.118 41.974 42.059 0.056 0.000 0.937 364 L HN 0.022 nan 8.230 nan 0.000 0.450 365 K N 0.493 120.921 120.400 0.047 0.000 2.025 365 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 365 K C 1.827 178.457 176.600 0.050 0.000 1.049 365 K CA 1.616 57.932 56.287 0.048 0.000 0.933 365 K CB 0.082 32.606 32.500 0.040 0.000 0.714 365 K HN 0.178 nan 8.250 nan 0.000 0.438 366 N N 0.361 119.090 118.700 0.048 0.000 2.149 366 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 366 N C 1.657 177.219 175.510 0.085 0.000 1.019 366 N CA 1.188 54.275 53.050 0.061 0.000 0.857 366 N CB -0.197 38.321 38.487 0.050 0.000 0.997 366 N HN 0.131 nan 8.380 nan 0.000 0.426 367 E N 0.083 120.323 120.200 0.066 0.000 2.208 367 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 367 E C 0.970 177.632 176.600 0.104 0.000 0.988 367 E CA 0.067 56.512 56.400 0.074 0.000 0.828 367 E CB -0.222 29.499 29.700 0.035 0.000 0.763 367 E HN 0.288 nan 8.360 nan 0.000 0.478 371 Q N 1.645 121.607 119.800 0.271 0.000 2.197 371 Q HA -0.118 4.221 4.340 -0.000 0.000 0.207 371 Q C 1.828 177.846 176.000 0.030 0.000 0.984 371 Q CA 2.527 58.427 55.803 0.163 0.000 0.869 371 Q CB -1.119 27.688 28.738 0.116 0.000 0.906 371 Q HN 0.695 nan 8.270 nan 0.000 0.426 372 L N -0.089 121.135 121.223 0.001 0.000 2.027 372 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 372 L C 2.964 179.786 176.870 -0.080 0.000 1.074 372 L CA 1.443 56.263 54.840 -0.033 0.000 0.745 372 L CB -0.558 41.489 42.059 -0.021 0.000 0.898 372 L HN 0.622 nan 8.230 nan 0.000 0.433 373 E N -0.719 119.398 120.200 -0.138 0.000 2.526 373 E HA -0.071 4.278 4.350 -0.000 0.000 0.198 373 E C 1.677 178.118 176.600 -0.266 0.000 1.091 373 E CA 0.917 57.200 56.400 -0.195 0.000 0.880 373 E CB -0.140 29.424 29.700 -0.227 0.000 0.873 373 E HN 0.478 nan 8.360 nan 0.000 0.527 374 Q N -0.843 118.813 119.800 -0.240 0.000 2.599 374 Q HA 0.098 4.438 4.340 -0.000 0.000 0.229 374 Q C 0.160 176.121 176.000 -0.065 0.000 0.800 374 Q CA 0.228 55.923 55.803 -0.180 0.000 0.937 374 Q CB 0.604 29.218 28.738 -0.207 0.000 1.285 374 Q HN 0.673 nan 8.270 nan 0.000 0.600 375 D N 0.172 120.551 120.400 -0.034 0.000 2.344 375 D HA 0.205 4.845 4.640 -0.000 0.000 0.253 375 D C 0.872 177.153 176.300 -0.031 0.000 1.255 375 D CA 0.905 54.895 54.000 -0.018 0.000 0.894 375 D CB 0.738 41.533 40.800 -0.008 0.000 1.067 375 D HN 0.610 nan 8.370 nan 0.000 0.492 376 H N 2.848 121.902 119.070 -0.026 0.000 2.436 376 H HA -0.058 4.498 4.556 -0.000 0.000 0.294 376 H C 1.370 176.684 175.328 -0.023 0.000 1.048 376 H CA 1.380 57.412 56.048 -0.026 0.000 1.353 376 H CB -0.091 29.659 29.762 -0.019 0.000 1.414 376 H HN 0.390 nan 8.280 nan 0.000 0.536 377 D N 0.121 120.509 120.400 -0.021 0.000 2.178 377 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 377 D C 2.215 178.484 176.300 -0.052 0.000 0.980 377 D CA 1.023 55.008 54.000 -0.024 0.000 0.842 377 D CB -0.308 40.483 40.800 -0.015 0.000 0.948 377 D HN 0.452 nan 8.370 nan 0.000 0.472 378 L N 1.091 122.275 121.223 -0.064 0.000 2.046 378 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 378 L C 2.374 179.207 176.870 -0.062 0.000 1.077 378 L CA 1.537 56.325 54.840 -0.086 0.000 0.747 378 L CB -0.802 41.216 42.059 -0.068 0.000 0.896 378 L HN -0.107 nan 8.230 nan 0.000 0.432 379 Q N -0.944 118.832 119.800 -0.041 0.000 2.181 379 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 379 Q C 2.472 178.458 176.000 -0.022 0.000 0.980 379 Q CA 1.205 56.991 55.803 -0.028 0.000 0.862 379 Q CB -1.172 27.552 28.738 -0.024 0.000 0.905 379 Q HN 0.816 nan 8.270 nan 0.000 0.429 380 A N 0.255 123.062 122.820 -0.022 0.000 1.929 380 A HA -0.035 4.284 4.320 -0.000 0.000 0.216 380 A C 2.129 179.709 177.584 -0.008 0.000 1.176 380 A CA 1.327 53.358 52.037 -0.009 0.000 0.628 380 A CB -0.457 18.543 19.000 0.000 0.000 0.816 380 A HN 0.536 nan 8.150 nan 0.000 0.444 381 I N -0.114 120.436 120.570 -0.034 0.000 2.202 381 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 381 I C 2.273 178.378 176.117 -0.019 0.000 1.091 381 I CA 0.971 62.245 61.300 -0.043 0.000 1.368 381 I CB -0.398 37.507 38.000 -0.157 0.000 1.058 381 I HN 0.258 nan 8.210 nan 0.000 0.410 382 L N 0.633 121.841 121.223 -0.025 0.000 2.081 382 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 382 L C 3.230 180.108 176.870 0.014 0.000 1.080 382 L CA 2.033 56.874 54.840 0.002 0.000 0.754 382 L CB -1.367 40.691 42.059 -0.001 0.000 0.893 382 L HN 0.431 nan 8.230 nan 0.000 0.433 383 Q N 0.137 119.941 119.800 0.007 0.000 2.046 383 Q HA -0.230 4.109 4.340 -0.000 0.000 0.200 383 Q C 2.094 178.106 176.000 0.020 0.000 0.975 383 Q CA 1.897 57.706 55.803 0.010 0.000 0.836 383 Q CB -1.117 27.624 28.738 0.005 0.000 0.896 383 Q HN 0.487 nan 8.270 nan 0.000 0.428 384 E N -0.070 120.145 120.200 0.025 0.000 2.118 384 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 384 E C 2.264 178.892 176.600 0.047 0.000 0.992 384 E CA 1.189 57.612 56.400 0.037 0.000 0.804 384 E CB -0.297 29.432 29.700 0.048 0.000 0.741 384 E HN 0.750 nan 8.360 nan 0.000 0.458 385 R N 0.044 120.575 120.500 0.052 0.000 2.073 385 R HA -0.091 4.248 4.340 -0.000 0.000 0.234 385 R C 2.559 178.911 176.300 0.086 0.000 1.134 385 R CA 1.592 57.737 56.100 0.076 0.000 0.952 385 R CB -0.280 30.072 30.300 0.086 0.000 0.850 385 R HN 0.410 nan 8.270 nan 0.000 0.433 386 E N 0.455 120.690 120.200 0.059 0.000 2.273 386 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 386 E C 1.569 178.188 176.600 0.032 0.000 1.002 386 E CA 0.867 57.291 56.400 0.040 0.000 0.828 386 E CB -0.008 29.699 29.700 0.013 0.000 0.747 386 E HN 0.162 nan 8.360 nan 0.000 0.491 387 L N 0.385 121.629 121.223 0.035 0.000 2.492 387 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 387 L C 0.954 177.847 176.870 0.038 0.000 1.132 387 L CA 0.625 55.482 54.840 0.027 0.000 0.850 387 L CB -0.319 41.755 42.059 0.025 0.000 0.966 387 L HN 0.001 nan 8.230 nan 0.000 0.454 388 L N 0.313 121.573 121.223 0.062 0.000 2.417 388 L HA 0.112 4.451 4.340 -0.000 0.000 0.268 388 L C -0.813 176.106 176.870 0.082 0.000 1.158 388 L CA -1.349 53.535 54.840 0.074 0.000 0.819 388 L CB 0.163 42.276 42.059 0.090 0.000 1.112 388 L HN -0.082 nan 8.230 nan 0.000 0.458 389 P HA -0.200 nan 4.420 nan 0.000 0.217 389 P C 1.552 178.956 177.300 0.173 0.000 1.148 389 P CA 0.879 64.043 63.100 0.106 0.000 0.834 389 P CB 0.240 32.013 31.700 0.122 0.000 0.783 390 V N -0.422 119.625 119.914 0.222 0.000 2.871 390 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 390 V C 2.339 178.645 176.094 0.353 0.000 1.082 390 V CA 1.665 64.179 62.300 0.357 0.000 1.105 390 V CB -0.801 31.194 31.823 0.287 0.000 0.713 390 V HN -0.018 nan 8.190 nan 0.000 0.473 391 K N 1.061 121.600 120.400 0.232 0.000 2.152 391 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 391 K C 1.927 178.440 176.600 -0.145 0.000 1.048 391 K CA 1.800 58.132 56.287 0.075 0.000 0.933 391 K CB -0.377 32.154 32.500 0.051 0.000 0.721 391 K HN 0.494 nan 8.250 nan 0.000 0.447 392 K N -0.842 119.382 120.400 -0.293 0.000 2.127 392 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 392 K C 1.216 177.461 176.600 -0.591 0.000 1.047 392 K CA 1.776 57.703 56.287 -0.599 0.000 0.927 392 K CB -0.237 31.579 32.500 -1.139 0.000 0.716 392 K HN 0.176 nan 8.250 nan 0.000 0.450 393 F N 0.454 120.418 119.950 0.022 0.000 2.664 393 F HA 0.163 4.690 4.527 -0.000 0.000 0.303 393 F C 1.788 177.593 175.800 0.008 0.000 1.092 393 F CA -0.469 57.548 58.000 0.028 0.000 1.305 393 F CB -0.162 38.878 39.000 0.066 0.000 1.054 393 F HN 0.045 nan 8.300 nan 0.000 0.565 394 E N 0.684 120.877 120.200 -0.013 0.000 2.136 394 E HA -0.269 4.080 4.350 -0.000 0.000 0.208 394 E C 2.011 178.576 176.600 -0.059 0.000 1.035 394 E CA 2.240 58.502 56.400 -0.230 0.000 0.838 394 E CB -0.037 29.264 29.700 -0.666 0.000 0.748 394 E HN 0.294 nan 8.360 nan 0.000 0.459 395 S N -0.116 115.563 115.700 -0.035 0.000 2.357 395 S HA -0.150 4.320 4.470 -0.000 0.000 0.221 395 S C 1.800 176.434 174.600 0.056 0.000 1.031 395 S CA 0.975 59.175 58.200 0.001 0.000 0.982 395 S CB -0.263 62.929 63.200 -0.013 0.000 0.853 395 S HN 0.344 nan 8.310 nan 0.000 0.458 396 E N 0.663 120.923 120.200 0.101 0.000 2.097 396 E HA -0.192 4.157 4.350 -0.000 0.000 0.196 396 E C 1.837 178.498 176.600 0.102 0.000 1.000 396 E CA 1.210 57.677 56.400 0.112 0.000 0.804 396 E CB -0.152 29.647 29.700 0.165 0.000 0.740 396 E HN 0.489 nan 8.360 nan 0.000 0.454 397 I N 0.414 121.063 120.570 0.132 0.000 2.193 397 I HA -0.264 3.905 4.170 -0.000 0.000 0.240 397 I C 2.427 178.621 176.117 0.128 0.000 1.084 397 I CA 0.650 62.032 61.300 0.136 0.000 1.365 397 I CB -0.204 37.919 38.000 0.206 0.000 1.064 397 I HN 0.146 nan 8.210 nan 0.000 0.410 398 L N 0.394 121.694 121.223 0.128 0.000 2.012 398 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 398 L C 2.641 179.570 176.870 0.098 0.000 1.073 398 L CA 1.613 56.527 54.840 0.123 0.000 0.748 398 L CB -0.661 41.449 42.059 0.086 0.000 0.891 398 L HN 0.329 nan 8.230 nan 0.000 0.431 399 E N 0.148 120.391 120.200 0.071 0.000 2.058 399 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 399 E C 2.212 178.850 176.600 0.064 0.000 0.997 399 E CA 1.350 57.783 56.400 0.056 0.000 0.801 399 E CB -0.007 29.719 29.700 0.044 0.000 0.746 399 E HN 0.475 nan 8.360 nan 0.000 0.450 400 A N 1.029 123.889 122.820 0.067 0.000 1.877 400 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 400 A C 2.165 179.790 177.584 0.067 0.000 1.186 400 A CA 1.231 53.303 52.037 0.059 0.000 0.620 400 A CB -0.611 18.421 19.000 0.053 0.000 0.822 400 A HN 0.300 nan 8.150 nan 0.000 0.443 401 I N -0.730 119.895 120.570 0.091 0.000 2.286 401 I HA -0.206 3.963 4.170 -0.000 0.000 0.248 401 I C 2.709 178.899 176.117 0.121 0.000 1.115 401 I CA 1.535 62.902 61.300 0.112 0.000 1.392 401 I CB -0.209 37.894 38.000 0.171 0.000 1.065 401 I HN 0.362 nan 8.210 nan 0.000 0.418 402 S N -0.126 115.650 115.700 0.126 0.000 2.447 402 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 402 S C 1.771 176.417 174.600 0.078 0.000 1.006 402 S CA 1.231 59.502 58.200 0.119 0.000 0.957 402 S CB -0.043 63.212 63.200 0.091 0.000 0.773 402 S HN 0.481 nan 8.310 nan 0.000 0.507 403 Q N 0.007 119.845 119.800 0.062 0.000 2.281 403 Q HA 0.291 4.631 4.340 -0.000 0.000 0.215 403 Q C -0.487 175.538 176.000 0.043 0.000 0.867 403 Q CA 0.028 55.860 55.803 0.047 0.000 0.940 403 Q CB 0.515 29.277 28.738 0.041 0.000 1.111 403 Q HN 0.400 nan 8.270 nan 0.000 0.513 404 N N -0.702 118.023 118.700 0.042 0.000 2.235 404 N HA 0.186 4.926 4.740 -0.000 0.000 0.293 404 N C -0.269 175.252 175.510 0.018 0.000 1.083 404 N CA -0.190 52.880 53.050 0.035 0.000 0.801 404 N CB 2.126 40.635 38.487 0.036 0.000 1.559 404 N HN -0.192 nan 8.380 nan 0.000 0.472 405 S N 0.051 115.762 115.700 0.017 0.000 2.387 405 S HA 0.061 4.530 4.470 -0.000 0.000 0.226 405 S C 0.765 175.338 174.600 -0.044 0.000 1.026 405 S CA 0.587 58.781 58.200 -0.010 0.000 0.972 405 S CB 0.306 63.519 63.200 0.023 0.000 0.814 405 S HN 0.379 nan 8.310 nan 0.000 0.477 406 V N 1.176 121.070 119.914 -0.034 0.000 2.709 406 V HA 0.622 4.742 4.120 -0.000 0.000 0.308 406 V C -0.791 175.256 176.094 -0.079 0.000 1.062 406 V CA -0.623 61.602 62.300 -0.125 0.000 0.901 406 V CB 2.015 33.708 31.823 -0.218 0.000 1.003 406 V HN -0.032 nan 8.190 nan 0.000 0.425 407 V N 4.992 124.844 119.914 -0.103 0.000 2.841 407 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 407 V C -0.703 175.344 176.094 -0.080 0.000 1.090 407 V CA -0.450 61.819 62.300 -0.053 0.000 0.930 407 V CB 2.390 34.206 31.823 -0.012 0.000 1.014 407 V HN 0.722 nan 8.190 nan 0.000 0.425 408 I N 5.000 125.542 120.570 -0.046 0.000 2.354 408 I HA 0.499 4.668 4.170 -0.000 0.000 0.292 408 I C -0.663 175.436 176.117 -0.031 0.000 0.989 408 I CA -0.389 60.882 61.300 -0.048 0.000 1.188 408 I CB 1.548 39.543 38.000 -0.008 0.000 1.342 408 I HN 0.388 nan 8.210 nan 0.000 0.457 409 I N 7.084 127.631 120.570 -0.038 0.000 2.378 409 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 409 I C -0.121 175.977 176.117 -0.031 0.000 0.992 409 I CA -0.620 60.662 61.300 -0.029 0.000 1.154 409 I CB 1.392 39.383 38.000 -0.015 0.000 1.315 409 I HN 0.627 nan 8.210 nan 0.000 0.448 410 R N 4.651 125.128 120.500 -0.037 0.000 2.795 410 R HA 0.964 5.304 4.340 -0.000 0.000 0.275 410 R C -0.827 175.444 176.300 -0.049 0.000 0.981 410 R CA -0.856 55.224 56.100 -0.033 0.000 0.917 410 R CB 2.570 32.859 30.300 -0.018 0.000 1.202 410 R HN 0.743 nan 8.270 nan 0.000 0.469 411 G N 0.154 108.929 108.800 -0.043 0.000 2.361 411 G HA2 0.433 4.393 3.960 -0.000 0.000 0.299 411 G HA3 0.433 4.393 3.960 -0.000 0.000 0.299 411 G C -1.381 173.496 174.900 -0.039 0.000 1.544 411 G CA -0.526 44.551 45.100 -0.038 0.000 0.860 411 G HN 0.755 nan 8.290 nan 0.000 0.610 412 A N 0.450 123.253 122.820 -0.028 0.000 2.466 412 A HA 0.615 4.935 4.320 -0.000 0.000 0.238 412 A C 1.121 178.691 177.584 -0.024 0.000 1.074 412 A CA 0.829 52.845 52.037 -0.034 0.000 0.774 412 A CB -0.162 18.828 19.000 -0.016 0.000 1.015 412 A HN 1.459 nan 8.150 nan 0.000 0.498 413 T N 1.093 115.626 114.554 -0.035 0.000 2.891 413 T HA 0.381 4.730 4.350 -0.000 0.000 0.296 413 T C 1.459 176.160 174.700 0.003 0.000 1.025 413 T CA 1.754 63.846 62.100 -0.014 0.000 1.149 413 T CB 0.253 69.113 68.868 -0.014 0.000 1.007 413 T HN 2.068 nan 8.240 nan 0.000 0.528 414 G N 1.330 110.137 108.800 0.011 0.000 2.184 414 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.206 414 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.206 414 G C 1.272 176.191 174.900 0.033 0.000 0.995 414 G CA 0.009 45.120 45.100 0.019 0.000 0.651 414 G HN 0.778 nan 8.290 nan 0.000 0.511 415 C N 0.213 119.537 119.300 0.039 0.000 2.450 415 C HA 0.491 4.951 4.460 -0.000 0.000 0.279 415 C C 2.422 177.454 174.990 0.070 0.000 1.335 415 C CA 1.811 60.870 59.018 0.068 0.000 1.749 415 C CB -0.821 26.967 27.740 0.080 0.000 1.963 415 C HN 2.091 nan 8.230 nan 0.000 0.501 416 G N -0.095 108.729 108.800 0.039 0.000 2.148 416 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.157 416 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.157 416 G C 0.721 175.603 174.900 -0.029 0.000 1.012 416 G CA 0.283 45.390 45.100 0.012 0.000 0.677 416 G HN 0.472 nan 8.290 nan 0.000 0.506 417 K N -0.205 120.192 120.400 -0.006 0.000 2.009 417 K HA -0.084 4.235 4.320 -0.000 0.000 0.210 417 K C 2.589 179.165 176.600 -0.040 0.000 1.049 417 K CA 2.019 58.293 56.287 -0.021 0.000 0.929 417 K CB -0.318 32.183 32.500 0.002 0.000 0.714 417 K HN 0.323 nan 8.250 nan 0.000 0.440 418 T N 0.570 115.119 114.554 -0.008 0.000 2.674 418 T HA -0.132 4.217 4.350 -0.000 0.000 0.265 418 T C 2.122 176.840 174.700 0.031 0.000 1.039 418 T CA 2.062 64.177 62.100 0.025 0.000 1.150 418 T CB -0.406 68.480 68.868 0.030 0.000 0.864 418 T HN 0.512 nan 8.240 nan 0.000 0.427 419 T N -0.350 114.197 114.554 -0.011 0.000 3.067 419 T HA 0.071 4.421 4.350 -0.000 0.000 0.261 419 T C 1.751 176.403 174.700 -0.080 0.000 1.110 419 T CA 0.366 62.457 62.100 -0.014 0.000 1.113 419 T CB 0.042 68.899 68.868 -0.017 0.000 0.917 419 T HN 0.162 nan 8.240 nan 0.000 0.499 420 Q N 0.308 119.980 119.800 -0.214 0.000 2.442 420 Q HA 0.319 4.658 4.340 -0.000 0.000 0.228 420 Q C 2.550 178.033 176.000 -0.863 0.000 0.902 420 Q CA 0.418 55.900 55.803 -0.535 0.000 0.933 420 Q CB -0.344 28.004 28.738 -0.649 0.000 1.071 420 Q HN 0.442 nan 8.270 nan 0.000 0.562 421 V N 2.379 121.965 119.914 -0.547 0.000 2.343 421 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 421 V C -0.772 175.209 176.094 -0.189 0.000 1.051 421 V CA 1.907 63.979 62.300 -0.380 0.000 1.036 421 V CB -1.502 30.246 31.823 -0.125 0.000 0.654 421 V HN 0.177 nan 8.190 nan 0.000 0.451 422 P HA -0.189 nan 4.420 nan 0.000 0.216 422 P C 1.731 179.002 177.300 -0.049 0.000 1.150 422 P CA 1.477 64.522 63.100 -0.093 0.000 0.843 422 P CB -0.050 31.608 31.700 -0.070 0.000 0.787 423 Q N -2.087 117.681 119.800 -0.054 0.000 2.123 423 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 423 Q C 1.927 178.042 176.000 0.192 0.000 0.966 423 Q CA 1.048 56.878 55.803 0.046 0.000 0.845 423 Q CB -0.508 28.255 28.738 0.041 0.000 0.907 423 Q HN 0.223 nan 8.270 nan 0.000 0.439 424 F N 0.834 120.812 119.950 0.047 0.000 2.161 424 F HA -0.190 4.337 4.527 -0.001 0.000 0.300 424 F C 2.068 177.906 175.800 0.063 0.000 1.089 424 F CA 0.707 58.738 58.000 0.053 0.000 1.282 424 F CB -0.772 38.262 39.000 0.056 0.000 1.010 424 F HN 0.043 nan 8.300 nan 0.000 0.485 425 I N -0.992 119.710 120.570 0.220 0.000 2.286 425 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 425 I C 2.382 178.613 176.117 0.190 0.000 1.104 425 I CA 0.585 61.974 61.300 0.148 0.000 1.397 425 I CB -0.498 37.439 38.000 -0.106 0.000 1.072 425 I HN 0.049 nan 8.210 nan 0.000 0.417 426 L N 0.760 122.041 121.223 0.098 0.000 1.976 426 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 426 L C 1.974 178.958 176.870 0.190 0.000 1.071 426 L CA 2.049 56.952 54.840 0.104 0.000 0.746 426 L CB -0.849 41.247 42.059 0.062 0.000 0.890 426 L HN 0.183 nan 8.230 nan 0.000 0.432 427 D N -0.617 119.886 120.400 0.172 0.000 2.178 427 D HA -0.212 4.427 4.640 -0.000 0.000 0.201 427 D C 1.785 178.171 176.300 0.143 0.000 0.980 427 D CA 1.451 55.541 54.000 0.150 0.000 0.842 427 D CB -0.145 40.741 40.800 0.143 0.000 0.948 427 D HN 0.530 nan 8.370 nan 0.000 0.472 428 D N -0.960 119.543 120.400 0.171 0.000 2.178 428 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 428 D C 1.724 178.058 176.300 0.056 0.000 0.974 428 D CA 0.703 54.761 54.000 0.096 0.000 0.841 428 D CB -0.084 40.774 40.800 0.097 0.000 0.953 428 D HN 0.127 nan 8.370 nan 0.000 0.478 429 F N -0.156 119.822 119.950 0.047 0.000 2.270 429 F HA 0.147 4.674 4.527 -0.001 0.000 0.295 429 F C 2.135 177.963 175.800 0.047 0.000 1.087 429 F CA 0.357 58.389 58.000 0.053 0.000 1.365 429 F CB -0.002 39.035 39.000 0.062 0.000 1.056 429 F HN -0.027 nan 8.300 nan 0.000 0.506 430 I N -0.337 120.364 120.570 0.218 0.000 2.113 430 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 430 I C 2.451 178.616 176.117 0.080 0.000 1.070 430 I CA 1.019 62.400 61.300 0.134 0.000 1.332 430 I CB -0.537 37.531 38.000 0.114 0.000 1.044 430 I HN 0.089 nan 8.210 nan 0.000 0.402 431 Q N 0.755 120.592 119.800 0.062 0.000 2.112 431 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 431 Q C 1.313 177.319 176.000 0.009 0.000 0.987 431 Q CA 1.653 57.475 55.803 0.030 0.000 0.858 431 Q CB -0.861 27.888 28.738 0.019 0.000 0.905 431 Q HN 0.539 nan 8.270 nan 0.000 0.420 432 N N 1.256 119.950 118.700 -0.010 0.000 2.346 432 N HA 0.012 4.751 4.740 -0.000 0.000 0.225 432 N C -0.975 174.524 175.510 -0.019 0.000 1.144 432 N CA 0.070 53.099 53.050 -0.036 0.000 0.837 432 N CB 0.411 38.844 38.487 -0.090 0.000 1.069 432 N HN 0.043 nan 8.380 nan 0.000 0.487 433 D N -0.427 119.982 120.400 0.015 0.000 2.800 433 D HA -0.208 4.431 4.640 -0.000 0.000 0.232 433 D C 0.437 176.764 176.300 0.044 0.000 1.137 433 D CA 0.616 54.632 54.000 0.028 0.000 0.718 433 D CB -0.830 39.978 40.800 0.014 0.000 1.084 433 D HN 0.458 nan 8.370 nan 0.000 0.432 434 R N -0.608 119.940 120.500 0.080 0.000 2.565 434 R HA 0.367 4.707 4.340 -0.000 0.000 0.347 434 R C 1.948 178.413 176.300 0.276 0.000 1.010 434 R CA 0.572 56.764 56.100 0.154 0.000 1.126 434 R CB 0.462 30.807 30.300 0.076 0.000 1.331 434 R HN 0.148 nan 8.270 nan 0.000 0.552 435 A N 0.764 123.700 122.820 0.192 0.000 2.032 435 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 435 A C 2.168 179.838 177.584 0.144 0.000 1.165 435 A CA 1.924 54.071 52.037 0.183 0.000 0.645 435 A CB -0.328 18.745 19.000 0.122 0.000 0.807 435 A HN 0.381 nan 8.150 nan 0.000 0.453 436 A N -0.305 122.572 122.820 0.096 0.000 2.067 436 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 436 A C 1.636 179.288 177.584 0.114 0.000 1.158 436 A CA 1.227 53.294 52.037 0.050 0.000 0.661 436 A CB -0.334 18.644 19.000 -0.036 0.000 0.801 436 A HN 0.634 nan 8.150 nan 0.000 0.452 437 E N -1.377 118.925 120.200 0.170 0.000 2.445 437 E HA 0.114 4.463 4.350 -0.000 0.000 0.189 437 E C -0.501 176.109 176.600 0.016 0.000 1.069 437 E CA -0.322 56.185 56.400 0.179 0.000 0.871 437 E CB -0.108 29.798 29.700 0.343 0.000 0.991 437 E HN 0.429 nan 8.360 nan 0.000 0.481 438 C N 0.869 120.125 119.300 -0.072 0.000 2.446 438 C HA 0.463 4.923 4.460 -0.000 0.000 0.329 438 C C -1.292 173.656 174.990 -0.071 0.000 1.166 438 C CA -0.663 58.184 59.018 -0.285 0.000 1.341 438 C CB -0.356 27.057 27.740 -0.544 0.000 1.970 438 C HN 0.234 nan 8.230 nan 0.000 0.452 439 N N 4.294 122.981 118.700 -0.022 0.000 2.264 439 N HA 0.744 5.484 4.740 -0.000 0.000 0.288 439 N C -1.509 174.088 175.510 0.146 0.000 1.094 439 N CA -0.435 52.667 53.050 0.088 0.000 0.817 439 N CB 1.636 40.097 38.487 -0.044 0.000 1.604 439 N HN 0.574 nan 8.380 nan 0.000 0.473 440 I N 1.302 122.006 120.570 0.223 0.000 2.447 440 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 440 I C -0.863 175.355 176.117 0.169 0.000 1.023 440 I CA -1.121 60.255 61.300 0.126 0.000 1.083 440 I CB 1.878 39.838 38.000 -0.067 0.000 1.245 440 I HN 0.191 nan 8.210 nan 0.000 0.434 441 V N 8.001 128.015 119.914 0.165 0.000 2.472 441 V HA 0.596 4.716 4.120 -0.000 0.000 0.290 441 V C -0.551 175.484 176.094 -0.097 0.000 1.037 441 V CA -0.188 62.150 62.300 0.062 0.000 0.908 441 V CB 1.985 33.921 31.823 0.188 0.000 0.985 441 V HN 0.471 nan 8.190 nan 0.000 0.454 442 V N 5.674 125.446 119.914 -0.237 0.000 2.577 442 V HA 0.529 4.649 4.120 -0.000 0.000 0.303 442 V C 0.122 176.167 176.094 -0.082 0.000 1.042 442 V CA -0.286 61.876 62.300 -0.230 0.000 0.872 442 V CB 2.215 33.727 31.823 -0.517 0.000 0.998 442 V HN 1.038 nan 8.190 nan 0.000 0.423 443 T N 2.106 116.645 114.554 -0.024 0.000 2.928 443 T HA 0.749 5.099 4.350 -0.000 0.000 0.284 443 T C -0.635 174.089 174.700 0.039 0.000 1.008 443 T CA -0.734 61.374 62.100 0.014 0.000 1.057 443 T CB 1.957 70.821 68.868 -0.007 0.000 1.018 443 T HN 0.516 nan 8.240 nan 0.000 0.493 444 Q N 1.051 120.877 119.800 0.044 0.000 2.433 444 Q HA 0.379 4.718 4.340 -0.000 0.000 0.279 444 Q C -2.112 173.883 176.000 -0.008 0.000 1.105 444 Q CA -2.330 53.487 55.803 0.025 0.000 0.815 444 Q CB 2.206 30.968 28.738 0.039 0.000 1.403 444 Q HN 0.473 nan 8.270 nan 0.000 0.435 445 P HA 0.053 nan 4.420 nan 0.000 0.236 445 P C -0.214 177.067 177.300 -0.031 0.000 1.177 445 P CA 0.726 63.802 63.100 -0.039 0.000 0.773 445 P CB 0.891 32.552 31.700 -0.064 0.000 0.878 446 R N -1.467 119.014 120.500 -0.030 0.000 2.707 446 R HA 0.345 4.684 4.340 -0.000 0.000 0.272 446 R C 1.224 177.499 176.300 -0.041 0.000 1.011 446 R CA -0.814 55.266 56.100 -0.034 0.000 0.893 446 R CB 1.718 31.996 30.300 -0.037 0.000 1.233 446 R HN -0.309 nan 8.270 nan 0.000 0.464 447 R N 1.327 121.801 120.500 -0.044 0.000 2.097 447 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 447 R C 1.782 178.025 176.300 -0.095 0.000 1.135 447 R CA 1.998 58.062 56.100 -0.060 0.000 0.934 447 R CB -0.274 29.999 30.300 -0.045 0.000 0.846 447 R HN 0.619 nan 8.270 nan 0.000 0.431 448 I N 0.472 120.992 120.570 -0.084 0.000 2.091 448 I HA -0.397 3.773 4.170 -0.000 0.000 0.240 448 I C 2.261 178.302 176.117 -0.127 0.000 1.046 448 I CA 1.975 63.212 61.300 -0.103 0.000 1.306 448 I CB -0.338 37.617 38.000 -0.076 0.000 1.018 448 I HN 0.309 nan 8.210 nan 0.000 0.404 449 S N 0.770 116.411 115.700 -0.098 0.000 2.356 449 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 449 S C 2.237 176.759 174.600 -0.130 0.000 1.032 449 S CA 1.226 59.366 58.200 -0.100 0.000 1.005 449 S CB -0.555 62.609 63.200 -0.059 0.000 0.867 449 S HN 0.584 nan 8.310 nan 0.000 0.449 450 A N 1.389 124.150 122.820 -0.097 0.000 1.927 450 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 450 A C 2.379 179.826 177.584 -0.228 0.000 1.185 450 A CA 2.025 54.016 52.037 -0.077 0.000 0.639 450 A CB -1.028 17.959 19.000 -0.021 0.000 0.820 450 A HN 0.364 nan 8.150 nan 0.000 0.451 451 V N 0.448 120.156 119.914 -0.343 0.000 2.273 451 V HA -0.190 3.930 4.120 -0.000 0.000 0.242 451 V C 2.887 178.753 176.094 -0.379 0.000 1.035 451 V CA 2.223 64.184 62.300 -0.564 0.000 1.013 451 V CB -1.020 30.451 31.823 -0.586 0.000 0.652 451 V HN 0.723 nan 8.190 nan 0.000 0.452 452 S N 0.351 115.886 115.700 -0.274 0.000 2.382 452 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 452 S C 1.953 176.405 174.600 -0.246 0.000 1.027 452 S CA 1.497 59.566 58.200 -0.218 0.000 0.991 452 S CB -0.675 62.427 63.200 -0.162 0.000 0.823 452 S HN 0.327 nan 8.310 nan 0.000 0.469 453 V N 2.381 122.106 119.914 -0.315 0.000 2.427 453 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 453 V C 2.973 178.650 176.094 -0.695 0.000 1.051 453 V CA 1.504 63.538 62.300 -0.444 0.000 1.048 453 V CB -1.411 30.147 31.823 -0.442 0.000 0.666 453 V HN 0.623 nan 8.190 nan 0.000 0.456 454 A N -0.361 122.033 122.820 -0.709 0.000 1.933 454 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 454 A C 2.183 179.647 177.584 -0.200 0.000 1.175 454 A CA 1.852 53.565 52.037 -0.541 0.000 0.628 454 A CB -0.395 18.538 19.000 -0.111 0.000 0.814 454 A HN 0.606 nan 8.150 nan 0.000 0.444 455 E N -0.916 119.193 120.200 -0.152 0.000 2.028 455 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 455 E C 2.311 178.903 176.600 -0.015 0.000 0.988 455 E CA 1.262 57.632 56.400 -0.050 0.000 0.799 455 E CB -0.139 29.517 29.700 -0.074 0.000 0.755 455 E HN 0.464 nan 8.360 nan 0.000 0.447 456 R N 0.885 121.340 120.500 -0.075 0.000 2.096 456 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 456 R C 2.060 178.402 176.300 0.070 0.000 1.139 456 R CA 1.556 57.657 56.100 0.001 0.000 0.952 456 R CB -0.887 29.373 30.300 -0.066 0.000 0.854 456 R HN 0.060 nan 8.270 nan 0.000 0.436 457 V N 0.782 120.672 119.914 -0.039 0.000 2.358 457 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 457 V C 2.398 178.527 176.094 0.059 0.000 1.047 457 V CA 1.846 64.156 62.300 0.017 0.000 1.035 457 V CB -0.994 30.844 31.823 0.024 0.000 0.658 457 V HN 0.562 nan 8.190 nan 0.000 0.452 458 A N -0.185 122.670 122.820 0.059 0.000 1.902 458 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 458 A C 2.117 179.753 177.584 0.086 0.000 1.181 458 A CA 2.041 54.121 52.037 0.070 0.000 0.623 458 A CB -0.765 18.277 19.000 0.070 0.000 0.818 458 A HN 0.539 nan 8.150 nan 0.000 0.443 459 F N 1.263 121.205 119.950 -0.013 0.000 2.120 459 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 459 F C 2.013 177.814 175.800 0.002 0.000 1.095 459 F CA 2.258 60.254 58.000 -0.008 0.000 1.249 459 F CB -0.300 38.688 39.000 -0.020 0.000 0.995 459 F HN 0.372 nan 8.300 nan 0.000 0.480 460 E N -0.193 119.954 120.200 -0.089 0.000 2.472 460 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 460 E C 1.368 177.885 176.600 -0.139 0.000 1.046 460 E CA 0.453 56.756 56.400 -0.162 0.000 0.871 460 E CB -0.094 29.612 29.700 0.010 0.000 0.806 460 E HN 0.527 nan 8.360 nan 0.000 0.533 461 R N -0.422 120.016 120.500 -0.102 0.000 2.543 461 R HA 0.153 4.493 4.340 -0.000 0.000 0.323 461 R C 0.515 176.770 176.300 -0.075 0.000 1.002 461 R CA 0.260 56.326 56.100 -0.056 0.000 1.106 461 R CB 1.077 31.380 30.300 0.004 0.000 1.280 461 R HN 0.060 nan 8.270 nan 0.000 0.549 462 G N 2.187 110.891 108.800 -0.159 0.000 2.372 462 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.297 462 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.297 462 G C -0.412 174.465 174.900 -0.039 0.000 1.005 462 G CA 0.584 45.605 45.100 -0.132 0.000 1.173 462 G HN 0.421 nan 8.290 nan 0.000 0.511 463 E N -0.994 119.200 120.200 -0.010 0.000 2.456 463 E HA 0.576 4.926 4.350 -0.000 0.000 0.276 463 E C -0.259 176.371 176.600 0.051 0.000 0.981 463 E CA -1.001 55.413 56.400 0.022 0.000 0.814 463 E CB 1.495 31.209 29.700 0.023 0.000 1.382 463 E HN 0.310 nan 8.360 nan 0.000 0.459 464 E N 0.797 121.024 120.200 0.046 0.000 2.232 464 E HA 0.338 4.688 4.350 -0.000 0.000 0.265 464 E C -2.430 174.194 176.600 0.039 0.000 1.001 464 E CA -2.094 54.337 56.400 0.053 0.000 0.870 464 E CB 0.954 30.680 29.700 0.042 0.000 1.175 464 E HN 0.153 nan 8.360 nan 0.000 0.407 465 P HA -0.003 nan 4.420 nan 0.000 0.267 465 P C 0.369 177.653 177.300 -0.026 0.000 1.201 465 P CA 0.886 64.000 63.100 0.024 0.000 0.775 465 P CB 0.434 32.174 31.700 0.067 0.000 0.854 466 G N 0.423 109.185 108.800 -0.064 0.000 2.316 466 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.203 466 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.203 466 G C 0.837 175.707 174.900 -0.050 0.000 0.999 466 G CA 0.449 45.501 45.100 -0.080 0.000 0.649 466 G HN 0.617 nan 8.290 nan 0.000 0.489 467 K N 0.562 120.949 120.400 -0.021 0.000 2.467 467 K HA 0.307 4.626 4.320 -0.000 0.000 0.231 467 K C 2.735 179.344 176.600 0.014 0.000 1.065 467 K CA 1.034 57.322 56.287 0.001 0.000 1.004 467 K CB -0.079 32.429 32.500 0.012 0.000 1.309 467 K HN 0.404 nan 8.250 nan 0.000 0.462 468 S N -0.576 115.141 115.700 0.028 0.000 2.528 468 S HA 0.131 4.601 4.470 -0.000 0.000 0.219 468 S C 0.373 174.993 174.600 0.033 0.000 0.985 468 S CA -0.516 57.711 58.200 0.045 0.000 0.914 468 S CB -0.168 63.067 63.200 0.057 0.000 0.776 468 S HN 0.288 nan 8.310 nan 0.000 0.526 469 C N 1.104 120.417 119.300 0.022 0.000 2.431 469 C HA 0.873 5.332 4.460 -0.000 0.000 0.321 469 C C 0.714 175.695 174.990 -0.016 0.000 1.202 469 C CA -0.614 58.434 59.018 0.050 0.000 1.398 469 C CB 0.833 28.644 27.740 0.119 0.000 2.047 469 C HN 0.648 nan 8.230 nan 0.000 0.465 470 G N 1.309 110.062 108.800 -0.078 0.000 2.818 470 G HA2 0.866 4.825 3.960 -0.000 0.000 0.286 470 G HA3 0.866 4.825 3.960 -0.000 0.000 0.286 470 G C -1.603 173.307 174.900 0.017 0.000 1.364 470 G CA -0.467 44.540 45.100 -0.155 0.000 0.938 470 G HN 0.827 nan 8.290 nan 0.000 0.490 471 Y N -2.280 117.971 120.300 -0.082 0.000 2.615 471 Y HA 0.835 5.384 4.550 -0.000 0.000 0.341 471 Y C -0.559 175.301 175.900 -0.066 0.000 1.089 471 Y CA -1.769 56.305 58.100 -0.044 0.000 1.049 471 Y CB 1.937 40.387 38.460 -0.017 0.000 1.296 471 Y HN 0.670 nan 8.280 nan 0.000 0.470 472 S N 1.854 117.688 115.700 0.224 0.000 2.706 472 S HA 0.686 5.156 4.470 -0.000 0.000 0.270 472 S C -1.371 173.319 174.600 0.149 0.000 1.163 472 S CA -0.238 58.041 58.200 0.132 0.000 1.042 472 S CB 0.250 63.468 63.200 0.029 0.000 1.079 472 S HN 1.458 nan 8.310 nan 0.000 0.474 473 V N 2.646 122.655 119.914 0.159 0.000 3.181 473 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 473 V C 0.173 176.261 176.094 -0.010 0.000 1.173 473 V CA -1.575 60.759 62.300 0.057 0.000 1.052 473 V CB 1.325 33.172 31.823 0.040 0.000 1.123 473 V HN 0.863 nan 8.190 nan 0.000 0.454 474 R N 0.387 120.813 120.500 -0.122 0.000 2.473 474 R HA 0.236 4.576 4.340 -0.000 0.000 0.315 474 R C -0.280 175.858 176.300 -0.270 0.000 0.972 474 R CA 1.242 57.117 56.100 -0.374 0.000 1.047 474 R CB -0.778 29.184 30.300 -0.564 0.000 0.932 474 R HN 0.822 nan 8.270 nan 0.000 0.411 475 F N -0.213 119.762 119.950 0.042 0.000 2.277 475 F HA -0.289 4.237 4.527 -0.000 0.000 0.483 475 F C 0.328 176.154 175.800 0.044 0.000 0.532 475 F CA 0.855 58.876 58.000 0.036 0.000 1.650 475 F CB -0.815 38.202 39.000 0.028 0.000 2.348 475 F HN 0.583 nan 8.300 nan 0.000 0.257 476 E N 1.080 121.410 120.200 0.216 0.000 2.311 476 E HA 0.546 4.896 4.350 -0.000 0.000 0.281 476 E C -1.071 175.644 176.600 0.192 0.000 0.905 476 E CA 0.056 56.573 56.400 0.196 0.000 0.778 476 E CB 2.093 31.929 29.700 0.228 0.000 1.240 476 E HN 0.154 nan 8.360 nan 0.000 0.410 477 S N 3.797 119.524 115.700 0.044 0.000 2.535 477 S HA 0.539 5.009 4.470 -0.000 0.000 0.272 477 S C -0.904 173.456 174.600 -0.400 0.000 1.149 477 S CA -0.826 57.264 58.200 -0.184 0.000 0.888 477 S CB 0.810 63.956 63.200 -0.091 0.000 1.110 477 S HN 0.453 nan 8.310 nan 0.000 0.463 478 I N 3.353 123.429 120.570 -0.823 0.000 2.503 478 I HA 0.280 4.450 4.170 -0.000 0.000 0.277 478 I C -0.377 175.464 176.117 -0.461 0.000 1.078 478 I CA -0.624 60.343 61.300 -0.554 0.000 1.184 478 I CB 0.851 38.519 38.000 -0.554 0.000 1.353 478 I HN 0.542 nan 8.210 nan 0.000 0.490 479 L N 7.298 128.337 121.223 -0.308 0.000 2.514 479 L HA 0.175 4.514 4.340 -0.000 0.000 0.280 479 L C -1.708 174.995 176.870 -0.279 0.000 1.223 479 L CA -1.270 53.393 54.840 -0.295 0.000 0.864 479 L CB -0.174 41.793 42.059 -0.154 0.000 1.118 479 L HN 0.286 nan 8.230 nan 0.000 0.494 480 P HA 0.133 nan 4.420 nan 0.000 0.289 480 P C -0.876 176.373 177.300 -0.084 0.000 1.299 480 P CA -0.740 62.215 63.100 -0.242 0.000 0.766 480 P CB 0.483 31.981 31.700 -0.336 0.000 1.226 481 R N -0.251 120.255 120.500 0.009 0.000 2.774 481 R HA 0.176 4.516 4.340 -0.000 0.000 0.269 481 R C -1.887 174.509 176.300 0.160 0.000 1.068 481 R CA -1.039 55.101 56.100 0.066 0.000 1.180 481 R CB -1.294 29.044 30.300 0.064 0.000 1.077 481 R HN 0.188 nan 8.270 nan 0.000 0.513 482 P HA -0.052 nan 4.420 nan 0.000 0.220 482 P C -0.627 176.453 177.300 -0.366 0.000 1.148 482 P CA 1.221 64.184 63.100 -0.229 0.000 0.803 482 P CB 0.096 31.492 31.700 -0.506 0.000 0.782 483 H N -2.118 117.009 119.070 0.096 0.000 2.690 483 H HA 0.632 5.188 4.556 -0.001 0.000 0.368 483 H C 0.084 175.470 175.328 0.096 0.000 1.150 483 H CA -0.752 55.338 56.048 0.070 0.000 1.174 483 H CB 1.363 31.149 29.762 0.041 0.000 1.684 483 H HN -0.115 nan 8.280 nan 0.000 0.538 484 A N 1.670 124.620 122.820 0.217 0.000 2.362 484 A HA -0.098 4.222 4.320 -0.000 0.000 0.290 484 A C -0.009 177.658 177.584 0.139 0.000 1.441 484 A CA 0.870 52.994 52.037 0.144 0.000 0.743 484 A CB -2.095 16.989 19.000 0.142 0.000 1.125 484 A HN 0.876 nan 8.150 nan 0.000 0.378 485 S N -1.103 114.700 115.700 0.171 0.000 2.638 485 S HA 0.934 5.404 4.470 -0.000 0.000 0.274 485 S C -0.275 174.419 174.600 0.156 0.000 1.157 485 S CA -0.453 57.847 58.200 0.168 0.000 0.826 485 S CB 1.968 65.309 63.200 0.235 0.000 1.139 485 S HN 0.907 nan 8.310 nan 0.000 0.474 489 C N -1.157 118.230 119.300 0.145 0.000 3.321 489 C HA 0.894 5.354 4.460 -0.000 0.000 0.329 489 C C -0.088 174.941 174.990 0.065 0.000 1.394 489 C CA -0.612 58.464 59.018 0.096 0.000 1.291 489 C CB 1.159 28.937 27.740 0.063 0.000 1.606 489 C HN 1.109 nan 8.230 nan 0.000 0.463 490 T N -0.398 114.179 114.554 0.038 0.000 2.828 490 T HA 0.406 4.756 4.350 -0.000 0.000 0.290 490 T C 1.154 175.864 174.700 0.017 0.000 1.019 490 T CA -0.135 61.975 62.100 0.016 0.000 1.031 490 T CB 0.766 69.632 68.868 -0.003 0.000 1.001 490 T HN 0.905 nan 8.240 nan 0.000 0.531 491 V N 2.079 122.000 119.914 0.012 0.000 2.343 491 V HA -0.044 4.076 4.120 -0.000 0.000 0.247 491 V C 2.928 179.038 176.094 0.027 0.000 1.051 491 V CA 2.226 64.537 62.300 0.017 0.000 1.036 491 V CB -1.728 30.106 31.823 0.018 0.000 0.654 491 V HN 1.141 nan 8.190 nan 0.000 0.451 492 G N 0.301 109.114 108.800 0.022 0.000 2.553 492 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 492 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 492 G C 1.694 176.605 174.900 0.018 0.000 1.195 492 G CA 1.543 46.655 45.100 0.020 0.000 0.779 492 G HN 0.367 nan 8.290 nan 0.000 0.577 493 V N 0.735 120.654 119.914 0.009 0.000 2.282 493 V HA -0.183 3.936 4.120 -0.000 0.000 0.249 493 V C 2.725 178.844 176.094 0.042 0.000 1.057 493 V CA 1.930 64.242 62.300 0.021 0.000 1.032 493 V CB -0.522 31.318 31.823 0.028 0.000 0.645 493 V HN 0.383 nan 8.190 nan 0.000 0.447 494 L N -0.761 120.487 121.223 0.042 0.000 2.093 494 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 494 L C 2.108 179.002 176.870 0.040 0.000 1.085 494 L CA 1.669 56.539 54.840 0.049 0.000 0.755 494 L CB -0.523 41.559 42.059 0.038 0.000 0.904 494 L HN 0.194 nan 8.230 nan 0.000 0.435 495 L N -0.925 120.320 121.223 0.036 0.000 1.976 495 L HA -0.258 4.081 4.340 -0.000 0.000 0.209 495 L C 2.920 179.827 176.870 0.063 0.000 1.071 495 L CA 1.671 56.537 54.840 0.043 0.000 0.746 495 L CB -0.719 41.395 42.059 0.091 0.000 0.890 495 L HN 0.189 nan 8.230 nan 0.000 0.432 496 R N 0.297 120.835 120.500 0.063 0.000 2.133 496 R HA -0.249 4.090 4.340 -0.000 0.000 0.247 496 R C 2.246 178.583 176.300 0.062 0.000 1.151 496 R CA 2.177 58.312 56.100 0.059 0.000 0.971 496 R CB -0.690 29.634 30.300 0.040 0.000 0.866 496 R HN 0.434 nan 8.270 nan 0.000 0.447 497 K N -0.445 119.994 120.400 0.065 0.000 2.103 497 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 497 K C 2.279 178.924 176.600 0.075 0.000 1.052 497 K CA 1.491 57.824 56.287 0.077 0.000 0.945 497 K CB -0.210 32.347 32.500 0.095 0.000 0.722 497 K HN 0.339 nan 8.250 nan 0.000 0.443 498 L N 1.213 122.473 121.223 0.062 0.000 2.265 498 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 498 L C 1.992 178.899 176.870 0.062 0.000 1.117 498 L CA 1.115 55.987 54.840 0.054 0.000 0.782 498 L CB -0.227 41.844 42.059 0.020 0.000 0.914 498 L HN 0.264 nan 8.230 nan 0.000 0.441 499 E N 0.085 120.325 120.200 0.067 0.000 2.012 499 E HA -0.266 4.083 4.350 -0.000 0.000 0.197 499 E C 2.356 178.997 176.600 0.068 0.000 1.007 499 E CA 1.355 57.797 56.400 0.070 0.000 0.816 499 E CB -0.270 29.472 29.700 0.071 0.000 0.762 499 E HN 0.528 nan 8.360 nan 0.000 0.451 500 A N 0.826 123.689 122.820 0.070 0.000 1.883 500 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 500 A C 1.224 178.852 177.584 0.072 0.000 1.186 500 A CA 1.663 53.744 52.037 0.073 0.000 0.624 500 A CB -0.509 18.541 19.000 0.085 0.000 0.822 500 A HN 0.407 nan 8.150 nan 0.000 0.444 501 G N -2.149 106.698 108.800 0.080 0.000 2.317 501 G HA2 0.337 4.297 3.960 -0.000 0.000 0.445 501 G HA3 0.337 4.297 3.960 -0.000 0.000 0.445 501 G C -0.308 174.649 174.900 0.095 0.000 1.486 501 G CA -0.339 44.806 45.100 0.076 0.000 0.991 501 G HN 1.138 nan 8.290 nan 0.000 0.660 502 I N -1.668 118.967 120.570 0.109 0.000 3.531 502 I HA 0.505 4.675 4.170 -0.000 0.000 0.341 502 I C 0.808 176.995 176.117 0.118 0.000 1.550 502 I CA -0.831 60.554 61.300 0.141 0.000 1.087 502 I CB 0.496 38.595 38.000 0.166 0.000 1.408 502 I HN 0.335 nan 8.210 nan 0.000 0.484 503 R N 2.270 122.734 120.500 -0.059 0.000 2.523 503 R HA 0.119 4.459 4.340 -0.000 0.000 0.281 503 R C 1.303 177.446 176.300 -0.262 0.000 0.969 503 R CA 1.623 57.492 56.100 -0.385 0.000 1.093 503 R CB 0.253 30.157 30.300 -0.659 0.000 0.917 503 R HN 0.832 nan 8.270 nan 0.000 0.408 504 G N 3.301 111.816 108.800 -0.474 0.000 2.143 504 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.249 504 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.249 504 G C 0.123 174.938 174.900 -0.141 0.000 0.981 504 G CA -0.243 44.707 45.100 -0.249 0.000 0.665 504 G HN 0.481 nan 8.290 nan 0.000 0.528 505 I N 1.932 122.497 120.570 -0.009 0.000 2.331 505 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 505 I C 1.595 177.875 176.117 0.272 0.000 0.998 505 I CA 0.414 61.757 61.300 0.072 0.000 1.267 505 I CB 1.312 39.373 38.000 0.102 0.000 1.386 505 I HN 0.230 nan 8.210 nan 0.000 0.476 506 S N 4.639 120.443 115.700 0.173 0.000 2.470 506 S HA 0.099 4.569 4.470 -0.000 0.000 0.222 506 S C 0.327 174.835 174.600 -0.153 0.000 1.024 506 S CA 0.271 58.545 58.200 0.123 0.000 0.931 506 S CB -0.020 63.237 63.200 0.095 0.000 0.791 506 S HN 0.717 nan 8.310 nan 0.000 0.513 507 H N -0.194 118.877 119.070 0.001 0.000 2.759 507 H HA 0.714 5.270 4.556 -0.000 0.000 0.354 507 H C -1.466 173.846 175.328 -0.027 0.000 1.074 507 H CA -0.660 55.370 56.048 -0.030 0.000 1.226 507 H CB 1.936 31.669 29.762 -0.047 0.000 1.648 507 H HN 0.028 nan 8.280 nan 0.000 0.529 508 V N 4.772 124.709 119.914 0.040 0.000 2.448 508 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 508 V C -0.205 175.873 176.094 -0.028 0.000 1.025 508 V CA -0.534 61.766 62.300 0.000 0.000 0.859 508 V CB 1.409 33.209 31.823 -0.038 0.000 0.988 508 V HN 0.636 nan 8.190 nan 0.000 0.431 509 I N 5.004 125.547 120.570 -0.045 0.000 2.406 509 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 509 I C -0.662 175.409 176.117 -0.077 0.000 0.999 509 I CA -0.861 60.399 61.300 -0.068 0.000 1.124 509 I CB 2.163 40.119 38.000 -0.073 0.000 1.289 509 I HN 0.267 nan 8.210 nan 0.000 0.441 510 V N 4.685 124.540 119.914 -0.098 0.000 2.333 510 V HA 0.268 4.388 4.120 -0.000 0.000 0.274 510 V C -0.227 175.807 176.094 -0.100 0.000 1.028 510 V CA -0.482 61.759 62.300 -0.098 0.000 0.851 510 V CB 1.285 33.032 31.823 -0.127 0.000 1.000 510 V HN 0.613 nan 8.190 nan 0.000 0.456 511 D N 3.269 123.631 120.400 -0.063 0.000 2.294 511 D HA 0.312 4.951 4.640 -0.000 0.000 0.250 511 D C 0.539 176.799 176.300 -0.068 0.000 1.058 511 D CA -0.053 53.921 54.000 -0.043 0.000 0.950 511 D CB 0.923 41.728 40.800 0.008 0.000 1.158 511 D HN 0.617 nan 8.370 nan 0.000 0.453 512 E N 1.474 121.650 120.200 -0.040 0.000 2.328 512 E HA -0.221 4.128 4.350 -0.000 0.000 0.233 512 E C 1.392 177.828 176.600 -0.272 0.000 1.219 512 E CA 0.482 56.814 56.400 -0.113 0.000 0.717 512 E CB -2.167 27.444 29.700 -0.148 0.000 1.210 512 E HN 0.663 nan 8.360 nan 0.000 0.381 513 I N -1.634 118.820 120.570 -0.193 0.000 2.399 513 I HA -0.315 3.855 4.170 -0.000 0.000 0.254 513 I C 2.553 178.590 176.117 -0.133 0.000 1.146 513 I CA 2.016 63.150 61.300 -0.277 0.000 1.412 513 I CB -0.931 36.683 38.000 -0.644 0.000 1.076 513 I HN 0.281 nan 8.210 nan 0.000 0.432 514 H N 1.659 120.720 119.070 -0.015 0.000 2.489 514 H HA 0.060 4.616 4.556 -0.000 0.000 0.293 514 H C 0.156 175.534 175.328 0.083 0.000 1.066 514 H CA 0.557 56.658 56.048 0.089 0.000 1.305 514 H CB -0.766 29.031 29.762 0.058 0.000 1.386 514 H HN 0.541 nan 8.280 nan 0.000 0.551 515 E N 2.086 122.012 120.200 -0.458 0.000 2.180 515 E HA 0.125 4.474 4.350 -0.000 0.000 0.283 515 E C -0.065 176.489 176.600 -0.077 0.000 1.061 515 E CA -0.460 55.796 56.400 -0.239 0.000 0.861 515 E CB 1.249 30.762 29.700 -0.311 0.000 1.056 515 E HN 0.262 nan 8.360 nan 0.000 0.407 516 R N 3.049 123.547 120.500 -0.003 0.000 2.484 516 R HA 0.000 4.340 4.340 -0.000 0.000 0.293 516 R C -0.877 175.426 176.300 0.005 0.000 1.023 516 R CA 0.498 56.613 56.100 0.025 0.000 1.037 516 R CB 0.317 30.635 30.300 0.029 0.000 0.951 516 R HN 0.481 nan 8.270 nan 0.000 0.418 517 D N 3.353 123.763 120.400 0.017 0.000 2.947 517 D HA 0.156 4.795 4.640 -0.000 0.000 0.224 517 D C 0.590 176.909 176.300 0.032 0.000 1.230 517 D CA -0.637 53.371 54.000 0.013 0.000 0.871 517 D CB 1.269 42.068 40.800 -0.001 0.000 1.671 517 D HN 0.434 nan 8.370 nan 0.000 0.507 518 I N 2.268 122.856 120.570 0.029 0.000 2.163 518 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 518 I C 1.924 178.093 176.117 0.086 0.000 1.081 518 I CA 0.628 61.952 61.300 0.040 0.000 1.353 518 I CB -0.242 37.766 38.000 0.014 0.000 1.054 518 I HN 0.484 nan 8.210 nan 0.000 0.407 519 N N 0.254 119.006 118.700 0.088 0.000 2.166 519 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 519 N C 1.871 177.470 175.510 0.148 0.000 1.019 519 N CA 1.835 54.979 53.050 0.157 0.000 0.856 519 N CB -0.509 38.045 38.487 0.111 0.000 0.993 519 N HN 0.372 nan 8.380 nan 0.000 0.426 520 T N 1.352 115.953 114.554 0.078 0.000 2.708 520 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 520 T C 1.223 175.959 174.700 0.060 0.000 1.037 520 T CA 1.117 63.244 62.100 0.045 0.000 1.146 520 T CB -0.247 68.630 68.868 0.015 0.000 0.865 520 T HN 0.163 nan 8.240 nan 0.000 0.435 521 D N 0.577 121.027 120.400 0.082 0.000 2.117 521 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 521 D C 1.706 178.055 176.300 0.080 0.000 0.987 521 D CA 0.640 54.681 54.000 0.068 0.000 0.829 521 D CB -0.469 40.359 40.800 0.047 0.000 0.961 521 D HN 0.279 nan 8.370 nan 0.000 0.460 522 F N 1.567 121.504 119.950 -0.022 0.000 2.126 522 F HA -0.174 4.352 4.527 -0.000 0.000 0.299 522 F C 2.018 177.825 175.800 0.012 0.000 1.096 522 F CA 0.719 58.712 58.000 -0.011 0.000 1.255 522 F CB -0.568 38.431 39.000 -0.001 0.000 0.997 522 F HN -0.063 nan 8.300 nan 0.000 0.479 523 L N 0.391 121.524 121.223 -0.149 0.000 2.079 523 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 523 L C 2.031 178.826 176.870 -0.124 0.000 1.081 523 L CA 1.770 56.475 54.840 -0.225 0.000 0.752 523 L CB -0.969 41.041 42.059 -0.080 0.000 0.896 523 L HN 0.265 nan 8.230 nan 0.000 0.433 524 L N -1.824 119.386 121.223 -0.022 0.000 2.141 524 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 524 L C 2.363 179.282 176.870 0.081 0.000 1.094 524 L CA 0.809 55.719 54.840 0.118 0.000 0.763 524 L CB -0.633 41.502 42.059 0.127 0.000 0.908 524 L HN 0.139 nan 8.230 nan 0.000 0.437 525 V N -0.861 119.032 119.914 -0.036 0.000 2.358 525 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 525 V C 2.422 178.514 176.094 -0.004 0.000 1.047 525 V CA 1.446 63.780 62.300 0.056 0.000 1.035 525 V CB -0.406 31.479 31.823 0.103 0.000 0.658 525 V HN 0.202 nan 8.190 nan 0.000 0.452 526 V N -0.062 119.745 119.914 -0.177 0.000 2.307 526 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 526 V C 2.357 178.432 176.094 -0.031 0.000 1.045 526 V CA 1.875 64.080 62.300 -0.157 0.000 1.024 526 V CB -0.668 30.971 31.823 -0.307 0.000 0.651 526 V HN 0.425 nan 8.190 nan 0.000 0.449 527 L N -0.363 120.863 121.223 0.006 0.000 2.127 527 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 527 L C 2.779 179.754 176.870 0.176 0.000 1.089 527 L CA 1.518 56.406 54.840 0.080 0.000 0.757 527 L CB -0.591 41.528 42.059 0.100 0.000 0.899 527 L HN 0.255 nan 8.230 nan 0.000 0.434 528 R N 0.119 120.750 120.500 0.219 0.000 2.090 528 R HA -0.147 4.192 4.340 -0.000 0.000 0.228 528 R C 1.683 178.029 176.300 0.076 0.000 1.110 528 R CA 1.434 57.628 56.100 0.157 0.000 0.973 528 R CB -0.140 30.092 30.300 -0.113 0.000 0.869 528 R HN 0.362 nan 8.270 nan 0.000 0.440 529 D N 0.030 120.461 120.400 0.052 0.000 2.117 529 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 529 D C 1.970 178.291 176.300 0.036 0.000 0.987 529 D CA 1.093 55.114 54.000 0.035 0.000 0.829 529 D CB -0.102 40.716 40.800 0.030 0.000 0.961 529 D HN 0.046 nan 8.370 nan 0.000 0.460 530 V N 0.815 120.765 119.914 0.059 0.000 2.287 530 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 530 V C 2.718 178.852 176.094 0.066 0.000 1.053 530 V CA 1.050 63.408 62.300 0.097 0.000 1.027 530 V CB -0.611 31.242 31.823 0.050 0.000 0.646 530 V HN 0.048 nan 8.190 nan 0.000 0.447 531 V N -0.489 119.449 119.914 0.040 0.000 2.392 531 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 531 V C 2.541 178.651 176.094 0.028 0.000 1.059 531 V CA 2.205 64.522 62.300 0.029 0.000 1.051 531 V CB -0.577 31.306 31.823 0.100 0.000 0.658 531 V HN 0.623 nan 8.190 nan 0.000 0.455 532 Q N -0.728 119.092 119.800 0.035 0.000 2.050 532 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 532 Q C 2.401 178.339 176.000 -0.102 0.000 0.980 532 Q CA 1.769 57.573 55.803 0.002 0.000 0.840 532 Q CB -0.378 28.372 28.738 0.020 0.000 0.898 532 Q HN 0.682 nan 8.270 nan 0.000 0.424 533 A N -0.041 122.654 122.820 -0.207 0.000 1.969 533 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 533 A C 0.176 177.368 177.584 -0.653 0.000 1.169 533 A CA 1.061 52.791 52.037 -0.512 0.000 0.635 533 A CB -0.037 18.496 19.000 -0.778 0.000 0.810 533 A HN 0.386 nan 8.150 nan 0.000 0.445 534 Y N -1.871 118.397 120.300 -0.054 0.000 2.535 534 Y HA 0.340 4.890 4.550 -0.000 0.000 0.351 534 Y C -2.138 173.656 175.900 -0.177 0.000 1.050 534 Y CA -2.542 55.495 58.100 -0.105 0.000 1.168 534 Y CB 0.614 38.926 38.460 -0.247 0.000 1.116 534 Y HN 0.109 nan 8.280 nan 0.000 0.654 535 P HA -0.219 nan 4.420 nan 0.000 0.218 535 P C 1.157 178.442 177.300 -0.025 0.000 1.150 535 P CA 1.705 64.807 63.100 0.004 0.000 0.841 535 P CB 0.494 32.210 31.700 0.026 0.000 0.784 536 E N -0.918 119.281 120.200 -0.002 0.000 2.427 536 E HA 0.001 4.350 4.350 -0.000 0.000 0.196 536 E C 0.730 177.238 176.600 -0.152 0.000 1.028 536 E CA 0.212 56.622 56.400 0.016 0.000 0.864 536 E CB -0.498 29.323 29.700 0.201 0.000 0.813 536 E HN 0.149 nan 8.360 nan 0.000 0.514 537 V N 2.467 122.100 119.914 -0.469 0.000 2.999 537 V HA -0.019 4.101 4.120 -0.000 0.000 0.307 537 V C 0.777 176.683 176.094 -0.314 0.000 1.084 537 V CA 0.234 62.182 62.300 -0.586 0.000 1.155 537 V CB 0.523 31.909 31.823 -0.730 0.000 0.975 537 V HN 0.048 nan 8.190 nan 0.000 0.490 538 R N 3.529 123.832 120.500 -0.328 0.000 2.439 538 R HA 0.550 4.890 4.340 -0.000 0.000 0.310 538 R C -1.122 175.076 176.300 -0.169 0.000 0.955 538 R CA -0.632 55.321 56.100 -0.244 0.000 0.853 538 R CB 1.551 31.623 30.300 -0.381 0.000 1.171 538 R HN 0.463 nan 8.270 nan 0.000 0.449 539 I N 3.575 124.060 120.570 -0.141 0.000 2.404 539 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 539 I C 0.061 176.092 176.117 -0.143 0.000 0.992 539 I CA -0.989 60.216 61.300 -0.158 0.000 1.149 539 I CB 1.786 39.638 38.000 -0.246 0.000 1.315 539 I HN 0.114 nan 8.210 nan 0.000 0.446 540 V N 7.011 126.856 119.914 -0.115 0.000 2.487 540 V HA 0.531 4.650 4.120 -0.000 0.000 0.298 540 V C 0.223 176.229 176.094 -0.147 0.000 1.028 540 V CA -0.526 61.714 62.300 -0.101 0.000 0.860 540 V CB 2.286 34.092 31.823 -0.028 0.000 0.991 540 V HN 0.510 nan 8.190 nan 0.000 0.427 544 A N 2.231 124.961 122.820 -0.149 0.000 2.195 544 A HA 0.444 4.764 4.320 -0.000 0.000 0.210 544 A C 1.102 178.498 177.584 -0.314 0.000 1.165 544 A CA 1.283 53.111 52.037 -0.348 0.000 0.806 544 A CB -0.476 18.154 19.000 -0.617 0.000 0.847 544 A HN 1.358 nan 8.150 nan 0.000 0.482 545 T N -4.671 109.737 114.554 -0.243 0.000 2.883 545 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 545 T C 0.816 175.505 174.700 -0.017 0.000 1.041 545 T CA -0.266 61.767 62.100 -0.112 0.000 1.007 545 T CB 0.972 69.793 68.868 -0.078 0.000 1.220 545 T HN 0.035 nan 8.240 nan 0.000 0.552 546 I N -0.200 120.370 120.570 0.001 0.000 2.928 546 I HA 0.097 4.267 4.170 -0.000 0.000 0.266 546 I C 0.102 176.251 176.117 0.053 0.000 1.234 546 I CA 0.492 61.804 61.300 0.020 0.000 1.483 546 I CB -0.112 37.894 38.000 0.010 0.000 1.097 546 I HN 0.663 nan 8.210 nan 0.000 0.455 547 D N 0.442 120.887 120.400 0.075 0.000 2.671 547 D HA -0.004 4.636 4.640 -0.000 0.000 0.228 547 D C 1.292 177.692 176.300 0.165 0.000 1.102 547 D CA 0.337 54.392 54.000 0.091 0.000 1.044 547 D CB 0.187 41.036 40.800 0.081 0.000 1.113 547 D HN 0.323 nan 8.370 nan 0.000 0.480 548 T N -3.255 111.399 114.554 0.166 0.000 3.023 548 T HA 0.065 4.415 4.350 -0.000 0.000 0.253 548 T C 1.127 175.953 174.700 0.209 0.000 1.038 548 T CA -0.492 61.781 62.100 0.289 0.000 0.962 548 T CB 0.093 69.081 68.868 0.201 0.000 1.018 548 T HN 0.165 nan 8.240 nan 0.000 0.521 552 C N 1.587 121.086 119.300 0.330 0.000 2.429 552 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 552 C C 2.555 177.650 174.990 0.174 0.000 1.262 552 C CA 2.300 61.458 59.018 0.232 0.000 1.733 552 C CB -0.735 27.098 27.740 0.155 0.000 2.010 552 C HN 0.578 nan 8.230 nan 0.000 0.483 553 E N -1.415 118.856 120.200 0.119 0.000 2.072 553 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 553 E C 1.875 178.474 176.600 -0.003 0.000 0.985 553 E CA 1.461 57.900 56.400 0.065 0.000 0.801 553 E CB -0.355 29.369 29.700 0.040 0.000 0.750 553 E HN 0.837 nan 8.360 nan 0.000 0.452 554 Y N -0.535 119.685 120.300 -0.133 0.000 2.274 554 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 554 Y C 0.684 176.121 175.900 -0.772 0.000 1.145 554 Y CA 1.211 59.081 58.100 -0.383 0.000 1.203 554 Y CB 0.195 38.432 38.460 -0.372 0.000 0.984 554 Y HN -0.049 nan 8.280 nan 0.000 0.533 555 F N -0.586 119.191 119.950 -0.289 0.000 2.983 555 F HA 0.231 4.758 4.527 -0.001 0.000 0.307 555 F C -0.673 174.921 175.800 -0.344 0.000 1.218 555 F CA -0.792 56.916 58.000 -0.487 0.000 1.323 555 F CB -0.668 38.255 39.000 -0.127 0.000 0.989 555 F HN -0.148 nan 8.300 nan 0.000 0.509 556 F N -0.196 119.785 119.950 0.051 0.000 3.040 556 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 556 F C 0.434 176.269 175.800 0.059 0.000 0.948 556 F CA -0.411 57.605 58.000 0.026 0.000 1.022 556 F CB -2.626 36.378 39.000 0.007 0.000 1.023 556 F HN 0.374 nan 8.300 nan 0.000 0.742 557 N N -1.493 117.319 118.700 0.187 0.000 2.669 557 N HA -0.234 4.506 4.740 -0.000 0.000 0.266 557 N C 0.537 176.130 175.510 0.138 0.000 1.024 557 N CA 1.094 54.228 53.050 0.140 0.000 0.766 557 N CB -1.304 37.249 38.487 0.111 0.000 0.898 557 N HN 0.789 nan 8.380 nan 0.000 0.548 558 C N -1.411 117.979 119.300 0.150 0.000 2.649 558 C HA 0.520 4.980 4.460 -0.000 0.000 0.377 558 C C -1.532 173.507 174.990 0.082 0.000 1.321 558 C CA -1.676 57.413 59.018 0.119 0.000 2.368 558 C CB -0.192 27.613 27.740 0.108 0.000 2.597 558 C HN 0.287 nan 8.230 nan 0.000 0.678 559 P HA 0.310 nan 4.420 nan 0.000 0.266 559 P C -0.603 176.716 177.300 0.031 0.000 1.195 559 P CA 0.487 63.611 63.100 0.041 0.000 0.768 559 P CB 0.196 31.916 31.700 0.033 0.000 0.838 560 I N 3.386 123.971 120.570 0.025 0.000 2.404 560 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 560 I C 0.082 176.193 176.117 -0.009 0.000 0.992 560 I CA -0.577 60.730 61.300 0.012 0.000 1.149 560 I CB 1.275 39.287 38.000 0.020 0.000 1.315 560 I HN 0.126 nan 8.210 nan 0.000 0.446 561 I N 5.696 126.250 120.570 -0.027 0.000 2.436 561 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 561 I C -0.255 175.796 176.117 -0.110 0.000 1.010 561 I CA -0.657 60.608 61.300 -0.058 0.000 1.098 561 I CB 1.572 39.552 38.000 -0.033 0.000 1.266 561 I HN 0.452 nan 8.210 nan 0.000 0.434 562 E N 5.313 125.402 120.200 -0.186 0.000 2.313 562 E HA 0.602 4.951 4.350 -0.000 0.000 0.272 562 E C -0.660 175.655 176.600 -0.474 0.000 1.038 562 E CA -0.338 55.912 56.400 -0.250 0.000 0.863 562 E CB 2.592 32.154 29.700 -0.229 0.000 1.060 562 E HN 0.238 nan 8.360 nan 0.000 0.402 563 V N 0.000 119.706 119.914 -0.346 0.000 2.409 563 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 563 V CA 0.000 62.106 62.300 -0.323 0.000 1.235 563 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 563 V HN 0.000 nan 8.190 nan 0.000 0.556