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 1mv5_1_A DATA FIRST_RESID 342 DATA SEQUENCE MLSARHVDFA YDDSEQILRD ISFEAQPNSI IAFAGPSGGG KSTIFSLLER DATA SEQUENCE FYQPTAGEIT IDGQPIDNIS LENWRSQIGF VSQDSAIMAG TIRENLTYGL DATA SEQUENCE EGDYTDEDLW QVLDLAFARS FVENMPDQLN TEVGERGVKI SGGQRQRLAI DATA SEQUENCE ARAFLRNPKI LMLDEATASL DSESESMVQK ALDSLMKGRT TLVIAHRLST DATA SEQUENCE IVDADKIYFI EKGQITGSGK HNELVATHPL YAKYVSEQLT VG 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 342 M HA 0.000 nan 4.480 nan 0.000 0.227 342 M C 0.000 176.356 176.300 0.093 0.000 1.140 342 M CA 0.000 55.348 55.300 0.080 0.000 0.988 342 M CB 0.000 32.647 32.600 0.078 0.000 1.302 343 L N 3.663 124.960 121.223 0.123 0.000 2.301 343 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 343 L C -0.931 176.006 176.870 0.112 0.000 1.022 343 L CA 0.082 55.008 54.840 0.143 0.000 0.854 343 L CB 1.206 43.395 42.059 0.217 0.000 1.226 343 L HN 0.977 nan 8.230 nan 0.000 0.429 344 S N 3.559 119.268 115.700 0.016 0.000 2.593 344 S HA 0.877 5.347 4.470 -0.000 0.000 0.297 344 S C -0.215 174.237 174.600 -0.246 0.000 1.112 344 S CA -0.689 57.458 58.200 -0.088 0.000 1.043 344 S CB 2.231 65.393 63.200 -0.063 0.000 1.054 344 S HN 0.776 nan 8.310 nan 0.000 0.516 345 A N 2.459 124.979 122.820 -0.500 0.000 2.466 345 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 345 A C -0.487 176.813 177.584 -0.474 0.000 1.234 345 A CA -0.875 50.781 52.037 -0.635 0.000 0.752 345 A CB 0.658 18.798 19.000 -1.434 0.000 1.153 345 A HN 0.623 nan 8.150 nan 0.000 0.458 346 R N 2.368 122.708 120.500 -0.268 0.000 2.265 346 R HA 0.379 4.718 4.340 -0.000 0.000 0.328 346 R C -0.537 175.702 176.300 -0.102 0.000 0.969 346 R CA -0.464 55.510 56.100 -0.209 0.000 0.832 346 R CB 0.287 30.540 30.300 -0.079 0.000 1.139 346 R HN 0.838 nan 8.270 nan 0.000 0.457 347 H N -0.397 118.623 119.070 -0.083 0.000 2.756 347 H HA -0.129 4.427 4.556 -0.000 0.000 0.315 347 H C -0.327 174.975 175.328 -0.044 0.000 1.210 347 H CA 0.356 56.375 56.048 -0.048 0.000 1.150 347 H CB -1.518 28.224 29.762 -0.032 0.000 1.463 347 H HN 0.201 nan 8.280 nan 0.000 0.427 348 V N 1.241 121.149 119.914 -0.010 0.000 2.555 348 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 348 V C 0.811 176.932 176.094 0.044 0.000 1.044 348 V CA 0.293 62.595 62.300 0.003 0.000 1.026 348 V CB 1.639 33.433 31.823 -0.049 0.000 0.981 348 V HN 0.264 nan 8.190 nan 0.000 0.480 349 D N 3.204 123.643 120.400 0.065 0.000 2.481 349 D HA 0.745 5.385 4.640 -0.000 0.000 0.244 349 D C -1.074 175.320 176.300 0.157 0.000 1.057 349 D CA -0.042 54.005 54.000 0.079 0.000 0.848 349 D CB 2.091 42.920 40.800 0.050 0.000 1.388 349 D HN 0.365 nan 8.370 nan 0.000 0.475 350 F N 1.239 121.143 119.950 -0.077 0.000 2.665 350 F HA 0.676 5.202 4.527 -0.000 0.000 0.308 350 F C -1.756 173.958 175.800 -0.143 0.000 1.112 350 F CA -0.696 57.225 58.000 -0.132 0.000 0.972 350 F CB 1.533 40.415 39.000 -0.198 0.000 1.295 350 F HN 0.383 nan 8.300 nan 0.000 0.440 351 A N 4.159 126.292 122.820 -1.146 0.000 2.465 351 A HA 0.523 4.842 4.320 -0.000 0.000 0.292 351 A C -1.282 175.569 177.584 -1.221 0.000 1.041 351 A CA -0.481 51.052 52.037 -0.840 0.000 0.718 351 A CB 0.334 19.094 19.000 -0.400 0.000 1.266 351 A HN 0.805 nan 8.150 nan 0.000 0.403 352 Y N 1.386 121.187 120.300 -0.833 0.000 2.200 352 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 352 Y C 1.589 177.297 175.900 -0.320 0.000 1.137 352 Y CA 2.494 60.268 58.100 -0.543 0.000 1.163 352 Y CB 0.132 38.430 38.460 -0.271 0.000 0.988 352 Y HN 0.879 nan 8.280 nan 0.000 0.518 353 D N -2.639 117.712 120.400 -0.083 0.000 3.093 353 D HA 0.135 4.775 4.640 -0.000 0.000 0.200 353 D C 0.260 176.508 176.300 -0.086 0.000 1.344 353 D CA 0.002 53.963 54.000 -0.065 0.000 1.133 353 D CB -0.207 40.576 40.800 -0.029 0.000 1.188 353 D HN -0.187 nan 8.370 nan 0.000 0.583 354 D N -1.285 119.081 120.400 -0.057 0.000 2.469 354 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 354 D C 1.672 177.945 176.300 -0.045 0.000 1.087 354 D CA 0.437 54.406 54.000 -0.053 0.000 0.876 354 D CB 0.367 41.145 40.800 -0.037 0.000 1.160 354 D HN 0.199 nan 8.370 nan 0.000 0.497 355 S N 0.410 116.087 115.700 -0.038 0.000 2.414 355 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 355 S C 0.809 175.391 174.600 -0.031 0.000 1.041 355 S CA 1.510 59.692 58.200 -0.030 0.000 1.114 355 S CB -0.104 63.080 63.200 -0.028 0.000 1.064 355 S HN 0.457 nan 8.310 nan 0.000 0.420 356 E N -0.343 119.837 120.200 -0.034 0.000 2.410 356 E HA 0.531 4.881 4.350 -0.000 0.000 0.269 356 E C -1.223 175.348 176.600 -0.048 0.000 0.937 356 E CA -1.042 55.340 56.400 -0.031 0.000 0.793 356 E CB 0.912 30.601 29.700 -0.017 0.000 1.314 356 E HN 0.184 nan 8.360 nan 0.000 0.447 357 Q N 1.044 120.817 119.800 -0.043 0.000 2.274 357 Q HA 0.236 4.576 4.340 -0.000 0.000 0.256 357 Q C 0.109 176.088 176.000 -0.035 0.000 0.927 357 Q CA -0.297 55.471 55.803 -0.060 0.000 0.939 357 Q CB 1.127 29.840 28.738 -0.042 0.000 1.201 357 Q HN 0.682 nan 8.270 nan 0.000 0.426 358 I N 3.231 123.772 120.570 -0.048 0.000 2.494 358 I HA 0.061 4.231 4.170 -0.000 0.000 0.250 358 I C 0.368 176.506 176.117 0.036 0.000 1.112 358 I CA 0.887 62.200 61.300 0.021 0.000 1.438 358 I CB -0.388 37.657 38.000 0.074 0.000 1.111 358 I HN 0.565 nan 8.210 nan 0.000 0.431 359 L N 1.129 122.377 121.223 0.043 0.000 2.385 359 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 359 L C -0.599 176.294 176.870 0.039 0.000 0.990 359 L CA -0.567 54.305 54.840 0.052 0.000 0.821 359 L CB 2.187 44.300 42.059 0.089 0.000 1.279 359 L HN -0.008 nan 8.230 nan 0.000 0.412 360 R N 2.238 122.757 120.500 0.032 0.000 2.388 360 R HA 0.239 4.579 4.340 -0.000 0.000 0.314 360 R C -0.912 175.415 176.300 0.046 0.000 0.959 360 R CA -0.707 55.412 56.100 0.032 0.000 0.851 360 R CB 0.996 31.309 30.300 0.022 0.000 1.168 360 R HN 0.521 nan 8.270 nan 0.000 0.472 361 D N 3.061 123.498 120.400 0.061 0.000 3.142 361 D HA -0.212 4.427 4.640 -0.000 0.000 0.221 361 D C -0.872 175.458 176.300 0.049 0.000 1.193 361 D CA 0.900 54.956 54.000 0.094 0.000 0.900 361 D CB -0.018 40.861 40.800 0.131 0.000 0.886 361 D HN 0.527 nan 8.370 nan 0.000 0.399 362 I N 1.795 122.373 120.570 0.014 0.000 2.378 362 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 362 I C 0.242 176.291 176.117 -0.114 0.000 0.992 362 I CA -0.558 60.741 61.300 -0.001 0.000 1.154 362 I CB 1.757 39.796 38.000 0.065 0.000 1.315 362 I HN 0.030 nan 8.210 nan 0.000 0.448 363 S N 6.879 122.511 115.700 -0.114 0.000 2.594 363 S HA 0.752 5.222 4.470 -0.000 0.000 0.296 363 S C -0.807 173.743 174.600 -0.083 0.000 1.124 363 S CA -0.587 57.478 58.200 -0.224 0.000 1.011 363 S CB 1.468 64.484 63.200 -0.307 0.000 1.016 363 S HN 0.522 nan 8.310 nan 0.000 0.485 364 F N 0.216 120.054 119.950 -0.187 0.000 2.741 364 F HA 0.829 5.356 4.527 -0.000 0.000 0.313 364 F C -1.074 174.654 175.800 -0.121 0.000 1.153 364 F CA -1.014 56.797 58.000 -0.314 0.000 0.931 364 F CB 1.202 39.685 39.000 -0.862 0.000 1.335 364 F HN 0.398 nan 8.300 nan 0.000 0.460 365 E N 0.586 120.986 120.200 0.334 0.000 2.383 365 E HA 0.753 5.103 4.350 -0.000 0.000 0.275 365 E C -1.766 175.034 176.600 0.335 0.000 0.918 365 E CA -1.576 54.991 56.400 0.277 0.000 0.764 365 E CB 2.567 32.373 29.700 0.177 0.000 1.252 365 E HN 0.982 nan 8.360 nan 0.000 0.449 366 A N 2.311 125.291 122.820 0.267 0.000 2.485 366 A HA 0.361 4.681 4.320 -0.000 0.000 0.285 366 A C -1.104 176.575 177.584 0.158 0.000 1.045 366 A CA -0.792 51.376 52.037 0.218 0.000 0.792 366 A CB 0.954 20.105 19.000 0.251 0.000 1.307 366 A HN 0.523 nan 8.150 nan 0.000 0.406 367 Q N 2.162 122.033 119.800 0.119 0.000 2.240 367 Q HA 0.692 5.032 4.340 -0.000 0.000 0.260 367 Q C -2.627 173.415 176.000 0.071 0.000 1.018 367 Q CA -2.346 53.510 55.803 0.089 0.000 0.898 367 Q CB 0.658 29.440 28.738 0.074 0.000 1.301 367 Q HN 0.346 nan 8.270 nan 0.000 0.469 368 P HA -0.124 nan 4.420 nan 0.000 0.269 368 P C -0.689 176.635 177.300 0.039 0.000 1.211 368 P CA 0.311 63.438 63.100 0.045 0.000 0.781 368 P CB 0.212 31.937 31.700 0.041 0.000 0.877 369 N N -1.460 117.259 118.700 0.032 0.000 2.708 369 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 369 N C -0.302 175.224 175.510 0.028 0.000 1.017 369 N CA 1.368 54.435 53.050 0.027 0.000 0.742 369 N CB -1.470 37.034 38.487 0.028 0.000 0.943 369 N HN 0.554 nan 8.380 nan 0.000 0.539 370 S N -1.257 114.462 115.700 0.032 0.000 2.661 370 S HA 0.861 5.331 4.470 -0.000 0.000 0.285 370 S C -0.362 174.259 174.600 0.034 0.000 1.138 370 S CA -0.955 57.265 58.200 0.034 0.000 0.855 370 S CB 2.698 65.925 63.200 0.045 0.000 1.136 370 S HN 0.145 nan 8.310 nan 0.000 0.484 371 I N 1.458 122.046 120.570 0.031 0.000 2.499 371 I HA 0.480 4.649 4.170 -0.000 0.000 0.288 371 I C -1.043 175.097 176.117 0.038 0.000 1.048 371 I CA -0.845 60.475 61.300 0.034 0.000 1.062 371 I CB 1.886 39.897 38.000 0.017 0.000 1.238 371 I HN 0.807 nan 8.210 nan 0.000 0.426 372 I N 3.420 124.030 120.570 0.065 0.000 2.410 372 I HA 0.880 5.050 4.170 -0.000 0.000 0.286 372 I C -0.097 176.030 176.117 0.017 0.000 1.009 372 I CA -0.445 60.871 61.300 0.027 0.000 1.111 372 I CB 1.646 39.681 38.000 0.058 0.000 1.262 372 I HN 0.537 nan 8.210 nan 0.000 0.443 373 A N 5.813 128.606 122.820 -0.044 0.000 2.304 373 A HA 0.793 5.113 4.320 -0.000 0.000 0.271 373 A C -1.104 176.383 177.584 -0.162 0.000 1.091 373 A CA -0.173 51.863 52.037 -0.002 0.000 0.812 373 A CB 0.373 19.374 19.000 0.002 0.000 1.056 373 A HN 0.683 nan 8.150 nan 0.000 0.489 374 F N 0.206 120.104 119.950 -0.087 0.000 2.539 374 F HA 0.614 5.141 4.527 -0.000 0.000 0.328 374 F C 0.463 176.157 175.800 -0.177 0.000 1.148 374 F CA -0.010 57.893 58.000 -0.161 0.000 0.940 374 F CB 2.036 40.845 39.000 -0.318 0.000 1.194 374 F HN 0.781 nan 8.300 nan 0.000 0.438 375 A N 1.990 124.798 122.820 -0.021 0.000 2.435 375 A HA 1.036 5.356 4.320 -0.000 0.000 0.296 375 A C -0.192 177.194 177.584 -0.330 0.000 1.147 375 A CA -0.341 51.664 52.037 -0.053 0.000 0.775 375 A CB 1.793 20.902 19.000 0.183 0.000 1.340 375 A HN 1.364 nan 8.150 nan 0.000 0.427 376 G N -0.780 107.738 108.800 -0.470 0.000 2.352 376 G HA2 0.441 4.401 3.960 -0.000 0.000 0.302 376 G HA3 0.441 4.401 3.960 -0.000 0.000 0.302 376 G C -3.580 171.103 174.900 -0.361 0.000 1.370 376 G CA -0.640 43.948 45.100 -0.854 0.000 0.918 376 G HN 0.623 nan 8.290 nan 0.000 0.610 377 P HA 0.332 nan 4.420 nan 0.000 0.272 377 P C 0.498 177.813 177.300 0.024 0.000 1.240 377 P CA -0.033 63.089 63.100 0.037 0.000 0.791 377 P CB 0.622 32.334 31.700 0.019 0.000 0.978 378 S N 0.247 115.998 115.700 0.085 0.000 2.549 378 S HA 0.394 4.864 4.470 -0.000 0.000 0.283 378 S C 1.189 175.804 174.600 0.024 0.000 1.320 378 S CA 0.254 58.493 58.200 0.064 0.000 1.058 378 S CB -0.381 62.861 63.200 0.070 0.000 0.882 378 S HN 0.989 nan 8.310 nan 0.000 0.498 379 G N 2.068 110.875 108.800 0.012 0.000 2.157 379 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.248 379 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.248 379 G C 0.858 175.750 174.900 -0.014 0.000 0.979 379 G CA 0.266 45.368 45.100 0.003 0.000 0.650 379 G HN 1.368 nan 8.290 nan 0.000 0.529 380 G N -0.303 108.471 108.800 -0.044 0.000 2.402 380 G HA2 0.411 4.371 3.960 -0.000 0.000 0.216 380 G HA3 0.411 4.371 3.960 -0.000 0.000 0.216 380 G C 1.639 176.501 174.900 -0.064 0.000 1.162 380 G CA 2.193 47.241 45.100 -0.086 0.000 0.777 380 G HN 2.049 nan 8.290 nan 0.000 0.539 381 G N -0.885 107.884 108.800 -0.052 0.000 2.370 381 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.174 381 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.174 381 G C 1.006 175.840 174.900 -0.110 0.000 1.002 381 G CA 0.630 45.710 45.100 -0.034 0.000 0.730 381 G HN 0.432 nan 8.290 nan 0.000 0.497 382 K N 0.796 121.100 120.400 -0.160 0.000 2.044 382 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 382 K C 2.563 178.923 176.600 -0.400 0.000 1.049 382 K CA 1.876 57.979 56.287 -0.307 0.000 0.927 382 K CB -0.217 32.144 32.500 -0.231 0.000 0.713 382 K HN 0.295 nan 8.250 nan 0.000 0.443 383 S N 0.224 115.817 115.700 -0.179 0.000 2.402 383 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 383 S C 1.903 176.484 174.600 -0.031 0.000 1.021 383 S CA 1.504 59.660 58.200 -0.074 0.000 0.974 383 S CB -0.231 62.993 63.200 0.040 0.000 0.800 383 S HN 0.365 nan 8.310 nan 0.000 0.484 384 T N 2.394 116.934 114.554 -0.023 0.000 2.833 384 T HA 0.039 4.389 4.350 -0.000 0.000 0.269 384 T C 1.670 176.315 174.700 -0.092 0.000 1.054 384 T CA 0.882 62.980 62.100 -0.003 0.000 1.135 384 T CB -0.324 68.568 68.868 0.040 0.000 0.869 384 T HN 0.322 nan 8.240 nan 0.000 0.466 385 I N 0.162 120.623 120.570 -0.182 0.000 2.252 385 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 385 I C 1.981 178.119 176.117 0.035 0.000 1.102 385 I CA 1.116 62.322 61.300 -0.156 0.000 1.385 385 I CB -0.259 37.498 38.000 -0.404 0.000 1.064 385 I HN 0.139 nan 8.210 nan 0.000 0.414 386 F N 0.710 120.608 119.950 -0.087 0.000 2.234 386 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 386 F C 2.812 178.691 175.800 0.132 0.000 1.087 386 F CA 0.867 58.879 58.000 0.020 0.000 1.340 386 F CB -1.279 37.741 39.000 0.034 0.000 1.031 386 F HN -0.013 nan 8.300 nan 0.000 0.500 387 S N 0.054 115.913 115.700 0.264 0.000 2.383 387 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 387 S C 2.010 176.796 174.600 0.311 0.000 1.026 387 S CA 0.804 59.145 58.200 0.234 0.000 0.981 387 S CB -0.272 63.032 63.200 0.173 0.000 0.818 387 S HN 0.112 nan 8.310 nan 0.000 0.472 388 L N 1.129 122.433 121.223 0.135 0.000 2.179 388 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 388 L C 1.929 178.896 176.870 0.162 0.000 1.096 388 L CA 1.154 56.027 54.840 0.054 0.000 0.779 388 L CB -0.889 41.098 42.059 -0.121 0.000 0.922 388 L HN 0.283 nan 8.230 nan 0.000 0.443 389 L N -0.916 120.455 121.223 0.248 0.000 2.275 389 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 389 L C 1.804 178.925 176.870 0.417 0.000 1.119 389 L CA 0.922 55.961 54.840 0.332 0.000 0.790 389 L CB -0.154 42.127 42.059 0.370 0.000 0.919 389 L HN 0.355 nan 8.230 nan 0.000 0.443 390 E N -0.588 119.843 120.200 0.385 0.000 2.474 390 E HA 0.065 4.414 4.350 -0.000 0.000 0.195 390 E C 0.224 176.947 176.600 0.205 0.000 1.039 390 E CA -0.223 56.364 56.400 0.313 0.000 0.881 390 E CB 0.433 30.389 29.700 0.425 0.000 0.970 390 E HN 0.155 nan 8.360 nan 0.000 0.486 391 R N -1.237 119.409 120.500 0.244 0.000 3.872 391 R HA -0.190 4.150 4.340 -0.000 0.000 0.341 391 R C 0.194 176.480 176.300 -0.022 0.000 1.172 391 R CA 0.364 56.521 56.100 0.094 0.000 0.901 391 R CB -2.221 28.130 30.300 0.083 0.000 1.422 391 R HN 0.225 nan 8.270 nan 0.000 0.523 392 F N -0.648 119.218 119.950 -0.141 0.000 2.234 392 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 392 F C 1.126 176.535 175.800 -0.651 0.000 1.087 392 F CA 1.297 59.044 58.000 -0.421 0.000 1.340 392 F CB -0.005 38.658 39.000 -0.561 0.000 1.031 392 F HN 0.068 nan 8.300 nan 0.000 0.500 393 Y N -2.212 118.165 120.300 0.129 0.000 2.644 393 Y HA 0.502 5.051 4.550 -0.000 0.000 0.338 393 Y C -0.266 175.567 175.900 -0.113 0.000 1.119 393 Y CA -1.792 56.305 58.100 -0.005 0.000 1.060 393 Y CB 0.685 39.062 38.460 -0.139 0.000 1.294 393 Y HN -0.422 nan 8.280 nan 0.000 0.472 394 Q N 1.436 121.323 119.800 0.145 0.000 2.226 394 Q HA 0.460 4.800 4.340 -0.000 0.000 0.256 394 Q C -2.717 173.328 176.000 0.074 0.000 0.962 394 Q CA -2.423 53.422 55.803 0.070 0.000 0.887 394 Q CB 1.582 30.388 28.738 0.113 0.000 1.282 394 Q HN 0.277 nan 8.270 nan 0.000 0.449 395 P HA 0.076 nan 4.420 nan 0.000 0.281 395 P C 0.607 178.000 177.300 0.154 0.000 1.252 395 P CA -0.029 63.127 63.100 0.094 0.000 0.778 395 P CB 0.705 32.415 31.700 0.015 0.000 0.895 396 T N 0.315 114.998 114.554 0.215 0.000 2.962 396 T HA 0.147 4.497 4.350 -0.000 0.000 0.270 396 T C 0.605 175.337 174.700 0.053 0.000 1.088 396 T CA 0.763 62.925 62.100 0.103 0.000 1.127 396 T CB -0.234 68.652 68.868 0.029 0.000 0.883 396 T HN 0.516 nan 8.240 nan 0.000 0.493 397 A N -0.709 122.143 122.820 0.054 0.000 2.577 397 A HA 0.681 5.001 4.320 -0.000 0.000 0.297 397 A C 0.177 177.781 177.584 0.033 0.000 1.060 397 A CA -0.247 51.809 52.037 0.030 0.000 0.697 397 A CB 0.793 19.805 19.000 0.020 0.000 1.281 397 A HN 1.607 nan 8.150 nan 0.000 0.402 398 G N 1.562 110.376 108.800 0.022 0.000 3.172 398 G HA2 0.068 4.028 3.960 -0.000 0.000 0.686 398 G HA3 0.068 4.028 3.960 -0.000 0.000 0.686 398 G C -0.499 174.396 174.900 -0.008 0.000 1.009 398 G CA -0.145 44.974 45.100 0.030 0.000 0.787 398 G HN 0.944 nan 8.290 nan 0.000 0.559 399 E N 0.335 120.521 120.200 -0.023 0.000 2.409 399 E HA 0.434 4.784 4.350 -0.000 0.000 0.257 399 E C 0.562 177.100 176.600 -0.104 0.000 1.150 399 E CA 0.158 56.522 56.400 -0.060 0.000 0.942 399 E CB 1.058 30.726 29.700 -0.054 0.000 0.979 399 E HN 0.487 nan 8.360 nan 0.000 0.447 400 I N 1.233 121.730 120.570 -0.122 0.000 2.500 400 I HA 0.166 4.335 4.170 -0.000 0.000 0.286 400 I C -0.396 175.634 176.117 -0.145 0.000 1.063 400 I CA -0.341 60.869 61.300 -0.150 0.000 1.062 400 I CB 2.148 40.068 38.000 -0.134 0.000 1.223 400 I HN 0.264 nan 8.210 nan 0.000 0.435 401 T N 6.195 120.677 114.554 -0.120 0.000 2.912 401 T HA 0.636 4.986 4.350 -0.000 0.000 0.288 401 T C -0.886 173.782 174.700 -0.053 0.000 1.030 401 T CA -0.389 61.654 62.100 -0.096 0.000 1.020 401 T CB 2.131 70.959 68.868 -0.067 0.000 1.056 401 T HN 0.355 nan 8.240 nan 0.000 0.480 402 I N 2.457 122.999 120.570 -0.046 0.000 2.439 402 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 402 I C -0.035 176.105 176.117 0.038 0.000 1.021 402 I CA -0.110 61.214 61.300 0.041 0.000 1.091 402 I CB 0.945 39.012 38.000 0.111 0.000 1.242 402 I HN 0.682 nan 8.210 nan 0.000 0.439 403 D N 5.567 125.999 120.400 0.052 0.000 2.955 403 D HA -0.246 4.394 4.640 -0.000 0.000 0.226 403 D C 1.021 177.333 176.300 0.021 0.000 1.178 403 D CA 1.580 55.605 54.000 0.042 0.000 0.808 403 D CB -0.837 39.995 40.800 0.053 0.000 1.099 403 D HN 1.254 nan 8.370 nan 0.000 0.421 404 G N 0.105 108.908 108.800 0.005 0.000 2.376 404 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.208 404 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.208 404 G C 0.191 175.077 174.900 -0.023 0.000 1.032 404 G CA 0.424 45.521 45.100 -0.006 0.000 0.641 404 G HN 0.602 nan 8.290 nan 0.000 0.503 405 Q N 1.821 121.604 119.800 -0.029 0.000 2.267 405 Q HA 0.620 4.959 4.340 -0.000 0.000 0.255 405 Q C -2.805 173.137 176.000 -0.097 0.000 0.923 405 Q CA -1.889 53.883 55.803 -0.053 0.000 0.925 405 Q CB 1.688 30.401 28.738 -0.042 0.000 1.195 405 Q HN 0.189 nan 8.270 nan 0.000 0.417 406 P HA -0.072 nan 4.420 nan 0.000 0.262 406 P C 0.473 177.624 177.300 -0.248 0.000 1.199 406 P CA 0.231 63.239 63.100 -0.153 0.000 0.763 406 P CB 0.311 31.940 31.700 -0.118 0.000 0.790 407 I N 0.728 121.069 120.570 -0.380 0.000 2.194 407 I HA -0.164 4.006 4.170 -0.000 0.000 0.246 407 I C 0.733 176.496 176.117 -0.590 0.000 1.093 407 I CA 1.447 62.309 61.300 -0.729 0.000 1.355 407 I CB -0.415 36.895 38.000 -1.151 0.000 1.046 407 I HN 0.149 nan 8.210 nan 0.000 0.413 408 D N 2.957 123.124 120.400 -0.388 0.000 2.382 408 D HA -0.064 4.576 4.640 -0.000 0.000 0.259 408 D C 0.293 176.485 176.300 -0.181 0.000 1.224 408 D CA 0.371 54.213 54.000 -0.264 0.000 0.894 408 D CB 0.181 40.876 40.800 -0.174 0.000 1.127 408 D HN 0.400 nan 8.370 nan 0.000 0.487 409 N N 3.745 122.350 118.700 -0.158 0.000 2.716 409 N HA -0.232 4.507 4.740 -0.000 0.000 0.250 409 N C -0.102 175.355 175.510 -0.089 0.000 1.033 409 N CA 0.612 53.604 53.050 -0.098 0.000 0.727 409 N CB -1.117 37.329 38.487 -0.068 0.000 0.950 409 N HN 0.615 nan 8.380 nan 0.000 0.541 410 I N -2.207 118.295 120.570 -0.113 0.000 4.578 410 I HA 0.051 4.221 4.170 -0.000 0.000 0.312 410 I C -0.246 175.828 176.117 -0.071 0.000 1.224 410 I CA 0.123 61.370 61.300 -0.088 0.000 1.318 410 I CB 0.376 38.315 38.000 -0.101 0.000 1.388 410 I HN 0.072 nan 8.210 nan 0.000 0.461 411 S N 3.087 118.725 115.700 -0.104 0.000 2.577 411 S HA 0.490 4.959 4.470 -0.000 0.000 0.294 411 S C 0.016 174.613 174.600 -0.006 0.000 1.161 411 S CA -0.484 57.700 58.200 -0.026 0.000 1.143 411 S CB 0.610 63.813 63.200 0.005 0.000 0.991 411 S HN 0.096 nan 8.310 nan 0.000 0.475 412 L N 2.005 123.236 121.223 0.013 0.000 2.527 412 L HA -0.073 4.266 4.340 -0.000 0.000 0.308 412 L C 1.439 178.350 176.870 0.069 0.000 1.294 412 L CA 0.420 55.272 54.840 0.019 0.000 0.838 412 L CB 0.259 42.331 42.059 0.021 0.000 1.077 412 L HN 0.601 nan 8.230 nan 0.000 0.552 413 E N 2.067 122.296 120.200 0.048 0.000 3.079 413 E HA -0.062 4.288 4.350 -0.000 0.000 0.267 413 E C -0.351 176.288 176.600 0.065 0.000 1.509 413 E CA 0.133 56.580 56.400 0.077 0.000 1.630 413 E CB -0.332 29.374 29.700 0.010 0.000 1.373 413 E HN 0.406 nan 8.360 nan 0.000 0.439 414 N N 0.268 119.029 118.700 0.102 0.000 2.466 414 N HA -0.007 4.733 4.740 -0.000 0.000 0.272 414 N C 0.301 175.873 175.510 0.103 0.000 1.455 414 N CA -0.144 52.941 53.050 0.059 0.000 0.875 414 N CB 0.120 38.633 38.487 0.043 0.000 1.372 414 N HN 0.486 nan 8.380 nan 0.000 0.492 415 W N 1.439 122.711 121.300 -0.045 0.000 3.114 415 W HA 0.159 4.819 4.660 -0.000 0.000 0.279 415 W C 0.515 177.008 176.519 -0.043 0.000 1.277 415 W CA 0.019 57.341 57.345 -0.038 0.000 1.630 415 W CB 0.295 29.728 29.460 -0.044 0.000 1.087 415 W HN -0.028 nan 8.180 nan 0.000 0.637 416 R N 0.819 121.181 120.500 -0.230 0.000 2.316 416 R HA -0.067 4.273 4.340 -0.000 0.000 0.202 416 R C 2.091 178.229 176.300 -0.270 0.000 1.029 416 R CA 1.363 57.268 56.100 -0.326 0.000 1.018 416 R CB -0.190 29.986 30.300 -0.207 0.000 0.888 416 R HN 0.104 nan 8.270 nan 0.000 0.471 417 S N -0.114 115.465 115.700 -0.201 0.000 2.593 417 S HA 0.038 4.508 4.470 -0.000 0.000 0.217 417 S C 1.569 176.065 174.600 -0.173 0.000 0.966 417 S CA 0.049 58.164 58.200 -0.142 0.000 0.914 417 S CB 0.289 63.446 63.200 -0.071 0.000 0.776 417 S HN 0.285 nan 8.310 nan 0.000 0.523 418 Q N 0.151 119.773 119.800 -0.296 0.000 2.396 418 Q HA 0.374 4.714 4.340 -0.000 0.000 0.220 418 Q C 0.189 175.954 176.000 -0.392 0.000 0.900 418 Q CA 0.339 55.950 55.803 -0.319 0.000 0.925 418 Q CB 0.374 28.865 28.738 -0.412 0.000 1.065 418 Q HN 0.557 nan 8.270 nan 0.000 0.535 419 I N -0.150 120.114 120.570 -0.510 0.000 2.664 419 I HA 0.485 4.655 4.170 -0.000 0.000 0.308 419 I C 0.234 176.203 176.117 -0.246 0.000 0.984 419 I CA -0.718 60.335 61.300 -0.412 0.000 1.213 419 I CB 1.833 39.531 38.000 -0.503 0.000 1.379 419 I HN -0.098 nan 8.210 nan 0.000 0.501 420 G N 3.264 111.960 108.800 -0.172 0.000 2.766 420 G HA2 0.564 4.524 3.960 -0.000 0.000 0.297 420 G HA3 0.564 4.524 3.960 -0.000 0.000 0.297 420 G C -1.972 172.913 174.900 -0.025 0.000 1.431 420 G CA -0.384 44.657 45.100 -0.098 0.000 1.042 420 G HN 0.482 nan 8.290 nan 0.000 0.542 421 F N 2.849 122.699 119.950 -0.167 0.000 2.536 421 F HA 0.629 5.156 4.527 -0.000 0.000 0.322 421 F C -1.048 174.686 175.800 -0.109 0.000 1.144 421 F CA -0.942 56.959 58.000 -0.167 0.000 0.924 421 F CB 2.034 40.951 39.000 -0.140 0.000 1.181 421 F HN 0.359 nan 8.300 nan 0.000 0.438 422 V N 5.321 125.321 119.914 0.143 0.000 2.350 422 V HA 0.571 4.691 4.120 -0.000 0.000 0.285 422 V C -0.523 175.613 176.094 0.070 0.000 1.014 422 V CA -0.265 62.113 62.300 0.131 0.000 0.831 422 V CB 0.949 32.771 31.823 -0.002 0.000 1.000 422 V HN 0.842 nan 8.190 nan 0.000 0.433 423 S N 3.425 119.271 115.700 0.244 0.000 2.671 423 S HA 0.829 5.299 4.470 -0.000 0.000 0.277 423 S C -1.195 173.503 174.600 0.163 0.000 1.165 423 S CA -0.772 57.536 58.200 0.180 0.000 0.822 423 S CB 2.592 65.980 63.200 0.313 0.000 1.150 423 S HN 0.708 nan 8.310 nan 0.000 0.479 424 Q N 0.137 120.003 119.800 0.111 0.000 2.511 424 Q HA 0.740 5.080 4.340 -0.000 0.000 0.289 424 Q C -1.761 174.273 176.000 0.057 0.000 1.021 424 Q CA -0.426 55.423 55.803 0.078 0.000 0.785 424 Q CB 2.221 30.992 28.738 0.055 0.000 1.472 424 Q HN 0.596 nan 8.270 nan 0.000 0.411 425 D N -1.550 118.875 120.400 0.042 0.000 3.038 425 D HA 0.061 4.701 4.640 -0.000 0.000 0.351 425 D C -1.139 175.174 176.300 0.020 0.000 1.442 425 D CA -0.039 53.977 54.000 0.026 0.000 0.802 425 D CB 0.465 41.281 40.800 0.027 0.000 1.406 425 D HN 0.455 nan 8.370 nan 0.000 0.488 426 S N -0.022 115.686 115.700 0.013 0.000 2.965 426 S HA 0.409 4.879 4.470 -0.000 0.000 0.322 426 S C 0.086 174.693 174.600 0.011 0.000 1.010 426 S CA 0.087 58.293 58.200 0.010 0.000 1.797 426 S CB -0.910 62.294 63.200 0.006 0.000 1.410 426 S HN 0.648 nan 8.310 nan 0.000 0.640 427 A N 3.466 126.295 122.820 0.015 0.000 2.430 427 A HA 0.941 5.260 4.320 -0.000 0.000 0.300 427 A C -0.415 177.179 177.584 0.018 0.000 1.124 427 A CA -1.047 51.000 52.037 0.017 0.000 0.766 427 A CB 1.275 20.289 19.000 0.024 0.000 1.328 427 A HN 0.762 nan 8.150 nan 0.000 0.424 428 I N 0.481 121.062 120.570 0.019 0.000 2.827 428 I HA 0.408 4.578 4.170 -0.000 0.000 0.298 428 I C -0.805 175.330 176.117 0.029 0.000 1.235 428 I CA -0.479 60.835 61.300 0.023 0.000 1.021 428 I CB 2.444 40.456 38.000 0.019 0.000 1.259 428 I HN 0.846 nan 8.210 nan 0.000 0.427 429 M N 3.804 123.426 119.600 0.036 0.000 2.190 429 M HA 0.881 5.361 4.480 -0.000 0.000 0.312 429 M C -1.052 175.274 176.300 0.044 0.000 0.990 429 M CA -0.524 54.804 55.300 0.046 0.000 0.927 429 M CB 2.045 34.678 32.600 0.054 0.000 1.571 429 M HN 0.500 nan 8.290 nan 0.000 0.427 430 A N 3.163 126.013 122.820 0.050 0.000 2.273 430 A HA 0.995 5.314 4.320 -0.000 0.000 0.315 430 A C 0.345 177.953 177.584 0.040 0.000 1.256 430 A CA 0.170 52.232 52.037 0.041 0.000 0.851 430 A CB 0.284 19.308 19.000 0.040 0.000 1.172 430 A HN 1.578 nan 8.150 nan 0.000 0.508 431 G N 0.636 109.449 108.800 0.022 0.000 2.316 431 G HA2 0.292 4.252 3.960 -0.000 0.000 0.349 431 G HA3 0.292 4.252 3.960 -0.000 0.000 0.349 431 G C -0.341 174.554 174.900 -0.009 0.000 1.274 431 G CA -0.330 44.772 45.100 0.003 0.000 1.018 431 G HN 0.958 nan 8.290 nan 0.000 0.486 432 T N 0.937 115.472 114.554 -0.031 0.000 2.913 432 T HA 0.377 4.727 4.350 -0.000 0.000 0.297 432 T C 2.104 176.771 174.700 -0.056 0.000 1.029 432 T CA 0.216 62.290 62.100 -0.043 0.000 1.104 432 T CB 1.141 69.974 68.868 -0.058 0.000 0.964 432 T HN 0.477 nan 8.240 nan 0.000 0.532 433 I N 1.407 121.940 120.570 -0.062 0.000 2.151 433 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 433 I C 2.838 178.881 176.117 -0.123 0.000 1.080 433 I CA 1.557 62.806 61.300 -0.085 0.000 1.339 433 I CB -0.295 37.635 38.000 -0.117 0.000 1.039 433 I HN 0.657 nan 8.210 nan 0.000 0.409 434 R N 1.141 121.553 120.500 -0.146 0.000 2.080 434 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 434 R C 2.191 178.401 176.300 -0.149 0.000 1.137 434 R CA 1.993 57.997 56.100 -0.161 0.000 0.943 434 R CB -0.224 29.989 30.300 -0.146 0.000 0.846 434 R HN 0.332 nan 8.270 nan 0.000 0.431 435 E N -0.200 119.916 120.200 -0.140 0.000 2.097 435 E HA -0.221 4.128 4.350 -0.000 0.000 0.196 435 E C 1.845 178.329 176.600 -0.192 0.000 1.000 435 E CA 1.478 57.766 56.400 -0.185 0.000 0.804 435 E CB -0.084 29.521 29.700 -0.158 0.000 0.740 435 E HN 0.401 nan 8.360 nan 0.000 0.454 436 N N 0.513 119.155 118.700 -0.096 0.000 2.142 436 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 436 N C 1.469 176.972 175.510 -0.012 0.000 1.023 436 N CA 0.805 53.844 53.050 -0.018 0.000 0.852 436 N CB -0.130 38.364 38.487 0.012 0.000 0.998 436 N HN 0.174 nan 8.380 nan 0.000 0.424 437 L N 0.925 122.112 121.223 -0.060 0.000 2.737 437 L HA 0.049 4.389 4.340 -0.000 0.000 0.246 437 L C -0.002 176.818 176.870 -0.084 0.000 1.153 437 L CA 0.584 55.389 54.840 -0.059 0.000 0.920 437 L CB -0.423 41.578 42.059 -0.095 0.000 1.090 437 L HN 0.024 nan 8.230 nan 0.000 0.430 438 T N -3.088 111.401 114.554 -0.107 0.000 3.672 438 T HA 0.138 4.488 4.350 -0.000 0.000 0.296 438 T C 0.565 175.172 174.700 -0.155 0.000 0.979 438 T CA -0.350 61.657 62.100 -0.155 0.000 1.013 438 T CB -0.026 68.714 68.868 -0.213 0.000 1.184 438 T HN 0.065 nan 8.240 nan 0.000 0.477 439 Y N 1.548 121.807 120.300 -0.069 0.000 2.519 439 Y HA 0.311 4.861 4.550 -0.000 0.000 0.287 439 Y C 1.953 177.817 175.900 -0.060 0.000 1.128 439 Y CA -0.227 57.841 58.100 -0.055 0.000 1.282 439 Y CB 0.279 38.711 38.460 -0.046 0.000 1.027 439 Y HN 0.395 nan 8.280 nan 0.000 0.551 440 G N 0.326 109.166 108.800 0.067 0.000 2.358 440 G HA2 0.211 4.170 3.960 -0.000 0.000 0.273 440 G HA3 0.211 4.170 3.960 -0.000 0.000 0.273 440 G C 0.601 175.467 174.900 -0.058 0.000 1.215 440 G CA -0.412 44.689 45.100 0.002 0.000 0.910 440 G HN 0.357 nan 8.290 nan 0.000 0.467 441 L N 1.932 123.155 121.223 -0.001 0.000 2.450 441 L HA 0.038 4.378 4.340 -0.000 0.000 0.224 441 L C 2.218 179.113 176.870 0.042 0.000 1.149 441 L CA 1.557 56.429 54.840 0.053 0.000 0.816 441 L CB -0.059 42.065 42.059 0.108 0.000 0.932 441 L HN 0.719 nan 8.230 nan 0.000 0.449 442 E N -0.776 119.409 120.200 -0.026 0.000 2.086 442 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 442 E C 1.297 177.839 176.600 -0.097 0.000 0.975 442 E CA 0.567 56.962 56.400 -0.009 0.000 0.813 442 E CB -0.173 29.523 29.700 -0.006 0.000 0.768 442 E HN 0.583 nan 8.360 nan 0.000 0.457 443 G N 0.961 109.646 108.800 -0.191 0.000 2.543 443 G HA2 0.124 4.084 3.960 -0.000 0.000 0.267 443 G HA3 0.124 4.084 3.960 -0.000 0.000 0.267 443 G C -0.739 173.865 174.900 -0.493 0.000 1.406 443 G CA -0.144 44.819 45.100 -0.229 0.000 1.048 443 G HN 0.189 nan 8.290 nan 0.000 0.548 444 D N -1.902 118.289 120.400 -0.349 0.000 4.004 444 D HA -0.238 4.402 4.640 -0.000 0.000 0.208 444 D C -0.349 175.624 176.300 -0.545 0.000 1.026 444 D CA 1.090 54.876 54.000 -0.357 0.000 1.116 444 D CB -1.064 39.566 40.800 -0.283 0.000 0.813 444 D HN 0.518 nan 8.370 nan 0.000 0.430 445 Y N 0.781 121.066 120.300 -0.024 0.000 2.729 445 Y HA 0.169 4.719 4.550 -0.000 0.000 0.266 445 Y C 0.463 176.354 175.900 -0.015 0.000 1.064 445 Y CA -0.084 58.005 58.100 -0.019 0.000 1.251 445 Y CB 1.206 39.659 38.460 -0.012 0.000 1.379 445 Y HN 0.271 nan 8.280 nan 0.000 0.569 446 T N -0.272 114.329 114.554 0.077 0.000 2.952 446 T HA 0.131 4.481 4.350 -0.000 0.000 0.305 446 T C -0.396 174.308 174.700 0.007 0.000 1.064 446 T CA -0.632 61.499 62.100 0.053 0.000 1.008 446 T CB 1.851 70.756 68.868 0.061 0.000 1.078 446 T HN -0.117 nan 8.240 nan 0.000 0.459 447 D N 0.764 121.173 120.400 0.016 0.000 2.219 447 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 447 D C 1.763 178.093 176.300 0.050 0.000 0.970 447 D CA 0.733 54.717 54.000 -0.026 0.000 0.851 447 D CB 0.302 41.126 40.800 0.040 0.000 0.943 447 D HN 0.626 nan 8.370 nan 0.000 0.488 448 E N 0.515 120.805 120.200 0.149 0.000 2.107 448 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 448 E C 0.862 177.546 176.600 0.139 0.000 0.982 448 E CA 0.693 57.231 56.400 0.231 0.000 0.809 448 E CB 0.232 30.015 29.700 0.140 0.000 0.756 448 E HN 0.140 nan 8.360 nan 0.000 0.459 449 D N 0.608 121.041 120.400 0.054 0.000 2.178 449 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 449 D C 2.057 178.343 176.300 -0.022 0.000 0.980 449 D CA 0.624 54.635 54.000 0.017 0.000 0.842 449 D CB -0.115 40.687 40.800 0.004 0.000 0.948 449 D HN 0.257 nan 8.370 nan 0.000 0.472 450 L N -1.245 119.925 121.223 -0.088 0.000 2.156 450 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 450 L C 2.218 178.975 176.870 -0.188 0.000 1.095 450 L CA 0.724 55.449 54.840 -0.191 0.000 0.770 450 L CB -0.344 41.514 42.059 -0.336 0.000 0.914 450 L HN 0.108 nan 8.230 nan 0.000 0.439 451 W N 0.445 121.700 121.300 -0.075 0.000 2.402 451 W HA -0.139 4.521 4.660 -0.000 0.000 0.286 451 W C 2.655 179.110 176.519 -0.107 0.000 1.221 451 W CA 0.413 57.703 57.345 -0.093 0.000 1.257 451 W CB -0.035 29.376 29.460 -0.081 0.000 1.120 451 W HN 0.167 nan 8.180 nan 0.000 0.551 452 Q N -0.445 119.419 119.800 0.106 0.000 2.224 452 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 452 Q C 2.055 178.009 176.000 -0.076 0.000 0.970 452 Q CA 1.251 57.060 55.803 0.012 0.000 0.865 452 Q CB -0.370 28.371 28.738 0.006 0.000 0.922 452 Q HN 0.192 nan 8.270 nan 0.000 0.445 453 V N 0.449 120.316 119.914 -0.078 0.000 2.446 453 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 453 V C 1.918 177.926 176.094 -0.144 0.000 1.039 453 V CA 1.169 63.389 62.300 -0.133 0.000 1.045 453 V CB -0.161 31.636 31.823 -0.044 0.000 0.681 453 V HN 0.318 nan 8.190 nan 0.000 0.459 454 L N -0.002 121.169 121.223 -0.086 0.000 2.201 454 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 454 L C 2.350 179.196 176.870 -0.041 0.000 1.105 454 L CA 1.485 56.284 54.840 -0.068 0.000 0.775 454 L CB -0.548 41.444 42.059 -0.112 0.000 0.913 454 L HN 0.397 nan 8.230 nan 0.000 0.440 455 D N 0.669 121.030 120.400 -0.064 0.000 2.084 455 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 455 D C 2.283 178.480 176.300 -0.172 0.000 0.985 455 D CA 1.284 55.201 54.000 -0.139 0.000 0.826 455 D CB 0.124 40.847 40.800 -0.129 0.000 0.978 455 D HN 0.260 nan 8.370 nan 0.000 0.456 456 L N 0.424 121.520 121.223 -0.213 0.000 2.131 456 L HA -0.109 4.230 4.340 -0.000 0.000 0.210 456 L C 2.492 179.334 176.870 -0.047 0.000 1.092 456 L CA 1.188 55.845 54.840 -0.306 0.000 0.759 456 L CB -0.190 41.303 42.059 -0.944 0.000 0.903 456 L HN 0.034 nan 8.230 nan 0.000 0.435 457 A N -1.402 121.431 122.820 0.021 0.000 2.178 457 A HA 0.113 4.432 4.320 -0.000 0.000 0.211 457 A C 0.651 178.535 177.584 0.501 0.000 1.157 457 A CA -0.265 51.963 52.037 0.319 0.000 0.780 457 A CB -0.232 18.933 19.000 0.274 0.000 0.828 457 A HN 0.403 nan 8.150 nan 0.000 0.476 458 F N -3.068 116.902 119.950 0.033 0.000 2.561 458 F HA -0.195 4.332 4.527 -0.000 0.000 0.427 458 F C 0.851 176.721 175.800 0.117 0.000 1.139 458 F CA 0.097 58.145 58.000 0.080 0.000 1.360 458 F CB -1.384 37.684 39.000 0.113 0.000 1.972 458 F HN 0.309 nan 8.300 nan 0.000 0.767 459 A N 1.015 123.862 122.820 0.045 0.000 2.664 459 A HA 0.180 4.500 4.320 -0.000 0.000 0.222 459 A C 1.591 179.034 177.584 -0.235 0.000 1.320 459 A CA 0.136 51.981 52.037 -0.321 0.000 1.029 459 A CB 0.088 18.694 19.000 -0.656 0.000 1.318 459 A HN 0.549 nan 8.150 nan 0.000 0.589 460 R N 0.894 121.394 120.500 0.000 0.000 2.377 460 R HA -0.026 4.313 4.340 -0.000 0.000 0.207 460 R C 1.090 177.416 176.300 0.043 0.000 1.075 460 R CA 1.880 58.081 56.100 0.169 0.000 1.035 460 R CB -0.405 29.938 30.300 0.072 0.000 0.857 460 R HN 0.389 nan 8.270 nan 0.000 0.475 461 S N 0.338 116.051 115.700 0.021 0.000 2.502 461 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 461 S C 1.325 176.019 174.600 0.156 0.000 1.061 461 S CA -0.247 57.994 58.200 0.069 0.000 0.935 461 S CB -0.262 62.992 63.200 0.090 0.000 0.809 461 S HN 0.558 nan 8.310 nan 0.000 0.510 462 F N 0.871 120.879 119.950 0.097 0.000 2.695 462 F HA 0.618 5.145 4.527 -0.000 0.000 0.303 462 F C 0.865 176.728 175.800 0.104 0.000 1.091 462 F CA -0.557 57.495 58.000 0.085 0.000 1.300 462 F CB 0.098 39.141 39.000 0.071 0.000 1.071 462 F HN -0.008 nan 8.300 nan 0.000 0.578 463 V N -0.030 119.820 119.914 -0.107 0.000 3.578 463 V HA 0.143 4.263 4.120 -0.000 0.000 0.290 463 V C 1.530 177.783 176.094 0.264 0.000 1.376 463 V CA 0.652 62.938 62.300 -0.024 0.000 1.083 463 V CB 0.215 31.873 31.823 -0.274 0.000 0.911 463 V HN 0.325 nan 8.190 nan 0.000 0.433 464 E N 0.406 120.738 120.200 0.221 0.000 2.206 464 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 464 E C 0.987 177.646 176.600 0.098 0.000 0.935 464 E CA 0.173 56.663 56.400 0.150 0.000 0.875 464 E CB 0.144 29.831 29.700 -0.022 0.000 0.841 464 E HN 0.412 nan 8.360 nan 0.000 0.477 465 N N 0.585 119.345 118.700 0.100 0.000 2.466 465 N HA 0.065 4.805 4.740 -0.000 0.000 0.211 465 N C -0.607 174.969 175.510 0.110 0.000 1.256 465 N CA 0.445 53.550 53.050 0.091 0.000 0.840 465 N CB 0.123 38.668 38.487 0.096 0.000 1.079 465 N HN 0.153 nan 8.380 nan 0.000 0.466 466 M N -0.207 119.465 119.600 0.120 0.000 2.383 466 M HA 0.329 4.809 4.480 -0.000 0.000 0.325 466 M C -1.786 174.568 176.300 0.089 0.000 1.092 466 M CA -2.020 53.348 55.300 0.115 0.000 0.961 466 M CB 1.813 34.492 32.600 0.131 0.000 1.672 466 M HN -0.142 nan 8.290 nan 0.000 0.438 467 P HA -0.251 nan 4.420 nan 0.000 0.236 467 P C -0.346 176.985 177.300 0.052 0.000 0.865 467 P CA 1.685 64.817 63.100 0.052 0.000 1.105 467 P CB 0.025 31.751 31.700 0.044 0.000 0.694 468 D N -0.711 119.715 120.400 0.044 0.000 2.332 468 D HA 0.024 4.664 4.640 -0.000 0.000 0.244 468 D C 0.955 177.289 176.300 0.056 0.000 1.136 468 D CA 0.301 54.326 54.000 0.041 0.000 0.884 468 D CB -0.277 40.538 40.800 0.026 0.000 0.906 468 D HN 0.316 nan 8.370 nan 0.000 0.520 469 Q N -0.884 118.963 119.800 0.078 0.000 1.548 469 Q HA -0.300 4.039 4.340 -0.000 0.000 0.362 469 Q C 1.349 177.362 176.000 0.022 0.000 0.909 469 Q CA 1.078 56.953 55.803 0.120 0.000 0.779 469 Q CB -1.411 27.472 28.738 0.243 0.000 3.939 469 Q HN 0.213 nan 8.270 nan 0.000 0.634 470 L N 0.780 121.975 121.223 -0.047 0.000 2.263 470 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 470 L C 1.195 177.993 176.870 -0.119 0.000 1.111 470 L CA 1.049 55.764 54.840 -0.207 0.000 0.773 470 L CB -0.519 41.334 42.059 -0.343 0.000 0.906 470 L HN 0.355 nan 8.230 nan 0.000 0.439 471 N N -0.127 118.543 118.700 -0.050 0.000 2.378 471 N HA 0.074 4.814 4.740 -0.000 0.000 0.243 471 N C -0.169 175.328 175.510 -0.020 0.000 1.137 471 N CA 0.143 53.171 53.050 -0.037 0.000 0.862 471 N CB 0.360 38.836 38.487 -0.018 0.000 1.116 471 N HN 0.161 nan 8.380 nan 0.000 0.499 472 T N 0.378 114.920 114.554 -0.020 0.000 2.845 472 T HA 0.202 4.552 4.350 -0.000 0.000 0.288 472 T C 0.417 175.115 174.700 -0.003 0.000 0.980 472 T CA -0.516 61.584 62.100 -0.001 0.000 1.071 472 T CB 1.949 70.827 68.868 0.017 0.000 0.941 472 T HN -0.011 nan 8.240 nan 0.000 0.487 473 E N 2.015 122.217 120.200 0.004 0.000 2.289 473 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 473 E C -0.539 176.070 176.600 0.015 0.000 1.032 473 E CA -0.235 56.168 56.400 0.005 0.000 0.854 473 E CB 1.631 31.334 29.700 0.005 0.000 1.046 473 E HN 0.279 nan 8.360 nan 0.000 0.409 474 V N 2.227 122.152 119.914 0.019 0.000 2.581 474 V HA 0.525 4.644 4.120 -0.000 0.000 0.303 474 V C 1.027 177.137 176.094 0.027 0.000 1.041 474 V CA 0.595 62.913 62.300 0.029 0.000 0.907 474 V CB 1.267 33.114 31.823 0.039 0.000 0.994 474 V HN 1.016 nan 8.190 nan 0.000 0.442 475 G N 4.441 113.257 108.800 0.028 0.000 2.687 475 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.303 475 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.303 475 G C 0.422 175.333 174.900 0.019 0.000 1.209 475 G CA 0.399 45.513 45.100 0.023 0.000 0.968 475 G HN 1.267 nan 8.290 nan 0.000 0.549 476 E N 2.444 122.655 120.200 0.018 0.000 4.199 476 E HA 0.081 4.431 4.350 -0.000 0.000 0.233 476 E C 0.713 177.321 176.600 0.014 0.000 1.085 476 E CA 0.946 57.355 56.400 0.016 0.000 1.002 476 E CB -0.869 28.842 29.700 0.017 0.000 0.972 476 E HN 0.681 nan 8.360 nan 0.000 0.385 477 R N -0.699 119.809 120.500 0.013 0.000 3.332 477 R HA -0.140 4.200 4.340 -0.000 0.000 0.263 477 R C 0.298 176.606 176.300 0.013 0.000 1.053 477 R CA 0.782 56.889 56.100 0.012 0.000 0.705 477 R CB -2.080 28.227 30.300 0.010 0.000 1.166 477 R HN 0.655 nan 8.270 nan 0.000 0.427 478 G N -0.865 107.944 108.800 0.015 0.000 3.264 478 G HA2 0.610 4.570 3.960 -0.000 0.000 0.168 478 G HA3 0.610 4.570 3.960 -0.000 0.000 0.168 478 G C 0.107 175.020 174.900 0.021 0.000 1.145 478 G CA -0.138 44.972 45.100 0.017 0.000 0.855 478 G HN 0.050 nan 8.290 nan 0.000 0.629 479 V N 0.458 120.388 119.914 0.026 0.000 3.385 479 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 479 V C 0.417 176.528 176.094 0.028 0.000 1.082 479 V CA -0.440 61.878 62.300 0.031 0.000 1.085 479 V CB 1.359 33.209 31.823 0.044 0.000 1.152 479 V HN 0.619 nan 8.190 nan 0.000 0.465 480 K N 2.231 122.647 120.400 0.027 0.000 2.206 480 K HA 0.627 4.947 4.320 -0.000 0.000 0.264 480 K C -1.183 175.425 176.600 0.014 0.000 0.967 480 K CA -0.494 55.803 56.287 0.016 0.000 0.844 480 K CB 1.099 33.605 32.500 0.010 0.000 1.099 480 K HN 0.707 nan 8.250 nan 0.000 0.441 481 I N 0.950 121.522 120.570 0.004 0.000 2.478 481 I HA 0.284 4.453 4.170 -0.000 0.000 0.287 481 I C -0.216 175.875 176.117 -0.044 0.000 1.042 481 I CA -0.954 60.336 61.300 -0.018 0.000 1.067 481 I CB 1.998 40.010 38.000 0.020 0.000 1.233 481 I HN 0.471 nan 8.210 nan 0.000 0.431 482 S N 3.463 119.110 115.700 -0.088 0.000 2.533 482 S HA 0.260 4.730 4.470 -0.000 0.000 0.282 482 S C 1.495 176.049 174.600 -0.077 0.000 1.304 482 S CA -0.105 58.047 58.200 -0.080 0.000 1.063 482 S CB 1.242 64.382 63.200 -0.101 0.000 0.881 482 S HN 1.071 nan 8.310 nan 0.000 0.493 483 G N 3.576 112.351 108.800 -0.042 0.000 2.805 483 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.227 483 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.227 483 G C 1.385 176.268 174.900 -0.028 0.000 1.143 483 G CA 1.139 46.225 45.100 -0.024 0.000 0.759 483 G HN 1.121 nan 8.290 nan 0.000 0.634 484 G N -0.290 108.481 108.800 -0.048 0.000 2.442 484 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 484 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 484 G C 1.830 176.696 174.900 -0.055 0.000 1.141 484 G CA 1.269 46.343 45.100 -0.044 0.000 0.763 484 G HN 0.570 nan 8.290 nan 0.000 0.554 485 Q N -0.557 119.151 119.800 -0.154 0.000 2.119 485 Q HA -0.011 4.328 4.340 -0.000 0.000 0.201 485 Q C 2.629 178.663 176.000 0.056 0.000 0.972 485 Q CA 0.789 56.455 55.803 -0.229 0.000 0.847 485 Q CB -0.142 28.220 28.738 -0.628 0.000 0.903 485 Q HN 0.461 nan 8.270 nan 0.000 0.433 486 R N 1.008 121.526 120.500 0.030 0.000 2.081 486 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 486 R C 2.043 178.395 176.300 0.087 0.000 1.131 486 R CA 1.663 57.805 56.100 0.069 0.000 0.960 486 R CB 0.076 30.399 30.300 0.039 0.000 0.856 486 R HN 0.339 nan 8.270 nan 0.000 0.436 487 Q N -0.374 119.468 119.800 0.070 0.000 2.079 487 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 487 Q C 2.151 178.216 176.000 0.108 0.000 0.974 487 Q CA 1.345 57.192 55.803 0.075 0.000 0.840 487 Q CB -0.071 28.698 28.738 0.051 0.000 0.898 487 Q HN 0.310 nan 8.270 nan 0.000 0.430 488 R N 0.376 120.965 120.500 0.149 0.000 2.193 488 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 488 R C 1.982 178.418 176.300 0.225 0.000 1.110 488 R CA 0.795 57.024 56.100 0.215 0.000 0.988 488 R CB -0.104 30.393 30.300 0.328 0.000 0.871 488 R HN 0.254 nan 8.270 nan 0.000 0.458 489 L N -0.544 120.807 121.223 0.212 0.000 2.418 489 L HA 0.053 4.393 4.340 -0.000 0.000 0.218 489 L C 2.349 179.287 176.870 0.113 0.000 1.125 489 L CA 0.353 55.288 54.840 0.158 0.000 0.835 489 L CB -0.228 41.928 42.059 0.161 0.000 0.953 489 L HN 0.198 nan 8.230 nan 0.000 0.454 490 A N 0.461 123.346 122.820 0.109 0.000 1.898 490 A HA -0.060 4.259 4.320 -0.000 0.000 0.214 490 A C 2.124 179.756 177.584 0.079 0.000 1.183 490 A CA 0.912 52.998 52.037 0.082 0.000 0.622 490 A CB -0.379 18.667 19.000 0.075 0.000 0.824 490 A HN 0.295 nan 8.150 nan 0.000 0.444 491 I N -0.019 120.612 120.570 0.102 0.000 2.493 491 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 491 I C 2.851 179.107 176.117 0.231 0.000 1.160 491 I CA 0.845 62.206 61.300 0.102 0.000 1.445 491 I CB -0.223 37.864 38.000 0.144 0.000 1.086 491 I HN 0.353 nan 8.210 nan 0.000 0.433 492 A N 0.848 123.810 122.820 0.236 0.000 1.855 492 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 492 A C 2.467 180.153 177.584 0.171 0.000 1.191 492 A CA 1.534 53.714 52.037 0.238 0.000 0.613 492 A CB -0.605 18.463 19.000 0.114 0.000 0.829 492 A HN 0.308 nan 8.150 nan 0.000 0.442 493 R N -0.363 120.193 120.500 0.093 0.000 2.105 493 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 493 R C 2.309 178.637 176.300 0.047 0.000 1.135 493 R CA 1.412 57.544 56.100 0.053 0.000 0.967 493 R CB -0.433 29.891 30.300 0.041 0.000 0.861 493 R HN 0.469 nan 8.270 nan 0.000 0.442 494 A N 0.725 123.564 122.820 0.030 0.000 1.849 494 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 494 A C 2.021 179.584 177.584 -0.035 0.000 1.202 494 A CA 1.662 53.667 52.037 -0.053 0.000 0.629 494 A CB -1.146 17.767 19.000 -0.145 0.000 0.834 494 A HN 0.431 nan 8.150 nan 0.000 0.447 495 F N -1.013 118.935 119.950 -0.004 0.000 2.184 495 F HA -0.226 4.300 4.527 -0.000 0.000 0.301 495 F C 2.120 177.912 175.800 -0.012 0.000 1.076 495 F CA 1.601 59.601 58.000 -0.000 0.000 1.295 495 F CB -0.158 38.852 39.000 0.016 0.000 1.026 495 F HN 0.287 nan 8.300 nan 0.000 0.494 496 L N -0.343 120.987 121.223 0.179 0.000 2.249 496 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 496 L C 2.371 179.256 176.870 0.024 0.000 1.090 496 L CA 1.109 55.993 54.840 0.073 0.000 0.802 496 L CB -0.419 41.652 42.059 0.020 0.000 0.947 496 L HN -0.092 nan 8.230 nan 0.000 0.453 497 R N 0.573 121.078 120.500 0.009 0.000 2.189 497 R HA -0.151 4.188 4.340 -0.000 0.000 0.223 497 R C 0.394 176.678 176.300 -0.027 0.000 1.092 497 R CA 0.774 56.861 56.100 -0.022 0.000 0.989 497 R CB -0.353 29.925 30.300 -0.037 0.000 0.876 497 R HN 0.550 nan 8.270 nan 0.000 0.457 498 N N 0.988 119.682 118.700 -0.011 0.000 2.650 498 N HA -0.115 4.625 4.740 -0.000 0.000 0.272 498 N C -2.518 172.964 175.510 -0.048 0.000 1.058 498 N CA -0.475 52.568 53.050 -0.012 0.000 0.765 498 N CB -0.008 38.495 38.487 0.026 0.000 0.902 498 N HN 0.180 nan 8.380 nan 0.000 0.551 499 P HA 0.105 nan 4.420 nan 0.000 0.277 499 P C 0.246 177.490 177.300 -0.093 0.000 1.240 499 P CA -0.286 62.746 63.100 -0.113 0.000 0.798 499 P CB 0.748 32.360 31.700 -0.146 0.000 0.979 500 K N 0.803 121.145 120.400 -0.096 0.000 2.211 500 K HA 0.163 4.482 4.320 -0.000 0.000 0.201 500 K C 0.523 177.087 176.600 -0.059 0.000 1.052 500 K CA 0.774 57.027 56.287 -0.057 0.000 0.973 500 K CB 0.040 32.519 32.500 -0.035 0.000 0.766 500 K HN 0.388 nan 8.250 nan 0.000 0.466 501 I N 1.306 121.812 120.570 -0.107 0.000 2.530 501 I HA 0.267 4.437 4.170 -0.000 0.000 0.297 501 I C -1.206 174.830 176.117 -0.135 0.000 1.011 501 I CA -1.234 60.011 61.300 -0.091 0.000 1.107 501 I CB 2.022 39.969 38.000 -0.088 0.000 1.285 501 I HN -0.135 nan 8.210 nan 0.000 0.436 502 L N 6.746 127.895 121.223 -0.124 0.000 2.408 502 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 502 L C -1.311 175.425 176.870 -0.223 0.000 0.986 502 L CA -0.314 54.426 54.840 -0.167 0.000 0.820 502 L CB 1.784 43.755 42.059 -0.148 0.000 1.303 502 L HN 0.525 nan 8.230 nan 0.000 0.411 503 M N 6.342 125.730 119.600 -0.353 0.000 2.259 503 M HA 0.569 5.049 4.480 -0.000 0.000 0.304 503 M C -1.244 174.650 176.300 -0.677 0.000 1.019 503 M CA -0.402 54.499 55.300 -0.665 0.000 0.922 503 M CB 2.027 33.927 32.600 -1.168 0.000 1.600 503 M HN 0.441 nan 8.290 nan 0.000 0.433 504 L N 0.778 121.705 121.223 -0.494 0.000 2.256 504 L HA 0.832 5.171 4.340 -0.000 0.000 0.261 504 L C -0.965 175.771 176.870 -0.224 0.000 1.022 504 L CA -0.885 53.734 54.840 -0.369 0.000 0.828 504 L CB 2.038 44.001 42.059 -0.159 0.000 1.374 504 L HN 0.580 nan 8.230 nan 0.000 0.436 505 D N 0.148 120.464 120.400 -0.141 0.000 2.747 505 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 505 D C -1.773 174.570 176.300 0.070 0.000 1.230 505 D CA -0.395 53.618 54.000 0.021 0.000 0.774 505 D CB 1.751 42.553 40.800 0.003 0.000 1.667 505 D HN 0.590 nan 8.370 nan 0.000 0.499 506 E N 1.803 122.108 120.200 0.174 0.000 2.187 506 E HA 0.755 5.105 4.350 -0.000 0.000 0.268 506 E C -0.537 176.072 176.600 0.016 0.000 0.896 506 E CA -1.065 55.403 56.400 0.113 0.000 0.766 506 E CB 2.341 32.120 29.700 0.130 0.000 1.142 506 E HN 0.287 nan 8.360 nan 0.000 0.408 507 A N 3.201 126.006 122.820 -0.025 0.000 2.042 507 A HA 0.322 4.642 4.320 -0.000 0.000 0.207 507 A C 1.372 178.910 177.584 -0.077 0.000 1.598 507 A CA 1.038 53.022 52.037 -0.088 0.000 0.818 507 A CB -0.736 18.247 19.000 -0.029 0.000 1.169 507 A HN 0.783 nan 8.150 nan 0.000 0.548 508 T N -0.616 113.920 114.554 -0.031 0.000 2.897 508 T HA 0.565 4.915 4.350 -0.000 0.000 0.294 508 T C 1.239 175.930 174.700 -0.014 0.000 1.004 508 T CA 0.242 62.328 62.100 -0.022 0.000 1.106 508 T CB 0.527 69.390 68.868 -0.009 0.000 0.949 508 T HN 0.950 nan 8.240 nan 0.000 0.520 509 A N 2.756 125.568 122.820 -0.013 0.000 1.852 509 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 509 A C 2.809 180.395 177.584 0.002 0.000 1.215 509 A CA 3.555 55.590 52.037 -0.003 0.000 0.641 509 A CB -1.477 17.520 19.000 -0.005 0.000 0.838 509 A HN 2.485 nan 8.150 nan 0.000 0.450 510 S N -1.773 113.927 115.700 -0.001 0.000 4.157 510 S HA -0.127 4.343 4.470 -0.000 0.000 0.538 510 S C 1.310 175.910 174.600 0.001 0.000 1.384 510 S CA 3.613 61.813 58.200 -0.001 0.000 3.765 510 S CB -2.084 61.116 63.200 0.000 0.000 1.819 510 S HN 2.190 nan 8.310 nan 0.000 0.455 511 L N 1.167 122.392 121.223 0.003 0.000 2.363 511 L HA 0.649 4.989 4.340 -0.000 0.000 0.286 511 L C 1.219 178.094 176.870 0.008 0.000 1.106 511 L CA 1.145 55.987 54.840 0.004 0.000 0.859 511 L CB -1.215 40.845 42.059 0.002 0.000 1.223 511 L HN 1.305 nan 8.230 nan 0.000 0.446 512 D N 1.615 122.019 120.400 0.006 0.000 2.338 512 D HA 0.455 5.095 4.640 -0.000 0.000 0.239 512 D C 1.493 177.798 176.300 0.007 0.000 1.095 512 D CA 1.499 55.504 54.000 0.008 0.000 0.888 512 D CB 0.043 40.844 40.800 0.002 0.000 0.899 512 D HN 2.442 nan 8.370 nan 0.000 0.525 513 S N -2.520 113.183 115.700 0.006 0.000 1.493 513 S HA 0.045 4.515 4.470 -0.000 0.000 0.248 513 S C 1.565 176.161 174.600 -0.007 0.000 0.805 513 S CA 1.826 60.026 58.200 -0.001 0.000 1.194 513 S CB -1.698 61.499 63.200 -0.004 0.000 1.385 513 S HN 1.536 nan 8.310 nan 0.000 0.507 514 E N 0.061 120.257 120.200 -0.006 0.000 2.465 514 E HA 0.728 5.078 4.350 -0.000 0.000 0.209 514 E C 2.298 178.896 176.600 -0.004 0.000 0.951 514 E CA 1.464 57.859 56.400 -0.007 0.000 0.997 514 E CB -1.162 28.532 29.700 -0.009 0.000 1.025 514 E HN 1.903 nan 8.360 nan 0.000 0.500 515 S N 0.758 116.456 115.700 -0.003 0.000 2.419 515 S HA -0.042 4.428 4.470 -0.000 0.000 0.233 515 S C 0.986 175.586 174.600 -0.001 0.000 1.016 515 S CA 0.876 59.075 58.200 -0.002 0.000 0.974 515 S CB -0.324 62.876 63.200 -0.001 0.000 0.786 515 S HN 0.591 nan 8.310 nan 0.000 0.492 516 E N 1.262 121.460 120.200 -0.003 0.000 1.631 516 E HA -0.083 4.267 4.350 -0.000 0.000 0.364 516 E C -0.043 176.556 176.600 -0.002 0.000 1.325 516 E CA 0.419 56.817 56.400 -0.004 0.000 1.348 516 E CB -0.876 28.822 29.700 -0.003 0.000 0.377 516 E HN 0.758 nan 8.360 nan 0.000 0.363 517 S N 2.123 117.819 115.700 -0.007 0.000 2.704 517 S HA 0.565 5.034 4.470 -0.000 0.000 0.296 517 S C 0.850 175.442 174.600 -0.013 0.000 1.138 517 S CA -1.088 57.110 58.200 -0.004 0.000 0.875 517 S CB 1.301 64.500 63.200 -0.002 0.000 1.151 517 S HN 0.436 nan 8.310 nan 0.000 0.500 518 M N 0.802 120.403 119.600 0.003 0.000 2.460 518 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 518 M C 1.502 177.774 176.300 -0.046 0.000 1.071 518 M CA 0.791 56.089 55.300 -0.004 0.000 1.096 518 M CB -0.684 31.965 32.600 0.081 0.000 1.408 518 M HN 0.573 nan 8.290 nan 0.000 0.463 519 V N -0.021 119.882 119.914 -0.018 0.000 2.591 519 V HA -0.176 3.943 4.120 -0.000 0.000 0.249 519 V C 2.365 178.433 176.094 -0.043 0.000 1.053 519 V CA 1.364 63.657 62.300 -0.011 0.000 1.068 519 V CB -0.634 31.192 31.823 0.005 0.000 0.689 519 V HN 0.492 nan 8.190 nan 0.000 0.462 520 Q N 0.043 119.813 119.800 -0.050 0.000 2.172 520 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 520 Q C 2.243 178.184 176.000 -0.098 0.000 0.964 520 Q CA 1.058 56.827 55.803 -0.056 0.000 0.855 520 Q CB -0.084 28.632 28.738 -0.037 0.000 0.918 520 Q HN 0.547 nan 8.270 nan 0.000 0.444 521 K N 0.201 120.506 120.400 -0.159 0.000 2.288 521 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 521 K C 1.735 178.085 176.600 -0.417 0.000 1.048 521 K CA 0.730 56.857 56.287 -0.267 0.000 0.956 521 K CB 0.126 32.438 32.500 -0.313 0.000 0.746 521 K HN 0.097 nan 8.250 nan 0.000 0.461 522 A N 0.318 122.935 122.820 -0.337 0.000 2.021 522 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 522 A C 1.822 179.389 177.584 -0.028 0.000 1.163 522 A CA 0.531 52.450 52.037 -0.197 0.000 0.676 522 A CB -0.138 18.827 19.000 -0.058 0.000 0.818 522 A HN 0.203 nan 8.150 nan 0.000 0.453 523 L N -0.531 120.653 121.223 -0.065 0.000 2.095 523 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 523 L C 1.730 178.570 176.870 -0.051 0.000 1.080 523 L CA 1.070 55.876 54.840 -0.058 0.000 0.759 523 L CB -0.471 41.558 42.059 -0.051 0.000 0.914 523 L HN 0.266 nan 8.230 nan 0.000 0.439 524 D N -0.844 119.526 120.400 -0.050 0.000 2.218 524 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 524 D C 2.279 178.589 176.300 0.015 0.000 0.976 524 D CA 1.273 55.258 54.000 -0.026 0.000 0.853 524 D CB 0.069 40.848 40.800 -0.036 0.000 0.939 524 D HN 0.126 nan 8.370 nan 0.000 0.481 525 S N -0.170 115.561 115.700 0.051 0.000 2.406 525 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 525 S C 1.729 176.469 174.600 0.234 0.000 1.030 525 S CA -0.020 58.300 58.200 0.200 0.000 0.958 525 S CB -0.049 63.336 63.200 0.308 0.000 0.811 525 S HN 0.083 nan 8.310 nan 0.000 0.489 526 L N 1.492 122.736 121.223 0.034 0.000 2.201 526 L HA 0.207 4.547 4.340 -0.000 0.000 0.212 526 L C 2.071 178.811 176.870 -0.216 0.000 1.105 526 L CA 1.644 56.249 54.840 -0.391 0.000 0.775 526 L CB -0.459 41.273 42.059 -0.545 0.000 0.913 526 L HN 0.369 nan 8.230 nan 0.000 0.440 527 M N -1.640 117.901 119.600 -0.097 0.000 2.447 527 M HA -0.103 4.376 4.480 -0.000 0.000 0.264 527 M C 1.994 178.279 176.300 -0.024 0.000 1.095 527 M CA 0.784 56.046 55.300 -0.064 0.000 1.125 527 M CB -0.216 32.359 32.600 -0.042 0.000 1.389 527 M HN 0.128 nan 8.290 nan 0.000 0.459 528 K N 0.539 120.944 120.400 0.008 0.000 2.044 528 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 528 K C 1.848 178.467 176.600 0.031 0.000 1.049 528 K CA 1.630 57.937 56.287 0.033 0.000 0.927 528 K CB -0.429 32.110 32.500 0.065 0.000 0.713 528 K HN 0.432 nan 8.250 nan 0.000 0.443 529 G N 1.400 110.219 108.800 0.032 0.000 3.141 529 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.218 529 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.218 529 G C 0.598 175.506 174.900 0.013 0.000 1.170 529 G CA -0.276 44.843 45.100 0.031 0.000 0.769 529 G HN 0.132 nan 8.290 nan 0.000 0.546 530 R N -0.920 119.578 120.500 -0.004 0.000 3.412 530 R HA 0.538 4.877 4.340 -0.000 0.000 0.216 530 R C -1.176 175.126 176.300 0.003 0.000 1.677 530 R CA -0.429 55.665 56.100 -0.010 0.000 0.931 530 R CB -0.584 29.691 30.300 -0.042 0.000 2.019 530 R HN -0.147 nan 8.270 nan 0.000 0.537 531 T N 1.941 116.496 114.554 0.001 0.000 2.912 531 T HA 0.359 4.709 4.350 -0.000 0.000 0.326 531 T C -0.926 173.783 174.700 0.016 0.000 1.080 531 T CA -0.395 61.723 62.100 0.030 0.000 1.000 531 T CB 1.119 70.021 68.868 0.055 0.000 1.008 531 T HN 0.390 nan 8.240 nan 0.000 0.473 532 T N 4.243 118.809 114.554 0.020 0.000 2.875 532 T HA 0.645 4.995 4.350 -0.000 0.000 0.284 532 T C -0.438 174.302 174.700 0.067 0.000 0.995 532 T CA -0.622 61.482 62.100 0.006 0.000 1.060 532 T CB 0.689 69.551 68.868 -0.010 0.000 0.967 532 T HN 0.221 nan 8.240 nan 0.000 0.476 533 L N 3.054 124.319 121.223 0.070 0.000 2.406 533 L HA 0.652 4.992 4.340 -0.000 0.000 0.272 533 L C -0.765 176.265 176.870 0.266 0.000 0.980 533 L CA -0.624 54.366 54.840 0.250 0.000 0.831 533 L CB 2.043 44.290 42.059 0.313 0.000 1.253 533 L HN 0.400 nan 8.230 nan 0.000 0.406 534 V N 4.010 124.125 119.914 0.335 0.000 2.709 534 V HA 0.460 4.580 4.120 -0.000 0.000 0.308 534 V C -0.119 176.122 176.094 0.244 0.000 1.062 534 V CA -0.515 61.928 62.300 0.238 0.000 0.901 534 V CB 2.519 34.405 31.823 0.104 0.000 1.003 534 V HN 0.523 nan 8.190 nan 0.000 0.425 535 I N 4.293 124.960 120.570 0.162 0.000 2.294 535 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 535 I C 0.907 176.973 176.117 -0.085 0.000 1.098 535 I CA -0.009 61.280 61.300 -0.018 0.000 1.277 535 I CB 0.972 38.933 38.000 -0.066 0.000 1.434 535 I HN 0.763 nan 8.210 nan 0.000 0.498 536 A N 6.402 129.152 122.820 -0.116 0.000 2.440 536 A HA 0.240 4.560 4.320 -0.000 0.000 0.251 536 A C 0.500 177.888 177.584 -0.326 0.000 1.089 536 A CA 0.200 52.169 52.037 -0.114 0.000 0.779 536 A CB 0.012 19.011 19.000 -0.001 0.000 1.022 536 A HN 0.804 nan 8.150 nan 0.000 0.492 537 H N 1.655 120.783 119.070 0.097 0.000 3.771 537 H HA 0.149 4.705 4.556 -0.000 0.000 0.260 537 H C -0.119 175.241 175.328 0.054 0.000 1.158 537 H CA -0.016 56.086 56.048 0.091 0.000 1.170 537 H CB 0.529 30.333 29.762 0.070 0.000 1.539 537 H HN 0.675 nan 8.280 nan 0.000 0.634 538 R N 1.627 122.207 120.500 0.132 0.000 2.229 538 R HA 0.110 4.450 4.340 -0.000 0.000 0.328 538 R C 1.031 177.351 176.300 0.032 0.000 1.009 538 R CA -0.366 55.774 56.100 0.067 0.000 0.864 538 R CB 1.871 32.199 30.300 0.046 0.000 1.085 538 R HN -0.016 nan 8.270 nan 0.000 0.453 539 L N 3.074 124.303 121.223 0.010 0.000 2.051 539 L HA -0.306 4.034 4.340 -0.000 0.000 0.214 539 L C 2.025 178.852 176.870 -0.072 0.000 1.076 539 L CA 2.416 57.239 54.840 -0.028 0.000 0.758 539 L CB -0.306 41.732 42.059 -0.035 0.000 0.890 539 L HN 0.780 nan 8.230 nan 0.000 0.433 540 S N -3.223 112.447 115.700 -0.051 0.000 2.406 540 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 540 S C 1.845 176.410 174.600 -0.058 0.000 1.020 540 S CA 1.290 59.453 58.200 -0.061 0.000 0.965 540 S CB -1.070 62.109 63.200 -0.035 0.000 0.798 540 S HN 0.518 nan 8.310 nan 0.000 0.488 541 T N 2.878 117.413 114.554 -0.031 0.000 2.833 541 T HA 0.098 4.448 4.350 -0.000 0.000 0.269 541 T C 1.649 176.332 174.700 -0.027 0.000 1.054 541 T CA 1.486 63.576 62.100 -0.016 0.000 1.135 541 T CB -0.468 68.407 68.868 0.011 0.000 0.869 541 T HN 0.469 nan 8.240 nan 0.000 0.466 542 I N 0.620 121.161 120.570 -0.050 0.000 2.277 542 I HA -0.083 4.087 4.170 -0.000 0.000 0.243 542 I C 2.421 178.446 176.117 -0.153 0.000 1.094 542 I CA 0.720 61.983 61.300 -0.063 0.000 1.393 542 I CB -0.556 37.418 38.000 -0.042 0.000 1.078 542 I HN 0.066 nan 8.210 nan 0.000 0.417 543 V N 1.243 120.999 119.914 -0.263 0.000 2.392 543 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 543 V C 1.768 177.808 176.094 -0.090 0.000 1.059 543 V CA 1.966 64.118 62.300 -0.247 0.000 1.051 543 V CB -0.751 30.941 31.823 -0.218 0.000 0.658 543 V HN 0.439 nan 8.190 nan 0.000 0.455 544 D N 0.408 120.769 120.400 -0.065 0.000 2.347 544 D HA 0.147 4.787 4.640 -0.000 0.000 0.213 544 D C 1.093 177.381 176.300 -0.021 0.000 0.985 544 D CA 0.767 54.747 54.000 -0.033 0.000 0.879 544 D CB -0.126 40.659 40.800 -0.026 0.000 0.919 544 D HN 0.470 nan 8.370 nan 0.000 0.526 545 A N 1.508 124.313 122.820 -0.024 0.000 2.524 545 A HA -0.006 4.313 4.320 -0.000 0.000 0.250 545 A C 0.664 178.236 177.584 -0.020 0.000 1.078 545 A CA -0.140 51.886 52.037 -0.017 0.000 0.761 545 A CB 0.293 19.280 19.000 -0.021 0.000 1.012 545 A HN -0.147 nan 8.150 nan 0.000 0.500 546 D N 0.692 121.083 120.400 -0.014 0.000 2.384 546 D HA 0.022 4.662 4.640 -0.000 0.000 0.222 546 D C 0.423 176.698 176.300 -0.040 0.000 0.976 546 D CA 1.542 55.533 54.000 -0.015 0.000 0.915 546 D CB 0.022 40.822 40.800 0.002 0.000 0.896 546 D HN 0.611 nan 8.370 nan 0.000 0.523 547 K N -0.203 120.151 120.400 -0.077 0.000 2.584 547 K HA 0.288 4.608 4.320 -0.000 0.000 0.260 547 K C -1.849 174.588 176.600 -0.271 0.000 0.949 547 K CA -0.471 55.708 56.287 -0.179 0.000 0.888 547 K CB 1.056 33.456 32.500 -0.166 0.000 1.330 547 K HN -0.205 nan 8.250 nan 0.000 0.432 548 I N 3.276 123.625 120.570 -0.369 0.000 2.562 548 I HA 0.400 4.570 4.170 -0.000 0.000 0.301 548 I C -1.111 174.613 176.117 -0.655 0.000 1.003 548 I CA -0.613 60.460 61.300 -0.379 0.000 1.127 548 I CB 1.381 39.272 38.000 -0.182 0.000 1.304 548 I HN 0.457 nan 8.210 nan 0.000 0.446 549 Y N 4.999 125.045 120.300 -0.422 0.000 2.363 549 Y HA 0.378 4.928 4.550 -0.000 0.000 0.325 549 Y C -0.577 175.144 175.900 -0.298 0.000 0.984 549 Y CA -0.572 57.285 58.100 -0.405 0.000 1.248 549 Y CB 1.285 39.349 38.460 -0.661 0.000 1.116 549 Y HN 0.346 nan 8.280 nan 0.000 0.470 550 F N 5.463 125.201 119.950 -0.354 0.000 2.444 550 F HA 0.452 4.979 4.527 -0.000 0.000 0.360 550 F C -0.344 175.325 175.800 -0.219 0.000 1.106 550 F CA -1.135 56.622 58.000 -0.405 0.000 1.170 550 F CB 0.219 38.836 39.000 -0.639 0.000 1.113 550 F HN 0.300 nan 8.300 nan 0.000 0.521 551 I N 6.362 126.488 120.570 -0.740 0.000 2.330 551 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 551 I C -0.460 175.259 176.117 -0.663 0.000 1.025 551 I CA -0.468 60.520 61.300 -0.519 0.000 1.197 551 I CB 1.052 38.901 38.000 -0.252 0.000 1.358 551 I HN 0.514 nan 8.210 nan 0.000 0.467 552 E N 5.854 125.769 120.200 -0.475 0.000 2.156 552 E HA 0.165 4.515 4.350 -0.000 0.000 0.279 552 E C -0.126 176.382 176.600 -0.153 0.000 0.965 552 E CA -0.865 55.347 56.400 -0.313 0.000 0.789 552 E CB 1.408 31.016 29.700 -0.153 0.000 1.098 552 E HN 0.314 nan 8.360 nan 0.000 0.397 553 K N 2.481 122.812 120.400 -0.115 0.000 4.082 553 K HA -0.319 4.001 4.320 -0.000 0.000 0.273 553 K C 0.410 176.985 176.600 -0.042 0.000 0.774 553 K CA 0.862 57.114 56.287 -0.060 0.000 0.637 553 K CB -1.527 30.956 32.500 -0.028 0.000 1.857 553 K HN 0.998 nan 8.250 nan 0.000 0.421 554 G N 0.061 108.831 108.800 -0.051 0.000 2.136 554 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 554 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 554 G C -0.240 174.651 174.900 -0.015 0.000 0.989 554 G CA 0.499 45.585 45.100 -0.023 0.000 0.682 554 G HN 0.562 nan 8.290 nan 0.000 0.522 555 Q N -1.163 118.617 119.800 -0.034 0.000 2.377 555 Q HA 0.623 4.962 4.340 -0.000 0.000 0.279 555 Q C -0.533 175.453 176.000 -0.024 0.000 1.049 555 Q CA -0.947 54.850 55.803 -0.010 0.000 0.825 555 Q CB 1.896 30.636 28.738 0.005 0.000 1.401 555 Q HN 0.267 nan 8.270 nan 0.000 0.404 556 I N 2.255 122.837 120.570 0.020 0.000 2.312 556 I HA 0.106 4.275 4.170 -0.000 0.000 0.291 556 I C 0.726 176.876 176.117 0.056 0.000 1.031 556 I CA 0.181 61.502 61.300 0.036 0.000 1.293 556 I CB 1.360 39.427 38.000 0.112 0.000 1.403 556 I HN 0.786 nan 8.210 nan 0.000 0.484 557 T N 4.493 119.083 114.554 0.060 0.000 2.755 557 T HA 0.051 4.400 4.350 -0.000 0.000 0.251 557 T C 0.936 175.679 174.700 0.071 0.000 1.044 557 T CA 0.578 62.765 62.100 0.145 0.000 1.154 557 T CB 0.002 69.047 68.868 0.295 0.000 0.866 557 T HN 0.713 nan 8.240 nan 0.000 0.416 558 G N -0.217 108.515 108.800 -0.112 0.000 2.425 558 G HA2 0.469 4.429 3.960 -0.000 0.000 0.302 558 G HA3 0.469 4.429 3.960 -0.000 0.000 0.302 558 G C 0.153 174.895 174.900 -0.263 0.000 1.159 558 G CA -0.294 44.577 45.100 -0.381 0.000 0.865 558 G HN 0.261 nan 8.290 nan 0.000 0.515 559 S N -0.299 115.229 115.700 -0.287 0.000 2.893 559 S HA 0.436 4.905 4.470 -0.000 0.000 0.258 559 S C 0.716 175.055 174.600 -0.435 0.000 1.034 559 S CA 0.351 58.328 58.200 -0.372 0.000 1.167 559 S CB -0.175 62.944 63.200 -0.135 0.000 1.137 559 S HN 1.087 nan 8.310 nan 0.000 0.650 560 G N 0.728 109.330 108.800 -0.330 0.000 3.135 560 G HA2 0.512 4.472 3.960 -0.000 0.000 0.278 560 G HA3 0.512 4.472 3.960 -0.000 0.000 0.278 560 G C -1.405 173.386 174.900 -0.182 0.000 1.302 560 G CA -0.740 44.216 45.100 -0.240 0.000 0.880 560 G HN 0.286 nan 8.290 nan 0.000 0.574 561 K N -0.544 119.802 120.400 -0.091 0.000 2.380 561 K HA 0.109 4.429 4.320 -0.000 0.000 0.267 561 K C 1.083 177.717 176.600 0.056 0.000 0.990 561 K CA -0.080 56.198 56.287 -0.016 0.000 0.946 561 K CB 0.818 33.320 32.500 0.003 0.000 0.937 561 K HN 0.634 nan 8.250 nan 0.000 0.491 562 H N 2.030 121.112 119.070 0.021 0.000 2.265 562 H HA -0.264 4.292 4.556 -0.000 0.000 0.293 562 H C 1.748 177.103 175.328 0.044 0.000 1.089 562 H CA 2.492 58.591 56.048 0.086 0.000 1.244 562 H CB -0.124 29.667 29.762 0.049 0.000 1.355 562 H HN 0.667 nan 8.280 nan 0.000 0.485 563 N N 0.310 119.069 118.700 0.098 0.000 2.058 563 N HA -0.214 4.526 4.740 -0.000 0.000 0.200 563 N C 1.843 177.334 175.510 -0.031 0.000 1.033 563 N CA 2.212 55.274 53.050 0.021 0.000 0.880 563 N CB -0.322 38.190 38.487 0.040 0.000 1.069 563 N HN 0.619 nan 8.380 nan 0.000 0.461 564 E N 0.017 120.213 120.200 -0.006 0.000 2.017 564 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 564 E C 2.250 178.858 176.600 0.014 0.000 0.997 564 E CA 0.943 57.343 56.400 0.000 0.000 0.804 564 E CB -0.325 29.379 29.700 0.006 0.000 0.757 564 E HN 0.305 nan 8.360 nan 0.000 0.448 565 L N 0.919 122.157 121.223 0.025 0.000 2.051 565 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 565 L C 2.506 179.437 176.870 0.102 0.000 1.076 565 L CA 0.947 55.844 54.840 0.095 0.000 0.758 565 L CB -0.504 41.620 42.059 0.110 0.000 0.890 565 L HN 0.100 nan 8.230 nan 0.000 0.433 566 V N -0.313 119.518 119.914 -0.139 0.000 2.407 566 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 566 V C 2.627 178.644 176.094 -0.129 0.000 1.055 566 V CA 1.786 63.911 62.300 -0.292 0.000 1.049 566 V CB -0.805 30.731 31.823 -0.478 0.000 0.662 566 V HN 0.502 nan 8.190 nan 0.000 0.455 567 A N -0.339 122.439 122.820 -0.069 0.000 1.930 567 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 567 A C 2.362 179.937 177.584 -0.015 0.000 1.176 567 A CA 2.003 54.015 52.037 -0.042 0.000 0.632 567 A CB -0.669 18.312 19.000 -0.033 0.000 0.819 567 A HN 0.491 nan 8.150 nan 0.000 0.445 568 T N -0.353 114.220 114.554 0.032 0.000 2.942 568 T HA 0.017 4.367 4.350 -0.000 0.000 0.265 568 T C 0.494 175.155 174.700 -0.065 0.000 1.062 568 T CA 0.680 62.797 62.100 0.029 0.000 1.139 568 T CB -0.236 68.705 68.868 0.122 0.000 0.883 568 T HN 0.572 nan 8.240 nan 0.000 0.468 569 H N 0.711 119.772 119.070 -0.015 0.000 2.638 569 H HA 0.204 4.760 4.556 -0.000 0.000 0.317 569 H C -1.982 173.331 175.328 -0.025 0.000 1.006 569 H CA -1.949 54.098 56.048 -0.002 0.000 1.222 569 H CB 2.122 31.900 29.762 0.027 0.000 1.419 569 H HN 0.039 nan 8.280 nan 0.000 0.489 570 P HA -0.110 nan 4.420 nan 0.000 0.217 570 P C 1.584 178.913 177.300 0.048 0.000 1.150 570 P CA 0.905 64.017 63.100 0.020 0.000 0.832 570 P CB 0.467 32.171 31.700 0.008 0.000 0.787 571 L N -2.831 118.452 121.223 0.100 0.000 2.217 571 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 571 L C 2.454 179.394 176.870 0.117 0.000 1.107 571 L CA 1.028 55.955 54.840 0.145 0.000 0.783 571 L CB -0.747 41.441 42.059 0.214 0.000 0.919 571 L HN 0.033 nan 8.230 nan 0.000 0.442 572 Y N 1.162 121.321 120.300 -0.234 0.000 2.176 572 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 572 Y C 2.497 178.234 175.900 -0.271 0.000 1.122 572 Y CA 0.827 58.511 58.100 -0.694 0.000 1.128 572 Y CB -0.599 37.366 38.460 -0.824 0.000 1.005 572 Y HN 0.036 nan 8.280 nan 0.000 0.509 573 A N 0.738 123.386 122.820 -0.287 0.000 1.908 573 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 573 A C 2.236 179.725 177.584 -0.159 0.000 1.181 573 A CA 2.177 54.012 52.037 -0.336 0.000 0.627 573 A CB -0.644 18.232 19.000 -0.207 0.000 0.818 573 A HN 0.521 nan 8.150 nan 0.000 0.445 574 K N -1.984 118.392 120.400 -0.040 0.000 2.288 574 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 574 K C 1.791 178.440 176.600 0.080 0.000 1.048 574 K CA 1.214 57.512 56.287 0.018 0.000 0.956 574 K CB -0.229 32.299 32.500 0.047 0.000 0.746 574 K HN 0.698 nan 8.250 nan 0.000 0.461 575 Y N 0.737 121.049 120.300 0.020 0.000 2.220 575 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 575 Y C 1.756 177.700 175.900 0.073 0.000 1.129 575 Y CA 0.873 59.051 58.100 0.130 0.000 1.161 575 Y CB -0.190 38.471 38.460 0.335 0.000 0.997 575 Y HN -0.271 nan 8.280 nan 0.000 0.522 576 V N 0.666 120.514 119.914 -0.111 0.000 2.490 576 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 576 V C 2.493 178.481 176.094 -0.177 0.000 1.061 576 V CA 1.916 64.092 62.300 -0.206 0.000 1.064 576 V CB -1.060 30.631 31.823 -0.219 0.000 0.670 576 V HN 0.661 nan 8.190 nan 0.000 0.461 577 S N -0.138 115.483 115.700 -0.132 0.000 2.315 577 S HA -0.119 4.351 4.470 -0.000 0.000 0.211 577 S C 1.746 176.291 174.600 -0.091 0.000 1.029 577 S CA 0.956 59.100 58.200 -0.094 0.000 0.956 577 S CB -0.490 62.672 63.200 -0.065 0.000 0.918 577 S HN 0.604 nan 8.310 nan 0.000 0.470 578 E N 1.148 121.307 120.200 -0.068 0.000 2.002 578 E HA -0.172 4.178 4.350 -0.000 0.000 0.205 578 E C 2.688 179.242 176.600 -0.077 0.000 1.020 578 E CA 1.726 58.098 56.400 -0.046 0.000 0.856 578 E CB -0.180 29.522 29.700 0.003 0.000 0.788 578 E HN 0.461 nan 8.360 nan 0.000 0.477 579 Q N 0.220 119.946 119.800 -0.124 0.000 1.994 579 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 579 Q C 2.439 178.325 176.000 -0.189 0.000 0.976 579 Q CA 0.681 56.403 55.803 -0.134 0.000 0.828 579 Q CB -0.802 27.907 28.738 -0.049 0.000 0.894 579 Q HN 0.195 nan 8.270 nan 0.000 0.432 580 L N 0.954 121.945 121.223 -0.387 0.000 1.963 580 L HA -0.250 4.090 4.340 -0.000 0.000 0.220 580 L C 2.169 178.975 176.870 -0.106 0.000 1.076 580 L CA 2.484 57.171 54.840 -0.255 0.000 0.772 580 L CB -1.162 40.690 42.059 -0.345 0.000 0.892 580 L HN 0.214 nan 8.230 nan 0.000 0.435 581 T N -1.466 113.025 114.554 -0.104 0.000 2.698 581 T HA -0.068 4.282 4.350 -0.000 0.000 0.260 581 T C 1.628 176.302 174.700 -0.043 0.000 1.044 581 T CA 1.772 63.837 62.100 -0.059 0.000 1.149 581 T CB -0.223 68.611 68.868 -0.056 0.000 0.864 581 T HN 0.201 nan 8.240 nan 0.000 0.419 582 V N 0.307 120.192 119.914 -0.048 0.000 2.906 582 V HA 0.366 4.486 4.120 -0.000 0.000 0.221 582 V C 1.934 178.011 176.094 -0.028 0.000 1.147 582 V CA 0.517 62.797 62.300 -0.033 0.000 1.235 582 V CB -1.321 30.485 31.823 -0.029 0.000 1.000 582 V HN 0.569 nan 8.190 nan 0.000 0.510 583 G N 0.000 108.783 108.800 -0.029 0.000 5.446 583 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 583 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 583 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 583 G HN 0.000 nan 8.290 nan 0.000 0.925