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 2ch4_1_B DATA FIRST_RESID 353 DATA SEQUENCE SHMVPISFVF NRFPRMVRDL AKKMNKEVNF IMRGEDTELD RTFVEEIGEP DATA SEQUENCE LLHLLRNAID HGIEPKEERI AKGKPPIGTL ILSARHEGNN VVIEVEDDGR DATA SEQUENCE GIDKEKIIRK AIEKGLIDES KAATLSDQEI LNFLFVPGFS XXXXXXXXXX DATA SEQUENCE XXXXMDVVKN VVESLNGSIS IESEKDKGTK VTIRLPLTLA IIQALLVKVN DATA SEQUENCE NLVYAIPIAN IDTILSISKE DIQRVQDRDV IVIRGEVIPV YRLWEVLQIE DATA SEQUENCE HKEELEEMEA VIVRVGNRKY GIVVDDLLGQ DDIVIKSLGK VFSEVKEFSG DATA SEQUENCE AAILGDGSIA LIINVSGIV 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 353 S HA 0.000 nan 4.470 nan 0.000 0.327 353 S C 0.000 174.517 174.600 -0.138 0.000 1.055 353 S CA 0.000 58.149 58.200 -0.084 0.000 1.107 353 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 354 H N -0.325 118.712 119.070 -0.055 0.000 2.408 354 H HA 0.526 5.082 4.556 0.001 0.000 0.271 354 H C 0.189 175.459 175.328 -0.096 0.000 0.957 354 H CA 0.035 56.043 56.048 -0.066 0.000 1.170 354 H CB 0.440 30.168 29.762 -0.057 0.000 1.458 354 H HN 0.194 nan 8.280 nan 0.000 0.491 355 M N 1.482 121.108 119.600 0.044 0.000 2.409 355 M HA 0.362 4.842 4.480 0.000 0.000 0.329 355 M C -0.902 175.327 176.300 -0.119 0.000 1.180 355 M CA -0.588 54.682 55.300 -0.050 0.000 1.053 355 M CB 2.360 34.925 32.600 -0.058 0.000 1.586 355 M HN -0.126 nan 8.290 nan 0.000 0.461 356 V N 3.507 123.320 119.914 -0.168 0.000 2.668 356 V HA 0.349 4.469 4.120 0.000 0.000 0.304 356 V C -2.174 173.810 176.094 -0.182 0.000 1.071 356 V CA -1.483 60.635 62.300 -0.304 0.000 0.894 356 V CB 2.342 33.840 31.823 -0.541 0.000 1.008 356 V HN 0.691 nan 8.190 nan 0.000 0.425 357 P HA 0.015 nan 4.420 nan 0.000 0.264 357 P C 1.037 178.415 177.300 0.131 0.000 1.173 357 P CA 0.411 63.545 63.100 0.057 0.000 0.761 357 P CB 1.346 33.123 31.700 0.129 0.000 0.794 358 I N 2.239 122.932 120.570 0.206 0.000 2.567 358 I HA -0.280 3.890 4.170 0.000 0.000 0.257 358 I C 2.358 178.762 176.117 0.479 0.000 1.184 358 I CA 1.645 63.114 61.300 0.281 0.000 1.451 358 I CB -0.167 38.068 38.000 0.391 0.000 1.089 358 I HN 0.468 nan 8.210 nan 0.000 0.441 359 S N 1.390 117.433 115.700 0.572 0.000 2.393 359 S HA -0.364 4.106 4.470 0.000 0.000 0.235 359 S C 1.940 176.844 174.600 0.506 0.000 1.061 359 S CA 1.881 60.455 58.200 0.623 0.000 1.129 359 S CB -1.429 62.000 63.200 0.381 0.000 1.011 359 S HN 0.463 nan 8.310 nan 0.000 0.436 360 F N 1.368 121.398 119.950 0.133 0.000 2.118 360 F HA -0.201 4.326 4.527 0.000 0.000 0.297 360 F C 2.714 178.481 175.800 -0.056 0.000 1.061 360 F CA 1.358 59.378 58.000 0.033 0.000 1.268 360 F CB -1.098 37.908 39.000 0.009 0.000 1.019 360 F HN 0.259 nan 8.300 nan 0.000 0.492 361 V N -0.479 119.436 119.914 0.003 0.000 2.302 361 V HA -0.231 3.890 4.120 0.000 0.000 0.243 361 V C 2.114 178.025 176.094 -0.305 0.000 1.036 361 V CA 1.724 63.879 62.300 -0.242 0.000 1.020 361 V CB -0.420 31.177 31.823 -0.377 0.000 0.657 361 V HN 0.197 nan 8.190 nan 0.000 0.453 362 F N 1.116 121.192 119.950 0.210 0.000 2.407 362 F HA 0.035 4.562 4.527 0.000 0.000 0.299 362 F C 2.018 177.889 175.800 0.118 0.000 1.097 362 F CA 1.049 59.273 58.000 0.375 0.000 1.422 362 F CB -1.706 37.556 39.000 0.436 0.000 1.067 362 F HN 0.217 nan 8.300 nan 0.000 0.539 363 N N 1.449 120.275 118.700 0.211 0.000 2.049 363 N HA -0.253 4.487 4.740 0.000 0.000 0.198 363 N C 1.717 177.238 175.510 0.017 0.000 1.030 363 N CA 2.164 55.269 53.050 0.091 0.000 0.870 363 N CB -0.496 37.982 38.487 -0.015 0.000 1.045 363 N HN 0.456 nan 8.380 nan 0.000 0.434 364 R N -0.936 119.476 120.500 -0.147 0.000 2.323 364 R HA 0.092 4.432 4.340 0.000 0.000 0.198 364 R C 0.949 177.167 176.300 -0.138 0.000 0.988 364 R CA 0.582 56.574 56.100 -0.181 0.000 1.041 364 R CB -0.338 29.794 30.300 -0.280 0.000 0.926 364 R HN 0.126 nan 8.270 nan 0.000 0.476 365 F N 2.425 122.420 119.950 0.074 0.000 2.094 365 F HA 0.102 4.630 4.527 0.000 0.000 0.291 365 F C -0.520 175.272 175.800 -0.013 0.000 1.109 365 F CA -0.146 57.871 58.000 0.028 0.000 1.221 365 F CB -1.495 37.543 39.000 0.064 0.000 1.014 365 F HN -0.037 nan 8.300 nan 0.000 0.473 366 P HA -0.180 nan 4.420 nan 0.000 0.222 366 P C 1.401 178.824 177.300 0.205 0.000 1.142 366 P CA 1.391 64.698 63.100 0.344 0.000 0.788 366 P CB -0.006 32.003 31.700 0.515 0.000 0.767 367 R N 0.319 120.901 120.500 0.138 0.000 2.052 367 R HA 0.049 4.389 4.340 0.000 0.000 0.224 367 R C 2.593 178.930 176.300 0.062 0.000 1.165 367 R CA 1.614 57.765 56.100 0.085 0.000 0.939 367 R CB -1.301 29.029 30.300 0.050 0.000 0.834 367 R HN 0.339 nan 8.270 nan 0.000 0.435 368 M N 0.416 120.051 119.600 0.057 0.000 2.435 368 M HA -0.055 4.426 4.480 0.000 0.000 0.262 368 M C 1.795 178.104 176.300 0.014 0.000 1.065 368 M CA 1.411 56.736 55.300 0.041 0.000 1.076 368 M CB -0.551 32.088 32.600 0.064 0.000 1.403 368 M HN -0.187 nan 8.290 nan 0.000 0.454 369 V N 1.938 121.844 119.914 -0.013 0.000 2.970 369 V HA -0.183 3.938 4.120 0.000 0.000 0.260 369 V C 2.810 178.902 176.094 -0.004 0.000 1.100 369 V CA 1.998 64.244 62.300 -0.090 0.000 1.122 369 V CB -1.136 30.496 31.823 -0.318 0.000 0.721 369 V HN 0.649 nan 8.190 nan 0.000 0.483 370 R N 0.165 120.688 120.500 0.039 0.000 2.090 370 R HA -0.037 4.303 4.340 0.000 0.000 0.219 370 R C 1.692 178.008 176.300 0.027 0.000 1.100 370 R CA 1.535 57.665 56.100 0.050 0.000 0.991 370 R CB -0.624 29.714 30.300 0.064 0.000 0.893 370 R HN 0.353 nan 8.270 nan 0.000 0.443 371 D N 1.535 121.948 120.400 0.020 0.000 2.087 371 D HA -0.093 4.547 4.640 0.000 0.000 0.192 371 D C 2.099 178.400 176.300 0.002 0.000 0.993 371 D CA 1.730 55.736 54.000 0.011 0.000 0.828 371 D CB -0.122 40.684 40.800 0.010 0.000 0.968 371 D HN 0.143 nan 8.370 nan 0.000 0.448 372 L N 0.167 121.387 121.223 -0.005 0.000 2.191 372 L HA -0.111 4.229 4.340 0.000 0.000 0.212 372 L C 2.284 179.144 176.870 -0.016 0.000 1.103 372 L CA 0.903 55.734 54.840 -0.016 0.000 0.769 372 L CB -0.551 41.491 42.059 -0.029 0.000 0.908 372 L HN 0.031 nan 8.230 nan 0.000 0.438 373 A N -0.019 122.797 122.820 -0.007 0.000 2.172 373 A HA -0.116 4.204 4.320 0.000 0.000 0.216 373 A C 1.993 179.579 177.584 0.002 0.000 1.154 373 A CA 1.035 53.072 52.037 0.000 0.000 0.701 373 A CB -0.225 18.785 19.000 0.017 0.000 0.789 373 A HN 0.357 nan 8.150 nan 0.000 0.465 374 K N -1.070 119.331 120.400 0.002 0.000 2.397 374 K HA 0.159 4.480 4.320 0.000 0.000 0.202 374 K C 1.346 177.944 176.600 -0.004 0.000 1.022 374 K CA 0.137 56.425 56.287 0.002 0.000 1.141 374 K CB 0.388 32.891 32.500 0.006 0.000 0.857 374 K HN 0.400 nan 8.250 nan 0.000 0.514 375 K N 0.420 120.815 120.400 -0.009 0.000 2.494 375 K HA 0.213 4.533 4.320 0.000 0.000 0.201 375 K C 1.410 177.999 176.600 -0.019 0.000 1.338 375 K CA -0.009 56.270 56.287 -0.013 0.000 0.935 375 K CB 0.393 32.884 32.500 -0.016 0.000 1.514 375 K HN -0.027 nan 8.250 nan 0.000 0.490 376 M N 2.191 121.776 119.600 -0.025 0.000 2.700 376 M HA -0.043 4.437 4.480 0.000 0.000 0.249 376 M C 0.025 176.310 176.300 -0.024 0.000 1.082 376 M CA 0.426 55.706 55.300 -0.033 0.000 1.077 376 M CB -0.498 32.074 32.600 -0.045 0.000 1.477 376 M HN 0.229 nan 8.290 nan 0.000 0.529 377 N N 3.143 121.833 118.700 -0.016 0.000 2.614 377 N HA -0.170 4.571 4.740 0.000 0.000 0.276 377 N C -1.360 174.146 175.510 -0.008 0.000 1.119 377 N CA 1.084 54.129 53.050 -0.009 0.000 0.742 377 N CB -0.300 38.181 38.487 -0.009 0.000 0.900 377 N HN 0.494 nan 8.380 nan 0.000 0.549 378 K N 1.128 121.526 120.400 -0.004 0.000 2.551 378 K HA 0.311 4.631 4.320 0.000 0.000 0.269 378 K C -0.960 175.646 176.600 0.010 0.000 0.949 378 K CA -0.715 55.572 56.287 0.000 0.000 0.849 378 K CB 1.418 33.915 32.500 -0.005 0.000 1.411 378 K HN 0.154 nan 8.250 nan 0.000 0.432 379 E N 1.844 122.053 120.200 0.015 0.000 2.109 379 E HA 0.292 4.642 4.350 0.000 0.000 0.278 379 E C -0.818 175.803 176.600 0.035 0.000 0.954 379 E CA -0.889 55.526 56.400 0.025 0.000 0.779 379 E CB 1.618 31.331 29.700 0.021 0.000 1.093 379 E HN 0.326 nan 8.360 nan 0.000 0.401 380 V N 1.007 120.953 119.914 0.054 0.000 2.487 380 V HA 0.483 4.603 4.120 0.000 0.000 0.298 380 V C -0.640 175.526 176.094 0.120 0.000 1.028 380 V CA -1.108 61.239 62.300 0.078 0.000 0.860 380 V CB 1.624 33.492 31.823 0.076 0.000 0.991 380 V HN 0.562 nan 8.190 nan 0.000 0.427 381 N N 4.829 123.591 118.700 0.104 0.000 2.457 381 N HA 0.586 5.326 4.740 0.000 0.000 0.250 381 N C -0.968 174.626 175.510 0.141 0.000 0.982 381 N CA -0.599 52.503 53.050 0.086 0.000 0.941 381 N CB 1.132 39.639 38.487 0.034 0.000 1.120 381 N HN 0.875 nan 8.380 nan 0.000 0.505 382 F N 3.393 123.346 119.950 0.005 0.000 2.532 382 F HA 0.697 5.224 4.527 0.000 0.000 0.321 382 F C -1.144 174.656 175.800 0.000 0.000 1.089 382 F CA -1.153 56.849 58.000 0.004 0.000 0.926 382 F CB 0.976 39.980 39.000 0.008 0.000 1.168 382 F HN 0.191 nan 8.300 nan 0.000 0.459 383 I N 5.368 125.917 120.570 -0.036 0.000 2.437 383 I HA 0.425 4.595 4.170 0.000 0.000 0.298 383 I C -0.491 175.634 176.117 0.014 0.000 0.984 383 I CA -0.841 60.376 61.300 -0.139 0.000 1.214 383 I CB 1.980 39.950 38.000 -0.050 0.000 1.365 383 I HN 0.796 nan 8.210 nan 0.000 0.469 384 M N 6.784 126.331 119.600 -0.089 0.000 1.996 384 M HA 0.401 4.881 4.480 0.000 0.000 0.268 384 M C -1.144 175.075 176.300 -0.135 0.000 0.888 384 M CA -0.375 54.909 55.300 -0.027 0.000 0.939 384 M CB 0.710 33.355 32.600 0.075 0.000 1.736 384 M HN 0.556 nan 8.290 nan 0.000 0.407 385 R N 1.504 121.933 120.500 -0.117 0.000 2.604 385 R HA 0.681 5.021 4.340 0.000 0.000 0.287 385 R C 0.559 176.785 176.300 -0.123 0.000 0.970 385 R CA 0.662 56.698 56.100 -0.107 0.000 0.946 385 R CB 1.648 31.914 30.300 -0.056 0.000 1.127 385 R HN 0.881 nan 8.270 nan 0.000 0.473 386 G N 2.530 111.275 108.800 -0.091 0.000 2.295 386 G HA2 -0.303 3.657 3.960 0.000 0.000 0.287 386 G HA3 -0.303 3.657 3.960 0.000 0.000 0.287 386 G C 0.122 174.973 174.900 -0.083 0.000 1.055 386 G CA 0.813 45.882 45.100 -0.052 0.000 0.922 386 G HN 0.808 nan 8.290 nan 0.000 0.503 387 E N 0.157 120.243 120.200 -0.190 0.000 2.301 387 E HA 0.224 4.575 4.350 0.000 0.000 0.195 387 E C 0.135 176.807 176.600 0.121 0.000 1.171 387 E CA 0.183 56.428 56.400 -0.259 0.000 1.142 387 E CB 0.069 29.392 29.700 -0.627 0.000 1.218 387 E HN 0.512 nan 8.360 nan 0.000 0.448 388 D N 0.523 120.993 120.400 0.115 0.000 2.846 388 D HA 0.097 4.737 4.640 0.000 0.000 0.279 388 D C -0.367 176.003 176.300 0.118 0.000 1.222 388 D CA -0.419 53.663 54.000 0.137 0.000 0.769 388 D CB 0.530 41.386 40.800 0.094 0.000 1.299 388 D HN -0.084 nan 8.370 nan 0.000 0.537 389 T N -0.438 114.205 114.554 0.149 0.000 2.861 389 T HA 0.452 4.803 4.350 0.000 0.000 0.265 389 T C -0.257 174.497 174.700 0.091 0.000 1.104 389 T CA -0.530 61.642 62.100 0.120 0.000 0.987 389 T CB 1.310 70.260 68.868 0.136 0.000 2.051 389 T HN 0.047 nan 8.240 nan 0.000 0.570 390 E N 1.790 122.026 120.200 0.060 0.000 2.448 390 E HA 0.374 4.724 4.350 0.000 0.000 0.288 390 E C -1.246 175.316 176.600 -0.064 0.000 0.936 390 E CA -0.292 56.110 56.400 0.004 0.000 0.809 390 E CB 1.354 31.056 29.700 0.004 0.000 1.408 390 E HN 0.594 nan 8.360 nan 0.000 0.393 391 L N -0.921 120.250 121.223 -0.088 0.000 2.333 391 L HA 0.709 5.049 4.340 0.000 0.000 0.263 391 L C 0.117 176.836 176.870 -0.252 0.000 1.014 391 L CA -0.992 53.724 54.840 -0.206 0.000 0.820 391 L CB 2.143 44.149 42.059 -0.089 0.000 1.352 391 L HN 0.084 nan 8.230 nan 0.000 0.421 392 D N 1.473 121.570 120.400 -0.505 0.000 2.443 392 D HA -0.007 4.633 4.640 0.000 0.000 0.239 392 D C 1.031 177.302 176.300 -0.048 0.000 1.136 392 D CA -0.069 53.746 54.000 -0.308 0.000 0.879 392 D CB 1.290 41.810 40.800 -0.466 0.000 1.195 392 D HN 0.788 nan 8.370 nan 0.000 0.443 393 R N 1.551 122.055 120.500 0.005 0.000 2.357 393 R HA -0.043 4.298 4.340 0.000 0.000 0.202 393 R C 1.070 177.434 176.300 0.107 0.000 1.047 393 R CA 0.671 56.785 56.100 0.023 0.000 1.034 393 R CB -0.241 30.032 30.300 -0.045 0.000 0.875 393 R HN 0.230 nan 8.270 nan 0.000 0.473 394 T N 0.607 115.281 114.554 0.200 0.000 2.978 394 T HA 0.046 4.397 4.350 0.000 0.000 0.262 394 T C 0.910 175.776 174.700 0.277 0.000 1.063 394 T CA 0.642 62.876 62.100 0.223 0.000 1.140 394 T CB -0.112 68.918 68.868 0.270 0.000 0.886 394 T HN 0.133 nan 8.240 nan 0.000 0.470 395 F N 1.746 121.699 119.950 0.005 0.000 2.365 395 F HA -0.005 4.522 4.527 0.000 0.000 0.300 395 F C 2.465 178.263 175.800 -0.003 0.000 1.090 395 F CA -0.150 57.849 58.000 -0.001 0.000 1.408 395 F CB -1.098 37.896 39.000 -0.009 0.000 1.060 395 F HN 0.068 nan 8.300 nan 0.000 0.534 396 V N -1.173 118.852 119.914 0.184 0.000 2.453 396 V HA -0.167 3.953 4.120 0.000 0.000 0.247 396 V C 2.194 178.329 176.094 0.069 0.000 1.048 396 V CA 1.951 64.308 62.300 0.095 0.000 1.049 396 V CB -0.747 31.118 31.823 0.070 0.000 0.672 396 V HN 0.228 nan 8.190 nan 0.000 0.457 397 E N 1.483 121.725 120.200 0.071 0.000 2.110 397 E HA -0.215 4.135 4.350 0.000 0.000 0.193 397 E C 2.054 178.674 176.600 0.034 0.000 0.988 397 E CA 2.231 58.660 56.400 0.048 0.000 0.804 397 E CB -0.446 29.283 29.700 0.049 0.000 0.745 397 E HN 0.804 nan 8.360 nan 0.000 0.458 398 E N -0.717 119.496 120.200 0.021 0.000 2.190 398 E HA 0.002 4.352 4.350 0.000 0.000 0.191 398 E C 1.243 177.843 176.600 -0.001 0.000 0.978 398 E CA 0.337 56.731 56.400 -0.009 0.000 0.839 398 E CB 0.067 29.724 29.700 -0.071 0.000 0.787 398 E HN 0.220 nan 8.360 nan 0.000 0.473 399 I N 1.056 121.637 120.570 0.019 0.000 3.686 399 I HA 0.033 4.204 4.170 0.000 0.000 0.308 399 I C 1.360 177.530 176.117 0.088 0.000 1.254 399 I CA 0.258 61.581 61.300 0.038 0.000 1.175 399 I CB -0.058 37.975 38.000 0.055 0.000 1.009 399 I HN 0.006 nan 8.210 nan 0.000 0.459 400 G N -0.095 108.763 108.800 0.097 0.000 2.524 400 G HA2 -0.148 3.812 3.960 0.000 0.000 0.210 400 G HA3 -0.148 3.812 3.960 0.000 0.000 0.210 400 G C 1.379 176.399 174.900 0.201 0.000 1.187 400 G CA 0.597 45.801 45.100 0.173 0.000 0.825 400 G HN 0.435 nan 8.290 nan 0.000 0.558 401 E N 1.439 121.712 120.200 0.121 0.000 2.012 401 E HA -0.101 4.249 4.350 0.000 0.000 0.197 401 E C 0.031 176.712 176.600 0.135 0.000 1.007 401 E CA 1.847 58.321 56.400 0.124 0.000 0.816 401 E CB -0.844 28.904 29.700 0.080 0.000 0.762 401 E HN 0.303 nan 8.360 nan 0.000 0.451 402 P HA -0.165 nan 4.420 nan 0.000 0.216 402 P C 1.316 178.659 177.300 0.071 0.000 1.150 402 P CA 1.332 64.451 63.100 0.032 0.000 0.843 402 P CB -0.042 31.651 31.700 -0.012 0.000 0.787 403 L N -1.778 119.488 121.223 0.071 0.000 2.044 403 L HA -0.129 4.212 4.340 0.000 0.000 0.205 403 L C 2.309 179.130 176.870 -0.081 0.000 1.075 403 L CA 0.914 55.752 54.840 -0.004 0.000 0.747 403 L CB -0.869 41.182 42.059 -0.013 0.000 0.903 403 L HN -0.005 nan 8.230 nan 0.000 0.435 404 L N -0.783 120.469 121.223 0.048 0.000 2.083 404 L HA -0.260 4.081 4.340 0.000 0.000 0.209 404 L C 2.636 179.541 176.870 0.058 0.000 1.083 404 L CA 1.793 56.669 54.840 0.060 0.000 0.752 404 L CB -0.868 41.388 42.059 0.328 0.000 0.899 404 L HN 0.291 nan 8.230 nan 0.000 0.433 405 H N -0.355 118.723 119.070 0.014 0.000 2.389 405 H HA -0.088 4.469 4.556 0.000 0.000 0.299 405 H C 2.094 177.423 175.328 0.001 0.000 1.081 405 H CA 1.868 57.927 56.048 0.017 0.000 1.345 405 H CB 0.033 29.816 29.762 0.035 0.000 1.393 405 H HN 0.389 nan 8.280 nan 0.000 0.520 406 L N 0.449 121.791 121.223 0.197 0.000 2.456 406 L HA -0.124 4.216 4.340 0.000 0.000 0.224 406 L C 2.437 179.321 176.870 0.022 0.000 1.148 406 L CA 0.220 55.132 54.840 0.121 0.000 0.825 406 L CB -0.095 42.001 42.059 0.061 0.000 0.937 406 L HN 0.229 nan 8.230 nan 0.000 0.450 407 L N -1.097 120.101 121.223 -0.042 0.000 2.102 407 L HA -0.108 4.233 4.340 0.000 0.000 0.202 407 L C 2.736 179.562 176.870 -0.074 0.000 1.076 407 L CA 0.786 55.568 54.840 -0.097 0.000 0.761 407 L CB -0.506 41.445 42.059 -0.180 0.000 0.921 407 L HN 0.197 nan 8.230 nan 0.000 0.444 408 R N 0.762 121.209 120.500 -0.088 0.000 2.088 408 R HA -0.194 4.146 4.340 0.000 0.000 0.232 408 R C 2.135 178.390 176.300 -0.076 0.000 1.136 408 R CA 1.955 57.990 56.100 -0.107 0.000 0.926 408 R CB -0.403 29.794 30.300 -0.173 0.000 0.837 408 R HN 0.351 nan 8.270 nan 0.000 0.429 409 N N 0.279 118.949 118.700 -0.050 0.000 2.182 409 N HA -0.224 4.516 4.740 0.000 0.000 0.192 409 N C 1.614 177.179 175.510 0.093 0.000 1.007 409 N CA 1.531 54.629 53.050 0.080 0.000 0.873 409 N CB -0.170 38.408 38.487 0.152 0.000 0.998 409 N HN 0.411 nan 8.380 nan 0.000 0.436 410 A N 0.510 123.353 122.820 0.038 0.000 1.933 410 A HA -0.115 4.205 4.320 0.000 0.000 0.218 410 A C 2.086 179.681 177.584 0.019 0.000 1.175 410 A CA 1.063 53.118 52.037 0.030 0.000 0.628 410 A CB -0.211 18.793 19.000 0.007 0.000 0.814 410 A HN 0.121 nan 8.150 nan 0.000 0.444 411 I N -0.359 120.203 120.570 -0.014 0.000 2.260 411 I HA -0.030 4.140 4.170 0.000 0.000 0.237 411 I C 1.745 177.824 176.117 -0.062 0.000 1.075 411 I CA 1.089 62.370 61.300 -0.033 0.000 1.376 411 I CB -0.831 37.139 38.000 -0.050 0.000 1.107 411 I HN 0.226 nan 8.210 nan 0.000 0.420 412 D N 0.453 120.770 120.400 -0.138 0.000 2.498 412 D HA -0.268 4.372 4.640 0.000 0.000 0.250 412 D C 1.608 177.749 176.300 -0.266 0.000 1.304 412 D CA 2.177 55.993 54.000 -0.308 0.000 1.093 412 D CB -0.340 40.078 40.800 -0.636 0.000 1.746 412 D HN 0.507 nan 8.370 nan 0.000 0.594 413 H N -1.174 117.888 119.070 -0.013 0.000 2.572 413 H HA 0.418 4.975 4.556 0.000 0.000 0.278 413 H C 1.128 176.452 175.328 -0.007 0.000 1.050 413 H CA 0.421 56.464 56.048 -0.007 0.000 1.168 413 H CB -0.363 29.397 29.762 -0.003 0.000 1.316 413 H HN 0.188 nan 8.280 nan 0.000 0.610 414 G N 0.505 109.357 108.800 0.086 0.000 2.487 414 G HA2 0.169 4.129 3.960 0.000 0.000 0.212 414 G HA3 0.169 4.129 3.960 0.000 0.000 0.212 414 G C 0.106 175.022 174.900 0.026 0.000 1.988 414 G CA -0.449 44.687 45.100 0.060 0.000 0.724 414 G HN 0.132 nan 8.290 nan 0.000 0.755 415 I N 2.751 123.329 120.570 0.012 0.000 2.742 415 I HA 0.098 4.268 4.170 0.000 0.000 0.287 415 I C -0.175 175.941 176.117 -0.001 0.000 1.186 415 I CA 0.035 61.339 61.300 0.007 0.000 1.417 415 I CB 0.007 38.009 38.000 0.003 0.000 1.377 415 I HN 0.348 nan 8.210 nan 0.000 0.556 416 E N 8.226 128.429 120.200 0.004 0.000 2.319 416 E HA 0.400 4.750 4.350 0.000 0.000 0.268 416 E C -2.279 174.320 176.600 -0.001 0.000 1.050 416 E CA -1.662 54.739 56.400 0.001 0.000 0.878 416 E CB 0.061 29.765 29.700 0.006 0.000 1.066 416 E HN 0.356 nan 8.360 nan 0.000 0.406 417 P HA -0.035 nan 4.420 nan 0.000 0.270 417 P C 0.155 177.455 177.300 0.001 0.000 1.227 417 P CA -0.127 62.971 63.100 -0.004 0.000 0.788 417 P CB 0.611 32.308 31.700 -0.006 0.000 0.926 418 K N 1.327 121.729 120.400 0.002 0.000 2.059 418 K HA -0.270 4.050 4.320 0.000 0.000 0.212 418 K C 1.747 178.349 176.600 0.003 0.000 1.050 418 K CA 2.377 58.666 56.287 0.004 0.000 0.927 418 K CB -0.355 32.147 32.500 0.004 0.000 0.714 418 K HN 0.603 nan 8.250 nan 0.000 0.447 419 E N 1.073 121.274 120.200 0.002 0.000 2.204 419 E HA -0.201 4.149 4.350 0.000 0.000 0.194 419 E C 1.759 178.360 176.600 0.002 0.000 0.989 419 E CA 1.434 57.835 56.400 0.002 0.000 0.824 419 E CB -0.177 29.524 29.700 0.001 0.000 0.756 419 E HN 0.436 nan 8.360 nan 0.000 0.477 420 E N 0.540 120.742 120.200 0.002 0.000 2.170 420 E HA -0.040 4.311 4.350 0.000 0.000 0.191 420 E C 2.050 178.653 176.600 0.005 0.000 0.981 420 E CA 0.337 56.739 56.400 0.003 0.000 0.830 420 E CB 0.111 29.813 29.700 0.003 0.000 0.775 420 E HN 0.212 nan 8.360 nan 0.000 0.470 421 R N 0.234 120.737 120.500 0.005 0.000 2.062 421 R HA -0.017 4.323 4.340 0.000 0.000 0.229 421 R C 2.474 178.777 176.300 0.006 0.000 1.128 421 R CA 1.283 57.387 56.100 0.006 0.000 0.960 421 R CB -0.237 30.068 30.300 0.007 0.000 0.855 421 R HN 0.240 nan 8.270 nan 0.000 0.432 422 I N 0.886 121.459 120.570 0.005 0.000 2.208 422 I HA -0.270 3.900 4.170 0.000 0.000 0.245 422 I C 2.464 178.583 176.117 0.004 0.000 1.097 422 I CA 1.366 62.669 61.300 0.005 0.000 1.363 422 I CB -0.442 37.560 38.000 0.004 0.000 1.051 422 I HN 0.196 nan 8.210 nan 0.000 0.413 423 A N 0.396 123.218 122.820 0.004 0.000 2.121 423 A HA -0.146 4.175 4.320 0.000 0.000 0.218 423 A C 2.173 179.760 177.584 0.004 0.000 1.154 423 A CA 1.265 53.304 52.037 0.004 0.000 0.679 423 A CB -0.349 18.653 19.000 0.003 0.000 0.795 423 A HN 0.385 nan 8.150 nan 0.000 0.458 424 K N -1.841 118.562 120.400 0.005 0.000 2.379 424 K HA 0.243 4.563 4.320 0.000 0.000 0.194 424 K C 0.938 177.541 176.600 0.005 0.000 1.031 424 K CA 0.494 56.785 56.287 0.006 0.000 1.037 424 K CB 0.204 32.708 32.500 0.007 0.000 0.824 424 K HN 0.602 nan 8.250 nan 0.000 0.516 425 G N 2.212 111.015 108.800 0.005 0.000 2.130 425 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 425 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 425 G C -0.439 174.464 174.900 0.005 0.000 0.999 425 G CA -0.066 45.037 45.100 0.005 0.000 0.686 425 G HN 0.210 nan 8.290 nan 0.000 0.515 426 K N -0.037 120.366 120.400 0.006 0.000 2.238 426 K HA 0.603 4.923 4.320 0.000 0.000 0.239 426 K C -2.665 173.939 176.600 0.007 0.000 0.987 426 K CA -2.329 53.962 56.287 0.007 0.000 0.857 426 K CB 1.625 34.130 32.500 0.008 0.000 1.154 426 K HN -0.067 nan 8.250 nan 0.000 0.439 427 P HA 0.013 nan 4.420 nan 0.000 0.265 427 P C -2.170 175.135 177.300 0.009 0.000 1.193 427 P CA -0.905 62.199 63.100 0.008 0.000 0.765 427 P CB 0.252 31.957 31.700 0.008 0.000 0.823 428 P HA -0.136 nan 4.420 nan 0.000 0.217 428 P C 0.156 177.463 177.300 0.011 0.000 1.151 428 P CA 1.406 64.511 63.100 0.008 0.000 0.849 428 P CB 0.040 31.744 31.700 0.007 0.000 0.787 429 I N -0.812 119.766 120.570 0.013 0.000 2.353 429 I HA 0.281 4.451 4.170 0.000 0.000 0.293 429 I C 1.198 177.328 176.117 0.021 0.000 0.992 429 I CA -0.903 60.408 61.300 0.018 0.000 1.268 429 I CB 1.405 39.417 38.000 0.020 0.000 1.387 429 I HN -0.113 nan 8.210 nan 0.000 0.478 430 G N 3.991 112.807 108.800 0.025 0.000 2.562 430 G HA2 0.497 4.457 3.960 0.000 0.000 0.275 430 G HA3 0.497 4.457 3.960 0.000 0.000 0.275 430 G C -0.472 174.452 174.900 0.040 0.000 1.196 430 G CA -0.150 44.966 45.100 0.028 0.000 0.908 430 G HN 0.523 nan 8.290 nan 0.000 0.524 431 T N -0.166 114.413 114.554 0.042 0.000 2.885 431 T HA 0.516 4.866 4.350 0.000 0.000 0.285 431 T C -1.089 173.653 174.700 0.071 0.000 1.019 431 T CA -0.273 61.860 62.100 0.055 0.000 1.010 431 T CB 1.720 70.611 68.868 0.038 0.000 1.022 431 T HN 0.378 nan 8.240 nan 0.000 0.466 432 L N 3.592 124.883 121.223 0.114 0.000 2.446 432 L HA 0.622 4.962 4.340 0.000 0.000 0.268 432 L C -1.481 175.494 176.870 0.174 0.000 0.975 432 L CA -0.403 54.514 54.840 0.127 0.000 0.848 432 L CB 0.788 42.924 42.059 0.129 0.000 1.225 432 L HN 0.651 nan 8.230 nan 0.000 0.410 433 I N 4.840 125.477 120.570 0.111 0.000 2.460 433 I HA 0.394 4.564 4.170 0.000 0.000 0.298 433 I C -0.972 175.204 176.117 0.099 0.000 0.989 433 I CA -0.901 60.462 61.300 0.105 0.000 1.173 433 I CB 2.027 40.062 38.000 0.058 0.000 1.338 433 I HN 0.443 nan 8.210 nan 0.000 0.456 434 L N 5.601 126.889 121.223 0.109 0.000 2.433 434 L HA 0.408 4.749 4.340 0.000 0.000 0.256 434 L C -0.172 176.744 176.870 0.075 0.000 1.063 434 L CA 0.128 55.029 54.840 0.102 0.000 0.922 434 L CB 0.798 42.945 42.059 0.147 0.000 1.238 434 L HN 0.487 nan 8.230 nan 0.000 0.466 435 S N 2.438 118.184 115.700 0.076 0.000 2.608 435 S HA 0.847 5.317 4.470 0.000 0.000 0.261 435 S C 0.033 174.702 174.600 0.115 0.000 1.314 435 S CA -0.023 58.218 58.200 0.067 0.000 0.992 435 S CB 1.246 64.481 63.200 0.059 0.000 0.935 435 S HN 0.901 nan 8.310 nan 0.000 0.564 436 A N 1.749 124.631 122.820 0.104 0.000 1.943 436 A HA 0.459 4.779 4.320 0.000 0.000 0.293 436 A C -0.299 177.355 177.584 0.116 0.000 1.143 436 A CA -0.936 51.193 52.037 0.153 0.000 0.916 436 A CB 0.404 19.570 19.000 0.277 0.000 1.297 436 A HN 0.825 nan 8.150 nan 0.000 0.372 437 R N 0.963 121.523 120.500 0.100 0.000 3.045 437 R HA 0.710 5.050 4.340 0.000 0.000 0.245 437 R C -0.782 175.589 176.300 0.118 0.000 1.333 437 R CA -0.882 55.280 56.100 0.103 0.000 1.036 437 R CB 0.793 31.145 30.300 0.086 0.000 1.340 437 R HN 0.431 nan 8.270 nan 0.000 0.488 438 H N 0.714 119.803 119.070 0.032 0.000 2.572 438 H HA 0.240 4.797 4.556 0.000 0.000 0.248 438 H C -1.225 174.114 175.328 0.019 0.000 1.397 438 H CA -0.386 55.676 56.048 0.023 0.000 1.319 438 H CB 0.364 30.135 29.762 0.015 0.000 1.452 438 H HN 0.673 nan 8.280 nan 0.000 0.535 439 E N 3.275 123.563 120.200 0.145 0.000 2.081 439 E HA 0.412 4.762 4.350 0.000 0.000 0.281 439 E C 0.766 177.433 176.600 0.111 0.000 0.986 439 E CA 0.220 56.697 56.400 0.128 0.000 0.796 439 E CB 0.283 30.023 29.700 0.068 0.000 1.085 439 E HN 0.929 nan 8.360 nan 0.000 0.398 440 G N 5.141 114.038 108.800 0.162 0.000 2.557 440 G HA2 -0.418 3.542 3.960 0.000 0.000 0.292 440 G HA3 -0.418 3.542 3.960 0.000 0.000 0.292 440 G C 0.640 175.629 174.900 0.149 0.000 1.162 440 G CA 0.538 45.709 45.100 0.119 0.000 0.964 440 G HN 0.687 nan 8.290 nan 0.000 0.541 441 N N 1.298 120.023 118.700 0.042 0.000 2.348 441 N HA 0.157 4.897 4.740 0.000 0.000 0.183 441 N C 0.159 175.595 175.510 -0.123 0.000 1.094 441 N CA 0.195 53.245 53.050 -0.001 0.000 0.885 441 N CB 0.244 38.736 38.487 0.009 0.000 1.065 441 N HN 0.526 nan 8.380 nan 0.000 0.472 442 N N 0.183 118.814 118.700 -0.114 0.000 2.476 442 N HA 0.319 5.059 4.740 0.000 0.000 0.276 442 N C -0.881 174.513 175.510 -0.193 0.000 1.204 442 N CA -0.533 52.445 53.050 -0.120 0.000 0.974 442 N CB 1.355 39.818 38.487 -0.040 0.000 1.204 442 N HN -0.251 nan 8.380 nan 0.000 0.543 443 V N 0.920 120.760 119.914 -0.125 0.000 2.383 443 V HA 0.332 4.452 4.120 0.000 0.000 0.275 443 V C -0.288 175.805 176.094 -0.001 0.000 1.036 443 V CA -0.720 61.526 62.300 -0.089 0.000 0.889 443 V CB 1.010 32.803 31.823 -0.051 0.000 0.985 443 V HN 0.348 nan 8.190 nan 0.000 0.459 444 V N 6.803 126.729 119.914 0.020 0.000 2.398 444 V HA 0.503 4.623 4.120 0.000 0.000 0.286 444 V C -0.071 176.068 176.094 0.075 0.000 1.026 444 V CA -0.374 61.954 62.300 0.046 0.000 0.868 444 V CB 1.704 33.551 31.823 0.040 0.000 0.982 444 V HN 0.670 nan 8.190 nan 0.000 0.443 445 I N 4.519 125.138 120.570 0.082 0.000 2.406 445 I HA 0.513 4.683 4.170 0.000 0.000 0.290 445 I C -0.112 176.055 176.117 0.084 0.000 0.999 445 I CA -0.388 60.975 61.300 0.105 0.000 1.124 445 I CB 1.784 39.854 38.000 0.117 0.000 1.289 445 I HN 0.621 nan 8.210 nan 0.000 0.441 446 E N 5.410 125.662 120.200 0.086 0.000 2.266 446 E HA 0.584 4.934 4.350 0.000 0.000 0.268 446 E C -1.363 175.274 176.600 0.062 0.000 0.879 446 E CA -0.812 55.628 56.400 0.066 0.000 0.762 446 E CB 3.386 33.120 29.700 0.057 0.000 1.199 446 E HN 0.211 nan 8.360 nan 0.000 0.422 447 V N 2.750 122.692 119.914 0.047 0.000 2.443 447 V HA 0.205 4.325 4.120 0.000 0.000 0.272 447 V C -0.617 175.496 176.094 0.032 0.000 1.002 447 V CA -0.579 61.741 62.300 0.033 0.000 0.840 447 V CB 1.071 32.902 31.823 0.013 0.000 1.042 447 V HN 0.605 nan 8.190 nan 0.000 0.446 448 E N 2.936 123.158 120.200 0.037 0.000 2.202 448 E HA 0.645 4.996 4.350 0.000 0.000 0.272 448 E C -1.188 175.432 176.600 0.034 0.000 0.951 448 E CA -0.675 55.745 56.400 0.033 0.000 0.813 448 E CB 2.383 32.103 29.700 0.033 0.000 1.151 448 E HN 0.880 nan 8.360 nan 0.000 0.398 449 D N -0.222 120.195 120.400 0.029 0.000 2.581 449 D HA 0.190 4.830 4.640 0.000 0.000 0.232 449 D C -0.973 175.341 176.300 0.025 0.000 1.143 449 D CA -0.818 53.199 54.000 0.029 0.000 0.881 449 D CB 1.123 41.938 40.800 0.025 0.000 1.500 449 D HN 0.279 nan 8.370 nan 0.000 0.458 450 D N 0.145 120.559 120.400 0.024 0.000 3.035 450 D HA 0.308 4.948 4.640 0.000 0.000 0.290 450 D C 0.705 177.016 176.300 0.019 0.000 1.360 450 D CA -0.677 53.335 54.000 0.020 0.000 0.862 450 D CB 0.239 41.050 40.800 0.019 0.000 1.078 450 D HN 0.477 nan 8.370 nan 0.000 0.487 451 G N 0.942 109.754 108.800 0.020 0.000 2.666 451 G HA2 0.120 4.080 3.960 0.000 0.000 0.207 451 G HA3 0.120 4.080 3.960 0.000 0.000 0.207 451 G C 1.044 175.956 174.900 0.020 0.000 1.481 451 G CA -0.524 44.588 45.100 0.020 0.000 1.071 451 G HN 0.283 nan 8.290 nan 0.000 0.572 452 R N -0.882 119.632 120.500 0.024 0.000 2.189 452 R HA 0.324 4.664 4.340 0.000 0.000 0.218 452 R C 1.115 177.427 176.300 0.020 0.000 1.074 452 R CA 0.793 56.906 56.100 0.023 0.000 0.991 452 R CB -0.695 29.623 30.300 0.029 0.000 0.883 452 R HN 1.379 nan 8.270 nan 0.000 0.457 453 G N 1.231 110.044 108.800 0.022 0.000 2.781 453 G HA2 -0.161 3.799 3.960 0.000 0.000 0.683 453 G HA3 -0.161 3.799 3.960 0.000 0.000 0.683 453 G C -0.439 174.463 174.900 0.004 0.000 1.390 453 G CA -0.409 44.698 45.100 0.011 0.000 0.850 453 G HN 0.150 nan 8.290 nan 0.000 0.557 454 I N 0.740 121.300 120.570 -0.016 0.000 2.648 454 I HA 0.110 4.280 4.170 0.000 0.000 0.284 454 I C 0.692 176.796 176.117 -0.021 0.000 1.153 454 I CA -0.089 61.189 61.300 -0.037 0.000 1.426 454 I CB 1.079 39.041 38.000 -0.064 0.000 1.381 454 I HN 0.557 nan 8.210 nan 0.000 0.571 455 D N 6.274 126.663 120.400 -0.019 0.000 2.470 455 D HA 0.079 4.720 4.640 0.000 0.000 0.226 455 D C 1.109 177.408 176.300 -0.001 0.000 1.196 455 D CA -0.067 53.931 54.000 -0.003 0.000 0.979 455 D CB 0.481 41.284 40.800 0.004 0.000 1.059 455 D HN 0.381 nan 8.370 nan 0.000 0.515 456 K N 1.784 122.182 120.400 -0.003 0.000 2.097 456 K HA -0.186 4.135 4.320 0.000 0.000 0.206 456 K C 1.465 178.072 176.600 0.012 0.000 1.049 456 K CA 0.896 57.183 56.287 0.001 0.000 0.933 456 K CB 0.245 32.743 32.500 -0.003 0.000 0.717 456 K HN 0.205 nan 8.250 nan 0.000 0.442 457 E N 1.651 121.858 120.200 0.011 0.000 2.204 457 E HA -0.153 4.197 4.350 0.000 0.000 0.194 457 E C 1.784 178.393 176.600 0.016 0.000 0.989 457 E CA 1.258 57.666 56.400 0.012 0.000 0.824 457 E CB 0.086 29.790 29.700 0.008 0.000 0.756 457 E HN 0.165 nan 8.360 nan 0.000 0.477 458 K N 0.021 120.431 120.400 0.018 0.000 2.097 458 K HA -0.074 4.246 4.320 0.000 0.000 0.205 458 K C 1.979 178.603 176.600 0.039 0.000 1.050 458 K CA 1.270 57.568 56.287 0.018 0.000 0.938 458 K CB -0.120 32.390 32.500 0.017 0.000 0.718 458 K HN 0.184 nan 8.250 nan 0.000 0.442 459 I N 0.994 121.608 120.570 0.074 0.000 2.202 459 I HA -0.265 3.906 4.170 0.000 0.000 0.242 459 I C 2.252 178.436 176.117 0.112 0.000 1.091 459 I CA 1.067 62.459 61.300 0.153 0.000 1.368 459 I CB -0.222 37.854 38.000 0.127 0.000 1.058 459 I HN 0.152 nan 8.210 nan 0.000 0.410 460 I N 0.592 121.199 120.570 0.062 0.000 2.208 460 I HA -0.295 3.875 4.170 0.000 0.000 0.245 460 I C 2.718 178.852 176.117 0.028 0.000 1.097 460 I CA 1.500 62.826 61.300 0.044 0.000 1.363 460 I CB -0.413 37.602 38.000 0.026 0.000 1.051 460 I HN 0.185 nan 8.210 nan 0.000 0.413 461 R N 0.721 121.230 120.500 0.015 0.000 2.092 461 R HA -0.122 4.218 4.340 0.000 0.000 0.231 461 R C 2.287 178.574 176.300 -0.021 0.000 1.119 461 R CA 1.107 57.205 56.100 -0.003 0.000 0.970 461 R CB -0.159 30.136 30.300 -0.008 0.000 0.864 461 R HN 0.340 nan 8.270 nan 0.000 0.440 462 K N 0.249 120.629 120.400 -0.034 0.000 2.097 462 K HA -0.030 4.290 4.320 0.000 0.000 0.205 462 K C 2.141 178.697 176.600 -0.074 0.000 1.050 462 K CA 1.188 57.411 56.287 -0.106 0.000 0.938 462 K CB -0.062 32.301 32.500 -0.228 0.000 0.718 462 K HN 0.126 nan 8.250 nan 0.000 0.442 463 A N 1.501 124.328 122.820 0.013 0.000 1.902 463 A HA -0.137 4.184 4.320 0.000 0.000 0.217 463 A C 2.074 179.668 177.584 0.017 0.000 1.181 463 A CA 1.256 53.322 52.037 0.049 0.000 0.623 463 A CB -0.553 18.500 19.000 0.090 0.000 0.818 463 A HN 0.172 nan 8.150 nan 0.000 0.443 464 I N -0.758 119.816 120.570 0.007 0.000 2.315 464 I HA -0.212 3.958 4.170 0.000 0.000 0.248 464 I C 2.518 178.629 176.117 -0.011 0.000 1.117 464 I CA 1.634 62.934 61.300 0.001 0.000 1.404 464 I CB -0.306 37.694 38.000 0.000 0.000 1.071 464 I HN 0.524 nan 8.210 nan 0.000 0.419 465 E N 1.308 121.493 120.200 -0.026 0.000 2.107 465 E HA -0.182 4.168 4.350 0.000 0.000 0.191 465 E C 1.626 178.203 176.600 -0.038 0.000 0.982 465 E CA 0.851 57.229 56.400 -0.036 0.000 0.809 465 E CB 0.278 29.945 29.700 -0.055 0.000 0.756 465 E HN 0.213 nan 8.360 nan 0.000 0.459 466 K N -0.454 119.921 120.400 -0.042 0.000 2.487 466 K HA 0.065 4.385 4.320 0.000 0.000 0.192 466 K C 1.033 177.628 176.600 -0.009 0.000 1.027 466 K CA 0.754 57.021 56.287 -0.034 0.000 1.054 466 K CB 0.535 33.008 32.500 -0.045 0.000 0.824 466 K HN 0.321 nan 8.250 nan 0.000 0.510 467 G N 1.424 110.222 108.800 -0.004 0.000 2.153 467 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 467 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 467 G C 0.743 175.652 174.900 0.014 0.000 0.994 467 G CA 0.157 45.259 45.100 0.004 0.000 0.698 467 G HN 0.219 nan 8.290 nan 0.000 0.521 468 L N -0.172 121.065 121.223 0.023 0.000 2.217 468 L HA 0.334 4.674 4.340 0.000 0.000 0.211 468 L C 1.763 178.649 176.870 0.028 0.000 1.107 468 L CA 2.056 56.917 54.840 0.034 0.000 0.783 468 L CB -1.063 41.030 42.059 0.057 0.000 0.919 468 L HN 0.767 nan 8.230 nan 0.000 0.442 469 I N -3.835 116.749 120.570 0.023 0.000 3.093 469 I HA 0.427 4.598 4.170 0.000 0.000 0.308 469 I C -1.306 174.819 176.117 0.013 0.000 1.303 469 I CA -1.092 60.219 61.300 0.019 0.000 0.975 469 I CB 2.187 40.200 38.000 0.023 0.000 1.286 469 I HN -0.157 nan 8.210 nan 0.000 0.459 470 D N 1.267 121.674 120.400 0.010 0.000 2.549 470 D HA 0.206 4.846 4.640 0.000 0.000 0.270 470 D C 0.665 176.969 176.300 0.007 0.000 1.181 470 D CA -0.336 53.668 54.000 0.007 0.000 1.070 470 D CB 0.671 41.474 40.800 0.005 0.000 1.154 470 D HN 0.707 nan 8.370 nan 0.000 0.602 471 E N -0.063 120.140 120.200 0.005 0.000 2.110 471 E HA -0.145 4.205 4.350 0.000 0.000 0.193 471 E C 1.666 178.270 176.600 0.006 0.000 0.988 471 E CA 0.958 57.361 56.400 0.005 0.000 0.804 471 E CB -0.095 29.606 29.700 0.003 0.000 0.745 471 E HN 0.429 nan 8.360 nan 0.000 0.458 472 S N 0.459 116.162 115.700 0.005 0.000 2.383 472 S HA -0.102 4.368 4.470 0.000 0.000 0.227 472 S C 1.902 176.506 174.600 0.007 0.000 1.026 472 S CA 1.215 59.418 58.200 0.005 0.000 0.981 472 S CB -0.074 63.129 63.200 0.005 0.000 0.818 472 S HN 0.215 nan 8.310 nan 0.000 0.472 473 K N 0.998 121.403 120.400 0.008 0.000 2.361 473 K HA 0.233 4.553 4.320 0.000 0.000 0.196 473 K C 1.751 178.358 176.600 0.011 0.000 1.039 473 K CA 0.551 56.844 56.287 0.009 0.000 1.001 473 K CB -0.099 32.407 32.500 0.010 0.000 0.795 473 K HN 0.281 nan 8.250 nan 0.000 0.495 474 A N 0.313 123.140 122.820 0.011 0.000 2.123 474 A HA 0.130 4.450 4.320 0.000 0.000 0.214 474 A C 1.983 179.574 177.584 0.011 0.000 1.152 474 A CA 1.048 53.093 52.037 0.013 0.000 0.728 474 A CB -0.194 18.815 19.000 0.014 0.000 0.814 474 A HN 0.358 nan 8.150 nan 0.000 0.464 475 A N -0.452 122.373 122.820 0.009 0.000 2.132 475 A HA 0.121 4.442 4.320 0.000 0.000 0.213 475 A C 2.017 179.605 177.584 0.007 0.000 1.154 475 A CA 1.691 53.732 52.037 0.007 0.000 0.753 475 A CB -0.555 18.449 19.000 0.006 0.000 0.826 475 A HN 0.648 nan 8.150 nan 0.000 0.469 476 T N -2.548 112.011 114.554 0.007 0.000 3.054 476 T HA 0.440 4.790 4.350 0.000 0.000 0.255 476 T C 0.388 175.092 174.700 0.008 0.000 1.035 476 T CA -0.337 61.767 62.100 0.007 0.000 0.941 476 T CB -0.464 68.408 68.868 0.006 0.000 1.026 476 T HN 0.163 nan 8.240 nan 0.000 0.533 477 L N 2.487 123.715 121.223 0.009 0.000 2.456 477 L HA 0.304 4.644 4.340 0.000 0.000 0.272 477 L C 0.688 177.562 176.870 0.008 0.000 1.189 477 L CA -0.444 54.402 54.840 0.009 0.000 0.846 477 L CB 0.726 42.792 42.059 0.012 0.000 1.111 477 L HN 0.224 nan 8.230 nan 0.000 0.475 478 S N 0.520 116.224 115.700 0.007 0.000 2.655 478 S HA 0.030 4.501 4.470 0.000 0.000 0.265 478 S C 0.690 175.292 174.600 0.004 0.000 1.240 478 S CA -0.388 57.815 58.200 0.006 0.000 0.986 478 S CB 1.211 64.415 63.200 0.007 0.000 0.985 478 S HN 0.795 nan 8.310 nan 0.000 0.562 479 D N 0.594 120.995 120.400 0.002 0.000 2.103 479 D HA -0.183 4.458 4.640 0.000 0.000 0.199 479 D C 1.787 178.084 176.300 -0.005 0.000 0.978 479 D CA 0.804 54.802 54.000 -0.002 0.000 0.829 479 D CB -0.308 40.492 40.800 -0.001 0.000 0.981 479 D HN 0.484 nan 8.370 nan 0.000 0.464 480 Q N 0.722 120.523 119.800 0.002 0.000 2.364 480 Q HA -0.113 4.227 4.340 0.000 0.000 0.207 480 Q C 1.949 177.953 176.000 0.006 0.000 0.970 480 Q CA 2.117 57.924 55.803 0.006 0.000 0.888 480 Q CB -0.802 27.946 28.738 0.017 0.000 0.951 480 Q HN 0.578 nan 8.270 nan 0.000 0.469 481 E N 1.391 121.594 120.200 0.004 0.000 2.046 481 E HA 0.000 4.351 4.350 0.000 0.000 0.190 481 E C 2.176 178.775 176.600 -0.003 0.000 0.982 481 E CA 2.050 58.454 56.400 0.006 0.000 0.800 481 E CB -1.124 28.581 29.700 0.009 0.000 0.756 481 E HN 0.601 nan 8.360 nan 0.000 0.449 482 I N 0.203 120.768 120.570 -0.008 0.000 2.703 482 I HA 0.499 4.670 4.170 0.000 0.000 0.259 482 I C 3.065 179.147 176.117 -0.058 0.000 1.151 482 I CA 1.607 62.899 61.300 -0.014 0.000 1.470 482 I CB -1.136 36.867 38.000 0.004 0.000 1.112 482 I HN 0.642 nan 8.210 nan 0.000 0.437 483 L N -0.372 120.814 121.223 -0.061 0.000 2.109 483 L HA -0.053 4.287 4.340 0.000 0.000 0.207 483 L C 2.172 178.941 176.870 -0.167 0.000 1.086 483 L CA 2.463 57.237 54.840 -0.109 0.000 0.760 483 L CB -1.762 40.254 42.059 -0.073 0.000 0.910 483 L HN 0.706 nan 8.230 nan 0.000 0.437 484 N N -0.158 118.499 118.700 -0.072 0.000 2.512 484 N HA -0.104 4.636 4.740 0.000 0.000 0.183 484 N C 1.703 177.192 175.510 -0.035 0.000 1.073 484 N CA 1.525 54.589 53.050 0.023 0.000 0.911 484 N CB -0.073 38.472 38.487 0.097 0.000 0.964 484 N HN 0.661 nan 8.380 nan 0.000 0.447 485 F N 0.620 120.470 119.950 -0.166 0.000 2.748 485 F HA 0.194 4.721 4.527 0.000 0.000 0.299 485 F C 2.181 177.571 175.800 -0.683 0.000 1.154 485 F CA 0.023 57.855 58.000 -0.281 0.000 1.446 485 F CB -0.837 38.051 39.000 -0.185 0.000 1.112 485 F HN 0.094 nan 8.300 nan 0.000 0.584 486 L N -1.453 119.383 121.223 -0.644 0.000 2.362 486 L HA -0.085 4.256 4.340 0.000 0.000 0.219 486 L C 2.310 178.767 176.870 -0.688 0.000 1.134 486 L CA 1.324 55.692 54.840 -0.787 0.000 0.807 486 L CB -0.490 41.185 42.059 -0.640 0.000 0.927 486 L HN 0.441 nan 8.230 nan 0.000 0.447 487 F N -0.452 119.303 119.950 -0.324 0.000 2.179 487 F HA -0.046 4.481 4.527 0.000 0.000 0.292 487 F C 1.405 177.099 175.800 -0.178 0.000 1.089 487 F CA 0.039 57.918 58.000 -0.201 0.000 1.295 487 F CB -0.270 38.648 39.000 -0.136 0.000 1.041 487 F HN -0.178 nan 8.300 nan 0.000 0.487 488 V N 1.292 121.193 119.914 -0.021 0.000 2.486 488 V HA -0.001 4.119 4.120 0.000 0.000 0.290 488 V C -1.975 174.164 176.094 0.074 0.000 0.991 488 V CA -2.125 60.186 62.300 0.018 0.000 1.142 488 V CB -1.201 30.638 31.823 0.027 0.000 0.926 488 V HN -0.045 nan 8.190 nan 0.000 0.472 489 P HA 0.072 nan 4.420 nan 0.000 0.269 489 P C 1.129 178.526 177.300 0.161 0.000 1.205 489 P CA 1.358 64.528 63.100 0.118 0.000 0.780 489 P CB 0.481 32.225 31.700 0.073 0.000 0.858 490 G N 0.085 108.965 108.800 0.133 0.000 2.205 490 G HA2 -0.359 3.601 3.960 0.000 0.000 0.261 490 G HA3 -0.359 3.601 3.960 0.000 0.000 0.261 490 G C 0.621 175.593 174.900 0.121 0.000 0.980 490 G CA 0.327 45.489 45.100 0.102 0.000 0.632 490 G HN 0.435 nan 8.290 nan 0.000 0.533 491 F N 2.714 122.665 119.950 0.001 0.000 1.980 491 F HA 0.101 4.629 4.527 0.001 0.000 0.298 491 F C 2.466 178.258 175.800 -0.014 0.000 1.255 491 F CA 2.245 60.239 58.000 -0.011 0.000 1.179 491 F CB -1.103 37.883 39.000 -0.023 0.000 0.957 491 F HN 0.624 nan 8.300 nan 0.000 0.507 508 D N 0.281 120.773 120.400 0.154 0.000 2.224 508 D HA -0.071 4.569 4.640 0.000 0.000 0.205 508 D C 1.688 177.991 176.300 0.005 0.000 0.965 508 D CA 1.244 55.314 54.000 0.117 0.000 0.852 508 D CB -0.642 40.201 40.800 0.072 0.000 0.947 508 D HN 0.272 nan 8.370 nan 0.000 0.494 509 V N 0.477 120.385 119.914 -0.010 0.000 2.324 509 V HA -0.273 3.847 4.120 0.000 0.000 0.250 509 V C 2.110 178.158 176.094 -0.076 0.000 1.060 509 V CA 1.851 64.122 62.300 -0.048 0.000 1.042 509 V CB -0.302 31.483 31.823 -0.064 0.000 0.650 509 V HN 0.275 nan 8.190 nan 0.000 0.450 510 V N 0.034 119.903 119.914 -0.075 0.000 2.307 510 V HA -0.225 3.895 4.120 0.000 0.000 0.245 510 V C 2.486 178.479 176.094 -0.169 0.000 1.045 510 V CA 2.398 64.643 62.300 -0.091 0.000 1.024 510 V CB -0.842 30.965 31.823 -0.026 0.000 0.651 510 V HN 0.630 nan 8.190 nan 0.000 0.449 511 K N -0.245 119.984 120.400 -0.285 0.000 2.442 511 K HA -0.176 4.144 4.320 0.000 0.000 0.198 511 K C 1.836 178.283 176.600 -0.255 0.000 1.044 511 K CA 1.119 57.134 56.287 -0.454 0.000 0.948 511 K CB -0.017 32.026 32.500 -0.762 0.000 0.762 511 K HN 0.441 nan 8.250 nan 0.000 0.472 512 N N -0.584 118.016 118.700 -0.167 0.000 2.622 512 N HA -0.047 4.693 4.740 0.000 0.000 0.213 512 N C 1.669 177.114 175.510 -0.109 0.000 1.037 512 N CA 0.778 53.758 53.050 -0.117 0.000 0.999 512 N CB 0.042 38.482 38.487 -0.079 0.000 1.342 512 N HN -0.096 nan 8.380 nan 0.000 0.465 513 V N 2.632 122.486 119.914 -0.100 0.000 2.250 513 V HA -0.271 3.849 4.120 0.000 0.000 0.253 513 V C 2.661 178.672 176.094 -0.138 0.000 1.065 513 V CA 2.276 64.515 62.300 -0.102 0.000 1.039 513 V CB -1.042 30.728 31.823 -0.088 0.000 0.647 513 V HN 0.341 nan 8.190 nan 0.000 0.446 514 V N -1.529 118.302 119.914 -0.140 0.000 2.407 514 V HA -0.220 3.901 4.120 0.000 0.000 0.248 514 V C 2.032 178.038 176.094 -0.148 0.000 1.055 514 V CA 2.204 64.414 62.300 -0.150 0.000 1.049 514 V CB -0.848 30.900 31.823 -0.125 0.000 0.662 514 V HN 0.642 nan 8.190 nan 0.000 0.455 515 E N 1.290 121.410 120.200 -0.133 0.000 2.482 515 E HA -0.048 4.302 4.350 0.000 0.000 0.196 515 E C 2.344 178.886 176.600 -0.097 0.000 1.047 515 E CA 1.007 57.342 56.400 -0.109 0.000 0.869 515 E CB -0.003 29.632 29.700 -0.107 0.000 0.836 515 E HN 0.929 nan 8.360 nan 0.000 0.520 516 S N 0.883 116.515 115.700 -0.113 0.000 2.387 516 S HA -0.074 4.396 4.470 0.000 0.000 0.226 516 S C 1.956 176.481 174.600 -0.126 0.000 1.026 516 S CA 0.433 58.575 58.200 -0.097 0.000 0.972 516 S CB -0.485 62.657 63.200 -0.097 0.000 0.814 516 S HN 0.201 nan 8.310 nan 0.000 0.477 517 L N 1.512 122.607 121.223 -0.214 0.000 2.675 517 L HA 0.281 4.622 4.340 0.000 0.000 0.238 517 L C 0.878 177.685 176.870 -0.105 0.000 1.155 517 L CA 0.456 55.106 54.840 -0.317 0.000 0.881 517 L CB -1.569 40.087 42.059 -0.672 0.000 1.008 517 L HN 0.417 nan 8.230 nan 0.000 0.443 518 N N 0.031 118.689 118.700 -0.070 0.000 2.780 518 N HA -0.135 4.606 4.740 0.000 0.000 0.248 518 N C 0.267 175.764 175.510 -0.022 0.000 1.102 518 N CA 0.715 53.749 53.050 -0.026 0.000 0.697 518 N CB -0.908 37.589 38.487 0.016 0.000 1.028 518 N HN 0.519 nan 8.380 nan 0.000 0.554 519 G N -1.345 107.421 108.800 -0.056 0.000 2.702 519 G HA2 0.786 4.747 3.960 0.000 0.000 0.254 519 G HA3 0.786 4.747 3.960 0.000 0.000 0.254 519 G C -0.607 174.254 174.900 -0.065 0.000 1.380 519 G CA 0.258 45.330 45.100 -0.046 0.000 1.042 519 G HN 1.077 nan 8.290 nan 0.000 0.557 520 S N -1.688 113.972 115.700 -0.065 0.000 2.578 520 S HA 0.602 5.072 4.470 0.000 0.000 0.272 520 S C -1.029 173.527 174.600 -0.073 0.000 1.145 520 S CA -0.778 57.371 58.200 -0.084 0.000 0.835 520 S CB 1.159 64.326 63.200 -0.055 0.000 1.104 520 S HN 1.459 nan 8.310 nan 0.000 0.458 521 I N -1.550 118.963 120.570 -0.096 0.000 2.644 521 I HA 0.746 4.916 4.170 0.000 0.000 0.291 521 I C -1.240 174.899 176.117 0.036 0.000 1.180 521 I CA -0.760 60.523 61.300 -0.029 0.000 1.040 521 I CB 2.271 40.251 38.000 -0.034 0.000 1.255 521 I HN 0.505 nan 8.210 nan 0.000 0.422 522 S N 6.894 122.638 115.700 0.074 0.000 2.594 522 S HA 0.583 5.053 4.470 0.000 0.000 0.322 522 S C -0.222 174.440 174.600 0.102 0.000 1.085 522 S CA -0.467 57.788 58.200 0.092 0.000 1.116 522 S CB 0.891 64.122 63.200 0.051 0.000 0.979 522 S HN 0.473 nan 8.310 nan 0.000 0.465 523 I N 3.297 123.945 120.570 0.129 0.000 2.337 523 I HA 0.274 4.444 4.170 0.000 0.000 0.291 523 I C -0.038 176.091 176.117 0.020 0.000 1.046 523 I CA -0.222 61.113 61.300 0.058 0.000 1.324 523 I CB 0.753 38.741 38.000 -0.020 0.000 1.409 523 I HN 0.434 nan 8.210 nan 0.000 0.494 524 E N 4.470 124.679 120.200 0.016 0.000 2.187 524 E HA 0.590 4.940 4.350 0.000 0.000 0.268 524 E C -0.957 175.643 176.600 0.000 0.000 0.896 524 E CA -0.392 56.013 56.400 0.008 0.000 0.766 524 E CB 2.099 31.808 29.700 0.016 0.000 1.142 524 E HN 0.458 nan 8.360 nan 0.000 0.408 525 S N 2.409 118.105 115.700 -0.007 0.000 2.537 525 S HA 0.523 4.993 4.470 0.000 0.000 0.270 525 S C -1.570 173.027 174.600 -0.005 0.000 1.142 525 S CA -0.823 57.373 58.200 -0.007 0.000 0.870 525 S CB 0.860 64.049 63.200 -0.019 0.000 1.112 525 S HN 0.306 nan 8.310 nan 0.000 0.466 526 E N 1.685 121.885 120.200 -0.000 0.000 2.277 526 E HA 0.326 4.676 4.350 0.000 0.000 0.266 526 E C -1.075 175.526 176.600 0.002 0.000 0.901 526 E CA -1.018 55.383 56.400 0.001 0.000 0.782 526 E CB 1.599 31.302 29.700 0.004 0.000 1.228 526 E HN 0.556 nan 8.360 nan 0.000 0.424 527 K N 1.587 121.989 120.400 0.002 0.000 2.367 527 K HA -0.114 4.207 4.320 0.000 0.000 0.275 527 K C -0.255 176.349 176.600 0.006 0.000 1.125 527 K CA 0.816 57.106 56.287 0.004 0.000 1.133 527 K CB -0.534 31.968 32.500 0.004 0.000 0.875 527 K HN 0.579 nan 8.250 nan 0.000 0.467 528 D N 2.819 123.223 120.400 0.008 0.000 3.059 528 D HA -0.196 4.444 4.640 0.000 0.000 0.220 528 D C -0.423 175.883 176.300 0.010 0.000 1.169 528 D CA 1.690 55.696 54.000 0.010 0.000 0.902 528 D CB -0.376 40.430 40.800 0.009 0.000 1.116 528 D HN 0.788 nan 8.370 nan 0.000 0.417 529 K N -0.542 119.864 120.400 0.009 0.000 2.469 529 K HA 0.496 4.816 4.320 0.000 0.000 0.204 529 K C 0.655 177.262 176.600 0.012 0.000 1.047 529 K CA 0.245 56.538 56.287 0.010 0.000 1.072 529 K CB 1.355 33.860 32.500 0.009 0.000 0.863 529 K HN 0.282 nan 8.250 nan 0.000 0.530 530 G N 0.695 109.502 108.800 0.012 0.000 2.555 530 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 530 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 530 G C -0.789 174.118 174.900 0.011 0.000 1.275 530 G CA -1.071 44.038 45.100 0.014 0.000 0.871 530 G HN -0.032 nan 8.290 nan 0.000 0.603 531 T N 0.682 115.244 114.554 0.013 0.000 2.893 531 T HA 0.698 5.049 4.350 0.000 0.000 0.291 531 T C -0.203 174.507 174.700 0.016 0.000 1.028 531 T CA -0.460 61.645 62.100 0.009 0.000 0.995 531 T CB 1.780 70.650 68.868 0.004 0.000 1.051 531 T HN 0.956 nan 8.240 nan 0.000 0.470 532 K N 0.771 121.181 120.400 0.016 0.000 2.535 532 K HA 0.645 4.965 4.320 0.000 0.000 0.253 532 K C -0.814 175.806 176.600 0.034 0.000 0.953 532 K CA -0.890 55.413 56.287 0.026 0.000 0.863 532 K CB 1.262 33.778 32.500 0.026 0.000 1.111 532 K HN 0.432 nan 8.250 nan 0.000 0.431 533 V N 0.203 120.142 119.914 0.042 0.000 2.394 533 V HA 0.543 4.663 4.120 0.000 0.000 0.282 533 V C -0.637 175.494 176.094 0.061 0.000 1.031 533 V CA -0.298 62.039 62.300 0.061 0.000 0.881 533 V CB 1.088 32.952 31.823 0.069 0.000 0.982 533 V HN 0.764 nan 8.190 nan 0.000 0.451 534 T N 6.373 120.966 114.554 0.065 0.000 2.824 534 T HA 0.705 5.055 4.350 0.000 0.000 0.282 534 T C -0.299 174.430 174.700 0.048 0.000 0.993 534 T CA -0.211 61.921 62.100 0.054 0.000 0.967 534 T CB 1.499 70.395 68.868 0.047 0.000 0.960 534 T HN 0.647 nan 8.240 nan 0.000 0.441 535 I N 2.995 123.592 120.570 0.045 0.000 2.389 535 I HA 0.438 4.608 4.170 0.000 0.000 0.288 535 I C 0.159 176.297 176.117 0.035 0.000 0.999 535 I CA -0.825 60.494 61.300 0.032 0.000 1.129 535 I CB 1.620 39.640 38.000 0.034 0.000 1.288 535 I HN 0.333 nan 8.210 nan 0.000 0.444 536 R N 6.406 126.919 120.500 0.020 0.000 2.275 536 R HA 0.580 4.921 4.340 0.000 0.000 0.326 536 R C -0.955 175.367 176.300 0.037 0.000 0.973 536 R CA -0.688 55.426 56.100 0.024 0.000 0.854 536 R CB 1.296 31.602 30.300 0.010 0.000 1.156 536 R HN 0.389 nan 8.270 nan 0.000 0.487 537 L N 3.493 124.762 121.223 0.076 0.000 2.335 537 L HA 0.646 4.987 4.340 0.000 0.000 0.268 537 L C -2.229 174.715 176.870 0.124 0.000 1.016 537 L CA -2.635 52.305 54.840 0.166 0.000 0.805 537 L CB 1.306 43.577 42.059 0.353 0.000 1.311 537 L HN 0.309 nan 8.230 nan 0.000 0.456 538 P HA 0.228 nan 4.420 nan 0.000 0.288 538 P C 0.565 177.822 177.300 -0.071 0.000 1.267 538 P CA -0.634 62.501 63.100 0.059 0.000 0.815 538 P CB 0.792 32.561 31.700 0.115 0.000 0.989 539 L N 0.301 121.441 121.223 -0.137 0.000 2.261 539 L HA 0.037 4.377 4.340 0.000 0.000 0.216 539 L C 0.345 177.029 176.870 -0.310 0.000 1.114 539 L CA 1.839 56.550 54.840 -0.216 0.000 0.777 539 L CB -1.725 40.223 42.059 -0.184 0.000 0.910 539 L HN 0.189 nan 8.230 nan 0.000 0.440 540 T N -1.096 113.288 114.554 -0.283 0.000 2.841 540 T HA 0.483 4.833 4.350 0.000 0.000 0.296 540 T C -0.464 174.106 174.700 -0.215 0.000 1.166 540 T CA -0.924 60.971 62.100 -0.341 0.000 1.007 540 T CB 1.616 70.343 68.868 -0.235 0.000 1.253 540 T HN 0.010 nan 8.240 nan 0.000 0.511 541 L N 1.853 122.981 121.223 -0.158 0.000 2.601 541 L HA 0.285 4.625 4.340 0.000 0.000 0.277 541 L C 0.791 177.696 176.870 0.058 0.000 1.219 541 L CA -0.237 54.664 54.840 0.102 0.000 0.915 541 L CB 0.109 42.223 42.059 0.091 0.000 1.160 541 L HN 0.826 nan 8.230 nan 0.000 0.494 542 A N 6.439 129.328 122.820 0.116 0.000 2.331 542 A HA 0.552 4.872 4.320 0.000 0.000 0.283 542 A C -0.185 177.423 177.584 0.039 0.000 1.142 542 A CA -0.497 51.576 52.037 0.059 0.000 0.812 542 A CB 0.312 19.352 19.000 0.066 0.000 1.074 542 A HN 0.657 nan 8.150 nan 0.000 0.497 543 I N 2.480 123.061 120.570 0.018 0.000 2.440 543 I HA 0.353 4.523 4.170 0.000 0.000 0.294 543 I C -0.426 175.697 176.117 0.011 0.000 0.995 543 I CA -0.391 60.916 61.300 0.013 0.000 1.306 543 I CB 1.322 39.325 38.000 0.004 0.000 1.407 543 I HN 0.647 nan 8.210 nan 0.000 0.501 544 I N 2.820 123.396 120.570 0.010 0.000 2.828 544 I HA 0.523 4.693 4.170 0.000 0.000 0.302 544 I C -0.591 175.530 176.117 0.006 0.000 1.101 544 I CA -1.091 60.213 61.300 0.007 0.000 1.031 544 I CB 1.398 39.402 38.000 0.007 0.000 1.231 544 I HN 0.365 nan 8.210 nan 0.000 0.427 545 Q N 2.485 122.288 119.800 0.004 0.000 2.256 545 Q HA 0.849 5.189 4.340 0.000 0.000 0.254 545 Q C -0.972 175.032 176.000 0.006 0.000 0.916 545 Q CA -0.128 55.677 55.803 0.004 0.000 0.932 545 Q CB 1.505 30.244 28.738 0.002 0.000 1.207 545 Q HN 1.041 nan 8.270 nan 0.000 0.426 546 A N 3.452 126.278 122.820 0.009 0.000 2.515 546 A HA 0.609 4.929 4.320 0.000 0.000 0.296 546 A C -1.830 175.765 177.584 0.018 0.000 1.094 546 A CA -0.727 51.319 52.037 0.015 0.000 0.718 546 A CB 1.361 20.372 19.000 0.018 0.000 1.307 546 A HN 0.663 nan 8.150 nan 0.000 0.408 547 L N 2.314 123.552 121.223 0.025 0.000 2.265 547 L HA 0.369 4.709 4.340 0.000 0.000 0.288 547 L C -0.848 176.048 176.870 0.044 0.000 1.058 547 L CA -0.368 54.490 54.840 0.030 0.000 0.809 547 L CB 0.700 42.777 42.059 0.030 0.000 1.179 547 L HN 0.615 nan 8.230 nan 0.000 0.429 548 L N 6.630 127.878 121.223 0.041 0.000 2.295 548 L HA 0.310 4.650 4.340 0.000 0.000 0.288 548 L C -0.065 176.849 176.870 0.072 0.000 1.079 548 L CA -0.212 54.658 54.840 0.050 0.000 0.830 548 L CB 1.472 43.550 42.059 0.031 0.000 1.200 548 L HN 0.336 nan 8.230 nan 0.000 0.438 549 V N 4.928 124.907 119.914 0.110 0.000 2.612 549 V HA 0.429 4.550 4.120 0.000 0.000 0.301 549 V C 0.127 176.332 176.094 0.185 0.000 1.046 549 V CA -0.674 61.707 62.300 0.135 0.000 0.946 549 V CB 2.601 34.509 31.823 0.143 0.000 1.003 549 V HN 0.661 nan 8.190 nan 0.000 0.459 550 K N 2.539 123.041 120.400 0.170 0.000 2.328 550 K HA 0.832 5.153 4.320 0.000 0.000 0.246 550 K C -1.947 174.775 176.600 0.203 0.000 0.955 550 K CA -0.566 55.836 56.287 0.192 0.000 0.817 550 K CB 2.264 34.836 32.500 0.120 0.000 1.208 550 K HN 0.402 nan 8.250 nan 0.000 0.432 551 V N 3.905 123.958 119.914 0.233 0.000 2.568 551 V HA 0.227 4.347 4.120 0.000 0.000 0.276 551 V C -0.778 175.417 176.094 0.168 0.000 1.002 551 V CA -0.800 61.612 62.300 0.187 0.000 0.879 551 V CB 0.841 32.765 31.823 0.168 0.000 1.040 551 V HN 1.109 nan 8.190 nan 0.000 0.457 552 N N 4.432 123.205 118.700 0.121 0.000 2.746 552 N HA -0.206 4.534 4.740 0.000 0.000 0.250 552 N C 0.508 176.067 175.510 0.081 0.000 1.055 552 N CA 0.680 53.786 53.050 0.093 0.000 0.699 552 N CB -0.767 37.786 38.487 0.111 0.000 0.919 552 N HN 0.978 nan 8.380 nan 0.000 0.548 553 N N -1.389 117.352 118.700 0.069 0.000 2.741 553 N HA -0.204 4.536 4.740 0.000 0.000 0.251 553 N C -1.080 174.458 175.510 0.047 0.000 1.112 553 N CA 0.776 53.853 53.050 0.047 0.000 0.750 553 N CB -0.392 38.111 38.487 0.028 0.000 1.119 553 N HN 0.351 nan 8.380 nan 0.000 0.561 554 L N 0.866 122.146 121.223 0.095 0.000 2.346 554 L HA 0.672 5.013 4.340 0.000 0.000 0.276 554 L C 0.106 177.019 176.870 0.071 0.000 1.006 554 L CA -0.989 53.895 54.840 0.072 0.000 0.817 554 L CB 1.957 44.147 42.059 0.217 0.000 1.272 554 L HN -0.230 nan 8.230 nan 0.000 0.421 555 V N 2.350 122.161 119.914 -0.173 0.000 2.513 555 V HA 0.494 4.615 4.120 0.000 0.000 0.299 555 V C -0.896 174.926 176.094 -0.453 0.000 1.035 555 V CA -0.585 61.632 62.300 -0.137 0.000 0.889 555 V CB 1.632 33.394 31.823 -0.103 0.000 0.988 555 V HN 0.454 nan 8.190 nan 0.000 0.440 556 Y N 1.548 121.856 120.300 0.012 0.000 2.633 556 Y HA 0.852 5.402 4.550 0.000 0.000 0.339 556 Y C 0.223 176.138 175.900 0.026 0.000 1.045 556 Y CA -1.061 57.052 58.100 0.021 0.000 1.098 556 Y CB 2.197 40.713 38.460 0.093 0.000 1.296 556 Y HN 0.698 nan 8.280 nan 0.000 0.494 557 A N 1.768 124.690 122.820 0.170 0.000 2.402 557 A HA 0.722 5.043 4.320 0.000 0.000 0.291 557 A C -1.442 176.205 177.584 0.105 0.000 1.051 557 A CA -0.529 51.569 52.037 0.102 0.000 0.716 557 A CB 0.297 19.321 19.000 0.039 0.000 1.223 557 A HN 0.650 nan 8.150 nan 0.000 0.425 558 I N 3.058 123.679 120.570 0.085 0.000 2.336 558 I HA 0.312 4.482 4.170 0.000 0.000 0.292 558 I C -2.365 173.772 176.117 0.033 0.000 0.991 558 I CA -2.254 59.083 61.300 0.061 0.000 1.227 558 I CB 1.861 39.889 38.000 0.046 0.000 1.366 558 I HN 0.338 nan 8.210 nan 0.000 0.466 559 P HA 0.058 nan 4.420 nan 0.000 0.264 559 P C 0.649 177.949 177.300 -0.001 0.000 1.193 559 P CA -0.046 63.060 63.100 0.010 0.000 0.763 559 P CB 0.755 32.459 31.700 0.006 0.000 0.810 560 I N 3.851 124.421 120.570 -0.001 0.000 2.361 560 I HA -0.206 3.964 4.170 0.000 0.000 0.251 560 I C 2.086 178.194 176.117 -0.015 0.000 1.133 560 I CA 1.377 62.672 61.300 -0.008 0.000 1.413 560 I CB -0.979 37.019 38.000 -0.004 0.000 1.073 560 I HN 0.373 nan 8.210 nan 0.000 0.424 561 A N -0.217 122.595 122.820 -0.014 0.000 2.259 561 A HA -0.134 4.186 4.320 0.000 0.000 0.212 561 A C 1.868 179.435 177.584 -0.028 0.000 1.178 561 A CA 1.386 53.411 52.037 -0.019 0.000 0.734 561 A CB -0.649 18.341 19.000 -0.016 0.000 0.774 561 A HN 0.496 nan 8.150 nan 0.000 0.481 562 N N -0.974 117.706 118.700 -0.033 0.000 2.273 562 N HA 0.220 4.960 4.740 0.000 0.000 0.192 562 N C 0.214 175.679 175.510 -0.074 0.000 1.132 562 N CA -0.038 52.980 53.050 -0.053 0.000 0.887 562 N CB 0.455 38.911 38.487 -0.051 0.000 1.048 562 N HN 0.393 nan 8.380 nan 0.000 0.490 563 I N 0.885 121.422 120.570 -0.055 0.000 2.696 563 I HA -0.058 4.112 4.170 0.000 0.000 0.284 563 I C 0.966 177.050 176.117 -0.054 0.000 1.129 563 I CA 0.587 61.852 61.300 -0.058 0.000 1.410 563 I CB 1.012 38.992 38.000 -0.034 0.000 1.399 563 I HN -0.066 nan 8.210 nan 0.000 0.579 564 D N 1.347 121.711 120.400 -0.060 0.000 2.457 564 D HA 0.152 4.792 4.640 0.000 0.000 0.254 564 D C -0.594 175.685 176.300 -0.036 0.000 1.097 564 D CA 0.568 54.538 54.000 -0.049 0.000 0.870 564 D CB 0.774 41.537 40.800 -0.061 0.000 1.253 564 D HN 0.704 nan 8.370 nan 0.000 0.500 565 T N -1.223 113.309 114.554 -0.035 0.000 2.652 565 T HA 0.368 4.719 4.350 0.000 0.000 0.303 565 T C -1.267 173.421 174.700 -0.019 0.000 1.738 565 T CA -0.711 61.375 62.100 -0.023 0.000 0.969 565 T CB 1.028 69.884 68.868 -0.021 0.000 1.778 565 T HN -0.071 nan 8.240 nan 0.000 0.494 566 I N 1.902 122.467 120.570 -0.009 0.000 2.649 566 I HA 0.261 4.431 4.170 0.000 0.000 0.275 566 I C -0.682 175.438 176.117 0.005 0.000 1.180 566 I CA -0.662 60.637 61.300 -0.001 0.000 1.049 566 I CB 0.763 38.766 38.000 0.006 0.000 1.234 566 I HN 0.390 nan 8.210 nan 0.000 0.506 567 L N 2.056 123.281 121.223 0.003 0.000 2.439 567 L HA 0.439 4.779 4.340 0.000 0.000 0.261 567 L C 0.796 177.675 176.870 0.016 0.000 1.153 567 L CA -0.325 54.519 54.840 0.007 0.000 0.808 567 L CB 0.981 43.041 42.059 0.002 0.000 1.126 567 L HN 0.411 nan 8.230 nan 0.000 0.460 568 S N 2.543 118.253 115.700 0.017 0.000 2.468 568 S HA 0.405 4.875 4.470 0.000 0.000 0.190 568 S C -0.177 174.437 174.600 0.024 0.000 1.445 568 S CA -0.856 57.360 58.200 0.026 0.000 1.084 568 S CB -0.570 62.644 63.200 0.024 0.000 1.175 568 S HN 0.477 nan 8.310 nan 0.000 0.484 569 I N 1.921 122.506 120.570 0.025 0.000 2.720 569 I HA 0.565 4.735 4.170 0.000 0.000 0.287 569 I C 0.553 176.689 176.117 0.032 0.000 1.090 569 I CA -0.594 60.719 61.300 0.021 0.000 1.384 569 I CB 1.139 39.147 38.000 0.014 0.000 1.420 569 I HN 0.487 nan 8.210 nan 0.000 0.575 570 S N 3.926 119.642 115.700 0.027 0.000 2.666 570 S HA 0.325 4.795 4.470 0.000 0.000 0.279 570 S C 0.822 175.445 174.600 0.038 0.000 1.149 570 S CA -0.200 58.020 58.200 0.033 0.000 1.020 570 S CB 1.315 64.530 63.200 0.025 0.000 1.127 570 S HN 0.917 nan 8.310 nan 0.000 0.537 571 K N -0.209 120.216 120.400 0.042 0.000 2.262 571 K HA 0.158 4.478 4.320 0.000 0.000 0.200 571 K C 1.266 177.883 176.600 0.028 0.000 1.049 571 K CA 0.784 57.098 56.287 0.045 0.000 0.979 571 K CB -0.327 32.208 32.500 0.058 0.000 0.773 571 K HN 0.643 nan 8.250 nan 0.000 0.474 572 E N 1.111 121.324 120.200 0.022 0.000 2.478 572 E HA -0.105 4.245 4.350 0.000 0.000 0.198 572 E C 0.505 177.110 176.600 0.008 0.000 1.046 572 E CA 0.983 57.391 56.400 0.014 0.000 0.870 572 E CB 0.128 29.835 29.700 0.012 0.000 0.818 572 E HN 0.447 nan 8.360 nan 0.000 0.527 573 D N -0.061 120.344 120.400 0.008 0.000 2.240 573 D HA -0.013 4.627 4.640 0.000 0.000 0.206 573 D C 0.196 176.491 176.300 -0.008 0.000 0.963 573 D CA 0.307 54.307 54.000 0.000 0.000 0.863 573 D CB 0.388 41.189 40.800 0.002 0.000 0.973 573 D HN 0.018 nan 8.370 nan 0.000 0.501 574 I N 2.412 122.978 120.570 -0.006 0.000 2.598 574 I HA 0.053 4.223 4.170 0.000 0.000 0.284 574 I C 0.228 176.334 176.117 -0.018 0.000 1.140 574 I CA 0.301 61.590 61.300 -0.019 0.000 1.420 574 I CB -0.091 37.900 38.000 -0.014 0.000 1.387 574 I HN 0.163 nan 8.210 nan 0.000 0.553 575 Q N 6.972 126.755 119.800 -0.028 0.000 2.323 575 Q HA 0.564 4.904 4.340 0.000 0.000 0.271 575 Q C -1.074 174.906 176.000 -0.032 0.000 1.048 575 Q CA -1.016 54.773 55.803 -0.023 0.000 0.792 575 Q CB 2.316 31.042 28.738 -0.019 0.000 1.280 575 Q HN 0.477 nan 8.270 nan 0.000 0.441 576 R N 1.650 122.135 120.500 -0.025 0.000 2.390 576 R HA 0.408 4.748 4.340 0.000 0.000 0.291 576 R C -0.143 176.142 176.300 -0.026 0.000 1.070 576 R CA -0.214 55.868 56.100 -0.029 0.000 1.014 576 R CB 1.499 31.788 30.300 -0.019 0.000 1.007 576 R HN 0.540 nan 8.270 nan 0.000 0.466 577 V N 2.120 122.016 119.914 -0.031 0.000 6.536 577 V HA -0.016 4.104 4.120 0.000 0.000 0.272 577 V C 1.646 177.727 176.094 -0.022 0.000 1.632 577 V CA -0.119 62.165 62.300 -0.026 0.000 0.586 577 V CB 0.762 32.566 31.823 -0.032 0.000 1.502 577 V HN 0.791 nan 8.190 nan 0.000 0.368 578 Q N 0.725 120.513 119.800 -0.020 0.000 2.084 578 Q HA -0.048 4.292 4.340 0.000 0.000 0.194 578 Q C 1.371 177.361 176.000 -0.017 0.000 0.969 578 Q CA 1.481 57.275 55.803 -0.016 0.000 0.829 578 Q CB -0.461 28.269 28.738 -0.013 0.000 0.904 578 Q HN 0.872 nan 8.270 nan 0.000 0.464 579 D N 1.221 121.608 120.400 -0.021 0.000 2.162 579 D HA -0.070 4.570 4.640 0.000 0.000 0.252 579 D C 0.918 177.200 176.300 -0.030 0.000 1.095 579 D CA 0.197 54.184 54.000 -0.020 0.000 0.928 579 D CB -0.653 40.136 40.800 -0.018 0.000 0.989 579 D HN -0.109 nan 8.370 nan 0.000 0.401 580 R N 0.819 121.292 120.500 -0.045 0.000 2.861 580 R HA 0.159 4.499 4.340 0.000 0.000 0.268 580 R C -0.947 175.297 176.300 -0.092 0.000 1.027 580 R CA 0.235 56.286 56.100 -0.082 0.000 1.163 580 R CB 0.064 30.291 30.300 -0.122 0.000 1.060 580 R HN 0.211 nan 8.270 nan 0.000 0.483 581 D N 0.441 120.763 120.400 -0.130 0.000 2.217 581 D HA 0.465 5.105 4.640 0.000 0.000 0.248 581 D C -0.797 175.414 176.300 -0.148 0.000 1.008 581 D CA -0.383 53.550 54.000 -0.111 0.000 0.914 581 D CB 1.600 42.336 40.800 -0.107 0.000 1.182 581 D HN 0.380 nan 8.370 nan 0.000 0.451 582 V N -2.045 117.805 119.914 -0.107 0.000 3.202 582 V HA 0.782 4.903 4.120 0.000 0.000 0.306 582 V C -1.193 174.858 176.094 -0.072 0.000 1.283 582 V CA -1.106 61.131 62.300 -0.106 0.000 1.065 582 V CB 1.727 33.500 31.823 -0.084 0.000 1.079 582 V HN 0.670 nan 8.190 nan 0.000 0.448 583 I N -0.527 120.006 120.570 -0.062 0.000 2.775 583 I HA 0.826 4.996 4.170 0.000 0.000 0.295 583 I C -1.056 175.041 176.117 -0.034 0.000 1.287 583 I CA -1.079 60.196 61.300 -0.041 0.000 1.029 583 I CB 2.042 40.020 38.000 -0.036 0.000 1.282 583 I HN 0.747 nan 8.210 nan 0.000 0.426 584 V N 6.672 126.572 119.914 -0.024 0.000 2.407 584 V HA 0.554 4.674 4.120 0.000 0.000 0.278 584 V C -0.738 175.346 176.094 -0.016 0.000 1.037 584 V CA -0.210 62.078 62.300 -0.020 0.000 0.900 584 V CB 1.320 33.133 31.823 -0.016 0.000 0.983 584 V HN 0.586 nan 8.190 nan 0.000 0.459 585 I N 7.300 127.861 120.570 -0.015 0.000 2.464 585 I HA 0.545 4.715 4.170 0.000 0.000 0.277 585 I C 0.528 176.638 176.117 -0.011 0.000 1.040 585 I CA -0.423 60.869 61.300 -0.013 0.000 1.153 585 I CB 0.673 38.664 38.000 -0.015 0.000 1.274 585 I HN 0.857 nan 8.210 nan 0.000 0.469 586 R N 3.986 124.481 120.500 -0.009 0.000 3.201 586 R HA -0.213 4.127 4.340 0.000 0.000 0.254 586 R C 1.227 177.522 176.300 -0.008 0.000 0.978 586 R CA 0.658 56.754 56.100 -0.008 0.000 0.661 586 R CB -1.307 28.989 30.300 -0.008 0.000 1.170 586 R HN 1.107 nan 8.270 nan 0.000 0.430 587 G N -0.303 108.492 108.800 -0.008 0.000 2.480 587 G HA2 -0.435 3.525 3.960 0.000 0.000 0.246 587 G HA3 -0.435 3.525 3.960 0.000 0.000 0.246 587 G C 0.098 174.993 174.900 -0.009 0.000 1.073 587 G CA 0.684 45.779 45.100 -0.008 0.000 0.643 587 G HN 0.563 nan 8.290 nan 0.000 0.525 588 E N 0.643 120.837 120.200 -0.010 0.000 2.376 588 E HA 0.409 4.759 4.350 0.000 0.000 0.266 588 E C 0.096 176.688 176.600 -0.013 0.000 1.009 588 E CA -0.338 56.056 56.400 -0.010 0.000 0.902 588 E CB 0.720 30.414 29.700 -0.010 0.000 0.972 588 E HN 0.178 nan 8.360 nan 0.000 0.439 589 V N 6.900 126.806 119.914 -0.014 0.000 2.383 589 V HA 0.301 4.422 4.120 0.000 0.000 0.275 589 V C 0.140 176.221 176.094 -0.021 0.000 1.036 589 V CA -0.252 62.036 62.300 -0.020 0.000 0.889 589 V CB 0.630 32.441 31.823 -0.020 0.000 0.985 589 V HN 0.547 nan 8.190 nan 0.000 0.459 590 I N 7.566 128.119 120.570 -0.029 0.000 2.466 590 I HA 0.415 4.585 4.170 0.000 0.000 0.289 590 I C -2.355 173.725 176.117 -0.061 0.000 1.026 590 I CA -2.142 59.141 61.300 -0.028 0.000 1.078 590 I CB 2.968 40.958 38.000 -0.017 0.000 1.249 590 I HN 0.416 nan 8.210 nan 0.000 0.429 591 P HA 0.126 nan 4.420 nan 0.000 0.271 591 P C -0.776 176.356 177.300 -0.280 0.000 1.218 591 P CA -0.033 62.940 63.100 -0.211 0.000 0.780 591 P CB 1.390 32.947 31.700 -0.238 0.000 0.901 592 V N 0.948 120.612 119.914 -0.416 0.000 3.001 592 V HA 0.687 4.807 4.120 0.000 0.000 0.314 592 V C -1.597 174.138 176.094 -0.600 0.000 1.099 592 V CA -0.940 61.145 62.300 -0.359 0.000 0.989 592 V CB 1.950 33.672 31.823 -0.169 0.000 1.040 592 V HN 0.353 nan 8.190 nan 0.000 0.434 593 Y N 0.755 120.987 120.300 -0.113 0.000 2.421 593 Y HA 0.657 5.207 4.550 0.000 0.000 0.339 593 Y C 0.289 175.986 175.900 -0.337 0.000 0.996 593 Y CA -0.878 57.093 58.100 -0.216 0.000 1.046 593 Y CB 2.227 40.556 38.460 -0.218 0.000 1.226 593 Y HN 0.592 nan 8.280 nan 0.000 0.445 594 R N 3.225 123.500 120.500 -0.375 0.000 2.210 594 R HA 0.144 4.484 4.340 0.000 0.000 0.338 594 R C 0.923 176.677 176.300 -0.909 0.000 1.062 594 R CA -0.459 55.064 56.100 -0.963 0.000 0.902 594 R CB 0.857 30.265 30.300 -1.488 0.000 1.050 594 R HN 0.696 nan 8.270 nan 0.000 0.461 595 L N 4.251 125.093 121.223 -0.635 0.000 2.054 595 L HA -0.238 4.102 4.340 0.000 0.000 0.220 595 L C 1.674 178.371 176.870 -0.288 0.000 1.081 595 L CA 1.946 56.578 54.840 -0.346 0.000 0.780 595 L CB -0.512 41.439 42.059 -0.180 0.000 0.893 595 L HN 0.815 nan 8.230 nan 0.000 0.438 596 W N -0.670 120.483 121.300 -0.244 0.000 2.342 596 W HA -0.129 4.532 4.660 0.000 0.000 0.297 596 W C 1.978 178.406 176.519 -0.152 0.000 1.213 596 W CA 1.007 58.197 57.345 -0.257 0.000 1.251 596 W CB -1.094 28.081 29.460 -0.475 0.000 1.136 596 W HN 0.189 nan 8.180 nan 0.000 0.526 597 E N 0.881 120.897 120.200 -0.307 0.000 2.208 597 E HA -0.141 4.209 4.350 0.000 0.000 0.193 597 E C 2.147 178.659 176.600 -0.147 0.000 0.988 597 E CA 1.608 57.917 56.400 -0.151 0.000 0.828 597 E CB -0.192 29.378 29.700 -0.217 0.000 0.763 597 E HN 0.292 nan 8.360 nan 0.000 0.478 598 V N 0.827 120.606 119.914 -0.225 0.000 2.871 598 V HA -0.129 3.991 4.120 0.000 0.000 0.256 598 V C 1.874 177.846 176.094 -0.202 0.000 1.082 598 V CA 1.138 63.287 62.300 -0.251 0.000 1.105 598 V CB -0.301 31.318 31.823 -0.340 0.000 0.713 598 V HN 0.236 nan 8.190 nan 0.000 0.473 599 L N -1.086 120.053 121.223 -0.140 0.000 2.693 599 L HA 0.305 4.645 4.340 0.000 0.000 0.235 599 L C 0.384 177.258 176.870 0.007 0.000 1.127 599 L CA 0.018 54.815 54.840 -0.073 0.000 0.914 599 L CB -0.081 41.951 42.059 -0.045 0.000 1.193 599 L HN 0.273 nan 8.230 nan 0.000 0.502 600 Q N 1.612 121.420 119.800 0.013 0.000 2.438 600 Q HA -0.141 4.200 4.340 0.000 0.000 0.356 600 Q C -0.859 175.196 176.000 0.091 0.000 1.438 600 Q CA 0.574 56.411 55.803 0.055 0.000 0.973 600 Q CB -0.982 27.778 28.738 0.036 0.000 1.151 600 Q HN 0.442 nan 8.270 nan 0.000 0.328 601 I N 1.067 121.713 120.570 0.128 0.000 2.466 601 I HA 0.222 4.393 4.170 0.000 0.000 0.289 601 I C 0.396 176.599 176.117 0.144 0.000 1.026 601 I CA -1.042 60.337 61.300 0.131 0.000 1.078 601 I CB 1.810 39.892 38.000 0.137 0.000 1.249 601 I HN 0.207 nan 8.210 nan 0.000 0.429 602 E N 4.702 124.970 120.200 0.113 0.000 2.820 602 E HA -0.103 4.247 4.350 0.000 0.000 0.251 602 E C -1.120 175.557 176.600 0.128 0.000 0.944 602 E CA 1.264 57.723 56.400 0.099 0.000 0.955 602 E CB 0.082 29.820 29.700 0.063 0.000 0.904 602 E HN 0.418 nan 8.360 nan 0.000 0.513 603 H N 1.779 120.816 119.070 -0.055 0.000 2.894 603 H HA 0.242 4.798 4.556 0.000 0.000 0.367 603 H C 0.245 175.478 175.328 -0.158 0.000 1.144 603 H CA -0.661 55.270 56.048 -0.196 0.000 1.180 603 H CB 0.991 30.500 29.762 -0.421 0.000 1.758 603 H HN 0.405 nan 8.280 nan 0.000 0.541 604 K N 1.916 122.021 120.400 -0.492 0.000 1.975 604 K HA -0.084 4.236 4.320 0.000 0.000 0.225 604 K C 0.403 176.894 176.600 -0.181 0.000 1.050 604 K CA 2.194 58.296 56.287 -0.309 0.000 0.992 604 K CB 0.150 32.434 32.500 -0.360 0.000 0.738 604 K HN 0.705 nan 8.250 nan 0.000 0.446 605 E N -1.688 118.386 120.200 -0.210 0.000 3.182 605 E HA 0.083 4.433 4.350 0.000 0.000 0.283 605 E C -1.053 175.583 176.600 0.061 0.000 1.167 605 E CA 0.185 56.579 56.400 -0.009 0.000 2.016 605 E CB 0.943 30.642 29.700 -0.002 0.000 2.094 605 E HN 0.397 nan 8.360 nan 0.000 1.000 606 E N 0.412 120.601 120.200 -0.019 0.000 2.565 606 E HA 0.134 4.484 4.350 0.000 0.000 0.289 606 E C -1.599 175.021 176.600 0.033 0.000 1.182 606 E CA -0.299 56.139 56.400 0.064 0.000 0.932 606 E CB -0.016 29.849 29.700 0.276 0.000 1.145 606 E HN 0.087 nan 8.360 nan 0.000 0.440 607 L N 1.950 123.200 121.223 0.045 0.000 2.490 607 L HA 0.318 4.658 4.340 0.000 0.000 0.245 607 L C 1.624 178.529 176.870 0.058 0.000 1.185 607 L CA -0.650 54.209 54.840 0.032 0.000 0.813 607 L CB 0.329 42.406 42.059 0.030 0.000 1.233 607 L HN 0.738 nan 8.230 nan 0.000 0.489 608 E N 0.173 120.398 120.200 0.041 0.000 2.030 608 E HA -0.023 4.327 4.350 0.000 0.000 0.189 608 E C 0.070 176.700 176.600 0.050 0.000 0.974 608 E CA 0.907 57.332 56.400 0.042 0.000 0.807 608 E CB 0.454 30.170 29.700 0.027 0.000 0.771 608 E HN 0.409 nan 8.360 nan 0.000 0.451 609 E N 0.924 121.151 120.200 0.046 0.000 2.146 609 E HA 0.300 4.651 4.350 0.000 0.000 0.282 609 E C -0.163 176.477 176.600 0.066 0.000 0.989 609 E CA -0.103 56.326 56.400 0.048 0.000 0.799 609 E CB 1.268 30.989 29.700 0.035 0.000 1.088 609 E HN 0.178 nan 8.360 nan 0.000 0.397 610 M N 1.057 120.705 119.600 0.080 0.000 2.691 610 M HA 0.465 4.945 4.480 0.000 0.000 0.293 610 M C -0.512 175.839 176.300 0.086 0.000 1.259 610 M CA -1.067 54.298 55.300 0.108 0.000 0.827 610 M CB 1.733 34.435 32.600 0.170 0.000 1.753 610 M HN 0.002 nan 8.290 nan 0.000 0.465 611 E N 0.679 120.937 120.200 0.096 0.000 2.204 611 E HA 0.754 5.105 4.350 0.000 0.000 0.276 611 E C -1.196 175.443 176.600 0.066 0.000 0.974 611 E CA -0.594 55.848 56.400 0.070 0.000 0.815 611 E CB 1.960 31.701 29.700 0.068 0.000 1.119 611 E HN 0.692 nan 8.360 nan 0.000 0.393 612 A N 2.178 125.021 122.820 0.039 0.000 2.353 612 A HA 0.467 4.788 4.320 0.000 0.000 0.299 612 A C -1.053 176.537 177.584 0.011 0.000 1.089 612 A CA -0.721 51.330 52.037 0.023 0.000 0.736 612 A CB 1.020 20.026 19.000 0.010 0.000 1.195 612 A HN 0.406 nan 8.150 nan 0.000 0.447 613 V N 5.042 124.961 119.914 0.008 0.000 2.353 613 V HA 0.183 4.303 4.120 0.000 0.000 0.264 613 V C -0.044 176.023 176.094 -0.045 0.000 1.049 613 V CA -0.427 61.866 62.300 -0.011 0.000 0.896 613 V CB 0.285 32.106 31.823 -0.003 0.000 1.025 613 V HN 0.669 nan 8.190 nan 0.000 0.475 614 I N 6.266 126.802 120.570 -0.057 0.000 2.575 614 I HA 0.348 4.518 4.170 0.000 0.000 0.285 614 I C 0.210 176.235 176.117 -0.155 0.000 1.085 614 I CA -0.100 61.143 61.300 -0.096 0.000 1.403 614 I CB 1.158 39.118 38.000 -0.067 0.000 1.409 614 I HN 0.469 nan 8.210 nan 0.000 0.557 615 V N 5.279 125.023 119.914 -0.284 0.000 2.655 615 V HA 0.612 4.733 4.120 0.000 0.000 0.301 615 V C -0.261 175.620 176.094 -0.355 0.000 1.082 615 V CA -1.020 61.088 62.300 -0.319 0.000 0.899 615 V CB 1.877 33.467 31.823 -0.389 0.000 1.014 615 V HN 0.914 nan 8.190 nan 0.000 0.429 616 R N 3.644 124.029 120.500 -0.192 0.000 2.543 616 R HA 0.911 5.251 4.340 0.000 0.000 0.268 616 R C -1.216 175.024 176.300 -0.100 0.000 1.067 616 R CA -0.477 55.547 56.100 -0.127 0.000 1.142 616 R CB 1.932 32.192 30.300 -0.067 0.000 1.110 616 R HN 1.098 nan 8.270 nan 0.000 0.549 617 V N -0.144 119.749 119.914 -0.035 0.000 3.242 617 V HA 0.420 4.541 4.120 0.000 0.000 0.298 617 V C 1.074 177.178 176.094 0.016 0.000 1.352 617 V CA 0.311 62.611 62.300 0.001 0.000 1.052 617 V CB 1.524 33.381 31.823 0.057 0.000 1.101 617 V HN 1.071 nan 8.190 nan 0.000 0.446 618 G N 3.239 112.046 108.800 0.013 0.000 2.928 618 G HA2 -0.390 3.570 3.960 0.000 0.000 0.329 618 G HA3 -0.390 3.570 3.960 0.000 0.000 0.329 618 G C 0.669 175.577 174.900 0.013 0.000 1.006 618 G CA 1.628 46.736 45.100 0.013 0.000 0.883 618 G HN 1.017 nan 8.290 nan 0.000 0.946 619 N N 0.604 119.318 118.700 0.024 0.000 2.159 619 N HA 0.136 4.876 4.740 0.000 0.000 0.217 619 N C 1.307 176.835 175.510 0.030 0.000 1.223 619 N CA 0.040 53.103 53.050 0.021 0.000 0.896 619 N CB 0.904 39.404 38.487 0.021 0.000 1.064 619 N HN 0.477 nan 8.380 nan 0.000 0.518 620 R N 1.144 121.673 120.500 0.050 0.000 2.650 620 R HA 0.385 4.725 4.340 0.000 0.000 0.232 620 R C 0.135 176.471 176.300 0.059 0.000 1.247 620 R CA -0.261 55.886 56.100 0.079 0.000 1.061 620 R CB 0.449 30.836 30.300 0.145 0.000 1.279 620 R HN -0.137 nan 8.270 nan 0.000 0.549 621 K N 0.510 120.967 120.400 0.096 0.000 2.132 621 K HA 0.029 4.349 4.320 0.000 0.000 0.377 621 K C -1.975 174.659 176.600 0.056 0.000 1.694 621 K CA -0.234 56.055 56.287 0.003 0.000 1.105 621 K CB 0.024 32.515 32.500 -0.014 0.000 1.396 621 K HN 0.604 nan 8.250 nan 0.000 0.463 622 Y N -0.184 120.123 120.300 0.012 0.000 2.621 622 Y HA 0.886 5.437 4.550 0.001 0.000 0.334 622 Y C 0.300 176.198 175.900 -0.004 0.000 1.074 622 Y CA -0.849 57.251 58.100 -0.001 0.000 1.149 622 Y CB 1.223 39.724 38.460 0.068 0.000 1.302 622 Y HN 0.265 nan 8.280 nan 0.000 0.501 623 G N 0.820 109.718 108.800 0.165 0.000 2.434 623 G HA2 0.641 4.601 3.960 0.000 0.000 0.330 623 G HA3 0.641 4.601 3.960 0.000 0.000 0.330 623 G C -1.463 173.552 174.900 0.191 0.000 1.155 623 G CA -1.027 44.117 45.100 0.073 0.000 0.917 623 G HN 0.700 nan 8.290 nan 0.000 0.493 624 I N 1.399 122.030 120.570 0.101 0.000 2.503 624 I HA 0.155 4.326 4.170 0.000 0.000 0.282 624 I C -0.356 175.762 176.117 0.002 0.000 1.059 624 I CA -0.715 60.643 61.300 0.097 0.000 1.081 624 I CB 2.129 40.199 38.000 0.117 0.000 1.210 624 I HN 0.076 nan 8.210 nan 0.000 0.450 625 V N 6.866 126.733 119.914 -0.078 0.000 2.614 625 V HA 0.336 4.456 4.120 0.000 0.000 0.291 625 V C 0.300 176.372 176.094 -0.036 0.000 1.049 625 V CA -0.228 62.029 62.300 -0.071 0.000 1.038 625 V CB 1.477 33.212 31.823 -0.146 0.000 0.980 625 V HN 0.549 nan 8.190 nan 0.000 0.481 626 V N 1.298 121.306 119.914 0.157 0.000 3.141 626 V HA 0.635 4.755 4.120 0.000 0.000 0.312 626 V C 0.402 176.720 176.094 0.372 0.000 1.157 626 V CA -0.583 61.891 62.300 0.289 0.000 1.041 626 V CB 2.095 34.015 31.823 0.162 0.000 1.071 626 V HN 0.577 nan 8.190 nan 0.000 0.441 627 D N 0.314 120.902 120.400 0.314 0.000 2.107 627 D HA 0.095 4.735 4.640 0.000 0.000 0.204 627 D C 0.240 176.618 176.300 0.129 0.000 0.978 627 D CA 1.722 55.834 54.000 0.186 0.000 0.852 627 D CB 0.338 41.210 40.800 0.120 0.000 1.008 627 D HN 0.809 nan 8.370 nan 0.000 0.458 628 D N -0.623 119.846 120.400 0.115 0.000 2.687 628 D HA 0.406 5.047 4.640 0.000 0.000 0.264 628 D C -0.743 175.607 176.300 0.084 0.000 1.091 628 D CA -0.538 53.513 54.000 0.085 0.000 1.123 628 D CB 2.050 42.890 40.800 0.066 0.000 1.407 628 D HN -0.132 nan 8.370 nan 0.000 0.591 629 L N 0.340 121.602 121.223 0.064 0.000 2.354 629 L HA 0.359 4.699 4.340 0.000 0.000 0.264 629 L C -0.094 176.804 176.870 0.047 0.000 1.008 629 L CA -0.368 54.506 54.840 0.058 0.000 0.819 629 L CB 1.922 44.009 42.059 0.047 0.000 1.339 629 L HN 0.294 nan 8.230 nan 0.000 0.420 630 L N 1.625 122.875 121.223 0.044 0.000 3.259 630 L HA 0.631 4.971 4.340 0.000 0.000 0.292 630 L C 0.517 177.403 176.870 0.026 0.000 1.219 630 L CA 0.661 55.521 54.840 0.034 0.000 1.035 630 L CB 0.320 42.400 42.059 0.035 0.000 1.424 630 L HN 0.826 nan 8.230 nan 0.000 0.603 631 G N -0.251 108.565 108.800 0.027 0.000 2.728 631 G HA2 -0.184 3.776 3.960 0.000 0.000 0.294 631 G HA3 -0.184 3.776 3.960 0.000 0.000 0.294 631 G C -0.496 174.415 174.900 0.019 0.000 1.342 631 G CA -0.653 44.459 45.100 0.020 0.000 0.866 631 G HN 0.110 nan 8.290 nan 0.000 0.534 632 Q N -0.376 119.432 119.800 0.014 0.000 2.237 632 Q HA 0.624 4.964 4.340 0.000 0.000 0.219 632 Q C -0.567 175.439 176.000 0.010 0.000 0.999 632 Q CA -0.294 55.516 55.803 0.012 0.000 0.959 632 Q CB 1.213 29.956 28.738 0.009 0.000 1.173 632 Q HN 0.685 nan 8.270 nan 0.000 0.527 633 D N -0.530 119.875 120.400 0.008 0.000 2.842 633 D HA 0.130 4.771 4.640 0.000 0.000 0.248 633 D C -1.993 174.310 176.300 0.005 0.000 1.140 633 D CA -0.495 53.509 54.000 0.006 0.000 0.728 633 D CB 1.321 42.124 40.800 0.005 0.000 1.595 633 D HN 0.335 nan 8.370 nan 0.000 0.450 634 D N 1.456 121.858 120.400 0.004 0.000 2.210 634 D HA 0.653 5.293 4.640 0.000 0.000 0.249 634 D C 0.126 176.429 176.300 0.005 0.000 1.078 634 D CA -0.098 53.905 54.000 0.004 0.000 0.875 634 D CB 1.128 41.930 40.800 0.004 0.000 1.175 634 D HN 0.412 nan 8.370 nan 0.000 0.440 635 I N -2.131 118.443 120.570 0.006 0.000 3.195 635 I HA 0.721 4.891 4.170 0.000 0.000 0.313 635 I C -1.272 174.853 176.117 0.013 0.000 1.237 635 I CA -1.428 59.876 61.300 0.007 0.000 0.963 635 I CB 1.976 39.977 38.000 0.001 0.000 1.278 635 I HN 0.139 nan 8.210 nan 0.000 0.460 636 V N 0.794 120.719 119.914 0.018 0.000 2.656 636 V HA 0.591 4.712 4.120 0.000 0.000 0.307 636 V C -0.148 175.964 176.094 0.031 0.000 1.051 636 V CA -0.764 61.555 62.300 0.031 0.000 0.893 636 V CB 1.190 33.040 31.823 0.045 0.000 0.999 636 V HN 0.642 nan 8.190 nan 0.000 0.426 637 I N 2.538 123.127 120.570 0.032 0.000 2.648 637 I HA 0.515 4.685 4.170 0.000 0.000 0.284 637 I C 0.294 176.430 176.117 0.032 0.000 1.153 637 I CA -0.035 61.277 61.300 0.020 0.000 1.426 637 I CB -0.263 37.738 38.000 0.002 0.000 1.381 637 I HN 0.465 nan 8.210 nan 0.000 0.571 638 K N 3.668 124.079 120.400 0.018 0.000 2.507 638 K HA 0.372 4.692 4.320 0.000 0.000 0.252 638 K C -0.691 175.921 176.600 0.020 0.000 0.943 638 K CA -0.640 55.664 56.287 0.028 0.000 0.808 638 K CB 2.024 34.538 32.500 0.024 0.000 1.142 638 K HN 0.658 nan 8.250 nan 0.000 0.426 639 S N 2.727 118.444 115.700 0.028 0.000 2.549 639 S HA 0.227 4.697 4.470 0.000 0.000 0.283 639 S C 0.391 175.033 174.600 0.071 0.000 1.320 639 S CA -0.663 57.560 58.200 0.038 0.000 1.058 639 S CB -0.016 63.203 63.200 0.031 0.000 0.882 639 S HN 0.470 nan 8.310 nan 0.000 0.498 640 L N 3.874 125.161 121.223 0.107 0.000 2.352 640 L HA 0.723 5.063 4.340 0.000 0.000 0.272 640 L C 0.696 177.787 176.870 0.368 0.000 1.109 640 L CA -0.630 54.335 54.840 0.209 0.000 0.952 640 L CB -0.847 41.276 42.059 0.106 0.000 1.314 640 L HN 0.865 nan 8.230 nan 0.000 0.427 641 G N 2.523 111.441 108.800 0.196 0.000 2.992 641 G HA2 -0.340 3.620 3.960 0.000 0.000 0.340 641 G HA3 -0.340 3.620 3.960 0.000 0.000 0.340 641 G C 0.274 175.208 174.900 0.056 0.000 1.539 641 G CA 0.384 45.538 45.100 0.091 0.000 0.997 641 G HN 0.820 nan 8.290 nan 0.000 0.561 642 K N -0.342 120.050 120.400 -0.012 0.000 2.228 642 K HA 0.200 4.520 4.320 0.000 0.000 0.202 642 K C 2.664 179.234 176.600 -0.050 0.000 1.051 642 K CA 1.793 58.072 56.287 -0.013 0.000 0.960 642 K CB -0.151 32.335 32.500 -0.023 0.000 0.743 642 K HN 1.046 nan 8.250 nan 0.000 0.458 643 V N -0.070 119.746 119.914 -0.162 0.000 2.295 643 V HA -0.165 3.955 4.120 0.000 0.000 0.246 643 V C 1.343 177.308 176.094 -0.215 0.000 1.049 643 V CA 1.703 63.832 62.300 -0.284 0.000 1.024 643 V CB -0.424 31.055 31.823 -0.573 0.000 0.648 643 V HN 0.244 nan 8.190 nan 0.000 0.447 644 F N 0.689 120.658 119.950 0.032 0.000 2.802 644 F HA 0.187 4.714 4.527 0.000 0.000 0.300 644 F C 2.683 178.511 175.800 0.046 0.000 1.168 644 F CA 0.978 59.007 58.000 0.048 0.000 1.433 644 F CB -1.156 37.881 39.000 0.061 0.000 1.115 644 F HN 0.161 nan 8.300 nan 0.000 0.582 645 S N 0.545 116.349 115.700 0.173 0.000 2.444 645 S HA -0.263 4.207 4.470 0.000 0.000 0.244 645 S C 2.238 176.896 174.600 0.095 0.000 1.025 645 S CA 1.798 60.066 58.200 0.114 0.000 0.995 645 S CB -0.365 62.876 63.200 0.068 0.000 0.781 645 S HN 0.689 nan 8.310 nan 0.000 0.496 646 E N 0.315 120.575 120.200 0.100 0.000 2.204 646 E HA -0.057 4.293 4.350 0.000 0.000 0.194 646 E C 0.337 176.977 176.600 0.067 0.000 0.989 646 E CA 0.612 57.055 56.400 0.072 0.000 0.824 646 E CB -0.379 29.362 29.700 0.069 0.000 0.756 646 E HN 0.338 nan 8.360 nan 0.000 0.477 647 V N 3.546 123.525 119.914 0.108 0.000 2.485 647 V HA -0.051 4.070 4.120 0.000 0.000 0.287 647 V C 1.377 177.484 176.094 0.023 0.000 1.022 647 V CA 0.606 62.950 62.300 0.072 0.000 1.067 647 V CB 0.951 32.864 31.823 0.149 0.000 0.967 647 V HN 0.355 nan 8.190 nan 0.000 0.479 648 K N 2.854 123.222 120.400 -0.054 0.000 2.287 648 K HA 0.089 4.409 4.320 0.000 0.000 0.199 648 K C 1.257 177.767 176.600 -0.150 0.000 1.061 648 K CA 0.179 56.422 56.287 -0.074 0.000 0.976 648 K CB 0.110 32.562 32.500 -0.080 0.000 0.898 648 K HN 0.464 nan 8.250 nan 0.000 0.492 649 E N 0.900 120.915 120.200 -0.307 0.000 2.284 649 E HA -0.083 4.267 4.350 0.000 0.000 0.200 649 E C -0.432 175.807 176.600 -0.602 0.000 1.008 649 E CA 1.095 57.163 56.400 -0.553 0.000 0.829 649 E CB -0.261 28.927 29.700 -0.854 0.000 0.744 649 E HN 0.252 nan 8.360 nan 0.000 0.491 650 F N -0.922 119.021 119.950 -0.013 0.000 2.540 650 F HA 0.288 4.816 4.527 0.000 0.000 0.317 650 F C 0.806 176.596 175.800 -0.017 0.000 1.104 650 F CA -1.259 56.736 58.000 -0.008 0.000 0.913 650 F CB 1.944 40.925 39.000 -0.032 0.000 1.170 650 F HN -0.212 nan 8.300 nan 0.000 0.450 651 S N -0.059 115.747 115.700 0.177 0.000 2.557 651 S HA 0.676 5.146 4.470 0.000 0.000 0.223 651 S C 0.478 175.114 174.600 0.060 0.000 0.969 651 S CA 0.098 58.349 58.200 0.084 0.000 0.927 651 S CB -0.111 63.115 63.200 0.043 0.000 0.806 651 S HN 1.193 nan 8.310 nan 0.000 0.489 652 G N -0.132 108.708 108.800 0.067 0.000 2.341 652 G HA2 0.544 4.504 3.960 0.000 0.000 0.293 652 G HA3 0.544 4.504 3.960 0.000 0.000 0.293 652 G C -1.460 173.410 174.900 -0.051 0.000 1.298 652 G CA -0.298 44.808 45.100 0.010 0.000 0.868 652 G HN 0.819 nan 8.290 nan 0.000 0.540 653 A N -1.304 121.475 122.820 -0.068 0.000 2.486 653 A HA 1.173 5.493 4.320 0.000 0.000 0.289 653 A C -0.115 177.426 177.584 -0.071 0.000 1.176 653 A CA 0.229 52.195 52.037 -0.119 0.000 0.757 653 A CB 1.548 20.457 19.000 -0.152 0.000 1.337 653 A HN 2.656 nan 8.150 nan 0.000 0.423 654 A N -0.192 122.577 122.820 -0.084 0.000 2.589 654 A HA 0.653 4.973 4.320 0.000 0.000 0.296 654 A C -1.392 176.157 177.584 -0.059 0.000 1.062 654 A CA -0.372 51.635 52.037 -0.050 0.000 0.686 654 A CB 0.716 19.695 19.000 -0.035 0.000 1.282 654 A HN 0.820 nan 8.150 nan 0.000 0.404 655 I N 2.789 123.338 120.570 -0.036 0.000 2.328 655 I HA 0.286 4.457 4.170 0.000 0.000 0.287 655 I C -0.259 175.842 176.117 -0.027 0.000 1.012 655 I CA -0.383 60.895 61.300 -0.037 0.000 1.195 655 I CB 1.055 39.039 38.000 -0.026 0.000 1.350 655 I HN 0.511 nan 8.210 nan 0.000 0.464 656 L N 4.670 125.873 121.223 -0.033 0.000 2.467 656 L HA 0.203 4.543 4.340 0.000 0.000 0.270 656 L C 1.839 178.699 176.870 -0.016 0.000 1.205 656 L CA 0.005 54.832 54.840 -0.023 0.000 0.828 656 L CB 0.480 42.522 42.059 -0.027 0.000 1.101 656 L HN 0.779 nan 8.230 nan 0.000 0.479 657 G N 0.358 109.152 108.800 -0.010 0.000 2.475 657 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 657 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 657 G C 1.133 176.027 174.900 -0.009 0.000 1.125 657 G CA 0.986 46.082 45.100 -0.007 0.000 0.755 657 G HN 0.906 nan 8.290 nan 0.000 0.565 658 D N 0.057 120.450 120.400 -0.012 0.000 2.280 658 D HA 0.017 4.657 4.640 0.000 0.000 0.206 658 D C 2.097 178.388 176.300 -0.015 0.000 0.988 658 D CA 2.084 56.077 54.000 -0.013 0.000 0.886 658 D CB -0.410 40.381 40.800 -0.015 0.000 0.914 658 D HN 0.484 nan 8.370 nan 0.000 0.473 659 G N -1.247 107.543 108.800 -0.018 0.000 2.194 659 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 659 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 659 G C 0.371 175.255 174.900 -0.027 0.000 0.987 659 G CA 0.610 45.699 45.100 -0.019 0.000 0.635 659 G HN 0.777 nan 8.290 nan 0.000 0.520 660 S N -0.177 115.503 115.700 -0.033 0.000 2.722 660 S HA 0.843 5.313 4.470 0.000 0.000 0.292 660 S C 0.220 174.781 174.600 -0.064 0.000 1.135 660 S CA -0.773 57.399 58.200 -0.047 0.000 1.003 660 S CB 1.941 65.112 63.200 -0.048 0.000 1.067 660 S HN 0.666 nan 8.310 nan 0.000 0.546 661 I N 0.760 121.276 120.570 -0.090 0.000 2.577 661 I HA 0.699 4.869 4.170 0.000 0.000 0.305 661 I C 0.041 176.051 176.117 -0.178 0.000 0.986 661 I CA -1.052 60.174 61.300 -0.124 0.000 1.189 661 I CB 1.651 39.568 38.000 -0.139 0.000 1.355 661 I HN 0.858 nan 8.210 nan 0.000 0.476 662 A N 6.003 128.703 122.820 -0.200 0.000 2.398 662 A HA 0.730 5.050 4.320 0.000 0.000 0.301 662 A C -1.020 176.380 177.584 -0.305 0.000 1.041 662 A CA -0.519 51.359 52.037 -0.264 0.000 0.711 662 A CB 1.249 20.155 19.000 -0.156 0.000 1.240 662 A HN 0.664 nan 8.150 nan 0.000 0.420 663 L N 2.903 123.834 121.223 -0.488 0.000 2.276 663 L HA 0.377 4.717 4.340 0.000 0.000 0.286 663 L C -0.302 176.474 176.870 -0.156 0.000 1.061 663 L CA -0.327 54.226 54.840 -0.477 0.000 0.807 663 L CB 1.152 42.597 42.059 -1.023 0.000 1.177 663 L HN 0.593 nan 8.230 nan 0.000 0.429 664 I N 4.911 125.451 120.570 -0.049 0.000 2.406 664 I HA 0.046 4.216 4.170 0.000 0.000 0.293 664 I C 0.581 176.833 176.117 0.226 0.000 1.101 664 I CA -0.278 61.068 61.300 0.077 0.000 1.334 664 I CB 0.210 38.233 38.000 0.038 0.000 1.421 664 I HN 0.379 nan 8.210 nan 0.000 0.513 665 I N 5.456 126.201 120.570 0.290 0.000 3.003 665 I HA -0.146 4.024 4.170 0.000 0.000 0.294 665 I C 0.611 176.820 176.117 0.153 0.000 1.237 665 I CA 0.597 62.072 61.300 0.291 0.000 1.417 665 I CB -0.011 38.109 38.000 0.201 0.000 1.340 665 I HN 0.621 nan 8.210 nan 0.000 0.594 666 N N 4.297 123.048 118.700 0.086 0.000 2.696 666 N HA 0.227 4.967 4.740 0.000 0.000 0.246 666 N C 0.561 176.096 175.510 0.041 0.000 1.057 666 N CA -0.454 52.624 53.050 0.045 0.000 0.867 666 N CB 0.995 39.494 38.487 0.019 0.000 1.141 666 N HN 0.307 nan 8.380 nan 0.000 0.517 667 V N 2.096 122.049 119.914 0.066 0.000 2.250 667 V HA -0.344 3.776 4.120 0.000 0.000 0.253 667 V C 2.214 178.405 176.094 0.161 0.000 1.065 667 V CA 2.594 64.974 62.300 0.134 0.000 1.039 667 V CB -1.092 30.758 31.823 0.044 0.000 0.647 667 V HN 0.851 nan 8.190 nan 0.000 0.446 668 S N 0.103 115.851 115.700 0.080 0.000 2.528 668 S HA -0.049 4.422 4.470 0.000 0.000 0.244 668 S C 1.679 176.279 174.600 -0.000 0.000 0.982 668 S CA 1.183 59.415 58.200 0.053 0.000 0.953 668 S CB -0.506 62.707 63.200 0.021 0.000 0.754 668 S HN 0.655 nan 8.310 nan 0.000 0.529 669 G N 2.134 110.916 108.800 -0.028 0.000 2.615 669 G HA2 0.139 4.099 3.960 0.000 0.000 0.213 669 G HA3 0.139 4.099 3.960 0.000 0.000 0.213 669 G C 1.213 176.008 174.900 -0.176 0.000 1.215 669 G CA 0.354 45.397 45.100 -0.096 0.000 0.843 669 G HN 0.389 nan 8.290 nan 0.000 0.571 670 I N 0.659 121.099 120.570 -0.216 0.000 2.308 670 I HA -0.237 3.933 4.170 0.000 0.000 0.248 670 I C 1.606 177.402 176.117 -0.535 0.000 1.002 670 I CA 1.981 63.056 61.300 -0.375 0.000 1.307 670 I CB -1.425 36.363 38.000 -0.352 0.000 0.997 670 I HN 0.244 nan 8.210 nan 0.000 0.431 671 V N 0.000 119.634 119.914 -0.467 0.000 2.409 671 V HA 0.000 4.120 4.120 0.000 0.000 0.244 671 V CA 0.000 62.051 62.300 -0.415 0.000 1.235 671 V CB 0.000 31.619 31.823 -0.340 0.000 1.184 671 V HN 0.000 nan 8.190 nan 0.000 0.556