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 3db1_1_A DATA FIRST_RESID 356 DATA SEQUENCE ISRRGILVIR HGERVDQVFG KSWLQQCTTA DGKYYRPDLN FPRSLPRRSN DATA SEQUENCE GIKDFENDPP LSSCGIFQAR LAGEALLDSG VRVTAVFASP ALRCVQTAKH DATA SEQUENCE ILEELKLEKK LKIRVEPGIF EWMKWEASKA TLTFLTLEEL KEANFNVDLD DATA SEQUENCE YRPALPRCSL MPAESYDQYV ERCAVSMGQI INTCPQDMGI TLIVSHSSAL DATA SEQUENCE DSCTRPLLGL PPRECGDFAQ LVRKIPSLGM CFCEENREDG KWDLVNPPVK DATA SEQUENCE TLTHGANSVF NWRNWIS 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 356 I HA 0.000 nan 4.170 nan 0.000 0.288 356 I C 0.000 176.116 176.117 -0.002 0.000 1.063 356 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 356 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 357 S N 2.023 117.724 115.700 0.001 0.000 2.654 357 S HA 0.767 5.237 4.470 0.000 0.000 0.283 357 S C -0.341 174.253 174.600 -0.010 0.000 1.180 357 S CA -0.856 57.348 58.200 0.008 0.000 1.021 357 S CB 1.883 65.095 63.200 0.021 0.000 1.018 357 S HN 0.778 nan 8.310 nan 0.000 0.532 358 R N -0.126 120.367 120.500 -0.010 0.000 2.923 358 R HA 0.521 4.861 4.340 0.000 0.000 0.252 358 R C -0.331 175.956 176.300 -0.022 0.000 1.130 358 R CA -1.019 55.052 56.100 -0.048 0.000 1.043 358 R CB 1.254 31.501 30.300 -0.088 0.000 1.205 358 R HN 0.705 nan 8.270 nan 0.000 0.495 359 R N 0.014 120.473 120.500 -0.068 0.000 2.349 359 R HA 0.406 4.746 4.340 0.000 0.000 0.299 359 R C -0.762 175.562 176.300 0.040 0.000 1.027 359 R CA -0.159 55.942 56.100 0.002 0.000 0.958 359 R CB 1.236 31.523 30.300 -0.022 0.000 1.047 359 R HN 0.800 nan 8.270 nan 0.000 0.468 360 G N 3.826 112.742 108.800 0.193 0.000 2.563 360 G HA2 0.521 4.481 3.960 0.000 0.000 0.302 360 G HA3 0.521 4.481 3.960 0.000 0.000 0.302 360 G C -1.227 173.903 174.900 0.383 0.000 1.301 360 G CA -0.590 44.664 45.100 0.255 0.000 0.965 360 G HN 0.427 nan 8.290 nan 0.000 0.480 361 I N 1.420 122.185 120.570 0.326 0.000 2.389 361 I HA 0.336 4.506 4.170 0.000 0.000 0.288 361 I C -1.032 175.318 176.117 0.387 0.000 0.999 361 I CA -0.743 60.697 61.300 0.233 0.000 1.129 361 I CB 1.625 39.593 38.000 -0.054 0.000 1.288 361 I HN 0.261 nan 8.210 nan 0.000 0.444 362 L N 8.760 130.180 121.223 0.328 0.000 2.301 362 L HA 0.452 4.792 4.340 0.000 0.000 0.278 362 L C -0.518 176.424 176.870 0.120 0.000 1.022 362 L CA -0.395 54.602 54.840 0.262 0.000 0.854 362 L CB 1.317 43.402 42.059 0.043 0.000 1.226 362 L HN 0.248 nan 8.230 nan 0.000 0.429 363 V N 6.509 126.487 119.914 0.106 0.000 2.498 363 V HA 0.409 4.529 4.120 0.000 0.000 0.279 363 V C 0.296 176.414 176.094 0.039 0.000 1.048 363 V CA -0.164 62.172 62.300 0.060 0.000 0.967 363 V CB 1.180 33.033 31.823 0.050 0.000 0.988 363 V HN 0.570 nan 8.190 nan 0.000 0.473 364 I N 4.781 125.364 120.570 0.022 0.000 2.499 364 I HA 0.448 4.619 4.170 0.000 0.000 0.288 364 I C 0.129 176.230 176.117 -0.025 0.000 1.048 364 I CA -0.650 60.646 61.300 -0.006 0.000 1.062 364 I CB 1.776 39.771 38.000 -0.008 0.000 1.238 364 I HN 0.502 nan 8.210 nan 0.000 0.426 365 R N 4.411 124.872 120.500 -0.065 0.000 2.543 365 R HA 0.182 4.522 4.340 0.000 0.000 0.277 365 R C -0.309 175.896 176.300 -0.157 0.000 1.074 365 R CA -0.301 55.708 56.100 -0.152 0.000 1.076 365 R CB 0.655 30.833 30.300 -0.203 0.000 0.993 365 R HN 0.666 nan 8.270 nan 0.000 0.459 366 H N 0.038 119.068 119.070 -0.066 0.000 2.822 366 H HA 0.253 4.809 4.556 0.000 0.000 0.373 366 H C 0.600 175.910 175.328 -0.031 0.000 1.223 366 H CA 0.010 56.028 56.048 -0.050 0.000 1.436 366 H CB 0.095 29.813 29.762 -0.072 0.000 1.439 366 H HN 0.685 nan 8.280 nan 0.000 0.618 367 G N -0.349 108.563 108.800 0.186 0.000 2.616 367 G HA2 0.087 4.047 3.960 0.000 0.000 0.268 367 G HA3 0.087 4.047 3.960 0.000 0.000 0.268 367 G C -0.560 174.460 174.900 0.199 0.000 1.213 367 G CA -0.639 44.531 45.100 0.117 0.000 0.926 367 G HN 0.920 nan 8.290 nan 0.000 0.523 368 E N -0.051 120.210 120.200 0.102 0.000 2.652 368 E HA -0.019 4.332 4.350 0.000 0.000 0.255 368 E C 0.577 177.200 176.600 0.039 0.000 0.952 368 E CA 0.126 56.571 56.400 0.075 0.000 0.947 368 E CB 0.298 30.028 29.700 0.050 0.000 0.912 368 E HN 0.454 nan 8.360 nan 0.000 0.489 369 R N 2.504 123.009 120.500 0.007 0.000 2.486 369 R HA 0.202 4.542 4.340 0.000 0.000 0.286 369 R C 1.215 177.396 176.300 -0.198 0.000 0.999 369 R CA -0.450 55.584 56.100 -0.110 0.000 0.993 369 R CB 0.865 31.089 30.300 -0.126 0.000 1.084 369 R HN 0.371 nan 8.270 nan 0.000 0.487 370 V N -0.716 118.983 119.914 -0.357 0.000 2.392 370 V HA -0.284 3.836 4.120 0.000 0.000 0.249 370 V C 1.676 177.573 176.094 -0.328 0.000 1.059 370 V CA 2.017 64.069 62.300 -0.413 0.000 1.051 370 V CB -0.947 30.408 31.823 -0.780 0.000 0.658 370 V HN 0.932 nan 8.190 nan 0.000 0.455 371 D N 0.257 120.377 120.400 -0.467 0.000 2.269 371 D HA -0.236 4.404 4.640 0.000 0.000 0.208 371 D C 2.075 178.341 176.300 -0.056 0.000 0.963 371 D CA 1.325 55.205 54.000 -0.200 0.000 0.864 371 D CB -0.463 40.265 40.800 -0.120 0.000 0.936 371 D HN 0.588 nan 8.370 nan 0.000 0.505 372 Q N 0.155 119.897 119.800 -0.096 0.000 2.234 372 Q HA -0.111 4.230 4.340 0.000 0.000 0.206 372 Q C 1.732 177.656 176.000 -0.126 0.000 0.980 372 Q CA 1.210 56.967 55.803 -0.076 0.000 0.869 372 Q CB 0.262 28.964 28.738 -0.060 0.000 0.912 372 Q HN 0.231 nan 8.270 nan 0.000 0.436 373 V N -1.195 118.588 119.914 -0.218 0.000 2.672 373 V HA -0.026 4.094 4.120 0.000 0.000 0.242 373 V C 0.934 176.722 176.094 -0.509 0.000 1.059 373 V CA 0.947 62.975 62.300 -0.454 0.000 1.081 373 V CB -0.030 31.332 31.823 -0.768 0.000 0.752 373 V HN 0.268 nan 8.190 nan 0.000 0.472 374 F N 0.407 120.344 119.950 -0.023 0.000 2.704 374 F HA 0.620 5.147 4.527 0.000 0.000 0.304 374 F C 1.368 177.269 175.800 0.169 0.000 1.094 374 F CA 0.461 58.519 58.000 0.095 0.000 1.275 374 F CB 0.180 39.265 39.000 0.142 0.000 1.073 374 F HN 0.255 nan 8.300 nan 0.000 0.586 375 G N 0.860 109.818 108.800 0.263 0.000 2.728 375 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 375 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 375 G C 0.572 175.685 174.900 0.355 0.000 1.342 375 G CA -0.276 44.965 45.100 0.235 0.000 0.866 375 G HN 0.231 nan 8.290 nan 0.000 0.534 376 K N 0.145 120.703 120.400 0.262 0.000 2.147 376 K HA -0.031 4.289 4.320 0.000 0.000 0.205 376 K C 2.811 179.538 176.600 0.213 0.000 1.049 376 K CA 1.940 58.389 56.287 0.271 0.000 0.936 376 K CB -0.233 32.360 32.500 0.155 0.000 0.722 376 K HN 0.740 nan 8.250 nan 0.000 0.446 377 S N 1.677 117.485 115.700 0.181 0.000 2.547 377 S HA -0.125 4.345 4.470 0.000 0.000 0.235 377 S C 1.729 176.393 174.600 0.105 0.000 0.980 377 S CA 0.291 58.554 58.200 0.105 0.000 0.941 377 S CB -0.833 62.435 63.200 0.115 0.000 0.763 377 S HN 0.563 nan 8.310 nan 0.000 0.532 378 W N 1.931 123.341 121.300 0.183 0.000 2.290 378 W HA -0.211 4.449 4.660 0.000 0.000 0.318 378 W C 1.596 178.246 176.519 0.219 0.000 1.248 378 W CA 0.751 58.243 57.345 0.245 0.000 1.263 378 W CB -1.217 28.380 29.460 0.227 0.000 1.147 378 W HN 0.315 nan 8.180 nan 0.000 0.494 379 L N 1.649 122.132 121.223 -1.235 0.000 2.079 379 L HA -0.245 4.095 4.340 0.000 0.000 0.210 379 L C 2.558 179.169 176.870 -0.432 0.000 1.081 379 L CA 2.378 56.498 54.840 -1.201 0.000 0.752 379 L CB -0.679 40.682 42.059 -1.164 0.000 0.896 379 L HN 0.105 nan 8.230 nan 0.000 0.433 380 Q N -0.479 119.163 119.800 -0.264 0.000 2.230 380 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 380 Q C 2.116 178.065 176.000 -0.085 0.000 0.963 380 Q CA 1.240 56.970 55.803 -0.123 0.000 0.866 380 Q CB -0.074 28.624 28.738 -0.067 0.000 0.931 380 Q HN 0.581 nan 8.270 nan 0.000 0.452 381 Q N -1.123 118.630 119.800 -0.079 0.000 2.369 381 Q HA -0.043 4.297 4.340 0.000 0.000 0.206 381 Q C 1.373 177.126 176.000 -0.411 0.000 0.963 381 Q CA 1.226 56.956 55.803 -0.122 0.000 0.894 381 Q CB 0.212 28.940 28.738 -0.016 0.000 0.965 381 Q HN 0.592 nan 8.270 nan 0.000 0.475 382 C N -2.624 116.398 119.300 -0.463 0.000 3.243 382 C HA 0.359 4.819 4.460 0.000 0.000 0.286 382 C C 0.652 175.365 174.990 -0.461 0.000 1.373 382 C CA -0.869 57.615 59.018 -0.891 0.000 1.749 382 C CB -0.611 26.669 27.740 -0.767 0.000 2.313 382 C HN -0.062 nan 8.230 nan 0.000 0.644 383 T N 3.357 117.828 114.554 -0.138 0.000 2.799 383 T HA 0.507 4.858 4.350 0.000 0.000 0.286 383 T C 0.564 175.363 174.700 0.166 0.000 0.973 383 T CA 0.317 62.443 62.100 0.044 0.000 1.035 383 T CB 1.378 70.247 68.868 0.000 0.000 0.932 383 T HN 0.641 nan 8.240 nan 0.000 0.469 384 T N 0.408 115.060 114.554 0.163 0.000 2.828 384 T HA 0.480 4.831 4.350 0.000 0.000 0.290 384 T C 1.764 176.476 174.700 0.019 0.000 1.019 384 T CA -0.435 61.699 62.100 0.057 0.000 1.031 384 T CB 0.842 69.701 68.868 -0.016 0.000 1.001 384 T HN 0.540 nan 8.240 nan 0.000 0.531 385 A N 0.979 123.789 122.820 -0.016 0.000 1.940 385 A HA -0.129 4.191 4.320 0.000 0.000 0.219 385 A C 2.040 179.618 177.584 -0.011 0.000 1.176 385 A CA 1.981 54.008 52.037 -0.016 0.000 0.631 385 A CB -1.169 17.812 19.000 -0.032 0.000 0.814 385 A HN 1.029 nan 8.150 nan 0.000 0.446 386 D N -0.907 119.483 120.400 -0.016 0.000 2.182 386 D HA -0.030 4.610 4.640 0.000 0.000 0.193 386 D C 1.430 177.738 176.300 0.013 0.000 0.999 386 D CA 2.987 56.984 54.000 -0.005 0.000 0.850 386 D CB -0.422 40.371 40.800 -0.013 0.000 0.994 386 D HN 0.737 nan 8.370 nan 0.000 0.450 387 G N -0.668 108.149 108.800 0.029 0.000 2.789 387 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 387 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 387 G C 0.134 175.079 174.900 0.075 0.000 0.980 387 G CA -0.043 45.084 45.100 0.045 0.000 0.848 387 G HN 0.385 nan 8.290 nan 0.000 0.591 388 K N -0.335 120.118 120.400 0.088 0.000 2.132 388 K HA 0.572 4.892 4.320 0.000 0.000 0.241 388 K C -0.762 175.956 176.600 0.196 0.000 1.000 388 K CA -0.906 55.459 56.287 0.130 0.000 0.911 388 K CB 1.484 34.045 32.500 0.102 0.000 1.093 388 K HN 0.097 nan 8.250 nan 0.000 0.460 389 Y N 1.698 122.042 120.300 0.072 0.000 2.310 389 Y HA 0.238 4.788 4.550 0.000 0.000 0.326 389 Y C -0.889 175.078 175.900 0.112 0.000 1.151 389 Y CA -0.280 57.846 58.100 0.044 0.000 1.195 389 Y CB 0.523 38.987 38.460 0.006 0.000 1.210 389 Y HN 0.505 nan 8.280 nan 0.000 0.483 390 Y N 2.137 121.967 120.300 -0.785 0.000 2.625 390 Y HA 0.676 5.226 4.550 0.000 0.000 0.338 390 Y C -1.580 173.741 175.900 -0.966 0.000 1.123 390 Y CA -1.962 55.715 58.100 -0.704 0.000 1.046 390 Y CB 1.119 39.363 38.460 -0.359 0.000 1.299 390 Y HN 0.519 nan 8.280 nan 0.000 0.464 391 R N 2.862 122.981 120.500 -0.634 0.000 2.230 391 R HA 0.299 4.639 4.340 0.000 0.000 0.337 391 R C -2.169 173.824 176.300 -0.511 0.000 1.063 391 R CA -1.688 54.035 56.100 -0.630 0.000 0.935 391 R CB 0.826 31.004 30.300 -0.203 0.000 1.121 391 R HN 0.556 nan 8.270 nan 0.000 0.486 392 P HA -0.048 nan 4.420 nan 0.000 0.241 392 P C -0.406 176.772 177.300 -0.204 0.000 1.191 392 P CA 0.968 63.798 63.100 -0.449 0.000 0.771 392 P CB 0.445 31.762 31.700 -0.637 0.000 0.929 393 D N -0.819 119.499 120.400 -0.138 0.000 2.717 393 D HA 0.107 4.747 4.640 0.000 0.000 0.223 393 D C 0.961 177.401 176.300 0.235 0.000 1.240 393 D CA -0.558 53.538 54.000 0.161 0.000 0.801 393 D CB 1.433 42.451 40.800 0.363 0.000 1.556 393 D HN -0.255 nan 8.370 nan 0.000 0.462 394 L N 2.299 123.640 121.223 0.197 0.000 2.353 394 L HA -0.114 4.226 4.340 0.000 0.000 0.220 394 L C 1.821 178.812 176.870 0.201 0.000 1.133 394 L CA 0.704 55.641 54.840 0.162 0.000 0.798 394 L CB -0.349 41.777 42.059 0.111 0.000 0.922 394 L HN 0.349 nan 8.230 nan 0.000 0.445 395 N N -0.137 118.733 118.700 0.283 0.000 2.494 395 N HA -0.068 4.672 4.740 0.000 0.000 0.182 395 N C 0.222 175.831 175.510 0.165 0.000 1.076 395 N CA 0.199 53.392 53.050 0.238 0.000 0.908 395 N CB 0.017 38.684 38.487 0.298 0.000 0.967 395 N HN -0.002 nan 8.380 nan 0.000 0.449 396 F N 1.898 121.882 119.950 0.055 0.000 2.471 396 F HA 0.251 4.778 4.527 0.000 0.000 0.353 396 F C -1.432 174.423 175.800 0.091 0.000 1.113 396 F CA -2.038 55.978 58.000 0.026 0.000 1.262 396 F CB 0.247 39.197 39.000 -0.083 0.000 1.146 396 F HN 0.027 nan 8.300 nan 0.000 0.578 397 P HA 0.044 nan 4.420 nan 0.000 0.270 397 P C 0.494 177.949 177.300 0.258 0.000 1.223 397 P CA -0.280 62.938 63.100 0.196 0.000 0.785 397 P CB 0.681 32.447 31.700 0.110 0.000 0.923 398 R N 0.393 120.998 120.500 0.175 0.000 2.113 398 R HA -0.079 4.261 4.340 0.000 0.000 0.244 398 R C 1.073 177.517 176.300 0.239 0.000 1.142 398 R CA 1.724 57.927 56.100 0.173 0.000 0.953 398 R CB -1.083 29.285 30.300 0.113 0.000 0.860 398 R HN 0.781 nan 8.270 nan 0.000 0.438 399 S N -1.414 114.379 115.700 0.155 0.000 2.596 399 S HA 0.544 5.014 4.470 0.000 0.000 0.270 399 S C -0.547 173.949 174.600 -0.172 0.000 1.155 399 S CA -1.090 57.139 58.200 0.049 0.000 0.827 399 S CB 1.811 65.055 63.200 0.074 0.000 1.130 399 S HN 0.045 nan 8.310 nan 0.000 0.467 400 L N 1.953 122.937 121.223 -0.398 0.000 2.343 400 L HA 0.595 4.935 4.340 0.000 0.000 0.275 400 L C -1.906 174.938 176.870 -0.043 0.000 1.056 400 L CA -2.026 52.575 54.840 -0.399 0.000 0.804 400 L CB 0.889 42.443 42.059 -0.842 0.000 1.203 400 L HN 0.588 nan 8.230 nan 0.000 0.440 401 P HA 0.153 nan 4.420 nan 0.000 0.272 401 P C -0.934 176.523 177.300 0.263 0.000 1.240 401 P CA -0.660 62.578 63.100 0.230 0.000 0.791 401 P CB 0.539 32.414 31.700 0.291 0.000 0.978 402 R N 1.908 122.514 120.500 0.178 0.000 2.449 402 R HA 0.212 4.552 4.340 0.000 0.000 0.296 402 R C 0.650 177.014 176.300 0.106 0.000 1.047 402 R CA 0.334 56.516 56.100 0.137 0.000 1.018 402 R CB -0.224 30.134 30.300 0.096 0.000 0.962 402 R HN 0.581 nan 8.270 nan 0.000 0.428 403 R N 0.938 121.487 120.500 0.082 0.000 2.621 403 R HA 0.233 4.573 4.340 0.000 0.000 0.284 403 R C -0.671 175.607 176.300 -0.035 0.000 0.998 403 R CA -0.407 55.677 56.100 -0.027 0.000 0.895 403 R CB 1.657 31.834 30.300 -0.205 0.000 1.195 403 R HN 0.577 nan 8.270 nan 0.000 0.450 404 S N 2.403 118.069 115.700 -0.057 0.000 2.558 404 S HA 0.019 4.489 4.470 0.000 0.000 0.288 404 S C 0.196 174.758 174.600 -0.063 0.000 1.318 404 S CA 0.576 58.748 58.200 -0.047 0.000 1.056 404 S CB 0.171 63.342 63.200 -0.048 0.000 0.853 404 S HN 0.908 nan 8.310 nan 0.000 0.505 405 N N 0.593 119.272 118.700 -0.035 0.000 2.850 405 N HA -0.200 4.540 4.740 0.000 0.000 0.249 405 N C 0.587 176.093 175.510 -0.007 0.000 1.060 405 N CA 0.233 53.266 53.050 -0.029 0.000 0.825 405 N CB -1.779 36.679 38.487 -0.049 0.000 1.132 405 N HN 1.061 nan 8.380 nan 0.000 0.564 406 G N 1.022 109.829 108.800 0.012 0.000 2.594 406 G HA2 -0.392 3.568 3.960 0.000 0.000 0.297 406 G HA3 -0.392 3.568 3.960 0.000 0.000 0.297 406 G C 0.789 175.743 174.900 0.090 0.000 1.273 406 G CA 0.358 45.495 45.100 0.061 0.000 0.974 406 G HN 0.337 nan 8.290 nan 0.000 0.552 407 I N 1.888 122.557 120.570 0.164 0.000 2.756 407 I HA -0.085 4.085 4.170 0.000 0.000 0.262 407 I C 2.800 179.059 176.117 0.237 0.000 1.225 407 I CA 2.149 63.633 61.300 0.307 0.000 1.472 407 I CB -0.284 37.850 38.000 0.223 0.000 1.094 407 I HN 0.675 nan 8.210 nan 0.000 0.454 408 K N -0.579 119.869 120.400 0.079 0.000 2.283 408 K HA -0.179 4.141 4.320 0.000 0.000 0.202 408 K C 1.015 177.621 176.600 0.010 0.000 1.048 408 K CA 1.687 57.993 56.287 0.032 0.000 0.948 408 K CB -0.270 32.230 32.500 0.001 0.000 0.742 408 K HN 0.220 nan 8.250 nan 0.000 0.458 409 D N 0.274 120.632 120.400 -0.069 0.000 2.317 409 D HA 0.014 4.654 4.640 0.000 0.000 0.211 409 D C 0.984 177.227 176.300 -0.095 0.000 0.966 409 D CA 0.530 54.446 54.000 -0.140 0.000 0.876 409 D CB -0.068 40.580 40.800 -0.252 0.000 0.927 409 D HN 0.173 nan 8.370 nan 0.000 0.519 410 F N 1.044 121.065 119.950 0.118 0.000 2.333 410 F HA -0.041 4.486 4.527 0.000 0.000 0.300 410 F C 2.235 178.263 175.800 0.380 0.000 1.083 410 F CA 0.675 58.833 58.000 0.263 0.000 1.395 410 F CB -0.297 38.928 39.000 0.374 0.000 1.056 410 F HN -0.012 nan 8.300 nan 0.000 0.529 411 E N 0.415 120.830 120.200 0.358 0.000 2.086 411 E HA -0.248 4.102 4.350 0.000 0.000 0.200 411 E C 1.566 178.359 176.600 0.321 0.000 1.012 411 E CA 1.675 58.246 56.400 0.285 0.000 0.812 411 E CB -0.068 29.683 29.700 0.085 0.000 0.743 411 E HN 0.321 nan 8.360 nan 0.000 0.453 412 N N 0.043 118.864 118.700 0.202 0.000 2.280 412 N HA -0.027 4.713 4.740 0.000 0.000 0.192 412 N C -0.525 175.095 175.510 0.184 0.000 1.109 412 N CA 0.381 53.527 53.050 0.161 0.000 0.855 412 N CB 0.691 39.216 38.487 0.064 0.000 0.974 412 N HN 0.058 nan 8.380 nan 0.000 0.482 413 D N 1.028 121.561 120.400 0.222 0.000 2.468 413 D HA 0.208 4.848 4.640 0.000 0.000 0.272 413 D C -2.722 173.770 176.300 0.320 0.000 1.221 413 D CA -1.765 52.378 54.000 0.239 0.000 0.860 413 D CB 1.610 42.508 40.800 0.163 0.000 1.190 413 D HN -0.012 nan 8.370 nan 0.000 0.509 414 P HA 0.395 nan 4.420 nan 0.000 0.279 414 P C -2.760 174.563 177.300 0.038 0.000 1.252 414 P CA -1.468 61.732 63.100 0.165 0.000 0.811 414 P CB 1.125 32.754 31.700 -0.118 0.000 1.035 415 P HA 0.306 nan 4.420 nan 0.000 0.281 415 P C -0.132 177.093 177.300 -0.125 0.000 1.281 415 P CA -0.597 62.469 63.100 -0.055 0.000 0.811 415 P CB 0.926 32.574 31.700 -0.086 0.000 1.154 416 L N 0.619 121.825 121.223 -0.028 0.000 2.461 416 L HA 0.104 4.444 4.340 0.000 0.000 0.272 416 L C 1.556 178.396 176.870 -0.050 0.000 1.197 416 L CA -0.005 54.826 54.840 -0.016 0.000 0.836 416 L CB 0.236 42.335 42.059 0.067 0.000 1.105 416 L HN 0.531 nan 8.230 nan 0.000 0.477 417 S N 1.023 116.691 115.700 -0.054 0.000 2.641 417 S HA 0.144 4.614 4.470 0.000 0.000 0.261 417 S C 1.111 175.721 174.600 0.016 0.000 1.257 417 S CA -0.488 57.687 58.200 -0.041 0.000 0.983 417 S CB 1.334 64.516 63.200 -0.030 0.000 0.990 417 S HN 0.592 nan 8.310 nan 0.000 0.572 418 S N -0.252 115.474 115.700 0.044 0.000 2.368 418 S HA -0.137 4.333 4.470 0.000 0.000 0.225 418 S C 2.063 176.706 174.600 0.072 0.000 1.030 418 S CA 1.139 59.370 58.200 0.052 0.000 0.999 418 S CB -0.972 62.266 63.200 0.064 0.000 0.844 418 S HN 0.785 nan 8.310 nan 0.000 0.459 419 C N 1.873 121.227 119.300 0.090 0.000 2.413 419 C HA -0.054 4.406 4.460 0.000 0.000 0.276 419 C C 2.912 178.011 174.990 0.182 0.000 1.236 419 C CA 1.031 60.154 59.018 0.175 0.000 1.735 419 C CB -1.673 26.148 27.740 0.135 0.000 2.031 419 C HN 0.667 nan 8.230 nan 0.000 0.474 420 G N 0.362 109.215 108.800 0.088 0.000 2.469 420 G HA2 -0.223 3.738 3.960 0.000 0.000 0.219 420 G HA3 -0.223 3.738 3.960 0.000 0.000 0.219 420 G C 1.501 176.404 174.900 0.005 0.000 1.150 420 G CA 1.351 46.482 45.100 0.052 0.000 0.763 420 G HN 0.620 nan 8.290 nan 0.000 0.561 421 I N -0.083 120.472 120.570 -0.025 0.000 2.252 421 I HA -0.066 4.104 4.170 0.000 0.000 0.245 421 I C 2.441 178.480 176.117 -0.131 0.000 1.102 421 I CA 0.980 62.167 61.300 -0.189 0.000 1.385 421 I CB -0.292 37.539 38.000 -0.281 0.000 1.064 421 I HN 0.244 nan 8.210 nan 0.000 0.414 422 F N 2.152 122.025 119.950 -0.127 0.000 2.095 422 F HA -0.265 4.262 4.527 0.000 0.000 0.298 422 F C 2.484 178.246 175.800 -0.063 0.000 1.104 422 F CA 1.664 59.604 58.000 -0.100 0.000 1.232 422 F CB -0.788 38.154 39.000 -0.097 0.000 0.987 422 F HN 0.045 nan 8.300 nan 0.000 0.475 423 Q N 0.649 120.070 119.800 -0.630 0.000 2.096 423 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 423 Q C 2.530 178.326 176.000 -0.339 0.000 0.982 423 Q CA 1.809 57.233 55.803 -0.632 0.000 0.850 423 Q CB -0.643 27.941 28.738 -0.257 0.000 0.901 423 Q HN 0.598 nan 8.270 nan 0.000 0.422 424 A N 1.218 123.931 122.820 -0.179 0.000 1.898 424 A HA -0.167 4.153 4.320 0.000 0.000 0.216 424 A C 2.028 179.569 177.584 -0.072 0.000 1.181 424 A CA 1.108 53.103 52.037 -0.070 0.000 0.620 424 A CB -0.323 18.701 19.000 0.040 0.000 0.819 424 A HN 0.185 nan 8.150 nan 0.000 0.442 425 R N -1.221 119.217 120.500 -0.103 0.000 2.075 425 R HA -0.091 4.249 4.340 0.000 0.000 0.232 425 R C 2.111 178.361 176.300 -0.083 0.000 1.126 425 R CA 1.372 57.438 56.100 -0.056 0.000 0.963 425 R CB -0.693 29.583 30.300 -0.041 0.000 0.858 425 R HN 0.469 nan 8.270 nan 0.000 0.435 426 L N 1.000 122.112 121.223 -0.186 0.000 2.012 426 L HA -0.171 4.170 4.340 0.000 0.000 0.210 426 L C 2.370 179.169 176.870 -0.119 0.000 1.073 426 L CA 2.065 56.803 54.840 -0.171 0.000 0.748 426 L CB -0.691 41.155 42.059 -0.355 0.000 0.891 426 L HN 0.150 nan 8.230 nan 0.000 0.431 427 A N -0.772 121.966 122.820 -0.137 0.000 1.908 427 A HA -0.115 4.205 4.320 0.000 0.000 0.218 427 A C 2.354 179.900 177.584 -0.063 0.000 1.181 427 A CA 1.696 53.676 52.037 -0.094 0.000 0.627 427 A CB -1.623 17.321 19.000 -0.093 0.000 0.818 427 A HN 0.538 nan 8.150 nan 0.000 0.445 428 G N -0.523 108.248 108.800 -0.048 0.000 2.491 428 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 428 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 428 G C 1.475 176.360 174.900 -0.025 0.000 1.180 428 G CA 1.173 46.258 45.100 -0.026 0.000 0.774 428 G HN 0.671 nan 8.290 nan 0.000 0.562 429 E N 0.491 120.677 120.200 -0.023 0.000 2.130 429 E HA -0.134 4.216 4.350 0.000 0.000 0.196 429 E C 2.705 179.292 176.600 -0.022 0.000 0.998 429 E CA 1.127 57.517 56.400 -0.016 0.000 0.806 429 E CB -0.248 29.447 29.700 -0.009 0.000 0.738 429 E HN 0.381 nan 8.360 nan 0.000 0.459 430 A N 0.606 123.406 122.820 -0.034 0.000 1.968 430 A HA -0.063 4.257 4.320 0.000 0.000 0.217 430 A C 2.146 179.706 177.584 -0.040 0.000 1.169 430 A CA 0.661 52.677 52.037 -0.035 0.000 0.638 430 A CB -0.385 18.588 19.000 -0.045 0.000 0.812 430 A HN 0.278 nan 8.150 nan 0.000 0.446 431 L N -1.101 120.094 121.223 -0.046 0.000 2.056 431 L HA -0.147 4.194 4.340 0.000 0.000 0.207 431 L C 2.522 179.372 176.870 -0.034 0.000 1.078 431 L CA 1.030 55.840 54.840 -0.051 0.000 0.749 431 L CB -0.484 41.541 42.059 -0.055 0.000 0.901 431 L HN 0.450 nan 8.230 nan 0.000 0.433 432 L N 0.221 121.429 121.223 -0.024 0.000 1.971 432 L HA -0.295 4.045 4.340 0.000 0.000 0.215 432 L C 2.033 178.895 176.870 -0.013 0.000 1.072 432 L CA 2.054 56.885 54.840 -0.015 0.000 0.758 432 L CB -0.640 41.413 42.059 -0.010 0.000 0.889 432 L HN 0.219 nan 8.230 nan 0.000 0.433 433 D N -0.955 119.437 120.400 -0.014 0.000 2.182 433 D HA -0.166 4.475 4.640 0.000 0.000 0.201 433 D C 2.424 178.717 176.300 -0.012 0.000 0.986 433 D CA 1.425 55.419 54.000 -0.011 0.000 0.847 433 D CB -0.267 40.528 40.800 -0.010 0.000 0.942 433 D HN 0.592 nan 8.370 nan 0.000 0.467 434 S N -0.903 114.786 115.700 -0.020 0.000 2.447 434 S HA 0.032 4.503 4.470 0.000 0.000 0.233 434 S C 1.928 176.522 174.600 -0.011 0.000 1.006 434 S CA 1.284 59.472 58.200 -0.020 0.000 0.957 434 S CB -0.107 63.070 63.200 -0.038 0.000 0.773 434 S HN 0.364 nan 8.310 nan 0.000 0.507 435 G N 0.530 109.324 108.800 -0.009 0.000 2.199 435 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 435 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 435 G C 0.332 175.233 174.900 0.002 0.000 0.982 435 G CA 0.348 45.447 45.100 -0.002 0.000 0.632 435 G HN 1.661 nan 8.290 nan 0.000 0.529 436 V N -1.501 118.411 119.914 -0.004 0.000 3.139 436 V HA 0.628 4.748 4.120 0.000 0.000 0.307 436 V C 0.774 176.874 176.094 0.010 0.000 1.095 436 V CA 0.231 62.534 62.300 0.005 0.000 1.160 436 V CB 1.108 32.923 31.823 -0.013 0.000 1.003 436 V HN 0.568 nan 8.190 nan 0.000 0.489 437 R N 2.126 122.642 120.500 0.027 0.000 2.265 437 R HA 0.647 4.987 4.340 0.000 0.000 0.328 437 R C -1.332 174.991 176.300 0.038 0.000 0.969 437 R CA -0.540 55.578 56.100 0.029 0.000 0.832 437 R CB 1.394 31.714 30.300 0.034 0.000 1.139 437 R HN 0.790 nan 8.270 nan 0.000 0.457 438 V N 4.261 124.191 119.914 0.027 0.000 2.427 438 V HA 0.209 4.329 4.120 0.000 0.000 0.286 438 V C 1.109 177.223 176.094 0.033 0.000 1.034 438 V CA -0.284 62.036 62.300 0.034 0.000 0.893 438 V CB 1.487 33.320 31.823 0.016 0.000 0.982 438 V HN 1.017 nan 8.190 nan 0.000 0.452 439 T N 0.482 115.067 114.554 0.051 0.000 2.971 439 T HA 0.621 4.971 4.350 0.000 0.000 0.252 439 T C 0.343 175.062 174.700 0.031 0.000 1.022 439 T CA 0.507 62.634 62.100 0.045 0.000 0.980 439 T CB 0.618 69.525 68.868 0.064 0.000 1.044 439 T HN 1.074 nan 8.240 nan 0.000 0.501 440 A N 0.872 123.715 122.820 0.039 0.000 2.604 440 A HA 0.720 5.040 4.320 0.000 0.000 0.295 440 A C -1.237 176.337 177.584 -0.016 0.000 1.067 440 A CA -0.485 51.542 52.037 -0.015 0.000 0.683 440 A CB 1.666 20.699 19.000 0.054 0.000 1.281 440 A HN 1.136 nan 8.150 nan 0.000 0.407 441 V N -0.821 118.992 119.914 -0.168 0.000 2.638 441 V HA 0.947 5.067 4.120 0.000 0.000 0.306 441 V C -1.482 174.412 176.094 -0.333 0.000 1.052 441 V CA -0.830 61.404 62.300 -0.110 0.000 0.885 441 V CB 1.130 32.914 31.823 -0.065 0.000 0.999 441 V HN 0.762 nan 8.190 nan 0.000 0.424 442 F N 3.311 123.208 119.950 -0.088 0.000 2.522 442 F HA 0.968 5.495 4.527 0.000 0.000 0.324 442 F C 0.516 176.277 175.800 -0.064 0.000 1.077 442 F CA -0.051 57.875 58.000 -0.124 0.000 0.944 442 F CB 2.369 41.300 39.000 -0.116 0.000 1.175 442 F HN 0.994 nan 8.300 nan 0.000 0.468 443 A N 1.116 123.995 122.820 0.097 0.000 2.515 443 A HA 0.627 4.947 4.320 0.000 0.000 0.298 443 A C -0.525 177.106 177.584 0.078 0.000 1.059 443 A CA -0.781 51.298 52.037 0.070 0.000 0.698 443 A CB 1.468 20.483 19.000 0.024 0.000 1.289 443 A HN 0.711 nan 8.150 nan 0.000 0.404 444 S N 1.992 117.753 115.700 0.101 0.000 2.568 444 S HA 0.257 4.727 4.470 0.000 0.000 0.282 444 S C -1.055 173.573 174.600 0.048 0.000 1.338 444 S CA -0.250 58.053 58.200 0.173 0.000 1.045 444 S CB 0.474 63.857 63.200 0.305 0.000 0.873 444 S HN 0.497 nan 8.310 nan 0.000 0.516 445 P HA 0.068 nan 4.420 nan 0.000 0.230 445 P C 0.335 177.440 177.300 -0.326 0.000 1.158 445 P CA 0.537 63.364 63.100 -0.455 0.000 0.769 445 P CB -0.435 30.575 31.700 -1.150 0.000 0.807 446 A N 0.415 123.269 122.820 0.057 0.000 2.498 446 A HA 0.024 4.344 4.320 0.000 0.000 0.239 446 A C 1.344 179.011 177.584 0.139 0.000 1.068 446 A CA -0.308 51.928 52.037 0.331 0.000 0.766 446 A CB -0.277 19.091 19.000 0.614 0.000 1.003 446 A HN 0.108 nan 8.150 nan 0.000 0.497 447 L N 2.860 124.176 121.223 0.156 0.000 2.079 447 L HA -0.195 4.145 4.340 0.000 0.000 0.210 447 L C 2.653 179.550 176.870 0.045 0.000 1.081 447 L CA 2.558 57.437 54.840 0.063 0.000 0.752 447 L CB -0.560 41.575 42.059 0.126 0.000 0.896 447 L HN 0.884 nan 8.230 nan 0.000 0.433 448 R N -1.744 118.762 120.500 0.010 0.000 2.152 448 R HA -0.120 4.220 4.340 0.000 0.000 0.232 448 R C 2.108 178.395 176.300 -0.022 0.000 1.117 448 R CA 1.572 57.633 56.100 -0.066 0.000 0.981 448 R CB -1.593 28.521 30.300 -0.311 0.000 0.870 448 R HN 0.407 nan 8.270 nan 0.000 0.451 449 C N 0.696 119.980 119.300 -0.027 0.000 2.500 449 C HA 0.076 4.536 4.460 0.000 0.000 0.279 449 C C 2.795 177.813 174.990 0.046 0.000 1.288 449 C CA 0.141 59.163 59.018 0.008 0.000 1.710 449 C CB -0.325 27.390 27.740 -0.041 0.000 2.052 449 C HN 0.334 nan 8.230 nan 0.000 0.488 450 V N 0.881 120.809 119.914 0.025 0.000 2.407 450 V HA -0.264 3.856 4.120 0.000 0.000 0.248 450 V C 2.442 178.653 176.094 0.196 0.000 1.055 450 V CA 1.824 64.145 62.300 0.036 0.000 1.049 450 V CB -0.894 30.844 31.823 -0.142 0.000 0.662 450 V HN 0.621 nan 8.190 nan 0.000 0.455 451 Q N -0.364 119.570 119.800 0.223 0.000 2.084 451 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 451 Q C 2.385 178.507 176.000 0.203 0.000 0.978 451 Q CA 2.042 58.036 55.803 0.320 0.000 0.844 451 Q CB -0.363 28.557 28.738 0.304 0.000 0.898 451 Q HN 0.637 nan 8.270 nan 0.000 0.426 452 T N 0.932 115.596 114.554 0.184 0.000 2.737 452 T HA -0.144 4.206 4.350 0.000 0.000 0.265 452 T C 1.942 176.707 174.700 0.108 0.000 1.038 452 T CA 1.182 63.382 62.100 0.166 0.000 1.144 452 T CB -0.321 68.624 68.868 0.129 0.000 0.866 452 T HN 0.393 nan 8.240 nan 0.000 0.434 453 A N 1.804 124.672 122.820 0.080 0.000 1.908 453 A HA -0.188 4.132 4.320 0.000 0.000 0.218 453 A C 2.229 179.822 177.584 0.014 0.000 1.181 453 A CA 2.102 54.166 52.037 0.046 0.000 0.627 453 A CB -0.610 18.415 19.000 0.041 0.000 0.818 453 A HN 0.487 nan 8.150 nan 0.000 0.445 454 K N -1.242 119.153 120.400 -0.008 0.000 2.009 454 K HA -0.233 4.087 4.320 0.000 0.000 0.210 454 K C 2.018 178.508 176.600 -0.184 0.000 1.049 454 K CA 1.723 57.917 56.287 -0.155 0.000 0.929 454 K CB -0.380 31.903 32.500 -0.362 0.000 0.714 454 K HN 0.660 nan 8.250 nan 0.000 0.440 455 H N 0.548 119.610 119.070 -0.015 0.000 2.387 455 H HA -0.080 4.476 4.556 0.000 0.000 0.299 455 H C 2.306 177.619 175.328 -0.025 0.000 1.090 455 H CA 1.499 57.532 56.048 -0.025 0.000 1.332 455 H CB -0.208 29.547 29.762 -0.011 0.000 1.386 455 H HN 0.261 nan 8.280 nan 0.000 0.516 456 I N 0.689 121.311 120.570 0.088 0.000 2.127 456 I HA -0.297 3.873 4.170 0.000 0.000 0.241 456 I C 2.514 178.637 176.117 0.011 0.000 1.075 456 I CA 1.121 62.441 61.300 0.033 0.000 1.334 456 I CB -0.351 37.659 38.000 0.017 0.000 1.040 456 I HN 0.119 nan 8.210 nan 0.000 0.405 457 L N 0.282 121.501 121.223 -0.005 0.000 2.042 457 L HA -0.236 4.104 4.340 0.000 0.000 0.210 457 L C 2.516 179.375 176.870 -0.018 0.000 1.076 457 L CA 1.529 56.357 54.840 -0.019 0.000 0.749 457 L CB -0.641 41.396 42.059 -0.035 0.000 0.893 457 L HN 0.266 nan 8.230 nan 0.000 0.432 458 E N -0.304 119.884 120.200 -0.020 0.000 2.130 458 E HA -0.226 4.124 4.350 0.000 0.000 0.196 458 E C 1.998 178.602 176.600 0.007 0.000 0.998 458 E CA 1.074 57.468 56.400 -0.009 0.000 0.806 458 E CB 0.056 29.759 29.700 0.006 0.000 0.738 458 E HN 0.411 nan 8.360 nan 0.000 0.459 459 E N -0.035 120.174 120.200 0.016 0.000 2.371 459 E HA -0.065 4.285 4.350 0.000 0.000 0.194 459 E C 1.670 178.271 176.600 0.000 0.000 1.012 459 E CA 0.269 56.676 56.400 0.011 0.000 0.860 459 E CB 0.186 29.893 29.700 0.012 0.000 0.811 459 E HN 0.152 nan 8.360 nan 0.000 0.502 460 L N 0.632 121.852 121.223 -0.004 0.000 2.446 460 L HA 0.092 4.432 4.340 0.000 0.000 0.219 460 L C 0.291 177.157 176.870 -0.007 0.000 1.116 460 L CA 0.854 55.689 54.840 -0.008 0.000 0.844 460 L CB -0.360 41.692 42.059 -0.011 0.000 0.970 460 L HN -0.007 nan 8.230 nan 0.000 0.457 461 K N -0.952 119.443 120.400 -0.008 0.000 3.200 461 K HA -0.182 4.139 4.320 0.000 0.000 0.272 461 K C 0.349 176.941 176.600 -0.012 0.000 1.150 461 K CA 0.382 56.664 56.287 -0.009 0.000 0.801 461 K CB -1.629 30.867 32.500 -0.006 0.000 1.269 461 K HN 0.256 nan 8.250 nan 0.000 0.500 462 L N -0.302 120.911 121.223 -0.017 0.000 3.259 462 L HA 0.044 4.384 4.340 0.000 0.000 0.292 462 L C 2.065 178.918 176.870 -0.028 0.000 1.219 462 L CA -0.373 54.455 54.840 -0.020 0.000 1.035 462 L CB 0.249 42.298 42.059 -0.017 0.000 1.424 462 L HN 0.235 nan 8.230 nan 0.000 0.603 463 E N 1.760 121.940 120.200 -0.034 0.000 2.187 463 E HA -0.267 4.083 4.350 0.000 0.000 0.199 463 E C 1.199 177.774 176.600 -0.041 0.000 1.004 463 E CA 1.567 57.938 56.400 -0.048 0.000 0.813 463 E CB -0.038 29.622 29.700 -0.066 0.000 0.736 463 E HN 0.508 nan 8.360 nan 0.000 0.468 464 K N 0.427 120.808 120.400 -0.032 0.000 2.168 464 K HA 0.057 4.377 4.320 0.000 0.000 0.201 464 K C 2.358 178.946 176.600 -0.021 0.000 1.049 464 K CA 0.564 56.836 56.287 -0.025 0.000 0.974 464 K CB 0.060 32.548 32.500 -0.019 0.000 0.792 464 K HN -0.003 nan 8.250 nan 0.000 0.463 465 K N 1.035 121.423 120.400 -0.020 0.000 2.057 465 K HA -0.037 4.283 4.320 0.000 0.000 0.206 465 K C 0.312 176.898 176.600 -0.024 0.000 1.050 465 K CA 0.831 57.107 56.287 -0.017 0.000 0.935 465 K CB 0.134 32.626 32.500 -0.013 0.000 0.715 465 K HN 0.006 nan 8.250 nan 0.000 0.439 466 L N 1.714 122.918 121.223 -0.033 0.000 2.325 466 L HA 0.347 4.687 4.340 0.000 0.000 0.278 466 L C -0.708 176.126 176.870 -0.061 0.000 1.023 466 L CA -0.915 53.895 54.840 -0.049 0.000 0.811 466 L CB 1.883 43.911 42.059 -0.053 0.000 1.249 466 L HN -0.071 nan 8.230 nan 0.000 0.431 467 K N 2.682 123.032 120.400 -0.083 0.000 2.164 467 K HA 0.567 4.887 4.320 0.000 0.000 0.258 467 K C -0.843 175.672 176.600 -0.142 0.000 0.951 467 K CA -0.489 55.748 56.287 -0.084 0.000 0.844 467 K CB 2.221 34.682 32.500 -0.066 0.000 1.099 467 K HN 0.393 nan 8.250 nan 0.000 0.435 468 I N 3.251 123.755 120.570 -0.111 0.000 2.452 468 I HA 0.101 4.271 4.170 0.000 0.000 0.287 468 I C 0.155 176.135 176.117 -0.228 0.000 1.079 468 I CA -0.125 61.084 61.300 -0.150 0.000 1.387 468 I CB 0.512 38.484 38.000 -0.048 0.000 1.404 468 I HN 0.312 nan 8.210 nan 0.000 0.522 469 R N 5.662 125.899 120.500 -0.438 0.000 2.204 469 R HA 0.408 4.749 4.340 0.000 0.000 0.341 469 R C -0.915 175.170 176.300 -0.359 0.000 1.035 469 R CA -0.647 55.087 56.100 -0.610 0.000 0.887 469 R CB 1.170 30.633 30.300 -1.396 0.000 1.114 469 R HN 0.366 nan 8.270 nan 0.000 0.473 470 V N 3.140 122.986 119.914 -0.114 0.000 2.488 470 V HA 0.053 4.173 4.120 0.000 0.000 0.277 470 V C 0.253 176.430 176.094 0.138 0.000 1.046 470 V CA 0.075 62.373 62.300 -0.003 0.000 0.986 470 V CB 1.131 32.941 31.823 -0.022 0.000 0.989 470 V HN 0.644 nan 8.190 nan 0.000 0.475 471 E N 7.773 128.064 120.200 0.152 0.000 2.518 471 E HA 0.414 4.764 4.350 0.000 0.000 0.240 471 E C -2.181 174.510 176.600 0.152 0.000 0.996 471 E CA -2.291 54.260 56.400 0.252 0.000 0.768 471 E CB 1.777 31.665 29.700 0.314 0.000 1.329 471 E HN 0.270 nan 8.360 nan 0.000 0.408 472 P HA -0.127 nan 4.420 nan 0.000 0.218 472 P C 1.161 178.559 177.300 0.162 0.000 1.146 472 P CA 1.544 64.683 63.100 0.065 0.000 0.820 472 P CB 0.310 32.018 31.700 0.013 0.000 0.778 473 G N 0.207 109.086 108.800 0.132 0.000 2.501 473 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 473 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 473 G C 1.123 176.093 174.900 0.118 0.000 1.114 473 G CA 0.541 45.702 45.100 0.102 0.000 0.757 473 G HN 0.456 nan 8.290 nan 0.000 0.559 474 I N -3.216 117.458 120.570 0.173 0.000 3.877 474 I HA 0.502 4.672 4.170 0.000 0.000 0.332 474 I C 0.297 176.616 176.117 0.337 0.000 1.525 474 I CA -1.149 60.265 61.300 0.190 0.000 1.146 474 I CB -0.035 38.047 38.000 0.137 0.000 1.137 474 I HN -0.110 nan 8.210 nan 0.000 0.424 475 F N 3.025 123.105 119.950 0.216 0.000 2.440 475 F HA 0.325 4.853 4.527 0.000 0.000 0.323 475 F C 1.143 177.076 175.800 0.222 0.000 1.192 475 F CA -0.210 57.943 58.000 0.255 0.000 1.252 475 F CB 0.579 39.687 39.000 0.179 0.000 1.214 475 F HN 0.149 nan 8.300 nan 0.000 0.578 476 E N 2.911 122.284 120.200 -1.379 0.000 2.492 476 E HA -0.122 4.229 4.350 0.000 0.000 0.266 476 E C -1.199 175.183 176.600 -0.363 0.000 1.047 476 E CA 0.026 55.777 56.400 -1.082 0.000 0.968 476 E CB 0.122 28.893 29.700 -1.549 0.000 0.960 476 E HN 0.509 nan 8.360 nan 0.000 0.452 477 W N 6.501 127.443 121.300 -0.595 0.000 2.397 477 W HA -0.024 4.636 4.660 0.000 0.000 0.327 477 W C 0.428 176.716 176.519 -0.385 0.000 1.421 477 W CA -0.551 56.313 57.345 -0.802 0.000 1.288 477 W CB 0.059 28.582 29.460 -1.562 0.000 1.312 477 W HN 0.634 nan 8.180 nan 0.000 0.559 478 M N 4.983 124.647 119.600 0.108 0.000 2.260 478 M HA -0.242 4.238 4.480 0.000 0.000 0.261 478 M C 1.894 178.032 176.300 -0.271 0.000 1.066 478 M CA 1.670 56.993 55.300 0.038 0.000 1.082 478 M CB -1.274 31.420 32.600 0.156 0.000 1.388 478 M HN 0.543 nan 8.290 nan 0.000 0.419 479 K N 0.024 119.897 120.400 -0.880 0.000 2.113 479 K HA -0.180 4.140 4.320 0.000 0.000 0.208 479 K C 1.093 177.367 176.600 -0.543 0.000 1.047 479 K CA 1.310 56.986 56.287 -1.017 0.000 0.928 479 K CB -0.192 30.953 32.500 -2.258 0.000 0.716 479 K HN 0.351 nan 8.250 nan 0.000 0.446 480 W N 1.992 122.983 121.300 -0.515 0.000 3.305 480 W HA 0.307 4.968 4.660 0.000 0.000 0.392 480 W C -0.609 175.818 176.519 -0.153 0.000 1.121 480 W CA -0.498 56.669 57.345 -0.296 0.000 1.909 480 W CB -0.159 29.148 29.460 -0.257 0.000 1.065 480 W HN -0.051 nan 8.180 nan 0.000 0.714 481 E N 0.015 120.260 120.200 0.075 0.000 2.224 481 E HA 0.378 4.728 4.350 0.000 0.000 0.265 481 E C -0.188 176.463 176.600 0.084 0.000 0.878 481 E CA -0.381 56.095 56.400 0.126 0.000 0.759 481 E CB 2.090 31.936 29.700 0.244 0.000 1.164 481 E HN -0.154 nan 8.360 nan 0.000 0.414 482 A N 2.602 125.470 122.820 0.081 0.000 2.958 482 A HA -0.003 4.317 4.320 0.000 0.000 0.247 482 A C 1.276 178.878 177.584 0.031 0.000 1.679 482 A CA 0.182 52.248 52.037 0.049 0.000 1.345 482 A CB -0.574 18.458 19.000 0.053 0.000 1.013 482 A HN 0.360 nan 8.150 nan 0.000 0.641 483 S N 0.179 115.894 115.700 0.026 0.000 2.894 483 S HA -0.048 4.422 4.470 0.000 0.000 0.231 483 S C 1.847 176.441 174.600 -0.010 0.000 0.971 483 S CA 0.987 59.181 58.200 -0.009 0.000 1.005 483 S CB -0.514 62.679 63.200 -0.012 0.000 0.799 483 S HN 0.776 nan 8.310 nan 0.000 0.527 484 K N 0.577 120.977 120.400 -0.000 0.000 2.217 484 K HA 0.243 4.563 4.320 0.000 0.000 0.202 484 K C 1.674 178.270 176.600 -0.007 0.000 1.051 484 K CA 1.378 57.664 56.287 -0.002 0.000 0.952 484 K CB -0.690 31.813 32.500 0.004 0.000 0.736 484 K HN 0.230 nan 8.250 nan 0.000 0.453 485 A N 0.145 122.961 122.820 -0.008 0.000 2.081 485 A HA 0.183 4.503 4.320 0.000 0.000 0.214 485 A C -0.197 177.364 177.584 -0.039 0.000 1.158 485 A CA 0.570 52.597 52.037 -0.016 0.000 0.724 485 A CB -0.163 18.834 19.000 -0.006 0.000 0.826 485 A HN 0.305 nan 8.150 nan 0.000 0.463 486 T N -0.356 114.167 114.554 -0.052 0.000 0.822 486 T HA -0.104 4.246 4.350 0.000 0.000 0.747 486 T C -0.362 174.247 174.700 -0.150 0.000 0.986 486 T CA 0.068 62.115 62.100 -0.088 0.000 3.943 486 T CB -1.286 67.536 68.868 -0.076 0.000 2.233 486 T HN 0.411 nan 8.240 nan 0.000 0.397 487 L N 3.543 124.630 121.223 -0.226 0.000 2.439 487 L HA 0.426 4.766 4.340 0.000 0.000 0.269 487 L C 1.925 178.472 176.870 -0.537 0.000 1.179 487 L CA 0.580 55.150 54.840 -0.450 0.000 0.828 487 L CB 0.820 42.493 42.059 -0.644 0.000 1.106 487 L HN 1.030 nan 8.230 nan 0.000 0.467 488 T N -1.861 112.305 114.554 -0.648 0.000 3.232 488 T HA 0.341 4.691 4.350 0.000 0.000 0.259 488 T C 0.346 174.779 174.700 -0.445 0.000 0.987 488 T CA -0.308 61.531 62.100 -0.436 0.000 1.096 488 T CB 0.014 68.735 68.868 -0.246 0.000 1.131 488 T HN 0.373 nan 8.240 nan 0.000 0.445 489 F N 0.150 120.034 119.950 -0.111 0.000 2.183 489 F HA -0.105 4.422 4.527 0.000 0.000 0.318 489 F C -0.544 175.183 175.800 -0.121 0.000 0.517 489 F CA -1.020 56.913 58.000 -0.112 0.000 0.912 489 F CB -0.843 38.086 39.000 -0.120 0.000 4.135 489 F HN 0.231 nan 8.300 nan 0.000 0.137 490 L N 0.639 121.940 121.223 0.129 0.000 2.379 490 L HA 0.583 4.923 4.340 0.000 0.000 0.269 490 L C 0.582 177.464 176.870 0.022 0.000 1.084 490 L CA 0.150 54.994 54.840 0.007 0.000 0.802 490 L CB 1.495 43.514 42.059 -0.066 0.000 1.175 490 L HN 0.639 nan 8.230 nan 0.000 0.448 491 T N -1.050 113.503 114.554 -0.002 0.000 2.874 491 T HA 0.374 4.724 4.350 0.000 0.000 0.281 491 T C 1.302 175.994 174.700 -0.015 0.000 0.994 491 T CA -0.681 61.421 62.100 0.003 0.000 1.015 491 T CB 0.633 69.504 68.868 0.005 0.000 1.028 491 T HN 0.317 nan 8.240 nan 0.000 0.523 492 L N 0.909 122.128 121.223 -0.006 0.000 2.013 492 L HA -0.071 4.269 4.340 0.000 0.000 0.212 492 L C 2.735 179.609 176.870 0.006 0.000 1.073 492 L CA 1.794 56.631 54.840 -0.005 0.000 0.753 492 L CB -1.177 40.889 42.059 0.012 0.000 0.890 492 L HN 0.722 nan 8.230 nan 0.000 0.432 493 E N 0.047 120.254 120.200 0.011 0.000 2.049 493 E HA -0.241 4.109 4.350 0.000 0.000 0.198 493 E C 2.123 178.737 176.600 0.023 0.000 1.007 493 E CA 1.655 58.066 56.400 0.018 0.000 0.809 493 E CB -0.396 29.313 29.700 0.015 0.000 0.749 493 E HN 0.528 nan 8.360 nan 0.000 0.450 494 E N 0.421 120.628 120.200 0.012 0.000 2.085 494 E HA -0.172 4.178 4.350 0.000 0.000 0.194 494 E C 2.196 178.810 176.600 0.024 0.000 0.994 494 E CA 0.909 57.318 56.400 0.015 0.000 0.801 494 E CB -0.222 29.474 29.700 -0.006 0.000 0.743 494 E HN 0.228 nan 8.360 nan 0.000 0.453 495 L N 0.801 122.013 121.223 -0.019 0.000 2.017 495 L HA -0.196 4.144 4.340 0.000 0.000 0.208 495 L C 2.568 179.530 176.870 0.153 0.000 1.073 495 L CA 1.051 55.871 54.840 -0.033 0.000 0.745 495 L CB -0.366 41.596 42.059 -0.163 0.000 0.894 495 L HN 0.018 nan 8.230 nan 0.000 0.432 496 K N 0.719 121.177 120.400 0.097 0.000 2.074 496 K HA -0.223 4.097 4.320 0.000 0.000 0.209 496 K C 1.916 178.579 176.600 0.104 0.000 1.048 496 K CA 1.678 58.026 56.287 0.100 0.000 0.926 496 K CB -0.127 32.408 32.500 0.058 0.000 0.713 496 K HN 0.300 nan 8.250 nan 0.000 0.444 497 E N -1.003 119.251 120.200 0.090 0.000 2.106 497 E HA -0.096 4.254 4.350 0.000 0.000 0.192 497 E C 1.517 178.187 176.600 0.116 0.000 0.984 497 E CA 0.975 57.425 56.400 0.084 0.000 0.806 497 E CB -0.098 29.641 29.700 0.064 0.000 0.750 497 E HN 0.402 nan 8.360 nan 0.000 0.458 498 A N 1.193 124.121 122.820 0.181 0.000 2.235 498 A HA -0.036 4.284 4.320 0.000 0.000 0.208 498 A C 0.672 178.419 177.584 0.271 0.000 1.172 498 A CA 0.611 52.805 52.037 0.261 0.000 0.786 498 A CB -0.319 18.891 19.000 0.350 0.000 0.804 498 A HN 0.372 nan 8.150 nan 0.000 0.479 499 N N -2.550 116.270 118.700 0.201 0.000 2.924 499 N HA -0.159 4.581 4.740 0.000 0.000 0.246 499 N C -1.246 174.216 175.510 -0.080 0.000 1.120 499 N CA 0.378 53.451 53.050 0.039 0.000 0.691 499 N CB -2.310 36.147 38.487 -0.049 0.000 1.036 499 N HN 0.238 nan 8.380 nan 0.000 0.557 500 F N 0.723 120.660 119.950 -0.023 0.000 2.388 500 F HA 0.368 4.895 4.527 0.000 0.000 0.358 500 F C 1.142 176.920 175.800 -0.037 0.000 1.122 500 F CA -1.084 56.892 58.000 -0.040 0.000 1.056 500 F CB 1.081 40.058 39.000 -0.038 0.000 1.155 500 F HN 0.076 nan 8.300 nan 0.000 0.461 501 N N 3.777 122.521 118.700 0.074 0.000 2.814 501 N HA 0.057 4.797 4.740 0.000 0.000 0.304 501 N C -0.574 174.958 175.510 0.036 0.000 1.211 501 N CA -0.125 52.947 53.050 0.037 0.000 1.158 501 N CB -0.255 38.227 38.487 -0.007 0.000 1.458 501 N HN 0.363 nan 8.380 nan 0.000 0.519 502 V N -0.571 119.377 119.914 0.057 0.000 2.834 502 V HA 0.295 4.416 4.120 0.000 0.000 0.301 502 V C 0.604 176.699 176.094 0.003 0.000 1.066 502 V CA -0.998 61.315 62.300 0.021 0.000 1.052 502 V CB 1.250 33.087 31.823 0.023 0.000 1.021 502 V HN 0.293 nan 8.190 nan 0.000 0.480 503 D N 2.515 122.903 120.400 -0.019 0.000 2.352 503 D HA 0.229 4.869 4.640 0.000 0.000 0.245 503 D C 0.871 177.202 176.300 0.051 0.000 1.224 503 D CA 0.104 54.107 54.000 0.005 0.000 0.879 503 D CB 1.130 41.917 40.800 -0.022 0.000 1.057 503 D HN 0.668 nan 8.370 nan 0.000 0.491 504 L N 2.663 123.912 121.223 0.042 0.000 2.395 504 L HA -0.033 4.307 4.340 0.000 0.000 0.218 504 L C 1.401 178.300 176.870 0.050 0.000 1.130 504 L CA 0.539 55.405 54.840 0.043 0.000 0.826 504 L CB 0.132 42.209 42.059 0.029 0.000 0.941 504 L HN 0.287 nan 8.230 nan 0.000 0.451 505 D N -1.335 119.102 120.400 0.062 0.000 2.355 505 D HA -0.061 4.579 4.640 0.000 0.000 0.206 505 D C 0.499 176.843 176.300 0.074 0.000 1.010 505 D CA 0.073 54.105 54.000 0.054 0.000 0.875 505 D CB 0.210 41.038 40.800 0.046 0.000 0.966 505 D HN 0.124 nan 8.370 nan 0.000 0.512 506 Y N 2.937 123.234 120.300 -0.004 0.000 2.729 506 Y HA -0.029 4.521 4.550 0.000 0.000 0.331 506 Y C 0.305 176.218 175.900 0.022 0.000 1.208 506 Y CA 0.042 58.147 58.100 0.008 0.000 1.521 506 Y CB 0.213 38.667 38.460 -0.010 0.000 1.233 506 Y HN -0.331 nan 8.280 nan 0.000 0.539 507 R N 8.867 129.015 120.500 -0.587 0.000 2.205 507 R HA 0.241 4.581 4.340 0.000 0.000 0.342 507 R C -2.339 173.510 176.300 -0.751 0.000 1.058 507 R CA -1.854 53.959 56.100 -0.478 0.000 0.904 507 R CB 0.398 30.541 30.300 -0.262 0.000 1.089 507 R HN 0.537 nan 8.270 nan 0.000 0.471 508 P HA -0.011 nan 4.420 nan 0.000 0.269 508 P C 0.092 177.316 177.300 -0.126 0.000 1.209 508 P CA 0.103 63.078 63.100 -0.209 0.000 0.776 508 P CB 1.071 32.786 31.700 0.026 0.000 0.876 509 A N 2.912 125.716 122.820 -0.027 0.000 2.125 509 A HA -0.025 4.295 4.320 0.000 0.000 0.219 509 A C 0.891 178.469 177.584 -0.009 0.000 1.156 509 A CA 1.169 53.195 52.037 -0.019 0.000 0.671 509 A CB -0.661 18.342 19.000 0.006 0.000 0.794 509 A HN 0.526 nan 8.150 nan 0.000 0.459 510 L N -0.431 120.801 121.223 0.014 0.000 2.611 510 L HA 0.460 4.801 4.340 0.000 0.000 0.263 510 L C -3.041 173.847 176.870 0.029 0.000 0.969 510 L CA -1.866 52.986 54.840 0.020 0.000 0.894 510 L CB 2.089 44.169 42.059 0.035 0.000 1.229 510 L HN -0.174 nan 8.230 nan 0.000 0.416 511 P HA 0.247 nan 4.420 nan 0.000 0.272 511 P C 0.166 177.486 177.300 0.034 0.000 1.223 511 P CA -0.392 62.719 63.100 0.018 0.000 0.784 511 P CB 0.567 32.270 31.700 0.005 0.000 0.923 512 R N 1.619 122.143 120.500 0.040 0.000 2.113 512 R HA -0.226 4.114 4.340 0.000 0.000 0.244 512 R C 1.588 177.932 176.300 0.074 0.000 1.142 512 R CA 2.395 58.541 56.100 0.076 0.000 0.953 512 R CB -2.229 28.147 30.300 0.127 0.000 0.860 512 R HN 0.580 nan 8.270 nan 0.000 0.438 513 C N 0.027 119.355 119.300 0.046 0.000 2.472 513 C HA 0.254 4.715 4.460 0.000 0.000 0.278 513 C C 2.233 177.240 174.990 0.028 0.000 1.447 513 C CA -0.014 59.021 59.018 0.028 0.000 1.773 513 C CB -0.725 27.024 27.740 0.015 0.000 1.793 513 C HN 0.429 nan 8.230 nan 0.000 0.544 514 S N 0.803 116.523 115.700 0.034 0.000 2.527 514 S HA 0.205 4.675 4.470 0.000 0.000 0.222 514 S C 0.589 175.219 174.600 0.051 0.000 0.985 514 S CA 0.084 58.304 58.200 0.033 0.000 0.921 514 S CB -0.358 62.857 63.200 0.026 0.000 0.772 514 S HN 0.663 nan 8.310 nan 0.000 0.529 515 L N 2.512 123.777 121.223 0.070 0.000 2.500 515 L HA 0.182 4.522 4.340 0.000 0.000 0.272 515 L C 0.055 176.977 176.870 0.086 0.000 1.149 515 L CA 0.306 55.208 54.840 0.103 0.000 0.897 515 L CB 0.143 42.281 42.059 0.132 0.000 1.178 515 L HN 0.165 nan 8.230 nan 0.000 0.473 516 M N 6.778 126.435 119.600 0.095 0.000 2.077 516 M HA 0.214 4.694 4.480 0.000 0.000 0.348 516 M C -1.493 174.858 176.300 0.085 0.000 1.252 516 M CA -1.607 53.738 55.300 0.075 0.000 1.096 516 M CB 1.211 33.851 32.600 0.067 0.000 1.568 516 M HN 0.281 nan 8.290 nan 0.000 0.456 517 P HA -0.004 nan 4.420 nan 0.000 0.274 517 P C 0.110 177.430 177.300 0.033 0.000 1.370 517 P CA 0.639 63.767 63.100 0.047 0.000 0.760 517 P CB 0.017 31.731 31.700 0.022 0.000 1.308 518 A N -0.596 122.255 122.820 0.051 0.000 2.504 518 A HA 0.145 4.465 4.320 0.000 0.000 0.263 518 A C 0.513 178.151 177.584 0.090 0.000 0.885 518 A CA -0.418 51.646 52.037 0.045 0.000 1.086 518 A CB -0.326 18.695 19.000 0.034 0.000 1.203 518 A HN 0.250 nan 8.150 nan 0.000 0.496 519 E N 1.201 121.484 120.200 0.138 0.000 2.442 519 E HA 0.326 4.676 4.350 0.000 0.000 0.262 519 E C 0.387 177.173 176.600 0.310 0.000 1.004 519 E CA 0.430 56.949 56.400 0.198 0.000 0.928 519 E CB 0.420 30.260 29.700 0.233 0.000 0.937 519 E HN 0.417 nan 8.360 nan 0.000 0.446 520 S N 2.344 118.179 115.700 0.226 0.000 2.669 520 S HA -0.001 4.470 4.470 0.000 0.000 0.270 520 S C 0.725 175.435 174.600 0.184 0.000 1.225 520 S CA -0.574 57.785 58.200 0.264 0.000 0.991 520 S CB 0.579 63.858 63.200 0.133 0.000 0.987 520 S HN 0.690 nan 8.310 nan 0.000 0.552 521 Y N 1.498 121.783 120.300 -0.026 0.000 2.151 521 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 521 Y C 1.474 177.111 175.900 -0.439 0.000 1.166 521 Y CA 2.450 60.156 58.100 -0.657 0.000 1.163 521 Y CB -0.986 37.130 38.460 -0.573 0.000 0.974 521 Y HN 0.822 nan 8.280 nan 0.000 0.511 522 D N -0.657 119.540 120.400 -0.337 0.000 2.178 522 D HA -0.176 4.464 4.640 0.000 0.000 0.202 522 D C 2.049 178.154 176.300 -0.325 0.000 0.974 522 D CA 1.499 55.276 54.000 -0.370 0.000 0.841 522 D CB -0.136 40.571 40.800 -0.155 0.000 0.953 522 D HN 0.534 nan 8.370 nan 0.000 0.478 523 Q N -0.681 118.998 119.800 -0.202 0.000 2.123 523 Q HA -0.158 4.182 4.340 0.000 0.000 0.199 523 Q C 1.778 177.663 176.000 -0.193 0.000 0.966 523 Q CA 0.774 56.493 55.803 -0.140 0.000 0.845 523 Q CB -0.185 28.536 28.738 -0.028 0.000 0.907 523 Q HN 0.444 nan 8.270 nan 0.000 0.439 524 Y N 1.795 121.864 120.300 -0.385 0.000 2.070 524 Y HA -0.278 4.272 4.550 0.000 0.000 0.280 524 Y C 2.194 177.811 175.900 -0.472 0.000 1.148 524 Y CA 1.802 59.633 58.100 -0.448 0.000 1.125 524 Y CB -0.615 37.333 38.460 -0.854 0.000 0.975 524 Y HN -0.007 nan 8.280 nan 0.000 0.492 525 V N -0.881 118.480 119.914 -0.922 0.000 2.490 525 V HA -0.193 3.927 4.120 0.000 0.000 0.250 525 V C 2.132 177.880 176.094 -0.577 0.000 1.061 525 V CA 2.222 63.986 62.300 -0.892 0.000 1.064 525 V CB -1.043 30.254 31.823 -0.877 0.000 0.670 525 V HN 0.431 nan 8.190 nan 0.000 0.461 526 E N 2.108 122.045 120.200 -0.439 0.000 2.047 526 E HA -0.220 4.130 4.350 0.000 0.000 0.191 526 E C 2.364 178.808 176.600 -0.260 0.000 0.987 526 E CA 2.084 58.309 56.400 -0.293 0.000 0.799 526 E CB -0.462 29.109 29.700 -0.216 0.000 0.752 526 E HN 0.813 nan 8.360 nan 0.000 0.449 527 R N -0.307 120.036 120.500 -0.260 0.000 2.096 527 R HA -0.094 4.246 4.340 0.000 0.000 0.235 527 R C 2.324 178.488 176.300 -0.226 0.000 1.127 527 R CA 1.659 57.647 56.100 -0.187 0.000 0.968 527 R CB -1.189 29.044 30.300 -0.111 0.000 0.861 527 R HN 0.216 nan 8.270 nan 0.000 0.440 528 C N 1.020 120.092 119.300 -0.380 0.000 2.413 528 C HA 0.015 4.475 4.460 0.000 0.000 0.276 528 C C 3.203 178.034 174.990 -0.266 0.000 1.236 528 C CA 0.995 59.801 59.018 -0.354 0.000 1.735 528 C CB -1.111 26.298 27.740 -0.551 0.000 2.031 528 C HN 0.763 nan 8.230 nan 0.000 0.474 529 A N 0.212 122.866 122.820 -0.278 0.000 1.908 529 A HA -0.131 4.189 4.320 0.000 0.000 0.218 529 A C 2.288 179.770 177.584 -0.170 0.000 1.181 529 A CA 2.280 54.188 52.037 -0.216 0.000 0.627 529 A CB -0.801 18.075 19.000 -0.207 0.000 0.818 529 A HN 0.383 nan 8.150 nan 0.000 0.445 530 V N 0.035 119.856 119.914 -0.156 0.000 2.343 530 V HA -0.220 3.900 4.120 0.000 0.000 0.247 530 V C 2.791 178.823 176.094 -0.103 0.000 1.051 530 V CA 2.337 64.569 62.300 -0.114 0.000 1.036 530 V CB -0.751 31.015 31.823 -0.096 0.000 0.654 530 V HN 0.588 nan 8.190 nan 0.000 0.451 531 S N -0.561 115.073 115.700 -0.110 0.000 2.368 531 S HA -0.154 4.316 4.470 0.000 0.000 0.224 531 S C 2.004 176.522 174.600 -0.136 0.000 1.029 531 S CA 1.377 59.523 58.200 -0.090 0.000 0.988 531 S CB -0.327 62.834 63.200 -0.064 0.000 0.838 531 S HN 0.353 nan 8.310 nan 0.000 0.462 532 M N 1.549 121.045 119.600 -0.173 0.000 2.108 532 M HA -0.037 4.443 4.480 0.000 0.000 0.261 532 M C 2.452 178.634 176.300 -0.196 0.000 1.066 532 M CA 1.459 56.627 55.300 -0.221 0.000 1.107 532 M CB -2.226 30.228 32.600 -0.244 0.000 1.356 532 M HN 0.433 nan 8.290 nan 0.000 0.406 533 G N -0.117 108.594 108.800 -0.150 0.000 2.631 533 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 533 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 533 G C 1.408 176.262 174.900 -0.077 0.000 1.214 533 G CA 1.402 46.441 45.100 -0.103 0.000 0.785 533 G HN 0.599 nan 8.290 nan 0.000 0.596 534 Q N -0.076 119.684 119.800 -0.067 0.000 2.124 534 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 534 Q C 2.621 178.603 176.000 -0.030 0.000 0.977 534 Q CA 1.220 57.006 55.803 -0.030 0.000 0.850 534 Q CB -0.223 28.507 28.738 -0.012 0.000 0.901 534 Q HN 0.622 nan 8.270 nan 0.000 0.429 535 I N 0.448 120.939 120.570 -0.132 0.000 2.142 535 I HA -0.311 3.859 4.170 0.000 0.000 0.240 535 I C 2.187 178.217 176.117 -0.145 0.000 1.078 535 I CA 1.197 62.325 61.300 -0.288 0.000 1.343 535 I CB -0.277 37.313 38.000 -0.684 0.000 1.046 535 I HN 0.271 nan 8.210 nan 0.000 0.405 536 I N 0.953 121.448 120.570 -0.125 0.000 2.423 536 I HA -0.280 3.890 4.170 0.000 0.000 0.254 536 I C 1.607 177.760 176.117 0.060 0.000 1.151 536 I CA 1.203 62.494 61.300 -0.015 0.000 1.421 536 I CB -0.481 37.500 38.000 -0.031 0.000 1.079 536 I HN 0.331 nan 8.210 nan 0.000 0.431 537 N N -0.077 118.645 118.700 0.038 0.000 2.336 537 N HA 0.026 4.766 4.740 0.000 0.000 0.189 537 N C 0.221 175.778 175.510 0.078 0.000 1.113 537 N CA 0.343 53.428 53.050 0.057 0.000 0.858 537 N CB 0.180 38.689 38.487 0.037 0.000 0.970 537 N HN 0.198 nan 8.380 nan 0.000 0.471 538 T N 2.457 117.074 114.554 0.106 0.000 2.961 538 T HA 0.085 4.435 4.350 0.000 0.000 0.270 538 T C 0.729 175.521 174.700 0.153 0.000 0.926 538 T CA -0.173 62.027 62.100 0.166 0.000 1.112 538 T CB -0.960 68.091 68.868 0.305 0.000 0.926 538 T HN 0.461 nan 8.240 nan 0.000 0.612 539 C N 3.415 122.783 119.300 0.113 0.000 3.004 539 C HA -0.075 4.385 4.460 0.000 0.000 0.267 539 C C -1.943 173.104 174.990 0.094 0.000 1.211 539 C CA -1.952 57.122 59.018 0.092 0.000 2.485 539 C CB -2.204 25.589 27.740 0.088 0.000 1.539 539 C HN 0.584 nan 8.230 nan 0.000 0.462 540 P HA 0.309 nan 4.420 nan 0.000 0.244 540 P C 0.267 177.604 177.300 0.061 0.000 1.769 540 P CA 0.903 64.056 63.100 0.088 0.000 1.102 540 P CB 1.217 32.968 31.700 0.085 0.000 1.937 541 Q N 1.300 121.136 119.800 0.060 0.000 2.360 541 Q HA 0.029 4.369 4.340 0.000 0.000 0.178 541 Q C -0.396 175.627 176.000 0.038 0.000 0.673 541 Q CA 0.081 55.908 55.803 0.039 0.000 0.896 541 Q CB 0.089 28.848 28.738 0.035 0.000 1.234 541 Q HN 0.325 nan 8.270 nan 0.000 0.416 542 D N 2.174 122.605 120.400 0.051 0.000 2.629 542 D HA -0.125 4.515 4.640 0.000 0.000 0.228 542 D C 0.198 176.529 176.300 0.052 0.000 1.127 542 D CA 0.463 54.493 54.000 0.051 0.000 0.855 542 D CB 0.605 41.443 40.800 0.062 0.000 1.180 542 D HN 0.236 nan 8.370 nan 0.000 0.484 543 M N 2.049 121.674 119.600 0.041 0.000 2.719 543 M HA 0.237 4.717 4.480 0.000 0.000 0.247 543 M C 0.756 177.090 176.300 0.058 0.000 1.287 543 M CA -0.315 55.007 55.300 0.036 0.000 1.004 543 M CB -0.214 32.398 32.600 0.020 0.000 1.514 543 M HN 0.543 nan 8.290 nan 0.000 0.462 544 G N 0.050 108.897 108.800 0.079 0.000 2.887 544 G HA2 0.773 4.733 3.960 0.000 0.000 0.277 544 G HA3 0.773 4.733 3.960 0.000 0.000 0.277 544 G C -0.612 174.372 174.900 0.142 0.000 1.346 544 G CA -0.705 44.453 45.100 0.096 0.000 1.058 544 G HN 0.286 nan 8.290 nan 0.000 0.535 545 I N 0.393 121.052 120.570 0.150 0.000 2.385 545 I HA 0.302 4.472 4.170 0.000 0.000 0.294 545 I C -0.084 176.132 176.117 0.165 0.000 0.988 545 I CA -0.282 61.138 61.300 0.200 0.000 1.265 545 I CB 1.972 40.073 38.000 0.168 0.000 1.388 545 I HN 0.189 nan 8.210 nan 0.000 0.480 546 T N 6.821 121.494 114.554 0.200 0.000 2.794 546 T HA 0.476 4.826 4.350 0.000 0.000 0.280 546 T C -0.345 174.460 174.700 0.176 0.000 0.987 546 T CA -0.522 61.695 62.100 0.195 0.000 0.993 546 T CB 1.137 70.145 68.868 0.233 0.000 0.939 546 T HN 0.074 nan 8.240 nan 0.000 0.449 547 L N 4.054 125.370 121.223 0.154 0.000 2.312 547 L HA 0.469 4.809 4.340 0.000 0.000 0.281 547 L C -0.130 176.834 176.870 0.157 0.000 1.070 547 L CA -0.465 54.445 54.840 0.117 0.000 0.805 547 L CB 0.803 42.903 42.059 0.068 0.000 1.174 547 L HN 0.557 nan 8.230 nan 0.000 0.434 548 I N 4.809 125.445 120.570 0.110 0.000 2.428 548 I HA 0.232 4.402 4.170 0.000 0.000 0.279 548 I C -0.343 175.819 176.117 0.075 0.000 1.040 548 I CA -0.423 60.939 61.300 0.103 0.000 1.171 548 I CB 1.275 39.299 38.000 0.041 0.000 1.312 548 I HN 0.100 nan 8.210 nan 0.000 0.470 549 V N 5.507 125.467 119.914 0.076 0.000 2.368 549 V HA 0.467 4.587 4.120 0.000 0.000 0.266 549 V C 0.566 176.678 176.094 0.031 0.000 1.045 549 V CA 0.262 62.589 62.300 0.045 0.000 0.899 549 V CB 1.072 32.922 31.823 0.044 0.000 1.006 549 V HN 0.895 nan 8.190 nan 0.000 0.470 550 S N 3.432 119.134 115.700 0.003 0.000 3.629 550 S HA 0.553 5.023 4.470 0.000 0.000 0.319 550 S C -0.739 173.765 174.600 -0.160 0.000 1.149 550 S CA -0.617 57.563 58.200 -0.034 0.000 1.099 550 S CB 1.238 64.512 63.200 0.124 0.000 1.433 550 S HN 0.760 nan 8.310 nan 0.000 0.736 551 H N 0.456 119.613 119.070 0.145 0.000 2.615 551 H HA 0.459 5.016 4.556 0.000 0.000 0.346 551 H C 1.230 176.592 175.328 0.057 0.000 1.200 551 H CA -0.413 55.708 56.048 0.121 0.000 1.264 551 H CB 1.183 31.038 29.762 0.154 0.000 1.699 551 H HN 0.519 nan 8.280 nan 0.000 0.567 552 S N 0.944 116.710 115.700 0.110 0.000 2.393 552 S HA -0.285 4.185 4.470 0.000 0.000 0.235 552 S C 2.295 176.968 174.600 0.123 0.000 1.061 552 S CA 2.446 60.674 58.200 0.047 0.000 1.129 552 S CB -0.529 62.665 63.200 -0.010 0.000 1.011 552 S HN 0.801 nan 8.310 nan 0.000 0.436 553 S N 2.175 118.019 115.700 0.239 0.000 2.423 553 S HA -0.138 4.332 4.470 0.000 0.000 0.238 553 S C 1.886 176.757 174.600 0.451 0.000 1.028 553 S CA 1.143 59.569 58.200 0.377 0.000 1.000 553 S CB -0.648 62.928 63.200 0.628 0.000 0.797 553 S HN 0.605 nan 8.310 nan 0.000 0.487 554 A N 1.363 124.392 122.820 0.347 0.000 2.014 554 A HA 0.243 4.564 4.320 0.000 0.000 0.218 554 A C 2.088 179.772 177.584 0.167 0.000 1.163 554 A CA 1.005 53.198 52.037 0.260 0.000 0.652 554 A CB -0.692 18.438 19.000 0.215 0.000 0.808 554 A HN 0.475 nan 8.150 nan 0.000 0.449 555 L N -0.375 120.931 121.223 0.139 0.000 2.261 555 L HA -0.169 4.171 4.340 0.000 0.000 0.216 555 L C 1.932 178.870 176.870 0.112 0.000 1.114 555 L CA 2.092 56.989 54.840 0.094 0.000 0.777 555 L CB -0.371 41.723 42.059 0.059 0.000 0.910 555 L HN 0.512 nan 8.230 nan 0.000 0.440 556 D N -1.851 118.663 120.400 0.190 0.000 2.566 556 D HA -0.080 4.560 4.640 0.000 0.000 0.253 556 D C 2.238 178.652 176.300 0.190 0.000 0.992 556 D CA 0.946 55.084 54.000 0.229 0.000 0.940 556 D CB 0.087 41.126 40.800 0.399 0.000 1.095 556 D HN 0.167 nan 8.370 nan 0.000 0.480 557 S N -1.065 114.790 115.700 0.259 0.000 2.507 557 S HA -0.099 4.371 4.470 0.000 0.000 0.235 557 S C 1.703 176.248 174.600 -0.091 0.000 0.988 557 S CA 0.648 58.864 58.200 0.027 0.000 0.944 557 S CB -0.534 62.670 63.200 0.006 0.000 0.762 557 S HN 0.403 nan 8.310 nan 0.000 0.526 558 C N 1.438 120.720 119.300 -0.030 0.000 3.183 558 C HA 0.380 4.840 4.460 0.000 0.000 0.285 558 C C 2.505 177.422 174.990 -0.122 0.000 1.313 558 C CA 0.242 59.203 59.018 -0.095 0.000 1.711 558 C CB -0.675 27.028 27.740 -0.060 0.000 2.135 558 C HN 0.876 nan 8.230 nan 0.000 0.651 559 T N -2.313 112.194 114.554 -0.077 0.000 3.026 559 T HA 0.083 4.433 4.350 0.000 0.000 0.245 559 T C 1.824 176.466 174.700 -0.096 0.000 1.004 559 T CA 0.045 62.085 62.100 -0.100 0.000 1.069 559 T CB -0.201 68.647 68.868 -0.035 0.000 1.005 559 T HN 0.314 nan 8.240 nan 0.000 0.472 560 R N 2.028 122.495 120.500 -0.055 0.000 2.112 560 R HA -0.057 4.283 4.340 0.000 0.000 0.242 560 R C -0.614 175.633 176.300 -0.088 0.000 1.137 560 R CA 2.316 58.386 56.100 -0.050 0.000 0.944 560 R CB -1.577 28.706 30.300 -0.029 0.000 0.857 560 R HN 0.375 nan 8.270 nan 0.000 0.435 561 P HA -0.164 nan 4.420 nan 0.000 0.215 561 P C 1.077 178.285 177.300 -0.154 0.000 1.157 561 P CA 1.208 64.222 63.100 -0.144 0.000 0.874 561 P CB -0.018 31.573 31.700 -0.180 0.000 0.790 562 L N -1.523 119.550 121.223 -0.249 0.000 2.079 562 L HA -0.156 4.185 4.340 0.000 0.000 0.210 562 L C 2.235 179.042 176.870 -0.106 0.000 1.081 562 L CA 1.691 56.299 54.840 -0.386 0.000 0.752 562 L CB -1.468 40.145 42.059 -0.743 0.000 0.896 562 L HN -0.050 nan 8.230 nan 0.000 0.433 563 L N -0.609 120.586 121.223 -0.047 0.000 2.610 563 L HA 0.106 4.446 4.340 0.000 0.000 0.232 563 L C 1.491 178.382 176.870 0.035 0.000 1.149 563 L CA 0.489 55.354 54.840 0.042 0.000 0.872 563 L CB -0.921 41.151 42.059 0.023 0.000 0.992 563 L HN 0.516 nan 8.230 nan 0.000 0.447 564 G N 0.736 109.542 108.800 0.010 0.000 2.203 564 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 564 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 564 G C 0.216 175.111 174.900 -0.007 0.000 1.012 564 G CA 0.109 45.211 45.100 0.003 0.000 0.749 564 G HN 0.286 nan 8.290 nan 0.000 0.512 565 L N 1.117 122.331 121.223 -0.015 0.000 2.357 565 L HA 0.478 4.818 4.340 0.000 0.000 0.273 565 L C -1.158 175.695 176.870 -0.029 0.000 1.080 565 L CA -2.114 52.719 54.840 -0.012 0.000 0.803 565 L CB 1.016 43.075 42.059 -0.001 0.000 1.174 565 L HN 0.002 nan 8.230 nan 0.000 0.443 566 P HA 0.266 nan 4.420 nan 0.000 0.277 566 P C -2.643 174.638 177.300 -0.032 0.000 1.240 566 P CA -1.610 61.469 63.100 -0.035 0.000 0.798 566 P CB -0.042 31.646 31.700 -0.020 0.000 0.979 567 P HA 0.076 nan 4.420 nan 0.000 0.265 567 P C 0.373 177.699 177.300 0.043 0.000 1.187 567 P CA 0.432 63.496 63.100 -0.059 0.000 0.766 567 P CB 0.338 31.942 31.700 -0.160 0.000 0.820 568 R N 1.699 122.263 120.500 0.107 0.000 2.784 568 R HA 0.063 4.404 4.340 0.000 0.000 0.266 568 R C 0.824 177.204 176.300 0.133 0.000 1.044 568 R CA -0.325 55.858 56.100 0.140 0.000 1.151 568 R CB 0.241 30.676 30.300 0.224 0.000 1.037 568 R HN 0.507 nan 8.270 nan 0.000 0.478 569 E N 1.320 121.566 120.200 0.077 0.000 2.452 569 E HA -0.124 4.226 4.350 0.000 0.000 0.261 569 E C 0.887 177.437 176.600 -0.084 0.000 0.987 569 E CA 0.041 56.453 56.400 0.019 0.000 0.926 569 E CB 0.889 30.602 29.700 0.022 0.000 0.934 569 E HN 0.691 nan 8.360 nan 0.000 0.452 570 C N 4.276 123.381 119.300 -0.325 0.000 2.385 570 C HA -0.190 4.270 4.460 0.000 0.000 0.275 570 C C 2.347 177.257 174.990 -0.133 0.000 1.207 570 C CA 1.798 60.425 59.018 -0.652 0.000 1.760 570 C CB -1.270 26.086 27.740 -0.640 0.000 2.051 570 C HN 0.881 nan 8.230 nan 0.000 0.467 571 G N -0.719 108.061 108.800 -0.033 0.000 2.421 571 G HA2 -0.269 3.692 3.960 0.000 0.000 0.216 571 G HA3 -0.269 3.692 3.960 0.000 0.000 0.216 571 G C 1.289 176.227 174.900 0.064 0.000 1.171 571 G CA 1.362 46.488 45.100 0.042 0.000 0.775 571 G HN 0.647 nan 8.290 nan 0.000 0.543 572 D N -0.444 119.992 120.400 0.060 0.000 2.158 572 D HA -0.176 4.464 4.640 0.000 0.000 0.197 572 D C 1.997 178.375 176.300 0.131 0.000 0.995 572 D CA 0.952 55.000 54.000 0.079 0.000 0.846 572 D CB -0.280 40.566 40.800 0.076 0.000 0.941 572 D HN 0.255 nan 8.370 nan 0.000 0.456 573 F N 0.574 120.526 119.950 0.004 0.000 2.146 573 F HA 0.031 4.558 4.527 0.000 0.000 0.298 573 F C 2.083 177.964 175.800 0.135 0.000 1.096 573 F CA 1.591 59.631 58.000 0.068 0.000 1.275 573 F CB -0.512 38.514 39.000 0.044 0.000 1.008 573 F HN 0.001 nan 8.300 nan 0.000 0.480 574 A N -0.131 122.752 122.820 0.106 0.000 1.930 574 A HA -0.205 4.115 4.320 0.000 0.000 0.217 574 A C 2.218 179.758 177.584 -0.073 0.000 1.175 574 A CA 1.595 53.668 52.037 0.058 0.000 0.627 574 A CB -0.955 18.211 19.000 0.276 0.000 0.815 574 A HN 0.597 nan 8.150 nan 0.000 0.443 575 Q N -0.566 119.217 119.800 -0.027 0.000 2.124 575 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 575 Q C 1.899 177.860 176.000 -0.066 0.000 0.977 575 Q CA 1.343 57.122 55.803 -0.040 0.000 0.850 575 Q CB -0.172 28.563 28.738 -0.005 0.000 0.901 575 Q HN 0.706 nan 8.270 nan 0.000 0.429 576 L N -0.316 120.861 121.223 -0.075 0.000 2.209 576 L HA -0.063 4.277 4.340 0.000 0.000 0.207 576 L C 2.280 179.075 176.870 -0.126 0.000 1.094 576 L CA 0.608 55.402 54.840 -0.077 0.000 0.790 576 L CB -0.238 41.801 42.059 -0.033 0.000 0.932 576 L HN 0.245 nan 8.230 nan 0.000 0.447 577 V N -1.548 118.234 119.914 -0.221 0.000 3.217 577 V HA -0.113 4.007 4.120 0.000 0.000 0.264 577 V C 2.393 178.379 176.094 -0.181 0.000 1.135 577 V CA 0.942 63.111 62.300 -0.219 0.000 1.142 577 V CB -0.836 30.789 31.823 -0.330 0.000 0.754 577 V HN 0.537 nan 8.190 nan 0.000 0.484 578 R N 1.253 121.642 120.500 -0.185 0.000 2.189 578 R HA 0.060 4.400 4.340 0.000 0.000 0.218 578 R C 1.813 178.038 176.300 -0.125 0.000 1.074 578 R CA 1.083 57.080 56.100 -0.172 0.000 0.991 578 R CB -0.604 29.591 30.300 -0.175 0.000 0.883 578 R HN 0.455 nan 8.270 nan 0.000 0.457 579 K N 1.084 121.421 120.400 -0.105 0.000 2.487 579 K HA 0.185 4.505 4.320 0.000 0.000 0.192 579 K C 0.101 176.653 176.600 -0.080 0.000 1.027 579 K CA 0.202 56.440 56.287 -0.083 0.000 1.054 579 K CB 0.196 32.657 32.500 -0.065 0.000 0.824 579 K HN 0.213 nan 8.250 nan 0.000 0.510 580 I N 3.932 124.448 120.570 -0.089 0.000 2.371 580 I HA 0.142 4.312 4.170 0.000 0.000 0.290 580 I C -1.923 174.133 176.117 -0.101 0.000 1.028 580 I CA -2.210 59.039 61.300 -0.085 0.000 1.345 580 I CB 0.530 38.484 38.000 -0.076 0.000 1.407 580 I HN -0.080 nan 8.210 nan 0.000 0.501 581 P HA 0.244 nan 4.420 nan 0.000 0.281 581 P C -0.618 176.610 177.300 -0.120 0.000 1.281 581 P CA -0.597 62.439 63.100 -0.107 0.000 0.811 581 P CB 0.771 32.409 31.700 -0.103 0.000 1.154 582 S N 0.945 116.577 115.700 -0.114 0.000 2.552 582 S HA 0.063 4.533 4.470 0.000 0.000 0.289 582 S C 0.933 175.473 174.600 -0.099 0.000 1.304 582 S CA -0.134 57.999 58.200 -0.110 0.000 1.063 582 S CB -0.529 62.641 63.200 -0.051 0.000 0.848 582 S HN 0.517 nan 8.310 nan 0.000 0.499 583 L N -0.005 121.157 121.223 -0.101 0.000 4.625 583 L HA -0.172 4.168 4.340 0.000 0.000 0.428 583 L C 1.049 177.872 176.870 -0.078 0.000 1.129 583 L CA 1.064 55.854 54.840 -0.084 0.000 0.978 583 L CB -2.598 39.408 42.059 -0.090 0.000 2.043 583 L HN 0.944 nan 8.230 nan 0.000 0.847 584 G N 0.433 109.183 108.800 -0.085 0.000 2.380 584 G HA2 0.331 4.291 3.960 0.000 0.000 0.242 584 G HA3 0.331 4.291 3.960 0.000 0.000 0.242 584 G C 0.243 175.116 174.900 -0.044 0.000 1.298 584 G CA -0.178 44.883 45.100 -0.064 0.000 0.878 584 G HN 0.214 nan 8.290 nan 0.000 0.542 585 M N 0.780 120.364 119.600 -0.026 0.000 2.591 585 M HA 0.451 4.931 4.480 0.000 0.000 0.306 585 M C -0.855 175.465 176.300 0.034 0.000 1.190 585 M CA -0.653 54.645 55.300 -0.004 0.000 0.889 585 M CB 2.849 35.434 32.600 -0.025 0.000 1.728 585 M HN 0.505 nan 8.290 nan 0.000 0.458 586 C N 2.720 122.063 119.300 0.072 0.000 2.516 586 C HA 0.689 5.149 4.460 0.000 0.000 0.338 586 C C -1.669 173.449 174.990 0.214 0.000 1.132 586 C CA -0.522 58.564 59.018 0.112 0.000 1.310 586 C CB 0.560 28.347 27.740 0.078 0.000 1.898 586 C HN 0.769 nan 8.230 nan 0.000 0.452 587 F N 5.789 125.756 119.950 0.028 0.000 2.444 587 F HA 0.717 5.244 4.527 0.000 0.000 0.342 587 F C -0.139 175.705 175.800 0.072 0.000 1.121 587 F CA -1.136 56.891 58.000 0.045 0.000 0.997 587 F CB 1.010 40.036 39.000 0.045 0.000 1.130 587 F HN 0.696 nan 8.300 nan 0.000 0.454 588 C N 5.155 124.369 119.300 -0.143 0.000 2.417 588 C HA 0.556 5.016 4.460 0.000 0.000 0.324 588 C C -0.308 174.552 174.990 -0.217 0.000 1.240 588 C CA -0.755 58.178 59.018 -0.142 0.000 1.632 588 C CB 1.238 28.991 27.740 0.021 0.000 2.241 588 C HN 0.760 nan 8.230 nan 0.000 0.499 589 E N 1.005 121.116 120.200 -0.147 0.000 2.227 589 E HA 0.320 4.670 4.350 0.000 0.000 0.268 589 E C -0.844 175.607 176.600 -0.249 0.000 0.907 589 E CA -0.428 55.868 56.400 -0.174 0.000 0.786 589 E CB 1.952 31.481 29.700 -0.285 0.000 1.191 589 E HN 0.664 nan 8.360 nan 0.000 0.411 590 E N 2.466 122.242 120.200 -0.706 0.000 2.174 590 E HA 0.065 4.415 4.350 0.000 0.000 0.282 590 E C -0.630 175.632 176.600 -0.563 0.000 0.992 590 E CA -0.575 55.131 56.400 -1.157 0.000 0.803 590 E CB 0.763 29.472 29.700 -1.651 0.000 1.090 590 E HN 0.305 nan 8.360 nan 0.000 0.396 591 N N 4.065 122.499 118.700 -0.444 0.000 2.497 591 N HA -0.010 4.730 4.740 0.000 0.000 0.268 591 N C 0.926 176.295 175.510 -0.235 0.000 1.171 591 N CA 0.031 52.923 53.050 -0.264 0.000 0.948 591 N CB 0.670 39.045 38.487 -0.186 0.000 1.069 591 N HN 0.537 nan 8.380 nan 0.000 0.460 592 R N 3.727 124.127 120.500 -0.167 0.000 2.132 592 R HA -0.207 4.133 4.340 0.000 0.000 0.233 592 R C 1.313 177.548 176.300 -0.109 0.000 1.125 592 R CA 1.941 57.965 56.100 -0.127 0.000 0.914 592 R CB -0.679 29.568 30.300 -0.088 0.000 0.845 592 R HN 0.715 nan 8.270 nan 0.000 0.431 593 E N 0.773 120.919 120.200 -0.090 0.000 2.002 593 E HA -0.116 4.234 4.350 0.000 0.000 0.196 593 E C 1.756 178.307 176.600 -0.082 0.000 0.974 593 E CA 1.115 57.473 56.400 -0.071 0.000 0.853 593 E CB -0.475 29.192 29.700 -0.055 0.000 0.808 593 E HN 0.204 nan 8.360 nan 0.000 0.492 594 D N 0.024 120.377 120.400 -0.079 0.000 2.569 594 D HA -0.269 4.371 4.640 0.000 0.000 0.191 594 D C 1.346 177.594 176.300 -0.088 0.000 1.042 594 D CA 2.607 56.562 54.000 -0.075 0.000 0.873 594 D CB -0.542 40.211 40.800 -0.079 0.000 0.946 594 D HN 0.549 nan 8.370 nan 0.000 0.467 595 G N -0.247 108.466 108.800 -0.144 0.000 2.157 595 G HA2 -0.337 3.623 3.960 0.000 0.000 0.248 595 G HA3 -0.337 3.623 3.960 0.000 0.000 0.248 595 G C 0.104 174.889 174.900 -0.192 0.000 0.979 595 G CA 0.554 45.549 45.100 -0.175 0.000 0.650 595 G HN 0.652 nan 8.290 nan 0.000 0.529 596 K N -0.766 119.538 120.400 -0.161 0.000 2.126 596 K HA 0.571 4.891 4.320 0.000 0.000 0.257 596 K C -0.438 176.044 176.600 -0.198 0.000 1.007 596 K CA -0.870 55.371 56.287 -0.076 0.000 0.928 596 K CB 0.998 33.483 32.500 -0.025 0.000 1.013 596 K HN 0.122 nan 8.250 nan 0.000 0.473 597 W N 1.053 122.322 121.300 -0.052 0.000 2.469 597 W HA 0.300 4.961 4.660 0.000 0.000 0.320 597 W C -0.620 175.856 176.519 -0.071 0.000 1.086 597 W CA -0.283 57.020 57.345 -0.070 0.000 1.211 597 W CB 1.426 30.844 29.460 -0.070 0.000 1.298 597 W HN 0.465 nan 8.180 nan 0.000 0.525 598 D N 2.629 123.102 120.400 0.122 0.000 2.362 598 D HA 0.218 4.858 4.640 0.000 0.000 0.247 598 D C -1.040 175.275 176.300 0.025 0.000 1.050 598 D CA -0.794 53.232 54.000 0.044 0.000 0.839 598 D CB 2.679 43.467 40.800 -0.020 0.000 1.283 598 D HN 0.134 nan 8.370 nan 0.000 0.477 599 L N 3.472 124.711 121.223 0.027 0.000 2.369 599 L HA 0.203 4.543 4.340 0.000 0.000 0.279 599 L C -0.353 176.525 176.870 0.012 0.000 1.108 599 L CA 0.108 54.960 54.840 0.020 0.000 0.852 599 L CB 0.363 42.443 42.059 0.035 0.000 1.169 599 L HN 0.228 nan 8.230 nan 0.000 0.452 600 V N 1.919 121.837 119.914 0.008 0.000 3.158 600 V HA 0.596 4.716 4.120 0.000 0.000 0.311 600 V C -0.126 176.068 176.094 0.166 0.000 1.181 600 V CA -1.323 61.008 62.300 0.052 0.000 1.054 600 V CB 1.706 33.531 31.823 0.004 0.000 1.085 600 V HN 0.703 nan 8.190 nan 0.000 0.446 601 N N 1.913 120.712 118.700 0.165 0.000 2.412 601 N HA 0.222 4.962 4.740 0.000 0.000 0.258 601 N C -2.560 173.112 175.510 0.270 0.000 1.236 601 N CA -0.408 52.744 53.050 0.170 0.000 0.882 601 N CB 0.429 38.981 38.487 0.109 0.000 1.066 601 N HN 0.557 nan 8.380 nan 0.000 0.465 602 P HA 0.089 nan 4.420 nan 0.000 0.271 602 P C -1.651 175.590 177.300 -0.098 0.000 1.218 602 P CA -0.971 62.123 63.100 -0.012 0.000 0.780 602 P CB 0.271 31.951 31.700 -0.034 0.000 0.901 603 P HA -0.038 nan 4.420 nan 0.000 0.237 603 P C -0.014 177.216 177.300 -0.118 0.000 1.178 603 P CA 0.846 63.834 63.100 -0.187 0.000 0.766 603 P CB 0.165 31.686 31.700 -0.298 0.000 0.876 604 V N -4.090 115.753 119.914 -0.118 0.000 2.823 604 V HA 0.615 4.735 4.120 0.000 0.000 0.312 604 V C -0.011 176.051 176.094 -0.053 0.000 1.072 604 V CA -1.751 60.504 62.300 -0.076 0.000 0.937 604 V CB 1.882 33.656 31.823 -0.081 0.000 1.013 604 V HN -0.373 nan 8.190 nan 0.000 0.430 605 K N 1.351 121.729 120.400 -0.036 0.000 2.234 605 K HA 0.339 4.659 4.320 0.000 0.000 0.251 605 K C 0.585 177.166 176.600 -0.031 0.000 1.011 605 K CA 0.465 56.737 56.287 -0.025 0.000 0.889 605 K CB 0.305 32.796 32.500 -0.015 0.000 1.011 605 K HN 1.065 nan 8.250 nan 0.000 0.505 606 T N 0.244 114.784 114.554 -0.024 0.000 2.766 606 T HA 0.340 4.690 4.350 0.000 0.000 0.295 606 T C -0.912 173.772 174.700 -0.027 0.000 1.024 606 T CA -0.522 61.560 62.100 -0.030 0.000 1.018 606 T CB 0.189 69.041 68.868 -0.027 0.000 1.002 606 T HN 0.275 nan 8.240 nan 0.000 0.532 607 L N 3.332 124.534 121.223 -0.035 0.000 2.377 607 L HA 0.552 4.893 4.340 0.000 0.000 0.270 607 L C -0.616 176.241 176.870 -0.022 0.000 0.991 607 L CA -0.049 54.783 54.840 -0.013 0.000 0.851 607 L CB 1.329 43.368 42.059 -0.033 0.000 1.218 607 L HN 0.630 nan 8.230 nan 0.000 0.420 608 T N 4.300 118.856 114.554 0.004 0.000 2.779 608 T HA 0.766 5.117 4.350 0.000 0.000 0.280 608 T C -1.018 173.705 174.700 0.039 0.000 0.987 608 T CA -0.278 61.798 62.100 -0.040 0.000 0.966 608 T CB 0.895 69.752 68.868 -0.019 0.000 0.933 608 T HN 0.843 nan 8.240 nan 0.000 0.442 609 H N -0.228 118.863 119.070 0.035 0.000 3.014 609 H HA 0.717 5.274 4.556 0.000 0.000 0.337 609 H C -0.058 175.285 175.328 0.025 0.000 1.320 609 H CA -1.133 54.943 56.048 0.047 0.000 1.128 609 H CB 0.532 30.358 29.762 0.106 0.000 1.862 609 H HN 0.757 nan 8.280 nan 0.000 0.536 610 G N -0.212 108.721 108.800 0.221 0.000 2.547 610 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 610 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 610 G C -0.189 174.828 174.900 0.196 0.000 1.211 610 G CA -0.423 44.753 45.100 0.128 0.000 0.950 610 G HN 0.907 nan 8.290 nan 0.000 0.504 611 A N -0.372 122.500 122.820 0.087 0.000 2.250 611 A HA 0.614 4.934 4.320 0.000 0.000 0.283 611 A C 0.344 177.956 177.584 0.047 0.000 1.206 611 A CA -0.643 51.435 52.037 0.070 0.000 0.840 611 A CB 0.599 19.611 19.000 0.020 0.000 1.220 611 A HN 0.685 nan 8.150 nan 0.000 0.505 612 N N -0.314 118.405 118.700 0.031 0.000 2.533 612 N HA 0.288 5.028 4.740 0.000 0.000 0.289 612 N C -0.924 174.614 175.510 0.047 0.000 1.103 612 N CA -0.105 52.963 53.050 0.029 0.000 0.877 612 N CB 1.512 40.010 38.487 0.018 0.000 1.419 612 N HN 0.745 nan 8.380 nan 0.000 0.517 613 S N 1.288 117.026 115.700 0.063 0.000 2.632 613 S HA 0.286 4.756 4.470 0.000 0.000 0.271 613 S C 0.509 175.216 174.600 0.178 0.000 1.260 613 S CA -0.658 57.595 58.200 0.088 0.000 1.010 613 S CB 1.949 65.189 63.200 0.066 0.000 0.965 613 S HN 0.277 nan 8.310 nan 0.000 0.534 614 V N 2.658 122.698 119.914 0.210 0.000 2.763 614 V HA 0.389 4.509 4.120 0.000 0.000 0.306 614 V C -0.591 175.808 176.094 0.508 0.000 1.059 614 V CA 0.243 62.735 62.300 0.319 0.000 1.138 614 V CB 0.159 32.164 31.823 0.303 0.000 0.940 614 V HN 0.754 nan 8.190 nan 0.000 0.489 615 F N 6.197 126.352 119.950 0.342 0.000 2.603 615 F HA 0.710 5.237 4.527 0.000 0.000 0.317 615 F C -0.470 175.466 175.800 0.228 0.000 1.066 615 F CA -1.227 57.044 58.000 0.453 0.000 0.941 615 F CB 2.043 41.222 39.000 0.299 0.000 1.291 615 F HN 0.558 nan 8.300 nan 0.000 0.472 616 N N 4.108 122.070 118.700 -1.229 0.000 3.049 616 N HA 0.024 4.764 4.740 0.000 0.000 0.241 616 N C -0.339 174.252 175.510 -1.531 0.000 1.323 616 N CA -0.624 51.640 53.050 -1.310 0.000 0.824 616 N CB -0.065 37.772 38.487 -1.083 0.000 1.557 616 N HN 0.875 nan 8.380 nan 0.000 0.612 617 W N 4.040 124.501 121.300 -1.398 0.000 2.380 617 W HA -0.099 4.561 4.660 0.000 0.000 0.317 617 W C 1.094 177.423 176.519 -0.317 0.000 1.196 617 W CA 1.295 58.291 57.345 -0.582 0.000 1.307 617 W CB 0.107 29.594 29.460 0.044 0.000 1.157 617 W HN 0.560 nan 8.180 nan 0.000 0.483 618 R N 0.276 120.599 120.500 -0.295 0.000 2.153 618 R HA -0.262 4.078 4.340 0.000 0.000 0.252 618 R C 1.771 177.833 176.300 -0.398 0.000 1.158 618 R CA 2.392 58.300 56.100 -0.321 0.000 0.975 618 R CB -0.706 29.482 30.300 -0.186 0.000 0.871 618 R HN 0.258 nan 8.270 nan 0.000 0.450 619 N N -0.410 117.985 118.700 -0.509 0.000 2.092 619 N HA -0.124 4.616 4.740 0.000 0.000 0.189 619 N C 1.239 176.605 175.510 -0.240 0.000 1.040 619 N CA 1.278 54.045 53.050 -0.472 0.000 0.845 619 N CB -0.359 37.651 38.487 -0.794 0.000 1.017 619 N HN 0.318 nan 8.380 nan 0.000 0.426 620 W N 1.748 122.903 121.300 -0.240 0.000 2.632 620 W HA 0.039 4.699 4.660 0.000 0.000 0.248 620 W C 1.450 177.786 176.519 -0.304 0.000 1.259 620 W CA -0.354 56.885 57.345 -0.178 0.000 1.288 620 W CB -0.544 28.907 29.460 -0.014 0.000 1.136 620 W HN 0.180 nan 8.180 nan 0.000 0.640 621 I N -2.036 118.326 120.570 -0.347 0.000 2.876 621 I HA 0.324 4.495 4.170 0.000 0.000 0.264 621 I C 1.054 177.047 176.117 -0.208 0.000 1.204 621 I CA 1.236 62.264 61.300 -0.455 0.000 1.485 621 I CB -0.350 37.227 38.000 -0.706 0.000 1.103 621 I HN -0.076 nan 8.210 nan 0.000 0.446 622 S N 0.000 115.620 115.700 -0.133 0.000 2.498 622 S HA 0.000 4.470 4.470 0.000 0.000 0.327 622 S CA 0.000 58.158 58.200 -0.071 0.000 1.107 622 S CB 0.000 nan 63.200 nan 0.000 0.593 622 S HN 0.000 nan 8.310 nan 0.000 0.517