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 1vkx_1_B DATA FIRST_RESID 339 DATA SEQUENCE GPYLQILEQP KQRGFRFRYV CEGPSHGGLP GASSEKNKKS YPQVKICNYV DATA SEQUENCE GPAKVIVQLV TNGKNIHLHA HSLVGKHcED GVcTVTAGPK DMVVGFANLG DATA SEQUENCE ILHVTKKKVF ETLEARMTEA CIRGYNPGLL VHSDLAYLQA EGGGDRQLTD DATA SEQUENCE REKEIIRQAA VQQTKEMDLS VVRLMFTAFL PDSTGSFTRR LEPVVSDAIY DATA SEQUENCE DSKAPNASNL KIVRMDRTAG CVTGGEEIYL LCDKVQKDDI QIRFYEEEEN DATA SEQUENCE GGVWEGFGDF SPTDVHRQFA IVFKTPKYKD VNITKPASVF VQLRRKSDLE DATA SEQUENCE TSEPKPFLYY PE 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 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 339 G C 0.000 174.990 174.900 0.150 0.000 0.946 339 G CA 0.000 45.169 45.100 0.115 0.000 0.502 340 P HA 0.445 nan 4.420 nan 0.000 0.272 340 P C -1.556 175.784 177.300 0.067 0.000 1.240 340 P CA 0.367 63.465 63.100 -0.004 0.000 0.791 340 P CB 0.544 32.248 31.700 0.007 0.000 0.978 341 Y N -2.361 117.933 120.300 -0.010 0.000 2.452 341 Y HA 0.389 4.938 4.550 -0.001 0.000 0.323 341 Y C -1.783 174.094 175.900 -0.037 0.000 1.244 341 Y CA -1.208 56.875 58.100 -0.028 0.000 1.158 341 Y CB -0.249 38.197 38.460 -0.025 0.000 1.332 341 Y HN 0.137 nan 8.280 nan 0.000 0.456 342 L N 4.508 125.779 121.223 0.081 0.000 2.380 342 L HA 0.395 4.734 4.340 -0.002 0.000 0.273 342 L C 0.037 176.966 176.870 0.100 0.000 1.138 342 L CA -0.007 54.839 54.840 0.010 0.000 0.832 342 L CB 1.456 43.511 42.059 -0.007 0.000 1.124 342 L HN 0.860 nan 8.230 nan 0.000 0.454 343 Q N 3.250 123.060 119.800 0.016 0.000 2.413 343 Q HA 0.490 4.829 4.340 -0.002 0.000 0.276 343 Q C -1.149 174.804 176.000 -0.079 0.000 1.099 343 Q CA -0.805 55.025 55.803 0.046 0.000 0.814 343 Q CB 2.246 31.046 28.738 0.103 0.000 1.379 343 Q HN 0.555 nan 8.270 nan 0.000 0.436 344 I N 5.139 125.665 120.570 -0.073 0.000 2.281 344 I HA 0.038 4.207 4.170 -0.002 0.000 0.293 344 I C 1.082 177.137 176.117 -0.104 0.000 1.085 344 I CA -0.088 61.127 61.300 -0.142 0.000 1.257 344 I CB 0.719 38.680 38.000 -0.065 0.000 1.430 344 I HN 0.759 nan 8.210 nan 0.000 0.489 345 L N 4.885 126.024 121.223 -0.139 0.000 2.141 345 L HA 0.028 4.367 4.340 -0.002 0.000 0.209 345 L C 0.776 177.591 176.870 -0.093 0.000 1.094 345 L CA 1.473 56.249 54.840 -0.107 0.000 0.763 345 L CB 0.237 42.219 42.059 -0.129 0.000 0.908 345 L HN 0.649 nan 8.230 nan 0.000 0.437 346 E N -0.310 119.831 120.200 -0.098 0.000 2.313 346 E HA 0.160 4.509 4.350 -0.002 0.000 0.280 346 E C -1.007 175.594 176.600 0.002 0.000 0.898 346 E CA -0.581 55.784 56.400 -0.058 0.000 0.803 346 E CB 1.086 30.730 29.700 -0.093 0.000 1.286 346 E HN 0.065 nan 8.360 nan 0.000 0.401 347 Q N 3.633 123.449 119.800 0.026 0.000 2.382 347 Q HA 0.325 4.664 4.340 -0.002 0.000 0.229 347 Q C -2.087 173.950 176.000 0.062 0.000 1.006 347 Q CA -1.652 54.194 55.803 0.072 0.000 0.916 347 Q CB 0.856 29.620 28.738 0.042 0.000 1.235 347 Q HN 0.469 nan 8.270 nan 0.000 0.512 348 P HA 0.020 nan 4.420 nan 0.000 0.274 348 P C 0.187 177.498 177.300 0.018 0.000 1.231 348 P CA -0.103 63.017 63.100 0.034 0.000 0.790 348 P CB 0.847 32.550 31.700 0.006 0.000 0.951 349 K N 2.750 123.164 120.400 0.023 0.000 2.189 349 K HA -0.288 4.031 4.320 -0.002 0.000 0.207 349 K C 1.586 178.209 176.600 0.038 0.000 1.046 349 K CA 2.435 58.746 56.287 0.039 0.000 0.928 349 K CB -0.664 31.873 32.500 0.062 0.000 0.720 349 K HN 0.671 nan 8.250 nan 0.000 0.458 350 Q N -1.887 117.928 119.800 0.025 0.000 3.458 350 Q HA -0.327 4.012 4.340 -0.002 0.000 0.210 350 Q C -1.081 174.943 176.000 0.041 0.000 2.737 350 Q CA 2.131 57.918 55.803 -0.027 0.000 0.294 350 Q CB -0.945 27.755 28.738 -0.062 0.000 0.233 350 Q HN 0.560 nan 8.270 nan 0.000 0.500 351 R N -0.248 120.313 120.500 0.101 0.000 2.388 351 R HA 0.628 4.967 4.340 -0.002 0.000 0.314 351 R C 0.535 176.923 176.300 0.146 0.000 0.959 351 R CA -0.073 56.119 56.100 0.153 0.000 0.851 351 R CB 1.692 32.083 30.300 0.152 0.000 1.168 351 R HN 0.561 nan 8.270 nan 0.000 0.472 352 G N 2.033 110.935 108.800 0.169 0.000 2.370 352 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.174 352 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.174 352 G C -0.898 174.145 174.900 0.238 0.000 1.002 352 G CA -0.516 44.683 45.100 0.166 0.000 0.730 352 G HN 0.520 nan 8.290 nan 0.000 0.497 353 F N 3.450 123.474 119.950 0.123 0.000 2.361 353 F HA 0.707 5.233 4.527 -0.001 0.000 0.364 353 F C 0.599 176.533 175.800 0.223 0.000 1.117 353 F CA -1.780 56.314 58.000 0.156 0.000 1.071 353 F CB 0.916 40.011 39.000 0.159 0.000 1.188 353 F HN 0.131 nan 8.300 nan 0.000 0.464 354 R N 6.313 126.546 120.500 -0.445 0.000 2.351 354 R HA 0.179 4.518 4.340 -0.002 0.000 0.318 354 R C -0.883 175.159 176.300 -0.431 0.000 1.055 354 R CA -0.359 55.545 56.100 -0.327 0.000 0.968 354 R CB -0.058 30.132 30.300 -0.184 0.000 0.974 354 R HN 0.403 nan 8.270 nan 0.000 0.439 355 F N 3.300 122.985 119.950 -0.443 0.000 2.553 355 F HA 0.159 4.685 4.527 -0.001 0.000 0.356 355 F C 0.977 176.606 175.800 -0.286 0.000 1.142 355 F CA -0.033 57.749 58.000 -0.364 0.000 1.322 355 F CB 0.424 39.267 39.000 -0.261 0.000 1.126 355 F HN 0.358 nan 8.300 nan 0.000 0.599 356 R N 2.778 123.220 120.500 -0.097 0.000 2.439 356 R HA 0.231 4.570 4.340 -0.002 0.000 0.310 356 R C -1.032 175.227 176.300 -0.068 0.000 0.955 356 R CA -0.951 55.100 56.100 -0.082 0.000 0.853 356 R CB 1.189 31.429 30.300 -0.100 0.000 1.171 356 R HN 0.488 nan 8.270 nan 0.000 0.449 357 Y N 0.675 120.945 120.300 -0.050 0.000 2.652 357 Y HA -0.151 4.398 4.550 -0.002 0.000 0.344 357 Y C 1.954 177.840 175.900 -0.023 0.000 1.254 357 Y CA 0.580 58.658 58.100 -0.037 0.000 1.480 357 Y CB 0.604 39.011 38.460 -0.087 0.000 1.345 357 Y HN 0.385 nan 8.280 nan 0.000 0.617 358 V N 2.850 122.853 119.914 0.149 0.000 2.828 358 V HA -0.254 3.865 4.120 -0.002 0.000 0.260 358 V C 1.480 177.631 176.094 0.095 0.000 1.101 358 V CA 2.036 64.394 62.300 0.097 0.000 1.123 358 V CB -0.981 30.895 31.823 0.088 0.000 0.704 358 V HN 1.042 nan 8.190 nan 0.000 0.493 359 C N -1.438 117.930 119.300 0.114 0.000 2.525 359 C HA 0.406 4.865 4.460 -0.002 0.000 0.313 359 C C 1.459 176.479 174.990 0.050 0.000 1.311 359 C CA -0.078 58.978 59.018 0.064 0.000 1.725 359 C CB -1.214 26.542 27.740 0.027 0.000 1.926 359 C HN 0.633 nan 8.230 nan 0.000 0.595 360 E N 0.983 121.218 120.200 0.058 0.000 2.372 360 E HA 0.421 4.770 4.350 -0.002 0.000 0.201 360 E C 1.041 177.747 176.600 0.176 0.000 0.938 360 E CA 0.693 57.102 56.400 0.016 0.000 0.944 360 E CB 0.787 30.387 29.700 -0.168 0.000 0.937 360 E HN 0.773 nan 8.360 nan 0.000 0.495 361 G N 2.920 111.842 108.800 0.203 0.000 2.528 361 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.681 361 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.681 361 G C -3.019 172.035 174.900 0.256 0.000 1.340 361 G CA -0.933 44.319 45.100 0.254 0.000 0.855 361 G HN -0.133 nan 8.290 nan 0.000 0.649 362 P HA 0.498 nan 4.420 nan 0.000 0.286 362 P C 0.375 177.725 177.300 0.082 0.000 1.297 362 P CA 0.547 63.708 63.100 0.101 0.000 0.781 362 P CB 0.511 32.243 31.700 0.053 0.000 1.203 363 S N -1.282 114.456 115.700 0.063 0.000 3.477 363 S HA -0.178 4.291 4.470 -0.002 0.000 0.371 363 S C 0.929 175.534 174.600 0.009 0.000 0.965 363 S CA 0.610 58.828 58.200 0.030 0.000 1.239 363 S CB -2.273 60.919 63.200 -0.014 0.000 0.918 363 S HN 0.622 nan 8.310 nan 0.000 0.498 364 H N -0.188 118.922 119.070 0.066 0.000 2.582 364 H HA 0.344 4.899 4.556 -0.002 0.000 0.269 364 H C 1.382 176.774 175.328 0.107 0.000 0.962 364 H CA 1.460 57.553 56.048 0.074 0.000 1.230 364 H CB 0.839 30.642 29.762 0.068 0.000 1.445 364 H HN 0.728 nan 8.280 nan 0.000 0.528 365 G N -1.592 107.362 108.800 0.256 0.000 2.340 365 G HA2 0.398 4.357 3.960 -0.002 0.000 0.299 365 G HA3 0.398 4.357 3.960 -0.002 0.000 0.299 365 G C -1.245 173.796 174.900 0.235 0.000 1.291 365 G CA -0.103 45.162 45.100 0.275 0.000 0.841 365 G HN 0.327 nan 8.290 nan 0.000 0.500 366 G N -0.966 107.928 108.800 0.156 0.000 2.753 366 G HA2 0.625 4.584 3.960 -0.002 0.000 0.295 366 G HA3 0.625 4.584 3.960 -0.002 0.000 0.295 366 G C -0.978 173.697 174.900 -0.376 0.000 1.437 366 G CA -0.628 44.427 45.100 -0.074 0.000 1.094 366 G HN 1.266 nan 8.290 nan 0.000 0.540 367 L N 4.456 125.213 121.223 -0.776 0.000 2.737 367 L HA 0.220 4.559 4.340 -0.002 0.000 0.275 367 L C -1.556 175.118 176.870 -0.326 0.000 1.179 367 L CA -0.611 53.681 54.840 -0.913 0.000 0.970 367 L CB -0.041 41.651 42.059 -0.613 0.000 1.268 367 L HN 0.300 nan 8.230 nan 0.000 0.485 368 P HA 0.306 nan 4.420 nan 0.000 0.279 368 P C -0.120 177.188 177.300 0.014 0.000 1.252 368 P CA -0.496 62.590 63.100 -0.023 0.000 0.811 368 P CB 1.020 32.736 31.700 0.026 0.000 1.035 369 G N 0.222 109.059 108.800 0.061 0.000 2.621 369 G HA2 0.396 4.355 3.960 -0.002 0.000 0.271 369 G HA3 0.396 4.355 3.960 -0.002 0.000 0.271 369 G C -0.007 174.911 174.900 0.029 0.000 1.236 369 G CA -0.477 44.648 45.100 0.043 0.000 0.958 369 G HN 0.543 nan 8.290 nan 0.000 0.512 370 A N 0.262 123.093 122.820 0.018 0.000 3.051 370 A HA 0.539 4.858 4.320 -0.002 0.000 0.257 370 A C 0.395 177.989 177.584 0.017 0.000 1.785 370 A CA -0.023 52.026 52.037 0.020 0.000 1.420 370 A CB -0.677 18.331 19.000 0.014 0.000 1.063 370 A HN 0.488 nan 8.150 nan 0.000 0.630 371 S N -0.358 115.357 115.700 0.025 0.000 2.720 371 S HA 0.337 4.806 4.470 -0.002 0.000 0.278 371 S C 0.897 175.518 174.600 0.034 0.000 1.172 371 S CA -0.097 58.117 58.200 0.023 0.000 1.019 371 S CB 1.775 64.982 63.200 0.012 0.000 1.049 371 S HN 0.715 nan 8.310 nan 0.000 0.483 372 S N 1.196 116.915 115.700 0.031 0.000 2.460 372 S HA 0.102 4.571 4.470 -0.002 0.000 0.226 372 S C 0.438 175.055 174.600 0.029 0.000 1.057 372 S CA -0.262 57.958 58.200 0.034 0.000 0.948 372 S CB -0.416 62.804 63.200 0.033 0.000 0.822 372 S HN 0.683 nan 8.310 nan 0.000 0.512 373 E N 2.567 122.780 120.200 0.023 0.000 1.456 373 E HA -0.220 4.129 4.350 -0.002 0.000 0.167 373 E C 0.278 176.890 176.600 0.020 0.000 1.030 373 E CA 0.763 57.174 56.400 0.019 0.000 0.494 373 E CB -0.971 28.737 29.700 0.014 0.000 1.038 373 E HN 0.350 nan 8.360 nan 0.000 0.257 374 K N -0.053 120.360 120.400 0.022 0.000 1.956 374 K HA -0.285 4.034 4.320 -0.002 0.000 0.109 374 K C 0.406 177.020 176.600 0.023 0.000 1.240 374 K CA 1.712 58.012 56.287 0.022 0.000 0.472 374 K CB -1.051 31.460 32.500 0.018 0.000 0.548 374 K HN 0.423 nan 8.250 nan 0.000 0.964 375 N N 3.034 121.746 118.700 0.020 0.000 2.736 375 N HA -0.047 4.692 4.740 -0.002 0.000 0.307 375 N C -0.807 174.717 175.510 0.023 0.000 1.212 375 N CA 0.551 53.614 53.050 0.021 0.000 1.158 375 N CB -0.112 38.386 38.487 0.017 0.000 1.460 375 N HN 0.120 nan 8.380 nan 0.000 0.514 376 K N 1.497 121.914 120.400 0.028 0.000 2.545 376 K HA 0.122 4.441 4.320 -0.002 0.000 0.287 376 K C -0.506 176.120 176.600 0.044 0.000 1.074 376 K CA -0.517 55.790 56.287 0.033 0.000 1.048 376 K CB 1.163 33.679 32.500 0.027 0.000 1.384 376 K HN 0.055 nan 8.250 nan 0.000 0.440 377 K N 0.749 121.183 120.400 0.057 0.000 2.233 377 K HA 0.451 4.770 4.320 -0.002 0.000 0.239 377 K C 0.757 177.417 176.600 0.099 0.000 1.064 377 K CA -0.080 56.252 56.287 0.076 0.000 0.884 377 K CB 0.461 33.009 32.500 0.080 0.000 1.166 377 K HN 0.890 nan 8.250 nan 0.000 0.512 378 S N -1.333 114.451 115.700 0.140 0.000 2.727 378 S HA 0.737 5.206 4.470 -0.002 0.000 0.278 378 S C -1.587 173.195 174.600 0.302 0.000 1.186 378 S CA -0.918 57.368 58.200 0.144 0.000 0.836 378 S CB 1.388 64.621 63.200 0.055 0.000 1.186 378 S HN 0.661 nan 8.310 nan 0.000 0.499 379 Y N -4.033 116.271 120.300 0.007 0.000 2.643 379 Y HA 0.634 5.183 4.550 -0.002 0.000 0.347 379 Y C -3.730 172.196 175.900 0.043 0.000 1.208 379 Y CA -1.723 56.386 58.100 0.016 0.000 1.245 379 Y CB -0.206 38.264 38.460 0.017 0.000 1.369 379 Y HN 0.576 nan 8.280 nan 0.000 0.487 380 P HA 0.159 nan 4.420 nan 0.000 0.266 380 P C -1.254 176.116 177.300 0.115 0.000 1.193 380 P CA 0.439 63.634 63.100 0.160 0.000 0.770 380 P CB 0.465 32.351 31.700 0.311 0.000 0.836 381 Q N 0.307 120.095 119.800 -0.020 0.000 2.386 381 Q HA 0.599 4.938 4.340 -0.002 0.000 0.274 381 Q C -1.407 174.447 176.000 -0.244 0.000 1.011 381 Q CA -1.097 54.631 55.803 -0.125 0.000 0.867 381 Q CB 1.394 29.981 28.738 -0.252 0.000 1.409 381 Q HN 0.227 nan 8.270 nan 0.000 0.395 382 V N -1.215 118.506 119.914 -0.321 0.000 3.019 382 V HA 0.868 4.987 4.120 -0.002 0.000 0.317 382 V C -0.842 175.111 176.094 -0.235 0.000 1.094 382 V CA -0.799 61.276 62.300 -0.375 0.000 1.000 382 V CB 1.979 33.445 31.823 -0.594 0.000 1.060 382 V HN 0.948 nan 8.190 nan 0.000 0.443 383 K N 2.209 122.494 120.400 -0.191 0.000 2.553 383 K HA 0.562 4.881 4.320 -0.002 0.000 0.250 383 K C -0.923 175.584 176.600 -0.155 0.000 0.953 383 K CA -0.798 55.398 56.287 -0.153 0.000 0.800 383 K CB 2.210 34.636 32.500 -0.123 0.000 1.243 383 K HN 0.848 nan 8.250 nan 0.000 0.435 384 I N 1.614 122.090 120.570 -0.157 0.000 3.494 384 I HA 0.052 4.221 4.170 -0.002 0.000 0.266 384 I C -0.017 175.926 176.117 -0.290 0.000 1.264 384 I CA -0.435 60.749 61.300 -0.194 0.000 1.230 384 I CB 0.442 38.354 38.000 -0.146 0.000 1.420 384 I HN 0.594 nan 8.210 nan 0.000 0.675 385 C N 2.148 121.163 119.300 -0.475 0.000 3.006 385 C HA 0.245 4.704 4.460 -0.002 0.000 0.359 385 C C -0.360 174.355 174.990 -0.458 0.000 1.103 385 C CA -0.886 57.760 59.018 -0.620 0.000 1.286 385 C CB 0.948 27.875 27.740 -1.355 0.000 1.694 385 C HN 0.952 nan 8.230 nan 0.000 0.511 386 N N 1.138 119.711 118.700 -0.211 0.000 2.754 386 N HA -0.177 4.562 4.740 -0.002 0.000 0.248 386 N C -0.065 175.439 175.510 -0.010 0.000 1.093 386 N CA 1.388 54.379 53.050 -0.098 0.000 0.699 386 N CB -1.477 36.991 38.487 -0.031 0.000 1.016 386 N HN 1.073 nan 8.380 nan 0.000 0.552 387 Y N -0.494 119.717 120.300 -0.148 0.000 2.278 387 Y HA -0.052 4.497 4.550 -0.002 0.000 0.357 387 Y C 0.833 176.689 175.900 -0.073 0.000 1.230 387 Y CA 0.104 58.131 58.100 -0.121 0.000 1.461 387 Y CB -0.272 38.121 38.460 -0.111 0.000 1.262 387 Y HN 0.018 nan 8.280 nan 0.000 0.764 388 V N 1.254 121.179 119.914 0.018 0.000 3.028 388 V HA 0.365 4.484 4.120 -0.002 0.000 0.418 388 V C 1.135 176.988 176.094 -0.401 0.000 1.433 388 V CA -0.330 61.932 62.300 -0.063 0.000 1.543 388 V CB -0.335 31.474 31.823 -0.024 0.000 1.329 388 V HN 1.448 nan 8.190 nan 0.000 0.646 389 G N 2.745 110.828 108.800 -1.195 0.000 2.740 389 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.365 389 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.365 389 G C -1.389 173.223 174.900 -0.481 0.000 1.135 389 G CA 1.055 45.648 45.100 -0.845 0.000 0.948 389 G HN 0.561 nan 8.290 nan 0.000 0.629 390 P HA 0.627 nan 4.420 nan 0.000 0.296 390 P C -0.674 176.600 177.300 -0.044 0.000 1.306 390 P CA 0.652 63.701 63.100 -0.085 0.000 0.818 390 P CB 1.730 33.461 31.700 0.052 0.000 0.969 391 A N 3.150 125.842 122.820 -0.212 0.000 2.599 391 A HA 0.617 4.936 4.320 -0.002 0.000 0.294 391 A C -1.175 176.048 177.584 -0.603 0.000 1.055 391 A CA -0.796 51.009 52.037 -0.387 0.000 0.683 391 A CB 1.435 20.316 19.000 -0.198 0.000 1.278 391 A HN 0.570 nan 8.150 nan 0.000 0.412 392 K N 0.080 120.003 120.400 -0.796 0.000 2.221 392 K HA 0.798 5.117 4.320 -0.002 0.000 0.258 392 K C -0.686 175.819 176.600 -0.158 0.000 0.944 392 K CA -0.626 55.352 56.287 -0.514 0.000 0.823 392 K CB 2.041 34.161 32.500 -0.633 0.000 1.113 392 K HN 1.341 nan 8.250 nan 0.000 0.431 393 V N 1.259 121.144 119.914 -0.048 0.000 2.540 393 V HA 0.652 4.771 4.120 -0.002 0.000 0.302 393 V C -0.305 175.933 176.094 0.239 0.000 1.035 393 V CA -0.930 61.445 62.300 0.125 0.000 0.873 393 V CB 0.757 32.670 31.823 0.149 0.000 0.992 393 V HN 0.887 nan 8.190 nan 0.000 0.428 394 I N 2.810 123.534 120.570 0.257 0.000 2.562 394 I HA 0.905 5.074 4.170 -0.002 0.000 0.301 394 I C -0.505 175.702 176.117 0.150 0.000 1.003 394 I CA -1.012 60.410 61.300 0.204 0.000 1.127 394 I CB 1.992 40.064 38.000 0.121 0.000 1.304 394 I HN 0.556 nan 8.210 nan 0.000 0.446 395 V N 5.734 125.622 119.914 -0.043 0.000 2.604 395 V HA 0.644 4.763 4.120 -0.002 0.000 0.305 395 V C -0.756 175.183 176.094 -0.257 0.000 1.043 395 V CA 0.026 62.108 62.300 -0.364 0.000 0.888 395 V CB 1.856 33.014 31.823 -1.109 0.000 0.995 395 V HN 1.069 nan 8.190 nan 0.000 0.429 396 Q N 5.529 125.180 119.800 -0.248 0.000 2.511 396 Q HA 0.603 4.942 4.340 -0.002 0.000 0.289 396 Q C -1.932 173.964 176.000 -0.173 0.000 1.021 396 Q CA -1.091 54.624 55.803 -0.147 0.000 0.785 396 Q CB 2.506 31.224 28.738 -0.033 0.000 1.472 396 Q HN 0.647 nan 8.270 nan 0.000 0.411 397 L N 2.134 123.293 121.223 -0.106 0.000 2.260 397 L HA 0.525 4.864 4.340 -0.002 0.000 0.289 397 L C 0.183 177.039 176.870 -0.024 0.000 1.057 397 L CA -0.865 53.919 54.840 -0.094 0.000 0.811 397 L CB 1.039 43.064 42.059 -0.057 0.000 1.184 397 L HN 0.567 nan 8.230 nan 0.000 0.429 398 V N -0.389 119.494 119.914 -0.052 0.000 3.345 398 V HA 0.644 4.763 4.120 -0.002 0.000 0.308 398 V C 0.715 176.811 176.094 0.005 0.000 1.168 398 V CA -0.614 61.690 62.300 0.008 0.000 1.024 398 V CB 1.203 33.020 31.823 -0.011 0.000 1.211 398 V HN 0.791 nan 8.190 nan 0.000 0.461 399 T N -1.495 113.099 114.554 0.067 0.000 3.092 399 T HA 0.184 4.533 4.350 -0.002 0.000 0.374 399 T C 0.635 175.343 174.700 0.012 0.000 1.190 399 T CA 0.685 62.835 62.100 0.082 0.000 1.021 399 T CB 0.173 69.136 68.868 0.159 0.000 1.556 399 T HN 0.953 nan 8.240 nan 0.000 0.540 400 N N -1.441 117.282 118.700 0.039 0.000 2.011 400 N HA 0.146 4.885 4.740 -0.002 0.000 0.228 400 N C 1.000 176.535 175.510 0.043 0.000 1.378 400 N CA 0.071 53.138 53.050 0.028 0.000 0.852 400 N CB 0.440 38.955 38.487 0.047 0.000 1.111 400 N HN 0.723 nan 8.380 nan 0.000 0.497 401 G N 1.330 110.163 108.800 0.055 0.000 2.441 401 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.258 401 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.258 401 G C 0.800 175.716 174.900 0.027 0.000 1.487 401 G CA -0.049 45.081 45.100 0.050 0.000 1.058 401 G HN 0.145 nan 8.290 nan 0.000 0.552 402 K N -0.018 120.396 120.400 0.023 0.000 2.009 402 K HA -0.108 4.211 4.320 -0.002 0.000 0.210 402 K C 0.950 177.536 176.600 -0.024 0.000 1.049 402 K CA 1.576 57.866 56.287 0.004 0.000 0.929 402 K CB -0.308 32.197 32.500 0.008 0.000 0.714 402 K HN 0.695 nan 8.250 nan 0.000 0.440 403 N N 0.005 118.674 118.700 -0.052 0.000 2.335 403 N HA 0.244 4.983 4.740 -0.002 0.000 0.304 403 N C -0.313 175.082 175.510 -0.192 0.000 1.135 403 N CA -0.834 52.134 53.050 -0.137 0.000 0.817 403 N CB 1.430 39.792 38.487 -0.208 0.000 1.294 403 N HN 0.018 nan 8.380 nan 0.000 0.497 404 I N -0.791 119.668 120.570 -0.186 0.000 2.389 404 I HA 0.230 4.399 4.170 -0.002 0.000 0.295 404 I C -0.684 175.339 176.117 -0.156 0.000 1.117 404 I CA -0.176 61.047 61.300 -0.128 0.000 1.317 404 I CB -0.687 37.270 38.000 -0.071 0.000 1.431 404 I HN 0.504 nan 8.210 nan 0.000 0.521 405 H N 4.670 123.747 119.070 0.013 0.000 2.630 405 H HA 0.554 5.109 4.556 -0.002 0.000 0.343 405 H C -0.429 174.910 175.328 0.019 0.000 1.232 405 H CA -1.041 55.016 56.048 0.014 0.000 1.294 405 H CB 2.243 32.014 29.762 0.015 0.000 1.746 405 H HN 0.519 nan 8.280 nan 0.000 0.593 406 L N 2.229 123.560 121.223 0.181 0.000 2.325 406 L HA 0.088 4.427 4.340 -0.002 0.000 0.284 406 L C -0.330 176.579 176.870 0.065 0.000 1.089 406 L CA -0.026 54.866 54.840 0.086 0.000 0.836 406 L CB -0.096 41.987 42.059 0.039 0.000 1.184 406 L HN 0.562 nan 8.230 nan 0.000 0.444 407 H N 2.541 121.592 119.070 -0.032 0.000 2.525 407 H HA 0.234 4.789 4.556 -0.002 0.000 0.339 407 H C 0.829 176.105 175.328 -0.087 0.000 1.109 407 H CA 0.356 56.356 56.048 -0.080 0.000 1.352 407 H CB 1.814 31.516 29.762 -0.100 0.000 1.461 407 H HN 0.737 nan 8.280 nan 0.000 0.533 408 A N 4.138 126.647 122.820 -0.518 0.000 1.883 408 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 408 A C 0.606 178.179 177.584 -0.018 0.000 1.186 408 A CA 1.045 52.927 52.037 -0.259 0.000 0.624 408 A CB -0.799 18.028 19.000 -0.288 0.000 0.822 408 A HN 0.809 nan 8.150 nan 0.000 0.444 409 H N 0.361 119.443 119.070 0.020 0.000 2.998 409 H HA 0.298 4.853 4.556 -0.002 0.000 0.353 409 H C 0.141 175.483 175.328 0.024 0.000 1.099 409 H CA 0.209 56.293 56.048 0.059 0.000 1.393 409 H CB 0.178 29.995 29.762 0.093 0.000 1.343 409 H HN 0.313 nan 8.280 nan 0.000 0.609 410 S N 1.584 117.343 115.700 0.100 0.000 2.566 410 S HA 0.433 4.902 4.470 -0.002 0.000 0.298 410 S C 0.217 174.802 174.600 -0.025 0.000 1.083 410 S CA -0.951 57.267 58.200 0.030 0.000 0.978 410 S CB 1.818 65.033 63.200 0.025 0.000 1.073 410 S HN 0.342 nan 8.310 nan 0.000 0.491 411 L N 2.643 123.839 121.223 -0.045 0.000 2.305 411 L HA 0.542 4.881 4.340 -0.002 0.000 0.281 411 L C -0.687 176.161 176.870 -0.036 0.000 1.085 411 L CA -0.537 54.259 54.840 -0.074 0.000 0.813 411 L CB 1.027 43.017 42.059 -0.115 0.000 1.157 411 L HN 0.541 nan 8.230 nan 0.000 0.436 412 V N 0.790 120.687 119.914 -0.028 0.000 2.577 412 V HA 1.046 5.165 4.120 -0.002 0.000 0.303 412 V C -0.187 175.910 176.094 0.004 0.000 1.042 412 V CA -0.164 62.135 62.300 -0.002 0.000 0.872 412 V CB 1.144 32.971 31.823 0.007 0.000 0.998 412 V HN 0.874 nan 8.190 nan 0.000 0.423 413 G N 2.840 111.645 108.800 0.009 0.000 2.494 413 G HA2 0.357 4.316 3.960 -0.002 0.000 0.308 413 G HA3 0.357 4.316 3.960 -0.002 0.000 0.308 413 G C -0.205 174.684 174.900 -0.019 0.000 1.263 413 G CA -0.063 45.036 45.100 -0.001 0.000 0.840 413 G HN 0.887 nan 8.290 nan 0.000 0.479 414 K N -0.708 119.650 120.400 -0.070 0.000 1.980 414 K HA -0.176 4.143 4.320 -0.002 0.000 0.229 414 K C 1.719 178.249 176.600 -0.117 0.000 1.026 414 K CA 1.847 58.034 56.287 -0.167 0.000 1.055 414 K CB -0.493 31.797 32.500 -0.349 0.000 0.741 414 K HN 0.486 nan 8.250 nan 0.000 0.448 415 H N -0.250 118.843 119.070 0.038 0.000 2.568 415 H HA -0.008 4.547 4.556 -0.001 0.000 0.281 415 H C 0.493 175.854 175.328 0.056 0.000 1.028 415 H CA 0.283 56.359 56.048 0.047 0.000 1.199 415 H CB -1.063 28.733 29.762 0.057 0.000 1.352 415 H HN 0.169 nan 8.280 nan 0.000 0.605 416 c N 0.897 119.574 118.600 0.129 0.000 2.459 416 c HA 0.466 5.035 4.570 -0.002 0.000 0.374 416 c C 0.697 174.826 174.090 0.066 0.000 1.241 416 c CA -0.496 55.887 56.329 0.089 0.000 2.352 416 c CB 0.904 43.443 42.510 0.049 0.000 2.490 416 c HN 0.479 nan 8.230 nan 0.000 0.583 417 E N 0.423 120.656 120.200 0.055 0.000 2.481 417 E HA 0.181 4.530 4.350 -0.002 0.000 0.301 417 E C -1.192 175.432 176.600 0.040 0.000 0.948 417 E CA -0.359 56.068 56.400 0.045 0.000 0.804 417 E CB 1.068 30.798 29.700 0.051 0.000 1.265 417 E HN 0.714 nan 8.360 nan 0.000 0.406 418 D N 1.874 122.293 120.400 0.032 0.000 2.835 418 D HA -0.144 4.495 4.640 -0.002 0.000 0.230 418 D C 0.342 176.657 176.300 0.025 0.000 1.130 418 D CA 1.793 55.810 54.000 0.028 0.000 0.738 418 D CB -0.985 39.833 40.800 0.030 0.000 1.090 418 D HN 0.994 nan 8.370 nan 0.000 0.433 419 G N -0.831 107.980 108.800 0.018 0.000 2.372 419 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.297 419 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.297 419 G C 0.040 174.941 174.900 0.002 0.000 1.005 419 G CA 0.636 45.739 45.100 0.005 0.000 1.173 419 G HN 0.947 nan 8.290 nan 0.000 0.511 420 V N -0.001 119.918 119.914 0.008 0.000 3.225 420 V HA 0.668 4.787 4.120 -0.002 0.000 0.293 420 V C -0.837 175.274 176.094 0.030 0.000 1.405 420 V CA -0.280 62.030 62.300 0.017 0.000 1.038 420 V CB 2.362 34.224 31.823 0.065 0.000 1.123 420 V HN 0.968 nan 8.190 nan 0.000 0.447 421 c N 2.565 121.188 118.600 0.040 0.000 2.620 421 c HA 0.500 5.069 4.570 -0.002 0.000 0.356 421 c C 0.138 174.357 174.090 0.215 0.000 1.082 421 c CA -0.762 55.647 56.329 0.133 0.000 1.293 421 c CB 0.802 43.401 42.510 0.148 0.000 1.836 421 c HN 0.859 nan 8.230 nan 0.000 0.453 422 T N 2.454 117.099 114.554 0.153 0.000 3.162 422 T HA 0.271 4.620 4.350 -0.002 0.000 0.316 422 T C 0.158 174.875 174.700 0.029 0.000 1.182 422 T CA 0.168 62.321 62.100 0.087 0.000 1.015 422 T CB 0.343 69.213 68.868 0.003 0.000 1.089 422 T HN 0.603 nan 8.240 nan 0.000 0.646 423 V N 4.583 124.552 119.914 0.092 0.000 2.567 423 V HA 0.678 4.797 4.120 -0.002 0.000 0.289 423 V C 0.377 176.375 176.094 -0.159 0.000 1.049 423 V CA -0.462 61.780 62.300 -0.096 0.000 0.969 423 V CB 1.636 33.322 31.823 -0.229 0.000 0.995 423 V HN 0.925 nan 8.190 nan 0.000 0.471 424 T N 4.002 118.426 114.554 -0.217 0.000 2.779 424 T HA 0.750 5.099 4.350 -0.002 0.000 0.280 424 T C -0.305 174.267 174.700 -0.214 0.000 0.987 424 T CA -0.129 61.832 62.100 -0.233 0.000 0.966 424 T CB 1.482 70.212 68.868 -0.230 0.000 0.933 424 T HN 1.239 nan 8.240 nan 0.000 0.442 425 A N 2.652 125.335 122.820 -0.229 0.000 2.937 425 A HA 0.700 5.019 4.320 -0.002 0.000 0.338 425 A C 0.818 178.270 177.584 -0.219 0.000 1.273 425 A CA -0.696 51.219 52.037 -0.204 0.000 0.937 425 A CB -0.395 18.486 19.000 -0.199 0.000 1.133 425 A HN 1.237 nan 8.150 nan 0.000 0.491 426 G N 2.152 110.843 108.800 -0.181 0.000 4.757 426 G HA2 0.546 4.505 3.960 -0.002 0.000 0.303 426 G HA3 0.546 4.505 3.960 -0.002 0.000 0.303 426 G C -2.146 172.690 174.900 -0.107 0.000 1.318 426 G CA -0.904 44.108 45.100 -0.147 0.000 1.020 426 G HN 0.517 nan 8.290 nan 0.000 0.589 427 P HA 0.334 nan 4.420 nan 0.000 0.275 427 P C 0.340 177.570 177.300 -0.117 0.000 1.208 427 P CA 0.060 63.103 63.100 -0.094 0.000 0.722 427 P CB 1.338 32.998 31.700 -0.067 0.000 1.891 428 K N -0.777 119.589 120.400 -0.056 0.000 2.374 428 K HA 0.162 4.481 4.320 -0.002 0.000 0.202 428 K C -0.565 176.057 176.600 0.036 0.000 1.040 428 K CA 0.123 56.424 56.287 0.022 0.000 1.085 428 K CB 0.306 32.835 32.500 0.049 0.000 0.873 428 K HN 0.076 nan 8.250 nan 0.000 0.539 429 D N 1.043 121.417 120.400 -0.043 0.000 2.462 429 D HA 0.119 4.758 4.640 -0.002 0.000 0.245 429 D C 0.941 177.186 176.300 -0.091 0.000 1.122 429 D CA -0.385 53.592 54.000 -0.038 0.000 0.864 429 D CB 1.239 42.017 40.800 -0.038 0.000 1.098 429 D HN -0.092 nan 8.370 nan 0.000 0.541 430 M N 1.877 121.432 119.600 -0.076 0.000 2.254 430 M HA 0.063 4.542 4.480 -0.002 0.000 0.265 430 M C 0.765 176.991 176.300 -0.123 0.000 1.066 430 M CA 0.418 55.646 55.300 -0.120 0.000 1.123 430 M CB -0.617 31.936 32.600 -0.079 0.000 1.388 430 M HN 0.173 nan 8.290 nan 0.000 0.425 431 V N 1.658 121.510 119.914 -0.102 0.000 2.584 431 V HA -0.021 4.098 4.120 -0.002 0.000 0.303 431 V C 0.160 176.170 176.094 -0.139 0.000 1.035 431 V CA 0.072 62.299 62.300 -0.121 0.000 1.172 431 V CB 0.520 32.282 31.823 -0.101 0.000 0.896 431 V HN 0.162 nan 8.190 nan 0.000 0.486 432 V N 6.429 126.236 119.914 -0.179 0.000 2.439 432 V HA 0.707 4.826 4.120 -0.002 0.000 0.277 432 V C 0.477 176.398 176.094 -0.288 0.000 1.008 432 V CA 0.097 62.262 62.300 -0.226 0.000 0.846 432 V CB 1.306 32.970 31.823 -0.264 0.000 1.031 432 V HN 0.945 nan 8.190 nan 0.000 0.441 433 G N 4.490 113.199 108.800 -0.151 0.000 2.539 433 G HA2 0.465 4.424 3.960 -0.002 0.000 0.258 433 G HA3 0.465 4.424 3.960 -0.002 0.000 0.258 433 G C -0.861 174.003 174.900 -0.060 0.000 1.202 433 G CA -0.227 44.887 45.100 0.025 0.000 0.851 433 G HN 0.588 nan 8.290 nan 0.000 0.556 434 F N 1.329 121.504 119.950 0.375 0.000 2.366 434 F HA 0.526 5.053 4.527 -0.001 0.000 0.357 434 F C 0.841 176.749 175.800 0.179 0.000 1.107 434 F CA -0.679 57.466 58.000 0.242 0.000 1.208 434 F CB 1.020 40.160 39.000 0.234 0.000 1.464 434 F HN 0.594 nan 8.300 nan 0.000 0.501 435 A N 1.695 124.537 122.820 0.036 0.000 2.286 435 A HA 0.434 4.753 4.320 -0.002 0.000 0.286 435 A C 0.687 178.194 177.584 -0.128 0.000 1.097 435 A CA -0.525 51.327 52.037 -0.309 0.000 0.821 435 A CB 0.193 18.625 19.000 -0.947 0.000 1.076 435 A HN 0.662 nan 8.150 nan 0.000 0.490 436 N N -0.585 118.034 118.700 -0.136 0.000 2.667 436 N HA -0.133 4.606 4.740 -0.002 0.000 0.263 436 N C -0.845 174.640 175.510 -0.042 0.000 1.038 436 N CA 0.848 53.847 53.050 -0.085 0.000 0.749 436 N CB -1.026 37.404 38.487 -0.096 0.000 0.892 436 N HN 0.604 nan 8.380 nan 0.000 0.546 437 L N -0.447 120.748 121.223 -0.048 0.000 2.334 437 L HA 0.822 5.161 4.340 -0.002 0.000 0.270 437 L C 1.134 177.956 176.870 -0.080 0.000 1.018 437 L CA -0.687 54.125 54.840 -0.046 0.000 0.811 437 L CB 1.982 44.010 42.059 -0.051 0.000 1.271 437 L HN 0.315 nan 8.230 nan 0.000 0.443 438 G N 1.197 109.977 108.800 -0.033 0.000 2.704 438 G HA2 0.626 4.585 3.960 -0.002 0.000 0.293 438 G HA3 0.626 4.585 3.960 -0.002 0.000 0.293 438 G C -1.561 173.340 174.900 0.001 0.000 1.421 438 G CA -0.479 44.661 45.100 0.067 0.000 0.870 438 G HN 0.384 nan 8.290 nan 0.000 0.492 439 I N 1.298 121.876 120.570 0.013 0.000 2.330 439 I HA 0.242 4.411 4.170 -0.002 0.000 0.286 439 I C -0.279 175.662 176.117 -0.294 0.000 1.025 439 I CA -0.621 60.501 61.300 -0.297 0.000 1.197 439 I CB 1.564 39.041 38.000 -0.871 0.000 1.358 439 I HN 0.203 nan 8.210 nan 0.000 0.467 440 L N 7.062 128.169 121.223 -0.192 0.000 2.410 440 L HA 0.142 4.481 4.340 -0.002 0.000 0.273 440 L C 0.071 176.763 176.870 -0.298 0.000 1.144 440 L CA 0.352 55.105 54.840 -0.145 0.000 0.863 440 L CB -0.003 42.026 42.059 -0.050 0.000 1.140 440 L HN 0.500 nan 8.230 nan 0.000 0.463 441 H N 3.620 122.403 119.070 -0.479 0.000 2.705 441 H HA 0.359 4.914 4.556 -0.002 0.000 0.291 441 H C -0.536 174.529 175.328 -0.439 0.000 1.085 441 H CA -0.754 54.834 56.048 -0.768 0.000 1.357 441 H CB 1.182 30.340 29.762 -1.007 0.000 1.419 441 H HN 0.515 nan 8.280 nan 0.000 0.462 442 V N 5.718 125.714 119.914 0.137 0.000 2.686 442 V HA 0.076 4.195 4.120 -0.002 0.000 0.295 442 V C 0.399 176.713 176.094 0.366 0.000 1.055 442 V CA 0.017 62.478 62.300 0.268 0.000 1.050 442 V CB 1.238 33.224 31.823 0.272 0.000 0.984 442 V HN 1.020 nan 8.190 nan 0.000 0.482 443 T N 3.104 117.818 114.554 0.267 0.000 2.851 443 T HA 0.214 4.563 4.350 -0.002 0.000 0.298 443 T C 1.002 175.821 174.700 0.198 0.000 0.977 443 T CA -0.217 62.038 62.100 0.257 0.000 1.126 443 T CB 0.847 69.831 68.868 0.193 0.000 0.916 443 T HN 0.741 nan 8.240 nan 0.000 0.529 444 K N 1.729 122.244 120.400 0.192 0.000 2.077 444 K HA -0.187 4.132 4.320 -0.002 0.000 0.213 444 K C 2.181 178.841 176.600 0.100 0.000 1.051 444 K CA 1.727 58.096 56.287 0.136 0.000 0.929 444 K CB -0.060 32.507 32.500 0.112 0.000 0.715 444 K HN 0.542 nan 8.250 nan 0.000 0.451 445 K N 0.679 121.133 120.400 0.090 0.000 2.228 445 K HA -0.180 4.139 4.320 -0.002 0.000 0.205 445 K C 0.950 177.592 176.600 0.071 0.000 1.045 445 K CA 1.565 57.891 56.287 0.064 0.000 0.931 445 K CB -0.109 32.423 32.500 0.053 0.000 0.727 445 K HN 0.313 nan 8.250 nan 0.000 0.458 446 K N 0.406 120.864 120.400 0.096 0.000 2.478 446 K HA 0.171 4.490 4.320 -0.002 0.000 0.205 446 K C 1.394 178.060 176.600 0.111 0.000 1.033 446 K CA -0.147 56.200 56.287 0.101 0.000 1.091 446 K CB 0.740 33.298 32.500 0.097 0.000 0.844 446 K HN -0.205 nan 8.250 nan 0.000 0.507 447 V N 0.968 120.945 119.914 0.104 0.000 2.237 447 V HA -0.281 3.838 4.120 -0.002 0.000 0.245 447 V C 1.932 178.085 176.094 0.098 0.000 1.046 447 V CA 1.902 64.243 62.300 0.070 0.000 1.007 447 V CB -0.526 31.315 31.823 0.031 0.000 0.638 447 V HN 0.354 nan 8.190 nan 0.000 0.445 448 F N 1.244 121.178 119.950 -0.027 0.000 2.115 448 F HA -0.277 4.249 4.527 -0.001 0.000 0.300 448 F C 2.504 178.290 175.800 -0.024 0.000 1.092 448 F CA 2.474 60.455 58.000 -0.031 0.000 1.245 448 F CB -0.370 38.616 39.000 -0.024 0.000 0.995 448 F HN 0.293 nan 8.300 nan 0.000 0.481 449 E N -0.555 119.863 120.200 0.364 0.000 2.038 449 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 449 E C 2.038 178.660 176.600 0.036 0.000 1.000 449 E CA 2.153 58.684 56.400 0.219 0.000 0.803 449 E CB -0.330 29.482 29.700 0.188 0.000 0.750 449 E HN 0.460 nan 8.360 nan 0.000 0.448 450 T N 1.687 116.258 114.554 0.030 0.000 2.821 450 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 450 T C 1.772 176.436 174.700 -0.060 0.000 1.046 450 T CA 0.969 63.067 62.100 -0.003 0.000 1.139 450 T CB -0.259 68.617 68.868 0.014 0.000 0.871 450 T HN 0.086 nan 8.240 nan 0.000 0.454 451 L N 1.595 122.756 121.223 -0.103 0.000 1.955 451 L HA -0.062 4.277 4.340 -0.002 0.000 0.213 451 L C 2.529 179.276 176.870 -0.205 0.000 1.072 451 L CA 2.003 56.745 54.840 -0.162 0.000 0.755 451 L CB -0.913 41.026 42.059 -0.199 0.000 0.888 451 L HN 0.273 nan 8.230 nan 0.000 0.432 452 E N -0.775 119.219 120.200 -0.344 0.000 2.130 452 E HA -0.268 4.081 4.350 -0.002 0.000 0.196 452 E C 1.844 178.341 176.600 -0.171 0.000 0.998 452 E CA 1.301 57.492 56.400 -0.348 0.000 0.806 452 E CB -0.213 29.154 29.700 -0.555 0.000 0.738 452 E HN 0.600 nan 8.360 nan 0.000 0.459 453 A N 0.403 123.152 122.820 -0.118 0.000 2.209 453 A HA -0.044 4.275 4.320 -0.002 0.000 0.212 453 A C 1.905 179.460 177.584 -0.049 0.000 1.158 453 A CA 0.517 52.519 52.037 -0.058 0.000 0.742 453 A CB -0.093 18.892 19.000 -0.025 0.000 0.790 453 A HN 0.134 nan 8.150 nan 0.000 0.472 454 R N -1.357 119.105 120.500 -0.064 0.000 2.102 454 R HA 0.207 4.546 4.340 -0.002 0.000 0.208 454 R C 2.060 178.331 176.300 -0.048 0.000 1.131 454 R CA 0.898 56.971 56.100 -0.045 0.000 1.054 454 R CB -0.490 29.788 30.300 -0.037 0.000 0.954 454 R HN 0.523 nan 8.270 nan 0.000 0.465 455 M N 0.571 120.135 119.600 -0.060 0.000 2.082 455 M HA -0.166 4.313 4.480 -0.002 0.000 0.258 455 M C 2.154 178.432 176.300 -0.038 0.000 1.069 455 M CA 2.080 57.355 55.300 -0.042 0.000 1.102 455 M CB -0.841 31.730 32.600 -0.048 0.000 1.336 455 M HN 0.072 nan 8.290 nan 0.000 0.404 456 T N 0.351 114.877 114.554 -0.047 0.000 2.684 456 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 456 T C 0.949 175.625 174.700 -0.041 0.000 1.036 456 T CA 1.286 63.365 62.100 -0.035 0.000 1.148 456 T CB -0.406 68.438 68.868 -0.040 0.000 0.863 456 T HN 0.489 nan 8.240 nan 0.000 0.436 457 E N 0.664 120.837 120.200 -0.046 0.000 2.545 457 E HA 0.425 4.774 4.350 -0.002 0.000 0.271 457 E C 0.826 177.370 176.600 -0.092 0.000 1.508 457 E CA -0.119 56.249 56.400 -0.053 0.000 1.774 457 E CB 0.022 29.703 29.700 -0.032 0.000 1.460 457 E HN 0.470 nan 8.360 nan 0.000 0.449 458 A N -0.874 121.880 122.820 -0.110 0.000 2.004 458 A HA 0.037 4.356 4.320 -0.002 0.000 0.175 458 A C 1.553 179.049 177.584 -0.146 0.000 1.902 458 A CA -0.296 51.636 52.037 -0.174 0.000 1.457 458 A CB -0.274 18.654 19.000 -0.120 0.000 1.593 458 A HN 0.423 nan 8.150 nan 0.000 0.363 459 C N 0.981 120.235 119.300 -0.076 0.000 2.456 459 C HA 0.092 4.551 4.460 -0.002 0.000 0.279 459 C C 2.047 177.008 174.990 -0.047 0.000 1.427 459 C CA 1.150 60.139 59.018 -0.047 0.000 1.778 459 C CB -1.346 26.397 27.740 0.005 0.000 1.842 459 C HN 0.668 nan 8.230 nan 0.000 0.531 460 I N -1.954 118.576 120.570 -0.067 0.000 3.861 460 I HA 0.193 4.362 4.170 -0.002 0.000 0.329 460 I C 1.843 177.905 176.117 -0.092 0.000 1.321 460 I CA 0.498 61.765 61.300 -0.054 0.000 1.126 460 I CB -0.311 37.666 38.000 -0.038 0.000 1.018 460 I HN 0.102 nan 8.210 nan 0.000 0.407 461 R N 1.161 121.561 120.500 -0.167 0.000 2.215 461 R HA 0.382 4.721 4.340 -0.002 0.000 0.190 461 R C 1.724 177.952 176.300 -0.121 0.000 0.968 461 R CA 1.075 57.013 56.100 -0.271 0.000 1.122 461 R CB -0.502 29.312 30.300 -0.810 0.000 1.151 461 R HN 0.465 nan 8.270 nan 0.000 0.582 462 G N 1.532 110.276 108.800 -0.093 0.000 2.550 462 G HA2 -0.448 3.511 3.960 -0.002 0.000 0.233 462 G HA3 -0.448 3.511 3.960 -0.002 0.000 0.233 462 G C 0.987 175.945 174.900 0.097 0.000 1.170 462 G CA 0.765 45.872 45.100 0.013 0.000 0.693 462 G HN 0.454 nan 8.290 nan 0.000 0.512 463 Y N 1.405 121.781 120.300 0.127 0.000 2.483 463 Y HA 0.335 4.885 4.550 -0.001 0.000 0.291 463 Y C 0.890 176.900 175.900 0.184 0.000 1.143 463 Y CA 0.779 59.027 58.100 0.247 0.000 1.289 463 Y CB -0.100 38.606 38.460 0.410 0.000 0.983 463 Y HN 0.235 nan 8.280 nan 0.000 0.556 464 N N 3.011 121.668 118.700 -0.072 0.000 2.844 464 N HA 0.238 4.977 4.740 -0.002 0.000 0.268 464 N C -2.998 172.478 175.510 -0.055 0.000 1.574 464 N CA -1.747 51.262 53.050 -0.069 0.000 0.838 464 N CB 1.043 39.387 38.487 -0.239 0.000 1.177 464 N HN 0.203 nan 8.380 nan 0.000 0.495 465 P HA 0.016 nan 4.420 nan 0.000 0.269 465 P C 1.057 178.339 177.300 -0.030 0.000 1.217 465 P CA 0.024 63.122 63.100 -0.004 0.000 0.783 465 P CB 1.097 32.808 31.700 0.019 0.000 0.898 466 G N 1.200 109.962 108.800 -0.063 0.000 2.564 466 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.216 466 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.216 466 G C 1.262 176.114 174.900 -0.079 0.000 1.124 466 G CA 0.167 45.180 45.100 -0.145 0.000 0.764 466 G HN 0.327 nan 8.290 nan 0.000 0.550 467 L N -0.032 121.173 121.223 -0.029 0.000 2.129 467 L HA -0.091 4.248 4.340 -0.002 0.000 0.212 467 L C 2.728 179.609 176.870 0.019 0.000 1.087 467 L CA 1.327 56.163 54.840 -0.006 0.000 0.757 467 L CB -0.431 41.627 42.059 -0.002 0.000 0.896 467 L HN 0.282 nan 8.230 nan 0.000 0.434 468 L N -3.192 118.055 121.223 0.041 0.000 2.357 468 L HA 0.060 4.399 4.340 -0.002 0.000 0.211 468 L C 1.664 178.648 176.870 0.190 0.000 1.075 468 L CA -0.116 54.795 54.840 0.119 0.000 0.830 468 L CB -0.274 41.835 42.059 0.084 0.000 0.996 468 L HN -0.008 nan 8.230 nan 0.000 0.467 469 V N -0.596 119.372 119.914 0.090 0.000 2.865 469 V HA -0.068 4.051 4.120 -0.002 0.000 0.163 469 V C 0.522 176.701 176.094 0.142 0.000 1.150 469 V CA -0.046 62.312 62.300 0.097 0.000 1.413 469 V CB -0.374 31.521 31.823 0.120 0.000 1.014 469 V HN 0.460 nan 8.190 nan 0.000 0.453 470 H N -1.160 117.917 119.070 0.013 0.000 2.705 470 H HA 0.425 4.980 4.556 -0.002 0.000 0.291 470 H C 0.523 175.872 175.328 0.034 0.000 1.085 470 H CA 0.030 56.090 56.048 0.019 0.000 1.357 470 H CB 0.899 30.660 29.762 -0.002 0.000 1.419 470 H HN 0.167 nan 8.280 nan 0.000 0.462 471 S N 1.897 117.617 115.700 0.033 0.000 2.595 471 S HA -0.172 4.297 4.470 -0.002 0.000 0.235 471 S C 1.683 176.261 174.600 -0.037 0.000 0.974 471 S CA 0.901 59.083 58.200 -0.030 0.000 0.942 471 S CB -0.248 62.962 63.200 0.016 0.000 0.766 471 S HN 0.860 nan 8.310 nan 0.000 0.536 472 D N 1.222 121.636 120.400 0.022 0.000 2.264 472 D HA -0.079 4.560 4.640 -0.002 0.000 0.208 472 D C 1.605 177.893 176.300 -0.019 0.000 0.966 472 D CA 0.581 54.636 54.000 0.093 0.000 0.864 472 D CB -0.058 40.906 40.800 0.274 0.000 0.933 472 D HN 0.317 nan 8.370 nan 0.000 0.499 473 L N 1.125 122.101 121.223 -0.410 0.000 2.610 473 L HA 0.157 4.496 4.340 -0.002 0.000 0.232 473 L C 0.537 177.302 176.870 -0.175 0.000 1.149 473 L CA 0.271 54.785 54.840 -0.544 0.000 0.872 473 L CB -1.138 40.192 42.059 -1.216 0.000 0.992 473 L HN -0.083 nan 8.230 nan 0.000 0.447 474 A N 0.448 123.220 122.820 -0.080 0.000 2.589 474 A HA 0.020 4.339 4.320 -0.002 0.000 0.259 474 A C -0.454 177.291 177.584 0.267 0.000 1.000 474 A CA 0.961 53.034 52.037 0.059 0.000 0.847 474 A CB -0.424 18.621 19.000 0.074 0.000 0.885 474 A HN 0.576 nan 8.150 nan 0.000 0.508 475 Y N 0.018 120.291 120.300 -0.045 0.000 2.539 475 Y HA 0.239 4.788 4.550 -0.001 0.000 0.407 475 Y C -0.128 175.762 175.900 -0.017 0.000 1.460 475 Y CA -0.299 57.786 58.100 -0.024 0.000 1.062 475 Y CB -0.461 37.986 38.460 -0.021 0.000 4.190 475 Y HN 1.121 nan 8.280 nan 0.000 0.211 476 L N -0.420 120.837 121.223 0.057 0.000 0.644 476 L HA -0.262 4.078 4.340 -0.002 0.000 0.356 476 L C 0.437 177.287 176.870 -0.032 0.000 1.009 476 L CA 1.822 56.671 54.840 0.015 0.000 1.223 476 L CB -1.692 40.386 42.059 0.032 0.000 0.099 476 L HN 1.082 nan 8.230 nan 0.000 0.100 477 Q N -1.334 118.474 119.800 0.013 0.000 1.962 477 Q HA 0.675 5.014 4.340 -0.002 0.000 0.152 477 Q C 0.500 176.569 176.000 0.116 0.000 0.582 477 Q CA 1.293 57.120 55.803 0.040 0.000 0.862 477 Q CB 0.584 29.326 28.738 0.006 0.000 1.048 477 Q HN 1.506 nan 8.270 nan 0.000 0.288 478 A N -0.208 122.675 122.820 0.105 0.000 2.011 478 A HA 0.062 4.381 4.320 -0.002 0.000 0.183 478 A C 1.423 179.064 177.584 0.095 0.000 2.000 478 A CA 0.786 52.915 52.037 0.154 0.000 1.623 478 A CB -0.763 18.357 19.000 0.201 0.000 1.510 478 A HN 0.342 nan 8.150 nan 0.000 0.297 479 E N 1.330 121.567 120.200 0.062 0.000 2.571 479 E HA -0.073 4.276 4.350 -0.002 0.000 0.249 479 E C 1.250 177.870 176.600 0.033 0.000 1.061 479 E CA 3.398 59.822 56.400 0.039 0.000 1.264 479 E CB -1.474 28.242 29.700 0.027 0.000 1.145 479 E HN 2.115 nan 8.360 nan 0.000 0.484 480 G N -1.691 107.129 108.800 0.033 0.000 2.441 480 G HA2 0.455 4.414 3.960 -0.002 0.000 0.222 480 G HA3 0.455 4.414 3.960 -0.002 0.000 0.222 480 G C 0.240 175.150 174.900 0.016 0.000 1.254 480 G CA 0.525 45.640 45.100 0.025 0.000 0.959 480 G HN 1.324 nan 8.290 nan 0.000 0.474 481 G N -0.843 107.964 108.800 0.012 0.000 2.919 481 G HA2 0.459 4.418 3.960 -0.002 0.000 0.225 481 G HA3 0.459 4.418 3.960 -0.002 0.000 0.225 481 G C 0.579 175.481 174.900 0.003 0.000 1.117 481 G CA 0.620 45.725 45.100 0.008 0.000 1.033 481 G HN 2.002 nan 8.290 nan 0.000 0.532 482 G N 0.222 109.026 108.800 0.006 0.000 2.358 482 G HA2 0.525 4.484 3.960 -0.002 0.000 0.273 482 G HA3 0.525 4.484 3.960 -0.002 0.000 0.273 482 G C 0.770 175.673 174.900 0.004 0.000 1.215 482 G CA 0.667 45.770 45.100 0.005 0.000 0.910 482 G HN 0.858 nan 8.290 nan 0.000 0.467 483 D N -0.110 120.291 120.400 0.002 0.000 3.006 483 D HA -0.206 4.433 4.640 -0.002 0.000 0.208 483 D C 1.094 177.395 176.300 0.003 0.000 1.116 483 D CA 1.439 55.441 54.000 0.002 0.000 0.998 483 D CB -0.527 40.276 40.800 0.005 0.000 1.124 483 D HN 0.902 nan 8.370 nan 0.000 0.413 484 R N 1.332 121.834 120.500 0.003 0.000 2.523 484 R HA 0.106 4.445 4.340 -0.002 0.000 0.281 484 R C 0.355 176.659 176.300 0.006 0.000 0.969 484 R CA 0.263 56.367 56.100 0.006 0.000 1.093 484 R CB 0.523 30.827 30.300 0.007 0.000 0.917 484 R HN -0.086 nan 8.270 nan 0.000 0.408 485 Q N 2.076 121.880 119.800 0.007 0.000 2.454 485 Q HA 0.207 4.546 4.340 -0.002 0.000 0.247 485 Q C -0.993 175.013 176.000 0.010 0.000 1.028 485 Q CA 0.069 55.877 55.803 0.008 0.000 0.910 485 Q CB 0.758 29.501 28.738 0.007 0.000 1.276 485 Q HN 0.584 nan 8.270 nan 0.000 0.489 486 L N 0.558 121.787 121.223 0.010 0.000 2.313 486 L HA 0.500 4.839 4.340 -0.002 0.000 0.268 486 L C 0.009 176.888 176.870 0.014 0.000 1.010 486 L CA -0.443 54.407 54.840 0.016 0.000 0.814 486 L CB 1.546 43.616 42.059 0.019 0.000 1.304 486 L HN 0.641 nan 8.230 nan 0.000 0.441 487 T N -0.177 114.388 114.554 0.018 0.000 2.946 487 T HA -0.041 4.308 4.350 -0.002 0.000 0.311 487 T C 0.850 175.554 174.700 0.005 0.000 1.063 487 T CA -0.163 61.944 62.100 0.011 0.000 1.139 487 T CB 0.462 69.337 68.868 0.012 0.000 0.994 487 T HN 0.578 nan 8.240 nan 0.000 0.547 488 D N 2.163 122.563 120.400 0.001 0.000 2.087 488 D HA -0.153 4.487 4.640 -0.002 0.000 0.192 488 D C 2.206 178.500 176.300 -0.010 0.000 0.993 488 D CA 1.306 55.304 54.000 -0.003 0.000 0.828 488 D CB 0.049 40.847 40.800 -0.003 0.000 0.968 488 D HN 0.618 nan 8.370 nan 0.000 0.448 489 R N 1.219 121.713 120.500 -0.011 0.000 2.159 489 R HA -0.077 4.262 4.340 -0.002 0.000 0.237 489 R C 2.046 178.328 176.300 -0.030 0.000 1.131 489 R CA 1.458 57.546 56.100 -0.020 0.000 0.982 489 R CB -0.843 29.448 30.300 -0.016 0.000 0.868 489 R HN 0.249 nan 8.270 nan 0.000 0.453 490 E N 1.358 121.553 120.200 -0.008 0.000 2.001 490 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 490 E C 1.520 178.099 176.600 -0.033 0.000 1.002 490 E CA 1.741 58.150 56.400 0.016 0.000 0.819 490 E CB 0.003 29.731 29.700 0.048 0.000 0.769 490 E HN 0.407 nan 8.360 nan 0.000 0.454 491 K N 0.269 120.658 120.400 -0.018 0.000 2.207 491 K HA -0.295 4.024 4.320 -0.002 0.000 0.208 491 K C 2.117 178.671 176.600 -0.077 0.000 1.046 491 K CA 1.702 57.969 56.287 -0.033 0.000 0.929 491 K CB -0.165 32.325 32.500 -0.016 0.000 0.720 491 K HN 0.107 nan 8.250 nan 0.000 0.463 492 E N 1.301 121.449 120.200 -0.087 0.000 2.015 492 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 492 E C 1.704 178.186 176.600 -0.197 0.000 0.991 492 E CA 1.257 57.596 56.400 -0.101 0.000 0.802 492 E CB -0.150 29.506 29.700 -0.072 0.000 0.759 492 E HN 0.303 nan 8.360 nan 0.000 0.447 493 I N 0.518 120.896 120.570 -0.320 0.000 2.530 493 I HA -0.237 3.932 4.170 -0.002 0.000 0.257 493 I C 2.343 177.963 176.117 -0.828 0.000 1.179 493 I CA 0.806 61.744 61.300 -0.603 0.000 1.440 493 I CB -0.373 37.121 38.000 -0.843 0.000 1.087 493 I HN 0.170 nan 8.210 nan 0.000 0.440 494 I N 1.067 121.301 120.570 -0.560 0.000 2.206 494 I HA -0.247 3.922 4.170 -0.002 0.000 0.239 494 I C 2.916 178.932 176.117 -0.168 0.000 1.078 494 I CA 1.171 62.350 61.300 -0.202 0.000 1.367 494 I CB -0.191 37.789 38.000 -0.034 0.000 1.078 494 I HN 0.242 nan 8.210 nan 0.000 0.413 495 R N 1.235 121.641 120.500 -0.156 0.000 2.080 495 R HA -0.260 4.079 4.340 -0.002 0.000 0.236 495 R C 2.080 178.313 176.300 -0.112 0.000 1.137 495 R CA 2.037 58.050 56.100 -0.145 0.000 0.943 495 R CB -1.003 29.269 30.300 -0.046 0.000 0.846 495 R HN 0.308 nan 8.270 nan 0.000 0.431 496 Q N -0.451 119.303 119.800 -0.077 0.000 2.226 496 Q HA -0.009 4.330 4.340 -0.002 0.000 0.204 496 Q C 2.044 178.011 176.000 -0.054 0.000 0.975 496 Q CA 1.683 57.468 55.803 -0.030 0.000 0.866 496 Q CB -0.159 28.555 28.738 -0.041 0.000 0.915 496 Q HN 0.598 nan 8.270 nan 0.000 0.440 497 A N 0.281 123.039 122.820 -0.102 0.000 1.930 497 A HA 0.012 4.331 4.320 -0.002 0.000 0.217 497 A C 1.965 179.471 177.584 -0.130 0.000 1.175 497 A CA 1.199 53.183 52.037 -0.088 0.000 0.627 497 A CB -0.550 18.424 19.000 -0.045 0.000 0.815 497 A HN 0.400 nan 8.150 nan 0.000 0.443 498 A N -0.668 122.035 122.820 -0.196 0.000 2.236 498 A HA 0.396 4.715 4.320 -0.002 0.000 0.214 498 A C 1.170 178.566 177.584 -0.313 0.000 1.287 498 A CA 1.139 52.970 52.037 -0.344 0.000 0.909 498 A CB -0.488 18.180 19.000 -0.553 0.000 0.839 498 A HN 0.470 nan 8.150 nan 0.000 0.486 499 V N -2.467 117.411 119.914 -0.060 0.000 3.415 499 V HA 0.008 4.127 4.120 -0.002 0.000 0.204 499 V C 1.862 177.989 176.094 0.054 0.000 1.365 499 V CA 0.646 63.030 62.300 0.141 0.000 1.310 499 V CB -0.694 31.277 31.823 0.247 0.000 1.231 499 V HN 0.435 nan 8.190 nan 0.000 0.538 500 Q N 0.303 120.109 119.800 0.010 0.000 2.500 500 Q HA -0.080 4.259 4.340 -0.002 0.000 0.213 500 Q C 1.979 177.957 176.000 -0.037 0.000 0.974 500 Q CA 1.370 57.170 55.803 -0.006 0.000 0.918 500 Q CB 0.040 28.773 28.738 -0.008 0.000 0.980 500 Q HN 0.688 nan 8.270 nan 0.000 0.505 501 Q N -2.070 117.686 119.800 -0.073 0.000 2.396 501 Q HA 0.033 4.372 4.340 -0.002 0.000 0.220 501 Q C 1.621 177.570 176.000 -0.086 0.000 0.900 501 Q CA 1.188 56.915 55.803 -0.126 0.000 0.925 501 Q CB 0.553 29.144 28.738 -0.244 0.000 1.065 501 Q HN 0.337 nan 8.270 nan 0.000 0.535 502 T N 1.751 116.275 114.554 -0.051 0.000 2.788 502 T HA -0.081 4.268 4.350 -0.002 0.000 0.268 502 T C 1.666 176.363 174.700 -0.005 0.000 1.044 502 T CA 0.896 62.982 62.100 -0.023 0.000 1.139 502 T CB 0.043 68.943 68.868 0.053 0.000 0.867 502 T HN 0.076 nan 8.240 nan 0.000 0.454 503 K N 1.815 122.218 120.400 0.006 0.000 2.097 503 K HA -0.094 4.225 4.320 -0.002 0.000 0.206 503 K C 2.275 178.877 176.600 0.003 0.000 1.049 503 K CA 1.261 57.553 56.287 0.009 0.000 0.933 503 K CB -0.421 32.085 32.500 0.011 0.000 0.717 503 K HN 0.729 nan 8.250 nan 0.000 0.442 504 E N 0.350 120.546 120.200 -0.006 0.000 2.299 504 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 504 E C 0.857 177.462 176.600 0.008 0.000 0.998 504 E CA -0.095 56.307 56.400 0.003 0.000 0.851 504 E CB -0.122 29.581 29.700 0.006 0.000 0.795 504 E HN 0.125 nan 8.360 nan 0.000 0.492 505 M N 3.072 122.662 119.600 -0.017 0.000 2.303 505 M HA -0.021 4.458 4.480 -0.002 0.000 0.350 505 M C -0.520 175.785 176.300 0.009 0.000 1.518 505 M CA 0.327 55.613 55.300 -0.024 0.000 1.070 505 M CB 0.504 33.021 32.600 -0.138 0.000 1.910 505 M HN -0.105 nan 8.290 nan 0.000 0.458 506 D N 5.565 126.011 120.400 0.077 0.000 2.313 506 D HA 0.194 4.833 4.640 -0.002 0.000 0.239 506 D C 0.281 176.677 176.300 0.159 0.000 1.142 506 D CA -0.208 53.846 54.000 0.089 0.000 0.847 506 D CB 0.845 41.694 40.800 0.081 0.000 1.082 506 D HN 0.719 nan 8.370 nan 0.000 0.480 507 L N 2.811 124.094 121.223 0.100 0.000 2.627 507 L HA 0.052 4.391 4.340 -0.002 0.000 0.232 507 L C 1.591 178.565 176.870 0.173 0.000 1.150 507 L CA 0.009 54.910 54.840 0.102 0.000 0.917 507 L CB -0.260 41.883 42.059 0.139 0.000 1.104 507 L HN 0.299 nan 8.230 nan 0.000 0.445 508 S N -1.591 114.148 115.700 0.065 0.000 2.539 508 S HA 0.230 4.699 4.470 -0.002 0.000 0.221 508 S C 0.162 174.697 174.600 -0.108 0.000 0.987 508 S CA -0.388 57.759 58.200 -0.088 0.000 0.929 508 S CB 0.736 63.899 63.200 -0.062 0.000 0.832 508 S HN 0.091 nan 8.310 nan 0.000 0.492 509 V N 1.358 121.294 119.914 0.038 0.000 2.891 509 V HA 0.770 4.889 4.120 -0.002 0.000 0.304 509 V C -1.002 175.074 176.094 -0.030 0.000 1.171 509 V CA -0.239 62.135 62.300 0.124 0.000 0.943 509 V CB 1.903 33.890 31.823 0.274 0.000 1.037 509 V HN 0.535 nan 8.190 nan 0.000 0.427 510 V N 3.837 123.753 119.914 0.003 0.000 3.105 510 V HA 0.834 4.953 4.120 -0.002 0.000 0.311 510 V C -0.756 175.259 176.094 -0.132 0.000 1.287 510 V CA -1.106 61.080 62.300 -0.190 0.000 1.066 510 V CB 2.371 34.075 31.823 -0.199 0.000 1.105 510 V HN 0.994 nan 8.190 nan 0.000 0.462 511 R N 0.217 120.622 120.500 -0.158 0.000 2.536 511 R HA 0.554 4.893 4.340 -0.002 0.000 0.269 511 R C -1.580 174.607 176.300 -0.187 0.000 1.113 511 R CA -0.699 55.315 56.100 -0.144 0.000 0.948 511 R CB 2.079 32.314 30.300 -0.107 0.000 1.237 511 R HN 0.752 nan 8.270 nan 0.000 0.441 512 L N 3.330 124.403 121.223 -0.251 0.000 2.456 512 L HA 0.285 4.624 4.340 -0.002 0.000 0.272 512 L C 0.541 177.160 176.870 -0.420 0.000 1.189 512 L CA 0.541 55.109 54.840 -0.453 0.000 0.846 512 L CB 0.546 42.193 42.059 -0.686 0.000 1.111 512 L HN 0.560 nan 8.230 nan 0.000 0.475 513 M N 4.479 123.818 119.600 -0.436 0.000 2.488 513 M HA 0.361 4.840 4.480 -0.002 0.000 0.204 513 M C -1.191 175.008 176.300 -0.169 0.000 0.969 513 M CA -0.587 54.579 55.300 -0.222 0.000 0.720 513 M CB 0.248 32.790 32.600 -0.097 0.000 1.427 513 M HN 0.229 nan 8.290 nan 0.000 0.427 514 F N 1.393 121.313 119.950 -0.049 0.000 2.578 514 F HA 0.231 4.757 4.527 -0.002 0.000 0.376 514 F C 0.706 176.498 175.800 -0.013 0.000 1.085 514 F CA 0.484 58.474 58.000 -0.016 0.000 1.260 514 F CB 0.338 39.360 39.000 0.037 0.000 1.095 514 F HN 0.304 nan 8.300 nan 0.000 0.573 515 T N 1.940 116.595 114.554 0.169 0.000 2.876 515 T HA 0.772 5.121 4.350 -0.002 0.000 0.289 515 T C -0.560 174.090 174.700 -0.083 0.000 1.014 515 T CA -0.870 61.219 62.100 -0.019 0.000 0.986 515 T CB 1.805 70.627 68.868 -0.076 0.000 1.021 515 T HN 0.729 nan 8.240 nan 0.000 0.458 516 A N 2.307 124.976 122.820 -0.250 0.000 2.337 516 A HA 0.889 5.208 4.320 -0.002 0.000 0.329 516 A C -1.271 176.040 177.584 -0.454 0.000 1.146 516 A CA -0.669 51.242 52.037 -0.210 0.000 0.800 516 A CB 0.570 19.494 19.000 -0.126 0.000 1.220 516 A HN 0.704 nan 8.150 nan 0.000 0.472 517 F N 0.752 120.642 119.950 -0.099 0.000 2.563 517 F HA 0.733 5.259 4.527 -0.002 0.000 0.316 517 F C -0.113 175.666 175.800 -0.037 0.000 1.076 517 F CA -0.462 57.502 58.000 -0.060 0.000 0.921 517 F CB 2.148 41.096 39.000 -0.087 0.000 1.209 517 F HN 0.450 nan 8.300 nan 0.000 0.462 518 L N 2.049 123.424 121.223 0.253 0.000 2.359 518 L HA 0.622 4.961 4.340 -0.002 0.000 0.256 518 L C -2.660 174.422 176.870 0.354 0.000 1.026 518 L CA -2.595 52.405 54.840 0.266 0.000 0.828 518 L CB 1.907 44.034 42.059 0.114 0.000 1.406 518 L HN 0.266 nan 8.230 nan 0.000 0.413 519 P HA -0.048 nan 4.420 nan 0.000 0.260 519 P C -1.335 176.001 177.300 0.060 0.000 1.172 519 P CA 0.602 63.767 63.100 0.108 0.000 0.760 519 P CB 0.707 32.448 31.700 0.068 0.000 0.773 520 D N 1.935 122.340 120.400 0.008 0.000 2.977 520 D HA 0.108 4.747 4.640 -0.002 0.000 0.220 520 D C -0.413 175.880 176.300 -0.012 0.000 1.267 520 D CA -0.443 53.567 54.000 0.017 0.000 0.884 520 D CB 1.331 42.162 40.800 0.053 0.000 1.667 520 D HN 0.245 nan 8.370 nan 0.000 0.536 521 S N 1.351 117.047 115.700 -0.007 0.000 3.641 521 S HA -0.188 4.281 4.470 -0.002 0.000 0.346 521 S C -0.085 174.497 174.600 -0.030 0.000 1.074 521 S CA 1.220 59.413 58.200 -0.013 0.000 1.026 521 S CB -1.635 61.561 63.200 -0.007 0.000 0.908 521 S HN 0.738 nan 8.310 nan 0.000 0.479 522 T N -0.855 113.675 114.554 -0.039 0.000 2.340 522 T HA 0.235 4.584 4.350 -0.002 0.000 0.534 522 T C 1.158 175.805 174.700 -0.089 0.000 0.845 522 T CA 1.272 63.339 62.100 -0.056 0.000 2.838 522 T CB -1.459 67.385 68.868 -0.040 0.000 1.755 522 T HN 2.228 nan 8.240 nan 0.000 0.500 523 G N 2.257 110.974 108.800 -0.139 0.000 2.893 523 G HA2 0.039 3.998 3.960 -0.002 0.000 0.222 523 G HA3 0.039 3.998 3.960 -0.002 0.000 0.222 523 G C 0.070 174.772 174.900 -0.330 0.000 1.345 523 G CA -0.008 44.960 45.100 -0.220 0.000 1.129 523 G HN 1.605 nan 8.290 nan 0.000 0.560 524 S N 0.885 116.430 115.700 -0.258 0.000 3.551 524 S HA -0.027 4.442 4.470 -0.002 0.000 0.425 524 S C 0.178 174.659 174.600 -0.199 0.000 1.149 524 S CA 0.915 58.980 58.200 -0.223 0.000 0.912 524 S CB -0.243 62.907 63.200 -0.083 0.000 0.641 524 S HN 0.727 nan 8.310 nan 0.000 0.481 525 F N 2.835 122.778 119.950 -0.012 0.000 2.659 525 F HA 0.143 4.669 4.527 -0.002 0.000 0.360 525 F C 1.852 177.692 175.800 0.066 0.000 1.218 525 F CA -0.476 57.541 58.000 0.029 0.000 1.317 525 F CB -1.040 37.970 39.000 0.017 0.000 1.697 525 F HN 0.578 nan 8.300 nan 0.000 0.637 526 T N -0.908 113.753 114.554 0.178 0.000 2.708 526 T HA -0.178 4.171 4.350 -0.002 0.000 0.266 526 T C 1.294 176.149 174.700 0.258 0.000 1.037 526 T CA 1.074 63.271 62.100 0.160 0.000 1.146 526 T CB -0.123 68.795 68.868 0.083 0.000 0.865 526 T HN 0.039 nan 8.240 nan 0.000 0.435 527 R N 2.050 122.691 120.500 0.235 0.000 2.254 527 R HA 0.290 4.629 4.340 -0.002 0.000 0.318 527 R C -0.373 175.998 176.300 0.119 0.000 1.031 527 R CA -0.577 55.638 56.100 0.191 0.000 0.905 527 R CB 0.174 30.530 30.300 0.094 0.000 1.050 527 R HN 0.087 nan 8.270 nan 0.000 0.456 528 R N 4.027 124.553 120.500 0.044 0.000 2.402 528 R HA 0.032 4.371 4.340 -0.002 0.000 0.331 528 R C -0.528 175.632 176.300 -0.233 0.000 1.040 528 R CA -0.212 55.697 56.100 -0.319 0.000 0.980 528 R CB 0.027 30.278 30.300 -0.082 0.000 0.967 528 R HN 0.354 nan 8.270 nan 0.000 0.440 529 L N 4.279 125.313 121.223 -0.315 0.000 2.257 529 L HA 0.188 4.527 4.340 -0.002 0.000 0.290 529 L C -0.058 176.718 176.870 -0.158 0.000 1.044 529 L CA -0.174 54.572 54.840 -0.157 0.000 0.810 529 L CB 1.094 43.082 42.059 -0.118 0.000 1.193 529 L HN 0.472 nan 8.230 nan 0.000 0.425 530 E N 5.852 126.005 120.200 -0.079 0.000 3.715 530 E HA -0.150 4.199 4.350 -0.002 0.000 0.296 530 E C -2.244 174.328 176.600 -0.046 0.000 0.773 530 E CA 0.109 56.480 56.400 -0.048 0.000 1.017 530 E CB -0.001 29.694 29.700 -0.008 0.000 0.914 530 E HN 0.518 nan 8.360 nan 0.000 0.552 531 P HA 0.124 nan 4.420 nan 0.000 0.280 531 P C -0.465 176.856 177.300 0.034 0.000 1.244 531 P CA -0.269 62.827 63.100 -0.006 0.000 0.784 531 P CB 1.217 32.914 31.700 -0.005 0.000 0.913 532 V N 4.486 124.452 119.914 0.087 0.000 2.555 532 V HA 0.415 4.534 4.120 -0.002 0.000 0.302 532 V C -0.269 175.912 176.094 0.145 0.000 1.038 532 V CA -0.837 61.529 62.300 0.111 0.000 0.887 532 V CB 2.108 34.011 31.823 0.133 0.000 0.991 532 V HN 0.469 nan 8.190 nan 0.000 0.434 533 V N 4.616 124.582 119.914 0.087 0.000 2.495 533 V HA 0.825 4.944 4.120 -0.002 0.000 0.298 533 V C 0.120 176.248 176.094 0.057 0.000 1.031 533 V CA 0.089 62.415 62.300 0.044 0.000 0.871 533 V CB 1.696 33.514 31.823 -0.008 0.000 0.988 533 V HN 1.067 nan 8.190 nan 0.000 0.432 534 S N 3.773 119.497 115.700 0.040 0.000 2.641 534 S HA 0.346 4.815 4.470 -0.002 0.000 0.261 534 S C 0.077 174.670 174.600 -0.011 0.000 1.257 534 S CA -0.483 57.749 58.200 0.054 0.000 0.983 534 S CB 0.415 63.656 63.200 0.067 0.000 0.990 534 S HN 0.861 nan 8.310 nan 0.000 0.572 535 D N 0.849 121.239 120.400 -0.017 0.000 2.352 535 D HA 0.413 5.052 4.640 -0.002 0.000 0.238 535 D C 0.384 176.608 176.300 -0.127 0.000 1.286 535 D CA 0.346 54.309 54.000 -0.061 0.000 0.923 535 D CB 0.156 40.917 40.800 -0.065 0.000 1.146 535 D HN 0.840 nan 8.370 nan 0.000 0.471 536 A N 0.644 123.336 122.820 -0.213 0.000 2.388 536 A HA 0.411 4.730 4.320 -0.002 0.000 0.257 536 A C 0.166 177.444 177.584 -0.510 0.000 1.095 536 A CA -0.261 51.565 52.037 -0.352 0.000 0.791 536 A CB 0.106 18.836 19.000 -0.451 0.000 1.029 536 A HN 0.462 nan 8.150 nan 0.000 0.489 537 I N 2.244 122.611 120.570 -0.338 0.000 2.362 537 I HA 0.226 4.395 4.170 -0.002 0.000 0.289 537 I C -1.243 174.827 176.117 -0.079 0.000 0.994 537 I CA -0.406 60.794 61.300 -0.167 0.000 1.158 537 I CB 1.158 39.191 38.000 0.056 0.000 1.315 537 I HN 0.545 nan 8.210 nan 0.000 0.451 538 Y N 4.123 124.473 120.300 0.083 0.000 2.454 538 Y HA 0.168 4.717 4.550 -0.001 0.000 0.345 538 Y C 0.570 176.380 175.900 -0.149 0.000 0.970 538 Y CA -1.349 56.730 58.100 -0.035 0.000 1.204 538 Y CB 0.009 38.451 38.460 -0.029 0.000 1.122 538 Y HN 0.482 nan 8.280 nan 0.000 0.514 539 D N 1.402 121.559 120.400 -0.405 0.000 2.648 539 D HA -0.157 4.482 4.640 -0.002 0.000 0.229 539 D C 1.300 177.422 176.300 -0.298 0.000 1.119 539 D CA 0.760 54.202 54.000 -0.931 0.000 0.850 539 D CB 1.064 40.971 40.800 -1.488 0.000 1.169 539 D HN 0.568 nan 8.370 nan 0.000 0.489 540 S N 3.425 119.025 115.700 -0.168 0.000 2.481 540 S HA -0.123 4.346 4.470 -0.002 0.000 0.231 540 S C 1.569 176.131 174.600 -0.063 0.000 0.996 540 S CA 1.062 59.225 58.200 -0.060 0.000 0.942 540 S CB -0.022 63.167 63.200 -0.018 0.000 0.768 540 S HN 0.569 nan 8.310 nan 0.000 0.520 541 K N 0.644 120.991 120.400 -0.090 0.000 2.361 541 K HA 0.338 4.657 4.320 -0.002 0.000 0.196 541 K C 0.575 177.155 176.600 -0.033 0.000 1.039 541 K CA 0.438 56.704 56.287 -0.036 0.000 1.001 541 K CB -0.180 32.323 32.500 0.004 0.000 0.795 541 K HN 0.398 nan 8.250 nan 0.000 0.495 542 A N 3.027 125.806 122.820 -0.069 0.000 2.548 542 A HA 0.076 4.395 4.320 -0.002 0.000 0.247 542 A C -1.520 176.029 177.584 -0.059 0.000 1.067 542 A CA -1.042 50.962 52.037 -0.055 0.000 0.757 542 A CB 0.084 19.032 19.000 -0.088 0.000 0.996 542 A HN 0.242 nan 8.150 nan 0.000 0.504 543 P HA -0.244 nan 4.420 nan 0.000 0.217 543 P C 0.681 177.931 177.300 -0.084 0.000 1.148 543 P CA 1.880 64.940 63.100 -0.068 0.000 0.828 543 P CB -0.177 31.485 31.700 -0.064 0.000 0.783 544 N N 0.362 119.011 118.700 -0.085 0.000 2.459 544 N HA -0.001 4.738 4.740 -0.002 0.000 0.181 544 N C 1.621 177.054 175.510 -0.127 0.000 1.046 544 N CA 0.967 53.954 53.050 -0.104 0.000 0.904 544 N CB -0.724 37.699 38.487 -0.108 0.000 0.964 544 N HN 0.059 nan 8.380 nan 0.000 0.444 545 A N -0.202 122.547 122.820 -0.118 0.000 2.348 545 A HA 0.238 4.557 4.320 -0.002 0.000 0.224 545 A C 0.882 178.429 177.584 -0.062 0.000 1.227 545 A CA -0.472 51.496 52.037 -0.115 0.000 0.885 545 A CB -0.144 18.790 19.000 -0.110 0.000 0.933 545 A HN 0.266 nan 8.150 nan 0.000 0.506 546 S N 0.606 116.270 115.700 -0.059 0.000 2.558 546 S HA -0.007 4.462 4.470 -0.002 0.000 0.287 546 S C 0.125 174.712 174.600 -0.022 0.000 1.321 546 S CA -0.121 58.058 58.200 -0.036 0.000 1.048 546 S CB -0.200 62.967 63.200 -0.055 0.000 0.844 546 S HN 0.574 nan 8.310 nan 0.000 0.512 547 N N 3.541 122.242 118.700 0.002 0.000 2.663 547 N HA 0.246 4.985 4.740 -0.002 0.000 0.250 547 N C -1.007 174.506 175.510 0.005 0.000 1.129 547 N CA -0.404 52.652 53.050 0.011 0.000 0.995 547 N CB 0.077 38.582 38.487 0.029 0.000 1.324 547 N HN 0.452 nan 8.380 nan 0.000 0.512 548 L N 1.875 123.091 121.223 -0.012 0.000 2.706 548 L HA -0.121 4.218 4.340 -0.002 0.000 0.282 548 L C 0.683 177.553 176.870 0.001 0.000 1.219 548 L CA 1.017 55.847 54.840 -0.016 0.000 0.935 548 L CB -0.354 41.686 42.059 -0.030 0.000 1.204 548 L HN 0.466 nan 8.230 nan 0.000 0.491 549 K N 3.776 124.185 120.400 0.015 0.000 2.464 549 K HA 0.561 4.880 4.320 -0.002 0.000 0.253 549 K C -1.256 175.365 176.600 0.035 0.000 0.933 549 K CA -0.814 55.490 56.287 0.028 0.000 0.801 549 K CB 1.484 34.010 32.500 0.043 0.000 1.271 549 K HN 0.336 nan 8.250 nan 0.000 0.430 550 I N 5.619 126.211 120.570 0.037 0.000 2.307 550 I HA 0.088 4.257 4.170 -0.002 0.000 0.287 550 I C 1.035 177.189 176.117 0.062 0.000 1.054 550 I CA -0.215 61.115 61.300 0.049 0.000 1.218 550 I CB 1.008 39.036 38.000 0.047 0.000 1.398 550 I HN 0.555 nan 8.210 nan 0.000 0.475 551 V N 6.640 126.598 119.914 0.073 0.000 2.346 551 V HA 0.080 4.199 4.120 -0.002 0.000 0.244 551 V C 1.218 177.356 176.094 0.073 0.000 1.037 551 V CA 1.219 63.561 62.300 0.070 0.000 1.029 551 V CB -0.167 31.701 31.823 0.076 0.000 0.663 551 V HN 0.684 nan 8.190 nan 0.000 0.454 552 R N -1.538 119.016 120.500 0.089 0.000 2.752 552 R HA 0.685 5.025 4.340 -0.002 0.000 0.271 552 R C -1.688 174.688 176.300 0.126 0.000 1.026 552 R CA -0.626 55.531 56.100 0.095 0.000 0.901 552 R CB 2.221 32.572 30.300 0.085 0.000 1.243 552 R HN 0.165 nan 8.270 nan 0.000 0.463 553 M N 0.758 120.434 119.600 0.128 0.000 2.413 553 M HA 0.132 4.611 4.480 -0.002 0.000 0.287 553 M C -0.538 175.846 176.300 0.139 0.000 1.186 553 M CA -0.577 54.824 55.300 0.168 0.000 0.927 553 M CB 2.199 34.922 32.600 0.205 0.000 1.715 553 M HN 0.603 nan 8.290 nan 0.000 0.478 554 D N 1.887 122.383 120.400 0.160 0.000 2.119 554 D HA 0.008 4.647 4.640 -0.002 0.000 0.199 554 D C 0.053 176.402 176.300 0.082 0.000 0.987 554 D CA 1.848 55.917 54.000 0.116 0.000 0.858 554 D CB 0.432 41.321 40.800 0.149 0.000 1.008 554 D HN 0.425 nan 8.370 nan 0.000 0.450 555 R N -0.734 119.826 120.500 0.101 0.000 2.460 555 R HA 0.365 4.704 4.340 -0.002 0.000 0.303 555 R C 0.672 176.963 176.300 -0.014 0.000 0.968 555 R CA -0.217 55.911 56.100 0.046 0.000 0.889 555 R CB 1.675 32.017 30.300 0.070 0.000 1.123 555 R HN 0.036 nan 8.270 nan 0.000 0.455 556 T N 0.784 115.233 114.554 -0.175 0.000 3.009 556 T HA 0.097 4.446 4.350 -0.002 0.000 0.258 556 T C 0.562 174.581 174.700 -1.136 0.000 1.063 556 T CA 0.846 62.720 62.100 -0.377 0.000 1.139 556 T CB 0.332 69.081 68.868 -0.199 0.000 0.890 556 T HN 0.682 nan 8.240 nan 0.000 0.471 557 A N -0.013 122.352 122.820 -0.758 0.000 2.282 557 A HA 0.858 5.177 4.320 -0.002 0.000 0.324 557 A C 0.208 177.522 177.584 -0.450 0.000 1.119 557 A CA -0.225 51.363 52.037 -0.748 0.000 0.880 557 A CB 1.227 20.183 19.000 -0.074 0.000 1.294 557 A HN 0.447 nan 8.150 nan 0.000 0.493 558 G N -1.942 106.548 108.800 -0.516 0.000 2.547 558 G HA2 0.476 4.435 3.960 -0.002 0.000 0.291 558 G HA3 0.476 4.435 3.960 -0.002 0.000 0.291 558 G C -0.722 173.352 174.900 -1.376 0.000 1.471 558 G CA 0.104 44.866 45.100 -0.564 0.000 0.798 558 G HN 1.514 nan 8.290 nan 0.000 0.504 559 C N 0.107 118.890 119.300 -0.861 0.000 2.649 559 C HA 0.452 4.911 4.460 -0.002 0.000 0.377 559 C C 2.054 177.009 174.990 -0.058 0.000 1.321 559 C CA -0.016 58.774 59.018 -0.381 0.000 2.368 559 C CB 0.616 28.415 27.740 0.098 0.000 2.597 559 C HN 0.663 nan 8.230 nan 0.000 0.678 560 V N 3.067 123.016 119.914 0.058 0.000 2.719 560 V HA -0.098 4.022 4.120 -0.002 0.000 0.252 560 V C 2.534 178.663 176.094 0.057 0.000 1.065 560 V CA 2.209 64.564 62.300 0.091 0.000 1.086 560 V CB -0.951 30.860 31.823 -0.020 0.000 0.700 560 V HN 1.075 nan 8.190 nan 0.000 0.467 561 T N -1.366 113.222 114.554 0.056 0.000 3.118 561 T HA 0.130 4.479 4.350 -0.002 0.000 0.269 561 T C 1.213 175.945 174.700 0.054 0.000 1.166 561 T CA 0.845 62.975 62.100 0.049 0.000 1.073 561 T CB -0.916 67.985 68.868 0.055 0.000 0.884 561 T HN 1.032 nan 8.240 nan 0.000 0.550 562 G N 0.807 109.649 108.800 0.069 0.000 2.641 562 G HA2 0.172 4.131 3.960 -0.002 0.000 0.254 562 G HA3 0.172 4.131 3.960 -0.002 0.000 0.254 562 G C 0.640 175.571 174.900 0.051 0.000 1.315 562 G CA 0.011 45.150 45.100 0.065 0.000 0.907 562 G HN 1.754 nan 8.290 nan 0.000 0.572 563 G N -0.532 108.303 108.800 0.059 0.000 2.441 563 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.298 563 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.298 563 G C 0.204 175.130 174.900 0.044 0.000 0.949 563 G CA 1.643 46.779 45.100 0.060 0.000 1.072 563 G HN 1.020 nan 8.290 nan 0.000 0.512 564 E N -0.294 119.920 120.200 0.024 0.000 2.171 564 E HA 0.325 4.674 4.350 -0.002 0.000 0.271 564 E C 0.078 176.652 176.600 -0.044 0.000 0.916 564 E CA -0.752 55.653 56.400 0.008 0.000 0.774 564 E CB 1.698 31.406 29.700 0.013 0.000 1.128 564 E HN 0.502 nan 8.360 nan 0.000 0.403 565 E N 3.598 123.783 120.200 -0.025 0.000 2.344 565 E HA 0.144 4.493 4.350 -0.002 0.000 0.270 565 E C -0.693 175.842 176.600 -0.109 0.000 1.021 565 E CA -0.123 56.237 56.400 -0.067 0.000 0.887 565 E CB 0.511 30.230 29.700 0.032 0.000 0.997 565 E HN 0.290 nan 8.360 nan 0.000 0.429 566 I N 4.151 124.525 120.570 -0.326 0.000 2.730 566 I HA 0.210 4.379 4.170 -0.002 0.000 0.298 566 I C -1.162 174.867 176.117 -0.147 0.000 1.089 566 I CA -0.780 60.358 61.300 -0.269 0.000 1.041 566 I CB 1.408 39.021 38.000 -0.645 0.000 1.235 566 I HN 0.584 nan 8.210 nan 0.000 0.423 567 Y N 4.608 124.868 120.300 -0.066 0.000 2.478 567 Y HA 0.433 4.982 4.550 -0.002 0.000 0.329 567 Y C -0.063 175.892 175.900 0.092 0.000 0.967 567 Y CA -0.592 57.518 58.100 0.017 0.000 1.255 567 Y CB 1.566 40.035 38.460 0.016 0.000 1.103 567 Y HN 0.351 nan 8.280 nan 0.000 0.497 568 L N 5.452 126.798 121.223 0.205 0.000 2.297 568 L HA 0.484 4.823 4.340 -0.002 0.000 0.277 568 L C -1.130 175.828 176.870 0.147 0.000 1.040 568 L CA -0.273 54.699 54.840 0.220 0.000 0.867 568 L CB 0.098 42.345 42.059 0.313 0.000 1.244 568 L HN 0.498 nan 8.230 nan 0.000 0.433 569 L N 5.907 127.221 121.223 0.152 0.000 2.433 569 L HA 0.170 4.509 4.340 -0.002 0.000 0.284 569 L C 0.789 177.734 176.870 0.124 0.000 1.120 569 L CA -0.614 54.310 54.840 0.141 0.000 0.879 569 L CB -0.397 41.743 42.059 0.135 0.000 1.232 569 L HN 0.800 nan 8.230 nan 0.000 0.454 570 C N 0.965 120.338 119.300 0.122 0.000 1.506 570 C HA 0.599 5.058 4.460 -0.002 0.000 0.237 570 C C 0.022 175.124 174.990 0.187 0.000 3.028 570 C CA -0.587 58.495 59.018 0.107 0.000 1.867 570 C CB 0.705 28.468 27.740 0.039 0.000 2.380 570 C HN 0.643 nan 8.230 nan 0.000 0.273 571 D N -0.524 119.964 120.400 0.146 0.000 2.970 571 D HA 0.351 4.990 4.640 -0.002 0.000 0.230 571 D C -1.091 175.167 176.300 -0.071 0.000 1.276 571 D CA -0.299 53.841 54.000 0.233 0.000 0.910 571 D CB 1.266 42.162 40.800 0.160 0.000 1.590 571 D HN 0.704 nan 8.370 nan 0.000 0.551 572 K N 1.264 121.361 120.400 -0.505 0.000 4.526 572 K HA -0.158 4.161 4.320 -0.002 0.000 0.273 572 K C -0.674 175.687 176.600 -0.397 0.000 0.738 572 K CA 0.307 56.139 56.287 -0.759 0.000 0.703 572 K CB -1.097 31.205 32.500 -0.331 0.000 1.970 572 K HN 0.294 nan 8.250 nan 0.000 0.403 573 V N -0.308 119.376 119.914 -0.385 0.000 3.109 573 V HA 0.468 4.587 4.120 -0.002 0.000 0.317 573 V C 0.155 176.133 176.094 -0.194 0.000 1.074 573 V CA -0.522 61.652 62.300 -0.210 0.000 1.033 573 V CB 1.753 33.492 31.823 -0.142 0.000 1.111 573 V HN 0.453 nan 8.190 nan 0.000 0.458 574 Q N 0.814 120.543 119.800 -0.118 0.000 2.644 574 Q HA 0.258 4.597 4.340 -0.002 0.000 0.245 574 Q C 0.697 176.669 176.000 -0.047 0.000 1.064 574 Q CA -0.538 55.211 55.803 -0.091 0.000 0.860 574 Q CB 1.293 29.983 28.738 -0.080 0.000 1.145 574 Q HN 0.981 nan 8.270 nan 0.000 0.515 575 K N -0.339 120.039 120.400 -0.036 0.000 2.804 575 K HA -0.366 3.953 4.320 -0.002 0.000 0.201 575 K C 0.548 177.174 176.600 0.043 0.000 0.908 575 K CA 2.639 58.935 56.287 0.015 0.000 0.855 575 K CB -0.505 32.000 32.500 0.008 0.000 1.395 575 K HN 0.377 nan 8.250 nan 0.000 0.537 576 D N -0.157 120.247 120.400 0.007 0.000 2.149 576 D HA -0.058 4.581 4.640 -0.002 0.000 0.206 576 D C 0.618 176.907 176.300 -0.018 0.000 0.967 576 D CA 1.217 55.214 54.000 -0.005 0.000 0.848 576 D CB -0.423 40.365 40.800 -0.019 0.000 0.998 576 D HN 0.377 nan 8.370 nan 0.000 0.474 577 D N 0.435 120.819 120.400 -0.027 0.000 2.870 577 D HA 0.095 4.734 4.640 -0.002 0.000 0.241 577 D C -0.476 175.807 176.300 -0.028 0.000 1.234 577 D CA 0.020 53.996 54.000 -0.039 0.000 0.844 577 D CB -0.290 40.480 40.800 -0.051 0.000 1.051 577 D HN -0.042 nan 8.370 nan 0.000 0.469 578 I N 0.963 121.537 120.570 0.005 0.000 2.994 578 I HA 0.332 4.501 4.170 -0.002 0.000 0.306 578 I C -1.267 174.903 176.117 0.088 0.000 1.195 578 I CA -0.714 60.610 61.300 0.039 0.000 1.001 578 I CB 2.341 40.369 38.000 0.048 0.000 1.244 578 I HN 0.187 nan 8.210 nan 0.000 0.437 579 Q N 5.372 125.234 119.800 0.103 0.000 2.364 579 Q HA 0.517 4.856 4.340 -0.002 0.000 0.257 579 Q C -2.164 173.921 176.000 0.141 0.000 0.956 579 Q CA -0.666 55.219 55.803 0.137 0.000 0.924 579 Q CB 1.994 30.745 28.738 0.022 0.000 1.413 579 Q HN 0.518 nan 8.270 nan 0.000 0.418 580 I N 2.823 123.492 120.570 0.164 0.000 2.428 580 I HA 0.419 4.588 4.170 -0.002 0.000 0.289 580 I C 0.012 176.056 176.117 -0.121 0.000 1.019 580 I CA -0.453 60.773 61.300 -0.125 0.000 1.351 580 I CB 1.003 38.742 38.000 -0.434 0.000 1.412 580 I HN 0.576 nan 8.210 nan 0.000 0.513 581 R N 7.082 127.386 120.500 -0.327 0.000 2.502 581 R HA 0.379 4.718 4.340 -0.002 0.000 0.298 581 R C -1.852 174.175 176.300 -0.454 0.000 1.018 581 R CA -0.561 55.231 56.100 -0.515 0.000 0.899 581 R CB 1.091 31.091 30.300 -0.501 0.000 1.181 581 R HN 0.342 nan 8.270 nan 0.000 0.444 582 F N 5.156 124.933 119.950 -0.288 0.000 2.384 582 F HA 0.382 4.909 4.527 -0.001 0.000 0.338 582 F C 0.061 175.820 175.800 -0.067 0.000 1.103 582 F CA 0.095 58.074 58.000 -0.036 0.000 1.157 582 F CB 0.838 39.856 39.000 0.030 0.000 1.167 582 F HN 0.441 nan 8.300 nan 0.000 0.529 583 Y N -0.131 120.252 120.300 0.138 0.000 2.604 583 Y HA 0.654 5.203 4.550 -0.002 0.000 0.331 583 Y C -1.588 174.549 175.900 0.394 0.000 1.158 583 Y CA -1.999 56.171 58.100 0.117 0.000 1.056 583 Y CB 1.237 39.683 38.460 -0.023 0.000 1.330 583 Y HN 0.655 nan 8.280 nan 0.000 0.457 584 E N 1.877 122.296 120.200 0.364 0.000 2.321 584 E HA 0.268 4.617 4.350 -0.002 0.000 0.281 584 E C -1.890 174.868 176.600 0.264 0.000 0.910 584 E CA -0.675 55.852 56.400 0.212 0.000 0.770 584 E CB 1.931 31.765 29.700 0.223 0.000 1.225 584 E HN 0.806 nan 8.360 nan 0.000 0.417 585 E N 3.743 124.062 120.200 0.199 0.000 2.223 585 E HA 0.023 4.372 4.350 -0.002 0.000 0.282 585 E C -0.560 176.115 176.600 0.125 0.000 1.046 585 E CA -0.353 56.154 56.400 0.178 0.000 0.857 585 E CB 0.671 30.475 29.700 0.175 0.000 1.055 585 E HN 0.421 nan 8.360 nan 0.000 0.409 586 E N 6.354 126.621 120.200 0.112 0.000 1.998 586 E HA 0.139 4.488 4.350 -0.002 0.000 0.257 586 E C -0.216 176.418 176.600 0.057 0.000 1.038 586 E CA -0.170 56.272 56.400 0.070 0.000 0.869 586 E CB 0.342 30.072 29.700 0.051 0.000 1.135 586 E HN 0.698 nan 8.360 nan 0.000 0.430 587 E N 1.003 121.236 120.200 0.054 0.000 2.976 587 E HA -0.253 4.096 4.350 -0.002 0.000 0.267 587 E C -0.278 176.354 176.600 0.054 0.000 1.370 587 E CA 0.718 57.146 56.400 0.047 0.000 1.716 587 E CB -0.992 28.729 29.700 0.035 0.000 1.988 587 E HN 0.616 nan 8.360 nan 0.000 0.551 588 N N 1.343 120.071 118.700 0.045 0.000 2.452 588 N HA 0.331 5.070 4.740 -0.002 0.000 0.266 588 N C 0.295 175.836 175.510 0.052 0.000 1.175 588 N CA 1.717 54.795 53.050 0.046 0.000 0.945 588 N CB 0.680 39.189 38.487 0.037 0.000 1.063 588 N HN 0.822 nan 8.380 nan 0.000 0.472 589 G N 2.739 111.575 108.800 0.060 0.000 2.598 589 G HA2 0.122 4.081 3.960 -0.002 0.000 0.269 589 G HA3 0.122 4.081 3.960 -0.002 0.000 0.269 589 G C 0.298 175.243 174.900 0.076 0.000 1.289 589 G CA 0.206 45.344 45.100 0.064 0.000 0.926 589 G HN 1.765 nan 8.290 nan 0.000 0.567 590 G N -2.519 106.325 108.800 0.073 0.000 3.106 590 G HA2 0.288 4.247 3.960 -0.002 0.000 0.352 590 G HA3 0.288 4.247 3.960 -0.002 0.000 0.352 590 G C -0.133 174.837 174.900 0.117 0.000 0.563 590 G CA 0.533 45.683 45.100 0.084 0.000 0.945 590 G HN 1.856 nan 8.290 nan 0.000 0.470 591 V N 3.605 123.598 119.914 0.132 0.000 3.019 591 V HA 0.872 4.991 4.120 -0.002 0.000 0.317 591 V C -0.065 176.157 176.094 0.214 0.000 1.094 591 V CA -0.754 61.659 62.300 0.188 0.000 1.000 591 V CB 2.305 34.241 31.823 0.189 0.000 1.060 591 V HN 0.992 nan 8.190 nan 0.000 0.443 592 W N 3.201 124.547 121.300 0.075 0.000 2.702 592 W HA 0.694 5.353 4.660 -0.002 0.000 0.331 592 W C -0.494 176.067 176.519 0.070 0.000 1.049 592 W CA -0.416 56.942 57.345 0.021 0.000 1.230 592 W CB 1.262 30.680 29.460 -0.069 0.000 1.408 592 W HN 0.718 nan 8.180 nan 0.000 0.492 593 E N 4.548 124.000 120.200 -1.246 0.000 2.293 593 E HA 0.791 5.140 4.350 -0.002 0.000 0.270 593 E C -0.847 174.902 176.600 -1.419 0.000 0.879 593 E CA -1.244 54.444 56.400 -1.186 0.000 0.756 593 E CB 2.028 31.374 29.700 -0.589 0.000 1.208 593 E HN 0.617 nan 8.360 nan 0.000 0.428 594 G N 1.693 109.817 108.800 -1.127 0.000 2.571 594 G HA2 0.607 4.566 3.960 -0.002 0.000 0.304 594 G HA3 0.607 4.566 3.960 -0.002 0.000 0.304 594 G C -1.723 172.916 174.900 -0.436 0.000 1.314 594 G CA -0.766 44.014 45.100 -0.534 0.000 0.975 594 G HN 0.343 nan 8.290 nan 0.000 0.485 595 F N 1.331 121.317 119.950 0.061 0.000 2.500 595 F HA 0.462 4.988 4.527 -0.002 0.000 0.349 595 F C 1.059 176.934 175.800 0.125 0.000 1.127 595 F CA -0.753 57.283 58.000 0.059 0.000 0.998 595 F CB 1.856 40.822 39.000 -0.057 0.000 1.237 595 F HN 0.708 nan 8.300 nan 0.000 0.439 596 G N 2.222 111.240 108.800 0.364 0.000 2.341 596 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.231 596 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.231 596 G C -0.477 174.616 174.900 0.321 0.000 1.206 596 G CA -0.121 45.242 45.100 0.437 0.000 0.865 596 G HN 0.617 nan 8.290 nan 0.000 0.515 597 D N 0.606 121.248 120.400 0.404 0.000 2.225 597 D HA 0.677 5.316 4.640 -0.002 0.000 0.249 597 D C 0.238 176.774 176.300 0.393 0.000 1.052 597 D CA -0.007 54.115 54.000 0.204 0.000 0.909 597 D CB 0.601 41.516 40.800 0.192 0.000 1.186 597 D HN 0.465 nan 8.370 nan 0.000 0.431 598 F N -0.800 119.219 119.950 0.115 0.000 3.881 598 F HA 0.397 4.923 4.527 -0.002 0.000 0.307 598 F C -1.743 174.086 175.800 0.049 0.000 0.907 598 F CA -0.859 57.196 58.000 0.092 0.000 0.785 598 F CB -0.090 38.985 39.000 0.125 0.000 1.926 598 F HN 0.330 nan 8.300 nan 0.000 0.422 599 S N -1.761 114.206 115.700 0.445 0.000 2.588 599 S HA 0.624 5.093 4.470 -0.002 0.000 0.269 599 S C -2.964 171.804 174.600 0.280 0.000 1.157 599 S CA -1.124 57.206 58.200 0.217 0.000 0.824 599 S CB 2.014 65.288 63.200 0.124 0.000 1.126 599 S HN 0.435 nan 8.310 nan 0.000 0.464 600 P HA -0.095 nan 4.420 nan 0.000 0.217 600 P C 1.425 178.791 177.300 0.110 0.000 1.148 600 P CA 1.807 64.982 63.100 0.125 0.000 0.834 600 P CB -0.289 31.450 31.700 0.064 0.000 0.783 601 T N -0.296 114.320 114.554 0.103 0.000 2.635 601 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 601 T C 1.086 175.841 174.700 0.092 0.000 1.040 601 T CA 1.953 64.105 62.100 0.086 0.000 1.156 601 T CB -1.130 67.784 68.868 0.077 0.000 0.863 601 T HN 0.187 nan 8.240 nan 0.000 0.430 602 D N 0.760 121.233 120.400 0.122 0.000 2.378 602 D HA 0.009 4.648 4.640 -0.002 0.000 0.222 602 D C 0.306 176.596 176.300 -0.017 0.000 0.980 602 D CA 0.249 54.288 54.000 0.064 0.000 0.907 602 D CB -0.250 40.624 40.800 0.123 0.000 0.899 602 D HN 0.227 nan 8.370 nan 0.000 0.527 603 V N 1.874 121.803 119.914 0.025 0.000 2.322 603 V HA 0.019 4.138 4.120 -0.002 0.000 0.258 603 V C -0.047 176.073 176.094 0.043 0.000 1.074 603 V CA -0.647 61.640 62.300 -0.022 0.000 0.909 603 V CB -0.095 31.726 31.823 -0.003 0.000 1.090 603 V HN 0.124 nan 8.190 nan 0.000 0.486 604 H N 5.726 124.776 119.070 -0.034 0.000 2.864 604 H HA 0.377 4.932 4.556 -0.002 0.000 0.281 604 H C 0.846 176.206 175.328 0.054 0.000 1.093 604 H CA -0.353 55.703 56.048 0.012 0.000 1.453 604 H CB -0.052 29.720 29.762 0.016 0.000 1.462 604 H HN 0.566 nan 8.280 nan 0.000 0.480 605 R N 3.782 124.084 120.500 -0.331 0.000 3.322 605 R HA -0.302 4.037 4.340 -0.002 0.000 0.253 605 R C 0.527 176.779 176.300 -0.080 0.000 0.987 605 R CA 1.158 57.103 56.100 -0.259 0.000 0.666 605 R CB -1.486 28.546 30.300 -0.447 0.000 1.072 605 R HN 1.062 nan 8.270 nan 0.000 0.447 606 Q N -3.067 116.649 119.800 -0.141 0.000 2.139 606 Q HA -0.315 4.024 4.340 -0.002 0.000 0.176 606 Q C 0.072 175.781 176.000 -0.485 0.000 0.622 606 Q CA 2.132 57.746 55.803 -0.314 0.000 1.479 606 Q CB -0.996 27.476 28.738 -0.442 0.000 1.676 606 Q HN 0.595 nan 8.270 nan 0.000 0.778 607 F N -1.104 118.794 119.950 -0.088 0.000 2.724 607 F HA 0.545 5.070 4.527 -0.002 0.000 0.310 607 F C 0.521 176.310 175.800 -0.019 0.000 1.107 607 F CA 0.265 58.237 58.000 -0.047 0.000 1.218 607 F CB 1.324 40.301 39.000 -0.038 0.000 1.042 607 F HN 0.064 nan 8.300 nan 0.000 0.540 608 A N 0.951 123.832 122.820 0.100 0.000 2.455 608 A HA 0.844 5.163 4.320 -0.002 0.000 0.300 608 A C -1.095 176.480 177.584 -0.015 0.000 1.040 608 A CA -0.424 51.672 52.037 0.098 0.000 0.697 608 A CB 1.307 20.447 19.000 0.233 0.000 1.265 608 A HN 0.170 nan 8.150 nan 0.000 0.407 609 I N 2.052 122.566 120.570 -0.094 0.000 2.499 609 I HA 0.414 4.583 4.170 -0.002 0.000 0.288 609 I C -0.974 175.001 176.117 -0.238 0.000 1.048 609 I CA -0.998 60.134 61.300 -0.279 0.000 1.062 609 I CB 2.321 40.017 38.000 -0.507 0.000 1.238 609 I HN 0.322 nan 8.210 nan 0.000 0.426 610 V N 6.657 126.387 119.914 -0.307 0.000 2.347 610 V HA 0.489 4.608 4.120 -0.002 0.000 0.280 610 V C -0.478 175.550 176.094 -0.110 0.000 1.021 610 V CA -0.535 61.545 62.300 -0.366 0.000 0.847 610 V CB 0.765 32.274 31.823 -0.522 0.000 0.990 610 V HN 0.574 nan 8.190 nan 0.000 0.444 611 F N 2.442 122.310 119.950 -0.137 0.000 2.620 611 F HA 0.815 5.341 4.527 -0.002 0.000 0.320 611 F C -0.597 175.287 175.800 0.141 0.000 1.069 611 F CA -1.433 56.630 58.000 0.105 0.000 0.953 611 F CB 1.737 40.888 39.000 0.253 0.000 1.322 611 F HN 0.181 nan 8.300 nan 0.000 0.479 612 K N 1.544 122.091 120.400 0.245 0.000 2.138 612 K HA 0.409 4.728 4.320 -0.002 0.000 0.263 612 K C -0.074 176.677 176.600 0.251 0.000 0.965 612 K CA -0.712 55.635 56.287 0.099 0.000 0.868 612 K CB 1.894 34.465 32.500 0.117 0.000 1.083 612 K HN 0.943 nan 8.250 nan 0.000 0.443 613 T N 0.092 114.687 114.554 0.069 0.000 2.701 613 T HA 0.275 4.624 4.350 -0.002 0.000 0.303 613 T C -2.143 172.575 174.700 0.029 0.000 1.030 613 T CA -0.933 61.161 62.100 -0.010 0.000 1.010 613 T CB 0.813 69.522 68.868 -0.264 0.000 1.007 613 T HN 0.359 nan 8.240 nan 0.000 0.532 614 P HA 0.405 nan 4.420 nan 0.000 0.291 614 P C -1.326 176.049 177.300 0.125 0.000 1.304 614 P CA -1.103 62.042 63.100 0.075 0.000 0.929 614 P CB 1.481 33.240 31.700 0.099 0.000 1.317 615 K N 0.865 121.331 120.400 0.110 0.000 2.350 615 K HA 0.071 4.390 4.320 -0.002 0.000 0.279 615 K C -0.248 176.352 176.600 0.001 0.000 1.027 615 K CA -0.189 56.128 56.287 0.050 0.000 0.969 615 K CB 0.001 32.526 32.500 0.041 0.000 0.954 615 K HN 0.390 nan 8.250 nan 0.000 0.474 616 Y N 3.541 123.512 120.300 -0.548 0.000 2.262 616 Y HA -0.019 4.530 4.550 -0.002 0.000 0.368 616 Y C 1.664 177.109 175.900 -0.758 0.000 1.352 616 Y CA 0.245 57.666 58.100 -1.132 0.000 1.760 616 Y CB 0.481 37.879 38.460 -1.769 0.000 1.627 616 Y HN 0.769 nan 8.280 nan 0.000 0.606 617 K N 0.093 118.916 120.400 -2.628 0.000 2.001 617 K HA -0.248 4.071 4.320 -0.002 0.000 0.223 617 K C -0.687 175.481 176.600 -0.718 0.000 1.055 617 K CA 2.420 57.620 56.287 -1.812 0.000 0.965 617 K CB -0.588 30.649 32.500 -2.105 0.000 0.730 617 K HN 0.847 nan 8.250 nan 0.000 0.449 618 D N -1.978 118.139 120.400 -0.471 0.000 2.896 618 D HA 0.108 4.747 4.640 -0.002 0.000 0.241 618 D C 0.488 176.744 176.300 -0.074 0.000 1.188 618 D CA -0.572 53.313 54.000 -0.191 0.000 0.879 618 D CB 2.075 42.788 40.800 -0.145 0.000 1.553 618 D HN -0.010 nan 8.370 nan 0.000 0.515 619 V N 0.767 120.646 119.914 -0.059 0.000 3.186 619 V HA -0.036 4.083 4.120 -0.002 0.000 0.270 619 V C -0.140 175.949 176.094 -0.009 0.000 1.149 619 V CA 0.740 63.026 62.300 -0.024 0.000 1.160 619 V CB -1.361 30.454 31.823 -0.014 0.000 0.758 619 V HN 0.519 nan 8.190 nan 0.000 0.516 620 N N 2.196 120.886 118.700 -0.016 0.000 2.801 620 N HA 0.610 5.349 4.740 -0.002 0.000 0.235 620 N C -1.022 174.484 175.510 -0.007 0.000 1.069 620 N CA -0.256 52.788 53.050 -0.009 0.000 0.946 620 N CB 0.982 39.461 38.487 -0.014 0.000 1.212 620 N HN 0.252 nan 8.380 nan 0.000 0.509 621 I N 1.783 122.352 120.570 -0.001 0.000 2.534 621 I HA 0.084 4.253 4.170 -0.002 0.000 0.286 621 I C 1.424 177.540 176.117 -0.000 0.000 1.094 621 I CA -0.470 60.828 61.300 -0.004 0.000 1.055 621 I CB 1.624 39.616 38.000 -0.013 0.000 1.225 621 I HN 0.451 nan 8.210 nan 0.000 0.435 622 T N 1.936 116.488 114.554 -0.002 0.000 3.072 622 T HA -0.002 4.347 4.350 -0.002 0.000 0.266 622 T C 0.687 175.386 174.700 -0.002 0.000 1.127 622 T CA 0.844 62.944 62.100 -0.000 0.000 1.107 622 T CB 0.372 69.239 68.868 -0.003 0.000 0.910 622 T HN 0.521 nan 8.240 nan 0.000 0.513 623 K N 2.039 122.434 120.400 -0.007 0.000 2.427 623 K HA 0.431 4.750 4.320 -0.002 0.000 0.252 623 K C -2.925 173.662 176.600 -0.021 0.000 0.931 623 K CA -2.760 53.521 56.287 -0.011 0.000 0.793 623 K CB 1.818 34.310 32.500 -0.014 0.000 1.211 623 K HN -0.085 nan 8.250 nan 0.000 0.426 624 P HA -0.094 nan 4.420 nan 0.000 0.259 624 P C -1.159 176.098 177.300 -0.072 0.000 1.163 624 P CA 0.179 63.276 63.100 -0.004 0.000 0.760 624 P CB 0.678 32.392 31.700 0.023 0.000 0.762 625 A N 3.410 126.134 122.820 -0.160 0.000 2.324 625 A HA 0.572 4.891 4.320 -0.002 0.000 0.330 625 A C -0.025 177.437 177.584 -0.203 0.000 1.165 625 A CA -0.474 51.392 52.037 -0.285 0.000 0.813 625 A CB 0.893 19.435 19.000 -0.763 0.000 1.197 625 A HN 0.434 nan 8.150 nan 0.000 0.484 626 S N 0.699 116.307 115.700 -0.153 0.000 2.596 626 S HA 0.549 5.018 4.470 -0.002 0.000 0.318 626 S C 0.183 174.661 174.600 -0.205 0.000 1.097 626 S CA -0.382 57.740 58.200 -0.131 0.000 1.080 626 S CB 0.977 64.094 63.200 -0.139 0.000 0.991 626 S HN 1.298 nan 8.310 nan 0.000 0.471 627 V N 0.997 120.858 119.914 -0.088 0.000 3.485 627 V HA 0.846 4.965 4.120 -0.002 0.000 0.293 627 V C -1.238 174.612 176.094 -0.407 0.000 1.253 627 V CA -0.651 61.573 62.300 -0.127 0.000 0.991 627 V CB 0.725 32.849 31.823 0.501 0.000 1.252 627 V HN 0.546 nan 8.190 nan 0.000 0.473 628 F N -1.141 118.803 119.950 -0.011 0.000 2.599 628 F HA 0.837 5.363 4.527 -0.001 0.000 0.311 628 F C -0.303 175.546 175.800 0.082 0.000 1.076 628 F CA -0.969 56.998 58.000 -0.055 0.000 0.937 628 F CB 2.146 40.916 39.000 -0.383 0.000 1.282 628 F HN 0.432 nan 8.300 nan 0.000 0.460 629 V N 1.444 121.524 119.914 0.277 0.000 2.680 629 V HA 0.741 4.860 4.120 -0.002 0.000 0.309 629 V C -1.104 175.000 176.094 0.017 0.000 1.052 629 V CA -0.874 61.346 62.300 -0.133 0.000 0.908 629 V CB 1.677 33.252 31.823 -0.413 0.000 1.001 629 V HN 0.769 nan 8.190 nan 0.000 0.431 630 Q N 2.870 122.612 119.800 -0.096 0.000 2.268 630 Q HA 0.688 5.027 4.340 -0.002 0.000 0.266 630 Q C -1.524 174.397 176.000 -0.132 0.000 1.006 630 Q CA -0.902 54.859 55.803 -0.069 0.000 0.824 630 Q CB 2.205 30.903 28.738 -0.067 0.000 1.306 630 Q HN 0.498 nan 8.270 nan 0.000 0.424 631 L N 2.165 123.330 121.223 -0.096 0.000 2.479 631 L HA 0.375 4.714 4.340 -0.002 0.000 0.270 631 L C -0.321 176.508 176.870 -0.069 0.000 1.236 631 L CA 0.952 55.742 54.840 -0.084 0.000 0.823 631 L CB 0.568 42.593 42.059 -0.056 0.000 1.098 631 L HN 0.884 nan 8.230 nan 0.000 0.500 632 R N 2.040 122.516 120.500 -0.040 0.000 2.522 632 R HA 0.363 4.702 4.340 -0.002 0.000 0.273 632 R C -1.285 175.002 176.300 -0.021 0.000 1.133 632 R CA -0.548 55.534 56.100 -0.030 0.000 0.969 632 R CB 0.778 31.077 30.300 -0.002 0.000 1.235 632 R HN 0.595 nan 8.270 nan 0.000 0.433 633 R N 3.934 124.411 120.500 -0.038 0.000 2.216 633 R HA 0.199 4.538 4.340 -0.002 0.000 0.332 633 R C 0.235 176.505 176.300 -0.050 0.000 1.056 633 R CA -0.192 55.880 56.100 -0.047 0.000 0.901 633 R CB 0.759 31.023 30.300 -0.061 0.000 1.039 633 R HN 0.758 nan 8.270 nan 0.000 0.456 634 K N 1.083 121.450 120.400 -0.054 0.000 2.063 634 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 634 K C 1.971 178.529 176.600 -0.070 0.000 1.048 634 K CA 2.061 58.306 56.287 -0.071 0.000 0.928 634 K CB -0.024 32.423 32.500 -0.087 0.000 0.713 634 K HN 0.622 nan 8.250 nan 0.000 0.442 635 S N 2.083 117.742 115.700 -0.068 0.000 2.348 635 S HA -0.171 4.298 4.470 -0.002 0.000 0.221 635 S C 1.523 176.083 174.600 -0.065 0.000 1.033 635 S CA 1.748 59.908 58.200 -0.067 0.000 1.010 635 S CB -0.424 62.733 63.200 -0.072 0.000 0.891 635 S HN 0.434 nan 8.310 nan 0.000 0.442 636 D N 0.281 120.639 120.400 -0.071 0.000 2.369 636 D HA 0.347 4.986 4.640 -0.002 0.000 0.211 636 D C 0.804 177.074 176.300 -0.050 0.000 1.077 636 D CA -0.092 53.869 54.000 -0.065 0.000 0.842 636 D CB -0.299 40.447 40.800 -0.090 0.000 0.947 636 D HN 0.372 nan 8.370 nan 0.000 0.509 637 L N -0.836 120.357 121.223 -0.051 0.000 4.696 637 L HA -0.228 4.111 4.340 -0.002 0.000 0.425 637 L C -0.029 176.814 176.870 -0.045 0.000 1.115 637 L CA 0.375 55.188 54.840 -0.044 0.000 0.996 637 L CB -1.526 40.510 42.059 -0.038 0.000 2.077 637 L HN 0.070 nan 8.230 nan 0.000 0.792 638 E N 0.481 120.653 120.200 -0.047 0.000 2.366 638 E HA 0.283 4.632 4.350 -0.002 0.000 0.266 638 E C 1.052 177.623 176.600 -0.048 0.000 1.015 638 E CA 0.762 57.138 56.400 -0.041 0.000 0.906 638 E CB 0.678 30.353 29.700 -0.041 0.000 0.979 638 E HN 0.281 nan 8.360 nan 0.000 0.443 639 T N 0.597 115.120 114.554 -0.053 0.000 2.847 639 T HA 0.674 5.023 4.350 -0.002 0.000 0.237 639 T C -0.022 174.647 174.700 -0.052 0.000 1.049 639 T CA 0.063 62.122 62.100 -0.068 0.000 1.107 639 T CB 0.329 69.132 68.868 -0.107 0.000 2.638 639 T HN 0.607 nan 8.240 nan 0.000 0.487 640 S N -1.208 114.459 115.700 -0.056 0.000 2.597 640 S HA 0.345 4.814 4.470 -0.002 0.000 0.274 640 S C -1.543 173.040 174.600 -0.028 0.000 1.132 640 S CA -1.089 57.092 58.200 -0.033 0.000 0.835 640 S CB 0.619 63.803 63.200 -0.027 0.000 1.092 640 S HN 0.753 nan 8.310 nan 0.000 0.457 641 E N 2.645 122.836 120.200 -0.016 0.000 2.585 641 E HA 0.164 4.513 4.350 -0.002 0.000 0.252 641 E C -1.925 174.667 176.600 -0.014 0.000 0.981 641 E CA -0.695 55.693 56.400 -0.019 0.000 0.943 641 E CB 0.147 29.842 29.700 -0.009 0.000 0.923 641 E HN 0.413 nan 8.360 nan 0.000 0.486 642 P HA 0.209 nan 4.420 nan 0.000 0.278 642 P C -0.891 176.421 177.300 0.019 0.000 1.258 642 P CA -0.592 62.521 63.100 0.021 0.000 0.811 642 P CB 1.084 32.826 31.700 0.070 0.000 1.063 643 K N 1.531 121.994 120.400 0.106 0.000 2.207 643 K HA 0.516 4.835 4.320 -0.002 0.000 0.255 643 K C -2.364 174.416 176.600 0.301 0.000 0.941 643 K CA -2.598 53.781 56.287 0.152 0.000 0.825 643 K CB 1.027 33.615 32.500 0.147 0.000 1.119 643 K HN 0.319 nan 8.250 nan 0.000 0.430 644 P HA 0.240 nan 4.420 nan 0.000 0.281 644 P C -1.102 176.373 177.300 0.293 0.000 1.249 644 P CA -0.305 63.066 63.100 0.452 0.000 0.810 644 P CB 0.784 32.704 31.700 0.367 0.000 1.008 645 F N 1.341 121.360 119.950 0.116 0.000 2.654 645 F HA 0.581 5.107 4.527 -0.002 0.000 0.334 645 F C -0.738 175.025 175.800 -0.061 0.000 1.078 645 F CA -1.034 56.994 58.000 0.047 0.000 0.986 645 F CB 1.898 40.963 39.000 0.107 0.000 1.362 645 F HN 0.098 nan 8.300 nan 0.000 0.498 646 L N 3.918 124.970 121.223 -0.284 0.000 2.489 646 L HA 0.296 4.635 4.340 -0.002 0.000 0.257 646 L C -1.505 175.307 176.870 -0.097 0.000 1.215 646 L CA -0.543 54.220 54.840 -0.128 0.000 0.915 646 L CB 0.287 42.275 42.059 -0.118 0.000 1.146 646 L HN 0.633 nan 8.230 nan 0.000 0.494 647 Y N 3.400 123.639 120.300 -0.102 0.000 2.577 647 Y HA -0.051 4.498 4.550 -0.002 0.000 0.340 647 Y C 0.543 176.286 175.900 -0.261 0.000 1.238 647 Y CA 0.266 58.190 58.100 -0.293 0.000 1.905 647 Y CB -1.130 36.945 38.460 -0.641 0.000 1.790 647 Y HN 0.401 nan 8.280 nan 0.000 0.422 648 Y N 1.688 122.007 120.300 0.031 0.000 2.426 648 Y HA 0.387 4.936 4.550 -0.002 0.000 0.344 648 Y C -2.110 173.791 175.900 0.001 0.000 1.256 648 Y CA -3.959 54.134 58.100 -0.011 0.000 1.451 648 Y CB -0.641 37.807 38.460 -0.019 0.000 1.342 648 Y HN 0.250 nan 8.280 nan 0.000 0.600 649 P HA -0.021 nan 4.420 nan 0.000 0.276 649 P C -0.364 177.037 177.300 0.167 0.000 1.264 649 P CA -0.155 63.021 63.100 0.127 0.000 0.815 649 P CB 0.517 32.259 31.700 0.070 0.000 1.121 650 E N 0.000 120.257 120.200 0.095 0.000 2.725 650 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 650 E CA 0.000 56.452 56.400 0.087 0.000 0.976 650 E CB 0.000 29.732 29.700 0.054 0.000 0.812 650 E HN 0.000 nan 8.360 nan 0.000 0.440