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 3d6a_1_D DATA FIRST_RESID 357 DATA SEQUENCE SRRGILVIRH GERVDQVFGK SWLQQCTTAD GKYYRPDLNF PRSLPRRSNG DATA SEQUENCE IKDFENDPPL SSCGIFQARL AGEALLDSGV RVTAVFASPA LRCVQTAKHI DATA SEQUENCE LEELKLEKKL KIRVEPGIFE WMKWEASKAT LTFLTLEELK EANFNVDLDY DATA SEQUENCE RPALPRCSLM PAESYDQYVE RCAVSMGQII NTCPQDMGIT LIVSHSSALD DATA SEQUENCE SCTRPLLGLP PRECGDFAQL VRKIPSLGMC FCEENREDGK WDLVNPPVKT DATA SEQUENCE LTHGANSVFN WRNWIS 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 357 S HA 0.000 nan 4.470 nan 0.000 0.327 357 S C 0.000 174.592 174.600 -0.013 0.000 1.055 357 S CA 0.000 58.201 58.200 0.002 0.000 1.107 357 S CB 0.000 63.213 63.200 0.022 0.000 0.593 358 R N 0.778 121.270 120.500 -0.014 0.000 2.532 358 R HA 0.568 4.908 4.340 0.000 0.000 0.295 358 R C -0.155 176.126 176.300 -0.032 0.000 0.968 358 R CA -0.784 55.281 56.100 -0.059 0.000 0.916 358 R CB 1.388 31.628 30.300 -0.099 0.000 1.124 358 R HN 0.613 nan 8.270 nan 0.000 0.463 359 R N 0.856 121.310 120.500 -0.076 0.000 2.570 359 R HA 0.149 4.489 4.340 0.000 0.000 0.277 359 R C -0.446 175.868 176.300 0.024 0.000 1.039 359 R CA 0.372 56.466 56.100 -0.010 0.000 1.065 359 R CB 0.564 30.837 30.300 -0.044 0.000 0.964 359 R HN 0.842 nan 8.270 nan 0.000 0.428 360 G N 4.122 113.036 108.800 0.190 0.000 2.620 360 G HA2 0.515 4.475 3.960 0.000 0.000 0.301 360 G HA3 0.515 4.475 3.960 0.000 0.000 0.301 360 G C -1.180 173.933 174.900 0.355 0.000 1.347 360 G CA -0.628 44.611 45.100 0.231 0.000 0.971 360 G HN 0.449 nan 8.290 nan 0.000 0.488 361 I N 2.082 122.821 120.570 0.282 0.000 2.382 361 I HA 0.307 4.478 4.170 0.000 0.000 0.286 361 I C -1.018 175.303 176.117 0.341 0.000 1.002 361 I CA -0.700 60.725 61.300 0.207 0.000 1.135 361 I CB 1.548 39.512 38.000 -0.060 0.000 1.288 361 I HN 0.251 nan 8.210 nan 0.000 0.448 362 L N 8.673 130.101 121.223 0.341 0.000 2.276 362 L HA 0.461 4.801 4.340 0.000 0.000 0.286 362 L C -0.489 176.468 176.870 0.146 0.000 1.024 362 L CA -0.378 54.642 54.840 0.299 0.000 0.826 362 L CB 1.417 43.558 42.059 0.137 0.000 1.211 362 L HN 0.255 nan 8.230 nan 0.000 0.422 363 V N 6.827 126.815 119.914 0.124 0.000 2.407 363 V HA 0.458 4.578 4.120 0.000 0.000 0.278 363 V C 0.195 176.320 176.094 0.052 0.000 1.037 363 V CA -0.298 62.047 62.300 0.075 0.000 0.900 363 V CB 1.173 33.033 31.823 0.062 0.000 0.983 363 V HN 0.562 nan 8.190 nan 0.000 0.459 364 I N 4.815 125.405 120.570 0.034 0.000 2.466 364 I HA 0.488 4.658 4.170 0.000 0.000 0.289 364 I C 0.159 176.266 176.117 -0.017 0.000 1.026 364 I CA -0.611 60.691 61.300 0.003 0.000 1.078 364 I CB 1.810 39.810 38.000 0.001 0.000 1.249 364 I HN 0.531 nan 8.210 nan 0.000 0.429 365 R N 4.681 125.143 120.500 -0.063 0.000 2.438 365 R HA 0.207 4.547 4.340 0.000 0.000 0.287 365 R C -0.202 175.985 176.300 -0.188 0.000 1.077 365 R CA -0.483 55.521 56.100 -0.161 0.000 1.034 365 R CB 0.591 30.753 30.300 -0.231 0.000 0.993 365 R HN 0.676 nan 8.270 nan 0.000 0.459 366 H N 0.962 120.007 119.070 -0.042 0.000 2.913 366 H HA 0.175 4.732 4.556 0.000 0.000 0.365 366 H C 0.612 175.929 175.328 -0.019 0.000 1.155 366 H CA 0.023 56.051 56.048 -0.033 0.000 1.417 366 H CB 0.213 29.947 29.762 -0.047 0.000 1.386 366 H HN 0.721 nan 8.280 nan 0.000 0.614 367 G N 0.228 109.103 108.800 0.125 0.000 2.684 367 G HA2 0.041 4.001 3.960 0.000 0.000 0.255 367 G HA3 0.041 4.001 3.960 0.000 0.000 0.255 367 G C -0.479 174.519 174.900 0.163 0.000 1.219 367 G CA -0.553 44.596 45.100 0.081 0.000 0.901 367 G HN 0.938 nan 8.290 nan 0.000 0.548 368 E N -0.101 120.149 120.200 0.083 0.000 2.529 368 E HA 0.008 4.358 4.350 0.000 0.000 0.259 368 E C 0.554 177.177 176.600 0.039 0.000 0.966 368 E CA 0.053 56.490 56.400 0.061 0.000 0.937 368 E CB 0.329 30.052 29.700 0.038 0.000 0.923 368 E HN 0.454 nan 8.360 nan 0.000 0.468 369 R N 2.657 123.161 120.500 0.006 0.000 2.486 369 R HA 0.196 4.536 4.340 0.000 0.000 0.286 369 R C 1.335 177.522 176.300 -0.188 0.000 0.999 369 R CA -0.267 55.773 56.100 -0.100 0.000 0.993 369 R CB 0.878 31.104 30.300 -0.124 0.000 1.084 369 R HN 0.449 nan 8.270 nan 0.000 0.487 370 V N -1.197 118.528 119.914 -0.315 0.000 2.392 370 V HA -0.273 3.847 4.120 0.000 0.000 0.249 370 V C 1.702 177.618 176.094 -0.297 0.000 1.059 370 V CA 2.041 64.129 62.300 -0.354 0.000 1.051 370 V CB -0.842 30.618 31.823 -0.606 0.000 0.658 370 V HN 0.960 nan 8.190 nan 0.000 0.455 371 D N -0.231 119.881 120.400 -0.480 0.000 2.269 371 D HA -0.218 4.422 4.640 0.000 0.000 0.208 371 D C 2.019 178.274 176.300 -0.075 0.000 0.963 371 D CA 1.336 55.193 54.000 -0.238 0.000 0.864 371 D CB -0.445 40.209 40.800 -0.245 0.000 0.936 371 D HN 0.603 nan 8.370 nan 0.000 0.505 372 Q N -0.048 119.682 119.800 -0.117 0.000 2.135 372 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 372 Q C 2.172 178.085 176.000 -0.145 0.000 0.981 372 Q CA 1.291 57.036 55.803 -0.096 0.000 0.856 372 Q CB 0.285 28.972 28.738 -0.086 0.000 0.902 372 Q HN 0.252 nan 8.270 nan 0.000 0.425 373 V N -1.144 118.618 119.914 -0.253 0.000 2.492 373 V HA -0.079 4.041 4.120 0.000 0.000 0.241 373 V C 1.153 176.932 176.094 -0.524 0.000 1.041 373 V CA 1.182 63.188 62.300 -0.490 0.000 1.057 373 V CB -0.126 31.203 31.823 -0.824 0.000 0.711 373 V HN 0.237 nan 8.190 nan 0.000 0.468 374 F N 0.646 120.584 119.950 -0.021 0.000 2.727 374 F HA 0.579 5.107 4.527 0.000 0.000 0.302 374 F C 1.503 177.398 175.800 0.159 0.000 1.097 374 F CA 0.443 58.501 58.000 0.096 0.000 1.330 374 F CB -0.394 38.709 39.000 0.171 0.000 1.084 374 F HN 0.268 nan 8.300 nan 0.000 0.578 375 G N 1.483 110.418 108.800 0.226 0.000 2.741 375 G HA2 -0.334 3.627 3.960 0.000 0.000 0.222 375 G HA3 -0.334 3.627 3.960 0.000 0.000 0.222 375 G C 1.018 176.104 174.900 0.311 0.000 1.364 375 G CA 0.005 45.227 45.100 0.202 0.000 0.866 375 G HN 0.415 nan 8.290 nan 0.000 0.555 376 K N -0.912 119.626 120.400 0.231 0.000 2.211 376 K HA -0.027 4.293 4.320 0.000 0.000 0.204 376 K C 2.148 178.880 176.600 0.221 0.000 1.047 376 K CA 2.399 58.826 56.287 0.233 0.000 0.935 376 K CB -0.232 32.350 32.500 0.137 0.000 0.728 376 K HN 1.181 nan 8.250 nan 0.000 0.452 377 S N 1.063 116.881 115.700 0.195 0.000 2.660 377 S HA 0.027 4.497 4.470 0.000 0.000 0.227 377 S C 1.509 176.179 174.600 0.118 0.000 0.948 377 S CA -0.698 57.565 58.200 0.104 0.000 0.948 377 S CB -0.801 62.455 63.200 0.093 0.000 0.779 377 S HN 0.598 nan 8.310 nan 0.000 0.487 378 W N 0.981 122.395 121.300 0.190 0.000 2.342 378 W HA -0.087 4.573 4.660 0.000 0.000 0.297 378 W C 1.227 177.883 176.519 0.228 0.000 1.213 378 W CA 0.231 57.739 57.345 0.272 0.000 1.251 378 W CB -0.930 28.698 29.460 0.280 0.000 1.136 378 W HN 0.376 nan 8.180 nan 0.000 0.526 379 L N 1.046 121.610 121.223 -1.099 0.000 2.109 379 L HA -0.190 4.150 4.340 0.000 0.000 0.207 379 L C 2.701 179.327 176.870 -0.407 0.000 1.086 379 L CA 1.689 55.875 54.840 -1.090 0.000 0.760 379 L CB -0.286 41.068 42.059 -1.174 0.000 0.910 379 L HN 0.007 nan 8.230 nan 0.000 0.437 380 Q N -0.439 119.202 119.800 -0.265 0.000 2.167 380 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 380 Q C 2.064 178.003 176.000 -0.101 0.000 0.970 380 Q CA 1.285 57.010 55.803 -0.130 0.000 0.855 380 Q CB -0.106 28.585 28.738 -0.077 0.000 0.911 380 Q HN 0.513 nan 8.270 nan 0.000 0.438 381 Q N -0.979 118.754 119.800 -0.111 0.000 2.167 381 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 381 Q C 1.453 177.198 176.000 -0.424 0.000 0.970 381 Q CA 1.391 57.093 55.803 -0.168 0.000 0.855 381 Q CB 0.033 28.714 28.738 -0.094 0.000 0.911 381 Q HN 0.614 nan 8.270 nan 0.000 0.438 382 C N -1.754 117.252 119.300 -0.490 0.000 2.881 382 C HA 0.386 4.846 4.460 0.000 0.000 0.290 382 C C 0.454 175.247 174.990 -0.330 0.000 1.362 382 C CA -0.891 57.631 59.018 -0.825 0.000 1.757 382 C CB -0.672 26.560 27.740 -0.847 0.000 2.265 382 C HN -0.063 nan 8.230 nan 0.000 0.600 383 T N 2.484 117.000 114.554 -0.063 0.000 2.779 383 T HA 0.393 4.744 4.350 0.000 0.000 0.280 383 T C 0.238 175.021 174.700 0.139 0.000 0.987 383 T CA 0.281 62.422 62.100 0.068 0.000 0.966 383 T CB 1.445 70.320 68.868 0.011 0.000 0.933 383 T HN 0.398 nan 8.240 nan 0.000 0.442 384 T N 2.669 117.287 114.554 0.107 0.000 2.900 384 T HA 0.237 4.587 4.350 0.000 0.000 0.307 384 T C 1.810 176.490 174.700 -0.032 0.000 1.065 384 T CA -0.020 62.052 62.100 -0.046 0.000 1.105 384 T CB 0.591 69.393 68.868 -0.110 0.000 0.979 384 T HN 0.706 nan 8.240 nan 0.000 0.544 385 A N 1.830 124.611 122.820 -0.065 0.000 1.997 385 A HA -0.179 4.141 4.320 0.000 0.000 0.221 385 A C 1.999 179.564 177.584 -0.031 0.000 1.172 385 A CA 1.792 53.802 52.037 -0.045 0.000 0.645 385 A CB -0.448 18.517 19.000 -0.057 0.000 0.813 385 A HN 0.870 nan 8.150 nan 0.000 0.454 386 D N -2.011 118.367 120.400 -0.036 0.000 2.323 386 D HA 0.174 4.814 4.640 0.000 0.000 0.209 386 D C 1.404 177.705 176.300 0.001 0.000 0.973 386 D CA 1.255 55.244 54.000 -0.019 0.000 0.874 386 D CB 0.157 40.943 40.800 -0.024 0.000 0.930 386 D HN 0.653 nan 8.370 nan 0.000 0.521 387 G N 0.951 109.758 108.800 0.010 0.000 2.163 387 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 387 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 387 G C 0.374 175.313 174.900 0.066 0.000 0.991 387 G CA -0.302 44.819 45.100 0.035 0.000 0.653 387 G HN 0.101 nan 8.290 nan 0.000 0.518 388 K N -0.539 119.900 120.400 0.066 0.000 2.109 388 K HA 0.520 4.841 4.320 0.000 0.000 0.243 388 K C -0.435 176.265 176.600 0.166 0.000 1.006 388 K CA -0.840 55.512 56.287 0.108 0.000 0.917 388 K CB 1.254 33.799 32.500 0.075 0.000 1.081 388 K HN 0.158 nan 8.250 nan 0.000 0.468 389 Y N 1.707 122.052 120.300 0.074 0.000 2.304 389 Y HA 0.212 4.762 4.550 0.000 0.000 0.328 389 Y C -0.681 175.304 175.900 0.143 0.000 1.123 389 Y CA -0.251 57.891 58.100 0.068 0.000 1.218 389 Y CB 0.450 38.921 38.460 0.019 0.000 1.207 389 Y HN 0.518 nan 8.280 nan 0.000 0.495 390 Y N 2.409 122.168 120.300 -0.901 0.000 2.655 390 Y HA 0.684 5.234 4.550 0.000 0.000 0.336 390 Y C -1.570 173.729 175.900 -1.001 0.000 1.154 390 Y CA -2.191 55.455 58.100 -0.758 0.000 1.055 390 Y CB 1.081 39.310 38.460 -0.385 0.000 1.295 390 Y HN 0.501 nan 8.280 nan 0.000 0.465 391 R N 2.548 122.645 120.500 -0.672 0.000 2.233 391 R HA 0.313 4.653 4.340 0.000 0.000 0.334 391 R C -2.158 173.778 176.300 -0.606 0.000 1.037 391 R CA -1.692 54.033 56.100 -0.626 0.000 0.920 391 R CB 0.887 31.090 30.300 -0.162 0.000 1.137 391 R HN 0.552 nan 8.270 nan 0.000 0.492 392 P HA -0.047 nan 4.420 nan 0.000 0.241 392 P C -0.395 176.777 177.300 -0.213 0.000 1.191 392 P CA 0.936 63.697 63.100 -0.564 0.000 0.771 392 P CB 0.512 31.762 31.700 -0.751 0.000 0.929 393 D N -0.755 119.579 120.400 -0.109 0.000 2.753 393 D HA 0.143 4.783 4.640 0.000 0.000 0.224 393 D C 0.971 177.390 176.300 0.198 0.000 1.213 393 D CA -0.561 53.531 54.000 0.154 0.000 0.833 393 D CB 1.861 42.869 40.800 0.347 0.000 1.607 393 D HN -0.248 nan 8.370 nan 0.000 0.463 394 L N 2.155 123.483 121.223 0.175 0.000 2.362 394 L HA -0.069 4.271 4.340 0.000 0.000 0.219 394 L C 1.811 178.784 176.870 0.172 0.000 1.134 394 L CA 0.560 55.484 54.840 0.141 0.000 0.807 394 L CB -0.365 41.750 42.059 0.092 0.000 0.927 394 L HN 0.321 nan 8.230 nan 0.000 0.447 395 N N -0.043 118.804 118.700 0.246 0.000 2.494 395 N HA -0.053 4.687 4.740 0.000 0.000 0.182 395 N C 0.218 175.826 175.510 0.163 0.000 1.076 395 N CA 0.196 53.377 53.050 0.218 0.000 0.908 395 N CB 0.008 38.651 38.487 0.260 0.000 0.967 395 N HN 0.014 nan 8.380 nan 0.000 0.449 396 F N 1.966 121.964 119.950 0.080 0.000 2.484 396 F HA 0.238 4.765 4.527 0.000 0.000 0.360 396 F C -1.452 174.412 175.800 0.105 0.000 1.101 396 F CA -1.922 56.104 58.000 0.045 0.000 1.251 396 F CB 0.424 39.364 39.000 -0.101 0.000 1.132 396 F HN 0.035 nan 8.300 nan 0.000 0.570 397 P HA 0.069 nan 4.420 nan 0.000 0.272 397 P C 0.315 177.777 177.300 0.270 0.000 1.230 397 P CA -0.226 62.995 63.100 0.202 0.000 0.788 397 P CB 0.762 32.535 31.700 0.122 0.000 0.949 398 R N 0.228 120.839 120.500 0.185 0.000 2.105 398 R HA -0.033 4.307 4.340 0.000 0.000 0.239 398 R C 1.057 177.503 176.300 0.244 0.000 1.135 398 R CA 1.524 57.736 56.100 0.187 0.000 0.967 398 R CB -0.324 30.046 30.300 0.117 0.000 0.861 398 R HN 0.730 nan 8.270 nan 0.000 0.442 399 S N -1.023 114.767 115.700 0.149 0.000 2.607 399 S HA 0.485 4.956 4.470 0.000 0.000 0.273 399 S C -0.683 173.793 174.600 -0.207 0.000 1.148 399 S CA -1.095 57.125 58.200 0.033 0.000 0.833 399 S CB 1.785 65.021 63.200 0.060 0.000 1.130 399 S HN 0.019 nan 8.310 nan 0.000 0.470 400 L N 1.471 122.439 121.223 -0.425 0.000 2.334 400 L HA 0.580 4.920 4.340 0.000 0.000 0.275 400 L C -2.274 174.593 176.870 -0.005 0.000 1.036 400 L CA -2.237 52.376 54.840 -0.378 0.000 0.807 400 L CB 1.102 42.675 42.059 -0.810 0.000 1.231 400 L HN 0.534 nan 8.230 nan 0.000 0.438 401 P HA 0.180 nan 4.420 nan 0.000 0.271 401 P C -0.772 176.706 177.300 0.296 0.000 1.218 401 P CA -0.428 62.836 63.100 0.273 0.000 0.780 401 P CB 0.444 32.377 31.700 0.390 0.000 0.901 402 R N 2.012 122.629 120.500 0.195 0.000 2.623 402 R HA 0.329 4.669 4.340 0.000 0.000 0.271 402 R C 0.506 176.886 176.300 0.134 0.000 1.043 402 R CA 0.204 56.398 56.100 0.158 0.000 1.083 402 R CB 0.363 30.727 30.300 0.108 0.000 0.974 402 R HN 0.490 nan 8.270 nan 0.000 0.436 403 R N 0.984 121.545 120.500 0.102 0.000 2.535 403 R HA 0.102 4.442 4.340 0.000 0.000 0.274 403 R C -0.727 175.575 176.300 0.004 0.000 1.090 403 R CA -0.338 55.768 56.100 0.010 0.000 0.930 403 R CB 1.508 31.733 30.300 -0.126 0.000 1.223 403 R HN 0.873 nan 8.270 nan 0.000 0.441 404 S N 3.011 118.702 115.700 -0.016 0.000 2.569 404 S HA 0.049 4.519 4.470 0.000 0.000 0.274 404 S C 0.457 175.043 174.600 -0.023 0.000 1.353 404 S CA 0.451 58.644 58.200 -0.011 0.000 1.023 404 S CB 0.570 63.760 63.200 -0.016 0.000 0.876 404 S HN 0.917 nan 8.310 nan 0.000 0.540 405 N N 0.100 118.795 118.700 -0.008 0.000 2.946 405 N HA -0.161 4.580 4.740 0.000 0.000 0.223 405 N C 0.665 176.185 175.510 0.016 0.000 0.850 405 N CA 2.683 55.730 53.050 -0.005 0.000 1.057 405 N CB -1.767 36.706 38.487 -0.023 0.000 1.020 405 N HN 1.807 nan 8.380 nan 0.000 0.616 406 G N -0.127 108.691 108.800 0.030 0.000 2.548 406 G HA2 -0.246 3.714 3.960 0.000 0.000 0.208 406 G HA3 -0.246 3.714 3.960 0.000 0.000 0.208 406 G C 0.658 175.637 174.900 0.132 0.000 1.308 406 G CA -0.089 45.057 45.100 0.077 0.000 0.924 406 G HN 0.403 nan 8.290 nan 0.000 0.540 407 I N 1.063 121.753 120.570 0.200 0.000 2.530 407 I HA -0.127 4.043 4.170 0.000 0.000 0.257 407 I C 2.720 179.031 176.117 0.323 0.000 1.179 407 I CA 2.403 63.910 61.300 0.345 0.000 1.440 407 I CB -0.191 37.946 38.000 0.227 0.000 1.087 407 I HN 0.666 nan 8.210 nan 0.000 0.440 408 K N 0.263 120.750 120.400 0.146 0.000 2.280 408 K HA -0.248 4.073 4.320 0.000 0.000 0.202 408 K C 1.527 178.166 176.600 0.064 0.000 1.047 408 K CA 1.676 58.011 56.287 0.080 0.000 0.942 408 K CB -0.176 32.346 32.500 0.035 0.000 0.739 408 K HN 0.272 nan 8.250 nan 0.000 0.457 409 D N -0.261 120.144 120.400 0.007 0.000 2.349 409 D HA -0.019 4.622 4.640 0.000 0.000 0.224 409 D C 0.636 176.881 176.300 -0.093 0.000 1.029 409 D CA 0.298 54.248 54.000 -0.084 0.000 0.879 409 D CB 0.096 40.796 40.800 -0.166 0.000 0.906 409 D HN 0.229 nan 8.370 nan 0.000 0.528 410 F N 1.316 121.339 119.950 0.121 0.000 2.748 410 F HA 0.010 4.537 4.527 0.000 0.000 0.299 410 F C 2.198 178.204 175.800 0.345 0.000 1.154 410 F CA 0.316 58.468 58.000 0.254 0.000 1.446 410 F CB 0.080 39.308 39.000 0.379 0.000 1.112 410 F HN -0.096 nan 8.300 nan 0.000 0.584 411 E N 0.383 120.773 120.200 0.316 0.000 2.086 411 E HA -0.233 4.117 4.350 0.000 0.000 0.200 411 E C 0.924 177.723 176.600 0.331 0.000 1.012 411 E CA 1.360 57.912 56.400 0.253 0.000 0.812 411 E CB -0.408 29.353 29.700 0.101 0.000 0.743 411 E HN 0.459 nan 8.360 nan 0.000 0.453 412 N N 0.648 119.488 118.700 0.234 0.000 2.214 412 N HA 0.017 4.757 4.740 0.000 0.000 0.214 412 N C -0.623 175.019 175.510 0.219 0.000 1.132 412 N CA 0.187 53.356 53.050 0.198 0.000 0.856 412 N CB 0.751 39.298 38.487 0.100 0.000 1.020 412 N HN 0.032 nan 8.380 nan 0.000 0.509 413 D N 0.968 121.535 120.400 0.280 0.000 2.846 413 D HA 0.178 4.818 4.640 0.000 0.000 0.279 413 D C -2.705 173.798 176.300 0.339 0.000 1.222 413 D CA -1.482 52.681 54.000 0.272 0.000 0.769 413 D CB 1.475 42.403 40.800 0.214 0.000 1.299 413 D HN -0.017 nan 8.370 nan 0.000 0.537 414 P HA 0.307 nan 4.420 nan 0.000 0.274 414 P C -2.676 174.593 177.300 -0.052 0.000 1.231 414 P CA -1.307 61.783 63.100 -0.017 0.000 0.790 414 P CB 0.802 32.253 31.700 -0.416 0.000 0.951 415 P HA 0.179 nan 4.420 nan 0.000 0.278 415 P C -0.195 177.037 177.300 -0.113 0.000 1.266 415 P CA -0.594 62.472 63.100 -0.056 0.000 0.807 415 P CB 0.442 32.109 31.700 -0.054 0.000 1.094 416 L N 0.965 122.181 121.223 -0.011 0.000 2.559 416 L HA 0.022 4.362 4.340 0.000 0.000 0.282 416 L C 1.399 178.255 176.870 -0.023 0.000 1.232 416 L CA 0.899 55.745 54.840 0.010 0.000 0.885 416 L CB -0.797 41.322 42.059 0.099 0.000 1.131 416 L HN 0.536 nan 8.230 nan 0.000 0.498 417 S N 1.747 117.425 115.700 -0.037 0.000 2.634 417 S HA 0.186 4.656 4.470 0.000 0.000 0.261 417 S C 1.318 175.933 174.600 0.024 0.000 1.271 417 S CA -0.046 58.137 58.200 -0.028 0.000 0.985 417 S CB 0.671 63.850 63.200 -0.036 0.000 0.968 417 S HN 0.579 nan 8.310 nan 0.000 0.568 418 S N -0.111 115.616 115.700 0.046 0.000 2.382 418 S HA -0.142 4.328 4.470 0.000 0.000 0.228 418 S C 2.028 176.669 174.600 0.069 0.000 1.027 418 S CA 1.128 59.358 58.200 0.051 0.000 0.991 418 S CB -1.056 62.178 63.200 0.056 0.000 0.823 418 S HN 0.795 nan 8.310 nan 0.000 0.469 419 C N 1.957 121.303 119.300 0.076 0.000 2.429 419 C HA -0.013 4.447 4.460 0.000 0.000 0.277 419 C C 2.896 178.002 174.990 0.193 0.000 1.262 419 C CA 0.965 60.080 59.018 0.162 0.000 1.733 419 C CB -1.656 26.148 27.740 0.106 0.000 2.010 419 C HN 0.662 nan 8.230 nan 0.000 0.483 420 G N 0.211 109.066 108.800 0.092 0.000 2.422 420 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 420 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 420 G C 1.503 176.411 174.900 0.012 0.000 1.146 420 G CA 1.098 46.232 45.100 0.056 0.000 0.769 420 G HN 0.597 nan 8.290 nan 0.000 0.547 421 I N 0.078 120.640 120.570 -0.013 0.000 2.179 421 I HA -0.133 4.037 4.170 0.000 0.000 0.242 421 I C 2.458 178.494 176.117 -0.135 0.000 1.088 421 I CA 1.341 62.534 61.300 -0.179 0.000 1.357 421 I CB -0.346 37.508 38.000 -0.243 0.000 1.051 421 I HN 0.253 nan 8.210 nan 0.000 0.409 422 F N 1.889 121.759 119.950 -0.133 0.000 2.126 422 F HA -0.271 4.256 4.527 0.000 0.000 0.299 422 F C 2.463 178.223 175.800 -0.067 0.000 1.096 422 F CA 1.669 59.607 58.000 -0.103 0.000 1.255 422 F CB -0.639 38.299 39.000 -0.102 0.000 0.997 422 F HN 0.060 nan 8.300 nan 0.000 0.479 423 Q N 0.798 120.215 119.800 -0.638 0.000 2.020 423 Q HA -0.149 4.192 4.340 0.000 0.000 0.202 423 Q C 2.604 178.404 176.000 -0.334 0.000 0.982 423 Q CA 1.766 57.193 55.803 -0.626 0.000 0.838 423 Q CB -0.678 27.904 28.738 -0.259 0.000 0.899 423 Q HN 0.576 nan 8.270 nan 0.000 0.423 424 A N 1.450 124.167 122.820 -0.172 0.000 1.883 424 A HA -0.239 4.082 4.320 0.000 0.000 0.217 424 A C 2.059 179.602 177.584 -0.068 0.000 1.186 424 A CA 1.577 53.575 52.037 -0.065 0.000 0.624 424 A CB -0.506 18.526 19.000 0.054 0.000 0.822 424 A HN 0.210 nan 8.150 nan 0.000 0.444 425 R N -1.362 119.080 120.500 -0.098 0.000 2.081 425 R HA -0.101 4.240 4.340 0.000 0.000 0.235 425 R C 2.138 178.386 176.300 -0.086 0.000 1.131 425 R CA 1.409 57.474 56.100 -0.059 0.000 0.960 425 R CB -0.652 29.617 30.300 -0.052 0.000 0.856 425 R HN 0.484 nan 8.270 nan 0.000 0.436 426 L N 0.853 121.965 121.223 -0.186 0.000 2.046 426 L HA -0.138 4.202 4.340 0.000 0.000 0.208 426 L C 2.315 179.106 176.870 -0.131 0.000 1.077 426 L CA 1.860 56.592 54.840 -0.179 0.000 0.747 426 L CB -0.513 41.330 42.059 -0.360 0.000 0.896 426 L HN 0.128 nan 8.230 nan 0.000 0.432 427 A N -0.761 121.973 122.820 -0.143 0.000 1.877 427 A HA -0.069 4.251 4.320 0.000 0.000 0.216 427 A C 2.357 179.901 177.584 -0.066 0.000 1.186 427 A CA 1.512 53.490 52.037 -0.099 0.000 0.620 427 A CB -1.584 17.358 19.000 -0.096 0.000 0.822 427 A HN 0.496 nan 8.150 nan 0.000 0.443 428 G N -0.489 108.282 108.800 -0.048 0.000 2.440 428 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 428 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 428 G C 1.479 176.363 174.900 -0.026 0.000 1.154 428 G CA 1.187 46.271 45.100 -0.027 0.000 0.767 428 G HN 0.691 nan 8.290 nan 0.000 0.552 429 E N 0.512 120.695 120.200 -0.027 0.000 2.077 429 E HA -0.069 4.281 4.350 0.000 0.000 0.193 429 E C 2.727 179.311 176.600 -0.026 0.000 0.989 429 E CA 1.049 57.437 56.400 -0.021 0.000 0.800 429 E CB -0.259 29.432 29.700 -0.015 0.000 0.746 429 E HN 0.350 nan 8.360 nan 0.000 0.452 430 A N 0.814 123.611 122.820 -0.038 0.000 1.930 430 A HA -0.111 4.209 4.320 0.000 0.000 0.217 430 A C 2.165 179.721 177.584 -0.047 0.000 1.175 430 A CA 0.875 52.888 52.037 -0.041 0.000 0.627 430 A CB -0.533 18.437 19.000 -0.050 0.000 0.815 430 A HN 0.325 nan 8.150 nan 0.000 0.443 431 L N -1.132 120.059 121.223 -0.053 0.000 2.056 431 L HA -0.154 4.186 4.340 0.000 0.000 0.207 431 L C 2.515 179.359 176.870 -0.043 0.000 1.078 431 L CA 1.205 56.009 54.840 -0.060 0.000 0.749 431 L CB -0.318 41.704 42.059 -0.062 0.000 0.901 431 L HN 0.504 nan 8.230 nan 0.000 0.433 432 L N -0.228 120.977 121.223 -0.029 0.000 1.994 432 L HA -0.253 4.087 4.340 0.000 0.000 0.208 432 L C 1.872 178.731 176.870 -0.018 0.000 1.071 432 L CA 1.927 56.756 54.840 -0.019 0.000 0.745 432 L CB -0.510 41.541 42.059 -0.013 0.000 0.892 432 L HN 0.189 nan 8.230 nan 0.000 0.431 433 D N -0.945 119.443 120.400 -0.019 0.000 2.228 433 D HA -0.177 4.463 4.640 0.000 0.000 0.203 433 D C 2.350 178.639 176.300 -0.018 0.000 0.988 433 D CA 1.351 55.342 54.000 -0.016 0.000 0.864 433 D CB -0.115 40.675 40.800 -0.016 0.000 0.928 433 D HN 0.565 nan 8.370 nan 0.000 0.469 434 S N -1.617 114.067 115.700 -0.026 0.000 2.528 434 S HA 0.218 4.688 4.470 0.000 0.000 0.219 434 S C 1.854 176.443 174.600 -0.020 0.000 0.985 434 S CA 0.803 58.986 58.200 -0.029 0.000 0.914 434 S CB 0.414 63.584 63.200 -0.050 0.000 0.776 434 S HN 0.312 nan 8.310 nan 0.000 0.526 435 G N 0.883 109.673 108.800 -0.016 0.000 2.199 435 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 435 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 435 G C 0.246 175.145 174.900 -0.002 0.000 0.982 435 G CA 0.147 45.243 45.100 -0.006 0.000 0.632 435 G HN 1.602 nan 8.290 nan 0.000 0.529 436 V N -1.192 118.717 119.914 -0.009 0.000 2.763 436 V HA 0.527 4.648 4.120 0.000 0.000 0.306 436 V C 0.994 177.095 176.094 0.011 0.000 1.059 436 V CA -0.169 62.133 62.300 0.003 0.000 1.138 436 V CB 1.111 32.920 31.823 -0.023 0.000 0.940 436 V HN 0.494 nan 8.190 nan 0.000 0.489 437 R N 3.211 123.730 120.500 0.031 0.000 2.210 437 R HA 0.482 4.822 4.340 0.000 0.000 0.338 437 R C -1.100 175.225 176.300 0.042 0.000 1.062 437 R CA -0.408 55.712 56.100 0.032 0.000 0.902 437 R CB 1.041 31.364 30.300 0.038 0.000 1.050 437 R HN 0.774 nan 8.270 nan 0.000 0.461 438 V N 4.797 124.728 119.914 0.028 0.000 2.406 438 V HA 0.122 4.242 4.120 0.000 0.000 0.272 438 V C 0.878 176.990 176.094 0.030 0.000 1.043 438 V CA -0.038 62.281 62.300 0.033 0.000 0.915 438 V CB 1.545 33.376 31.823 0.014 0.000 0.988 438 V HN 0.893 nan 8.190 nan 0.000 0.466 439 T N 3.214 117.795 114.554 0.046 0.000 2.969 439 T HA 0.541 4.891 4.350 0.000 0.000 0.250 439 T C 0.312 175.022 174.700 0.017 0.000 1.021 439 T CA 0.840 62.964 62.100 0.040 0.000 1.003 439 T CB 0.546 69.454 68.868 0.067 0.000 1.040 439 T HN 0.863 nan 8.240 nan 0.000 0.492 440 A N 0.127 122.956 122.820 0.016 0.000 2.586 440 A HA 0.713 5.033 4.320 0.000 0.000 0.291 440 A C -1.988 175.559 177.584 -0.062 0.000 1.062 440 A CA -0.576 51.423 52.037 -0.062 0.000 0.666 440 A CB 1.375 20.359 19.000 -0.027 0.000 1.281 440 A HN 0.219 nan 8.150 nan 0.000 0.421 441 V N 1.349 121.124 119.914 -0.231 0.000 2.567 441 V HA 0.756 4.876 4.120 0.000 0.000 0.298 441 V C -1.964 173.910 176.094 -0.366 0.000 1.047 441 V CA -0.593 61.615 62.300 -0.154 0.000 0.880 441 V CB 0.816 32.578 31.823 -0.102 0.000 1.009 441 V HN 0.775 nan 8.190 nan 0.000 0.429 442 F N 4.940 124.833 119.950 -0.095 0.000 2.458 442 F HA 0.928 5.455 4.527 0.000 0.000 0.330 442 F C 0.592 176.352 175.800 -0.068 0.000 1.082 442 F CA 0.038 57.965 58.000 -0.121 0.000 0.995 442 F CB 2.180 41.114 39.000 -0.110 0.000 1.170 442 F HN 0.748 nan 8.300 nan 0.000 0.478 443 A N 1.107 123.985 122.820 0.097 0.000 2.515 443 A HA 0.602 4.923 4.320 0.000 0.000 0.298 443 A C -0.556 177.057 177.584 0.049 0.000 1.059 443 A CA -0.766 51.298 52.037 0.044 0.000 0.698 443 A CB 1.430 20.419 19.000 -0.019 0.000 1.289 443 A HN 0.689 nan 8.150 nan 0.000 0.404 444 S N 1.950 117.681 115.700 0.052 0.000 2.579 444 S HA 0.317 4.787 4.470 0.000 0.000 0.275 444 S C -1.130 173.455 174.600 -0.025 0.000 1.345 444 S CA -0.446 57.817 58.200 0.105 0.000 1.031 444 S CB 0.506 63.820 63.200 0.190 0.000 0.892 444 S HN 0.500 nan 8.310 nan 0.000 0.529 445 P HA 0.075 nan 4.420 nan 0.000 0.230 445 P C 0.291 177.342 177.300 -0.416 0.000 1.158 445 P CA 0.425 63.221 63.100 -0.508 0.000 0.769 445 P CB -0.476 30.535 31.700 -1.150 0.000 0.807 446 A N 0.518 123.311 122.820 -0.044 0.000 2.565 446 A HA -0.017 4.303 4.320 0.000 0.000 0.237 446 A C 1.383 178.983 177.584 0.027 0.000 1.053 446 A CA -0.252 51.906 52.037 0.202 0.000 0.755 446 A CB -0.330 18.909 19.000 0.399 0.000 0.980 446 A HN 0.118 nan 8.150 nan 0.000 0.506 447 L N 3.300 124.557 121.223 0.056 0.000 2.042 447 L HA -0.218 4.122 4.340 0.000 0.000 0.210 447 L C 2.730 179.584 176.870 -0.026 0.000 1.076 447 L CA 2.655 57.482 54.840 -0.021 0.000 0.749 447 L CB -0.531 41.578 42.059 0.083 0.000 0.893 447 L HN 0.888 nan 8.230 nan 0.000 0.432 448 R N -1.358 119.132 120.500 -0.017 0.000 2.127 448 R HA -0.157 4.183 4.340 0.000 0.000 0.238 448 R C 2.063 178.353 176.300 -0.018 0.000 1.134 448 R CA 1.735 57.805 56.100 -0.051 0.000 0.975 448 R CB -1.718 28.450 30.300 -0.219 0.000 0.865 448 R HN 0.452 nan 8.270 nan 0.000 0.447 449 C N 0.657 119.923 119.300 -0.056 0.000 2.500 449 C HA 0.093 4.554 4.460 0.000 0.000 0.279 449 C C 2.828 177.803 174.990 -0.024 0.000 1.288 449 C CA 0.039 59.039 59.018 -0.030 0.000 1.710 449 C CB -0.346 27.337 27.740 -0.094 0.000 2.052 449 C HN 0.323 nan 8.230 nan 0.000 0.488 450 V N 0.882 120.745 119.914 -0.084 0.000 2.407 450 V HA -0.265 3.855 4.120 0.000 0.000 0.248 450 V C 2.460 178.543 176.094 -0.018 0.000 1.055 450 V CA 1.837 64.059 62.300 -0.130 0.000 1.049 450 V CB -0.882 30.734 31.823 -0.345 0.000 0.662 450 V HN 0.612 nan 8.190 nan 0.000 0.455 451 Q N -0.348 119.474 119.800 0.037 0.000 2.046 451 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 451 Q C 2.422 178.499 176.000 0.129 0.000 0.975 451 Q CA 2.117 58.035 55.803 0.191 0.000 0.836 451 Q CB -0.360 28.519 28.738 0.235 0.000 0.896 451 Q HN 0.643 nan 8.270 nan 0.000 0.428 452 T N 0.947 115.589 114.554 0.148 0.000 2.684 452 T HA -0.208 4.142 4.350 0.000 0.000 0.267 452 T C 1.901 176.657 174.700 0.094 0.000 1.036 452 T CA 1.331 63.523 62.100 0.153 0.000 1.148 452 T CB -0.398 68.541 68.868 0.117 0.000 0.863 452 T HN 0.410 nan 8.240 nan 0.000 0.436 453 A N 1.557 124.409 122.820 0.053 0.000 1.908 453 A HA -0.173 4.147 4.320 0.000 0.000 0.218 453 A C 2.243 179.838 177.584 0.017 0.000 1.181 453 A CA 2.005 54.059 52.037 0.028 0.000 0.627 453 A CB -0.584 18.421 19.000 0.009 0.000 0.818 453 A HN 0.469 nan 8.150 nan 0.000 0.445 454 K N -1.243 119.163 120.400 0.009 0.000 2.002 454 K HA -0.217 4.103 4.320 0.000 0.000 0.209 454 K C 2.017 178.547 176.600 -0.118 0.000 1.048 454 K CA 1.648 57.894 56.287 -0.067 0.000 0.930 454 K CB -0.334 32.103 32.500 -0.104 0.000 0.714 454 K HN 0.663 nan 8.250 nan 0.000 0.438 455 H N 0.483 119.582 119.070 0.047 0.000 2.357 455 H HA -0.082 4.475 4.556 0.000 0.000 0.301 455 H C 2.308 177.637 175.328 0.002 0.000 1.082 455 H CA 1.478 57.537 56.048 0.018 0.000 1.342 455 H CB -0.268 29.507 29.762 0.022 0.000 1.389 455 H HN 0.228 nan 8.280 nan 0.000 0.511 456 I N 0.635 121.271 120.570 0.109 0.000 2.163 456 I HA -0.285 3.885 4.170 0.000 0.000 0.243 456 I C 2.517 178.648 176.117 0.023 0.000 1.085 456 I CA 1.058 62.385 61.300 0.045 0.000 1.347 456 I CB -0.324 37.690 38.000 0.024 0.000 1.044 456 I HN 0.091 nan 8.210 nan 0.000 0.408 457 L N 0.251 121.482 121.223 0.013 0.000 2.046 457 L HA -0.226 4.114 4.340 0.000 0.000 0.208 457 L C 2.545 179.416 176.870 0.001 0.000 1.077 457 L CA 1.509 56.347 54.840 -0.002 0.000 0.747 457 L CB -0.596 41.454 42.059 -0.015 0.000 0.896 457 L HN 0.251 nan 8.230 nan 0.000 0.432 458 E N -0.343 119.861 120.200 0.008 0.000 2.130 458 E HA -0.240 4.110 4.350 0.000 0.000 0.196 458 E C 2.087 178.699 176.600 0.020 0.000 0.998 458 E CA 1.139 57.547 56.400 0.014 0.000 0.806 458 E CB -0.019 29.703 29.700 0.037 0.000 0.738 458 E HN 0.419 nan 8.360 nan 0.000 0.459 459 E N 0.196 120.413 120.200 0.027 0.000 2.216 459 E HA -0.100 4.251 4.350 0.000 0.000 0.192 459 E C 1.774 178.377 176.600 0.005 0.000 0.988 459 E CA 0.425 56.835 56.400 0.017 0.000 0.834 459 E CB 0.069 29.778 29.700 0.015 0.000 0.772 459 E HN 0.157 nan 8.360 nan 0.000 0.479 460 L N 0.597 121.821 121.223 0.002 0.000 2.552 460 L HA -0.009 4.331 4.340 0.000 0.000 0.227 460 L C 0.358 177.226 176.870 -0.003 0.000 1.146 460 L CA 0.690 55.528 54.840 -0.004 0.000 0.858 460 L CB -0.666 41.390 42.059 -0.006 0.000 0.969 460 L HN -0.027 nan 8.230 nan 0.000 0.451 461 K N -1.340 119.059 120.400 -0.001 0.000 3.069 461 K HA -0.206 4.114 4.320 0.000 0.000 0.267 461 K C 0.487 177.083 176.600 -0.007 0.000 1.082 461 K CA 0.656 56.941 56.287 -0.003 0.000 0.782 461 K CB -1.726 30.773 32.500 -0.002 0.000 1.230 461 K HN 0.273 nan 8.250 nan 0.000 0.488 462 L N -0.648 120.569 121.223 -0.010 0.000 3.069 462 L HA 0.119 4.459 4.340 0.000 0.000 0.271 462 L C 1.036 177.894 176.870 -0.020 0.000 1.201 462 L CA -0.346 54.486 54.840 -0.014 0.000 1.015 462 L CB 0.425 42.476 42.059 -0.013 0.000 1.371 462 L HN 0.105 nan 8.230 nan 0.000 0.574 463 E N 0.565 120.752 120.200 -0.021 0.000 2.267 463 E HA -0.192 4.158 4.350 0.000 0.000 0.197 463 E C 1.555 178.137 176.600 -0.029 0.000 0.998 463 E CA 1.072 57.455 56.400 -0.029 0.000 0.830 463 E CB -0.128 29.550 29.700 -0.036 0.000 0.751 463 E HN 0.374 nan 8.360 nan 0.000 0.491 464 K N -0.053 120.333 120.400 -0.024 0.000 2.276 464 K HA 0.111 4.431 4.320 0.000 0.000 0.198 464 K C 1.882 178.470 176.600 -0.020 0.000 1.052 464 K CA 0.493 56.768 56.287 -0.021 0.000 0.984 464 K CB 0.173 32.663 32.500 -0.017 0.000 0.836 464 K HN -0.096 nan 8.250 nan 0.000 0.490 465 K N 1.045 121.434 120.400 -0.020 0.000 2.137 465 K HA 0.095 4.415 4.320 0.000 0.000 0.202 465 K C 0.300 176.883 176.600 -0.028 0.000 1.052 465 K CA 0.644 56.919 56.287 -0.019 0.000 0.961 465 K CB 0.277 32.768 32.500 -0.014 0.000 0.741 465 K HN -0.072 nan 8.250 nan 0.000 0.452 466 L N 2.211 123.412 121.223 -0.037 0.000 2.307 466 L HA 0.377 4.717 4.340 0.000 0.000 0.284 466 L C -0.380 176.448 176.870 -0.070 0.000 1.023 466 L CA -0.826 53.979 54.840 -0.058 0.000 0.810 466 L CB 1.823 43.844 42.059 -0.062 0.000 1.231 466 L HN -0.021 nan 8.230 nan 0.000 0.423 467 K N 3.312 123.656 120.400 -0.093 0.000 2.143 467 K HA 0.521 4.841 4.320 0.000 0.000 0.272 467 K C -0.576 175.923 176.600 -0.168 0.000 1.001 467 K CA -0.648 55.579 56.287 -0.100 0.000 0.915 467 K CB 1.990 34.440 32.500 -0.083 0.000 1.047 467 K HN 0.440 nan 8.250 nan 0.000 0.458 468 I N 3.312 123.800 120.570 -0.137 0.000 2.396 468 I HA 0.098 4.268 4.170 0.000 0.000 0.289 468 I C 0.231 176.194 176.117 -0.257 0.000 1.056 468 I CA -0.154 61.036 61.300 -0.184 0.000 1.365 468 I CB 0.540 38.488 38.000 -0.087 0.000 1.407 468 I HN 0.290 nan 8.210 nan 0.000 0.509 469 R N 5.332 125.547 120.500 -0.475 0.000 2.196 469 R HA 0.401 4.741 4.340 0.000 0.000 0.340 469 R C -0.913 175.217 176.300 -0.283 0.000 1.043 469 R CA -0.526 55.203 56.100 -0.619 0.000 0.883 469 R CB 1.049 30.452 30.300 -1.495 0.000 1.078 469 R HN 0.376 nan 8.270 nan 0.000 0.462 470 V N 3.165 123.045 119.914 -0.058 0.000 2.432 470 V HA 0.106 4.226 4.120 0.000 0.000 0.271 470 V C 0.145 176.352 176.094 0.189 0.000 1.046 470 V CA -0.103 62.214 62.300 0.029 0.000 0.945 470 V CB 1.174 32.977 31.823 -0.033 0.000 0.992 470 V HN 0.643 nan 8.190 nan 0.000 0.471 471 E N 7.638 127.945 120.200 0.178 0.000 2.437 471 E HA 0.426 4.776 4.350 0.000 0.000 0.238 471 E C -2.232 174.453 176.600 0.143 0.000 0.969 471 E CA -2.204 54.343 56.400 0.245 0.000 0.759 471 E CB 1.871 31.760 29.700 0.315 0.000 1.283 471 E HN 0.285 nan 8.360 nan 0.000 0.416 472 P HA -0.044 nan 4.420 nan 0.000 0.223 472 P C 1.106 178.517 177.300 0.186 0.000 1.144 472 P CA 1.094 64.245 63.100 0.084 0.000 0.783 472 P CB 0.368 32.086 31.700 0.030 0.000 0.771 473 G N 0.453 109.338 108.800 0.141 0.000 2.509 473 G HA2 -0.176 3.785 3.960 0.000 0.000 0.218 473 G HA3 -0.176 3.785 3.960 0.000 0.000 0.218 473 G C 1.177 176.154 174.900 0.128 0.000 1.124 473 G CA 0.371 45.539 45.100 0.114 0.000 0.776 473 G HN 0.455 nan 8.290 nan 0.000 0.547 474 I N -3.371 117.307 120.570 0.179 0.000 3.941 474 I HA 0.481 4.651 4.170 0.000 0.000 0.335 474 I C 0.491 176.836 176.117 0.379 0.000 1.402 474 I CA -1.107 60.318 61.300 0.210 0.000 1.112 474 I CB -0.030 38.053 38.000 0.138 0.000 1.043 474 I HN -0.128 nan 8.210 nan 0.000 0.395 475 F N 3.471 123.574 119.950 0.255 0.000 2.586 475 F HA 0.124 4.651 4.527 0.000 0.000 0.344 475 F C 1.182 177.172 175.800 0.315 0.000 1.188 475 F CA -0.040 58.157 58.000 0.328 0.000 1.359 475 F CB 0.408 39.572 39.000 0.274 0.000 1.129 475 F HN 0.190 nan 8.300 nan 0.000 0.609 476 E N 3.483 123.063 120.200 -1.033 0.000 2.467 476 E HA -0.094 4.256 4.350 0.000 0.000 0.264 476 E C -1.097 175.303 176.600 -0.334 0.000 1.020 476 E CA -0.103 55.789 56.400 -0.847 0.000 0.945 476 E CB 0.139 29.023 29.700 -1.361 0.000 0.942 476 E HN 0.488 nan 8.360 nan 0.000 0.449 477 W N 6.320 127.265 121.300 -0.592 0.000 2.385 477 W HA -0.099 4.561 4.660 0.000 0.000 0.336 477 W C 0.434 176.698 176.519 -0.425 0.000 1.351 477 W CA -0.242 56.635 57.345 -0.780 0.000 1.295 477 W CB 0.081 28.673 29.460 -1.447 0.000 1.239 477 W HN 0.647 nan 8.180 nan 0.000 0.565 478 M N 5.011 124.606 119.600 -0.008 0.000 2.374 478 M HA -0.190 4.290 4.480 0.000 0.000 0.264 478 M C 1.905 178.007 176.300 -0.329 0.000 1.067 478 M CA 1.445 56.716 55.300 -0.049 0.000 1.103 478 M CB -1.159 31.510 32.600 0.115 0.000 1.402 478 M HN 0.537 nan 8.290 nan 0.000 0.444 479 K N 0.303 120.174 120.400 -0.882 0.000 2.144 479 K HA -0.196 4.124 4.320 0.000 0.000 0.209 479 K C 1.176 177.400 176.600 -0.625 0.000 1.047 479 K CA 1.538 57.176 56.287 -1.081 0.000 0.927 479 K CB -0.112 30.972 32.500 -2.361 0.000 0.716 479 K HN 0.373 nan 8.250 nan 0.000 0.454 480 W N 1.258 122.259 121.300 -0.499 0.000 3.132 480 W HA 0.325 4.985 4.660 0.000 0.000 0.364 480 W C -0.372 176.033 176.519 -0.189 0.000 1.129 480 W CA -0.524 56.635 57.345 -0.310 0.000 1.815 480 W CB 0.031 29.321 29.460 -0.283 0.000 1.099 480 W HN -0.049 nan 8.180 nan 0.000 0.605 481 E N -0.052 120.163 120.200 0.024 0.000 2.263 481 E HA 0.554 4.905 4.350 0.000 0.000 0.264 481 E C -0.337 176.300 176.600 0.061 0.000 0.923 481 E CA -0.678 55.771 56.400 0.081 0.000 0.802 481 E CB 2.290 32.104 29.700 0.189 0.000 1.228 481 E HN -0.218 nan 8.360 nan 0.000 0.417 482 A N 0.924 123.786 122.820 0.071 0.000 2.462 482 A HA 0.107 4.428 4.320 0.000 0.000 0.243 482 A C 1.300 178.893 177.584 0.015 0.000 1.076 482 A CA 0.393 52.451 52.037 0.035 0.000 0.773 482 A CB 0.026 19.047 19.000 0.036 0.000 1.010 482 A HN 0.660 nan 8.150 nan 0.000 0.493 483 S N 2.010 117.710 115.700 -0.001 0.000 2.420 483 S HA -0.195 4.275 4.470 0.000 0.000 0.237 483 S C 1.084 175.661 174.600 -0.038 0.000 1.023 483 S CA 1.824 60.017 58.200 -0.012 0.000 0.991 483 S CB -0.297 62.895 63.200 -0.012 0.000 0.792 483 S HN 0.738 nan 8.310 nan 0.000 0.488 484 K N 1.053 121.422 120.400 -0.051 0.000 2.446 484 K HA 0.447 4.767 4.320 0.000 0.000 0.203 484 K C 1.868 178.368 176.600 -0.167 0.000 1.027 484 K CA 0.335 56.568 56.287 -0.090 0.000 1.166 484 K CB -0.008 32.453 32.500 -0.064 0.000 0.869 484 K HN 0.411 nan 8.250 nan 0.000 0.504 485 A N 1.587 124.298 122.820 -0.183 0.000 1.883 485 A HA -0.204 4.116 4.320 0.000 0.000 0.217 485 A C 2.330 179.394 177.584 -0.866 0.000 1.186 485 A CA 2.421 54.248 52.037 -0.351 0.000 0.624 485 A CB -1.051 17.870 19.000 -0.131 0.000 0.822 485 A HN 0.445 nan 8.150 nan 0.000 0.444 486 T N -1.259 112.858 114.554 -0.728 0.000 2.962 486 T HA -0.020 4.330 4.350 0.000 0.000 0.270 486 T C 1.627 176.029 174.700 -0.497 0.000 1.088 486 T CA 1.402 63.023 62.100 -0.799 0.000 1.127 486 T CB -0.569 68.140 68.868 -0.264 0.000 0.883 486 T HN 0.362 nan 8.240 nan 0.000 0.493 487 L N 0.253 121.270 121.223 -0.344 0.000 2.313 487 L HA 0.109 4.450 4.340 0.000 0.000 0.214 487 L C 2.951 179.696 176.870 -0.209 0.000 1.119 487 L CA 0.942 55.663 54.840 -0.200 0.000 0.809 487 L CB -0.892 41.088 42.059 -0.132 0.000 0.933 487 L HN 0.257 nan 8.230 nan 0.000 0.449 488 T N -0.528 113.831 114.554 -0.324 0.000 3.043 488 T HA 0.095 4.445 4.350 0.000 0.000 0.263 488 T C 0.625 175.232 174.700 -0.156 0.000 1.094 488 T CA -0.137 61.824 62.100 -0.232 0.000 1.127 488 T CB -0.116 68.634 68.868 -0.197 0.000 0.905 488 T HN -0.111 nan 8.240 nan 0.000 0.490 489 F N 1.762 121.645 119.950 -0.111 0.000 2.628 489 F HA 0.215 4.742 4.527 0.000 0.000 0.362 489 F C 0.765 176.493 175.800 -0.119 0.000 1.148 489 F CA -0.992 56.935 58.000 -0.122 0.000 1.352 489 F CB -0.098 38.816 39.000 -0.143 0.000 1.081 489 F HN -0.008 nan 8.300 nan 0.000 0.605 490 L N 2.488 123.766 121.223 0.090 0.000 2.416 490 L HA 0.168 4.508 4.340 0.000 0.000 0.272 490 L C 0.808 177.678 176.870 0.001 0.000 1.161 490 L CA -0.545 54.290 54.840 -0.008 0.000 0.845 490 L CB 0.508 42.529 42.059 -0.062 0.000 1.119 490 L HN 0.780 nan 8.230 nan 0.000 0.464 491 T N -0.107 114.448 114.554 0.001 0.000 2.813 491 T HA 0.171 4.521 4.350 0.000 0.000 0.297 491 T C 1.401 176.094 174.700 -0.012 0.000 1.036 491 T CA -0.696 61.405 62.100 0.002 0.000 1.044 491 T CB 0.772 69.646 68.868 0.009 0.000 0.993 491 T HN 0.466 nan 8.240 nan 0.000 0.535 492 L N 0.216 121.434 121.223 -0.007 0.000 2.127 492 L HA -0.114 4.227 4.340 0.000 0.000 0.211 492 L C 2.837 179.718 176.870 0.019 0.000 1.089 492 L CA 1.522 56.361 54.840 -0.002 0.000 0.757 492 L CB -0.655 41.409 42.059 0.010 0.000 0.899 492 L HN 0.719 nan 8.230 nan 0.000 0.434 493 E N 0.115 120.328 120.200 0.021 0.000 2.072 493 E HA -0.173 4.177 4.350 0.000 0.000 0.190 493 E C 2.093 178.718 176.600 0.042 0.000 0.982 493 E CA 0.915 57.333 56.400 0.030 0.000 0.803 493 E CB -0.045 29.669 29.700 0.023 0.000 0.755 493 E HN 0.432 nan 8.360 nan 0.000 0.453 494 E N 0.292 120.514 120.200 0.035 0.000 2.110 494 E HA -0.152 4.198 4.350 0.000 0.000 0.193 494 E C 2.043 178.699 176.600 0.092 0.000 0.988 494 E CA 0.748 57.178 56.400 0.050 0.000 0.804 494 E CB -0.107 29.607 29.700 0.023 0.000 0.745 494 E HN 0.206 nan 8.360 nan 0.000 0.458 495 L N 0.741 122.005 121.223 0.069 0.000 2.046 495 L HA -0.195 4.145 4.340 0.000 0.000 0.208 495 L C 2.491 179.524 176.870 0.272 0.000 1.077 495 L CA 0.997 55.920 54.840 0.139 0.000 0.747 495 L CB -0.266 41.758 42.059 -0.059 0.000 0.896 495 L HN -0.000 nan 8.230 nan 0.000 0.432 496 K N 0.707 121.192 120.400 0.142 0.000 2.009 496 K HA -0.214 4.106 4.320 0.000 0.000 0.210 496 K C 1.927 178.585 176.600 0.097 0.000 1.049 496 K CA 1.630 57.983 56.287 0.110 0.000 0.929 496 K CB -0.147 32.391 32.500 0.063 0.000 0.714 496 K HN 0.247 nan 8.250 nan 0.000 0.440 497 E N -0.788 119.465 120.200 0.089 0.000 2.130 497 E HA -0.194 4.156 4.350 0.000 0.000 0.196 497 E C 1.370 178.019 176.600 0.080 0.000 0.998 497 E CA 1.217 57.661 56.400 0.073 0.000 0.806 497 E CB -0.157 29.584 29.700 0.069 0.000 0.738 497 E HN 0.415 nan 8.360 nan 0.000 0.459 498 A N 0.658 123.565 122.820 0.145 0.000 2.278 498 A HA 0.047 4.367 4.320 0.000 0.000 0.212 498 A C 0.625 178.154 177.584 -0.092 0.000 1.213 498 A CA 0.390 52.506 52.037 0.132 0.000 0.840 498 A CB -0.194 19.018 19.000 0.353 0.000 0.866 498 A HN 0.332 nan 8.150 nan 0.000 0.489 499 N N -2.643 116.011 118.700 -0.077 0.000 2.937 499 N HA -0.159 4.581 4.740 0.000 0.000 0.248 499 N C -1.014 174.305 175.510 -0.317 0.000 1.069 499 N CA 0.515 53.450 53.050 -0.192 0.000 0.822 499 N CB -2.239 36.115 38.487 -0.222 0.000 1.122 499 N HN 0.357 nan 8.380 nan 0.000 0.554 500 F N 0.802 120.736 119.950 -0.026 0.000 2.404 500 F HA 0.334 4.861 4.527 0.000 0.000 0.358 500 F C 1.278 177.054 175.800 -0.040 0.000 1.120 500 F CA -0.864 57.110 58.000 -0.043 0.000 1.144 500 F CB 0.770 39.745 39.000 -0.041 0.000 1.133 500 F HN 0.002 nan 8.300 nan 0.000 0.495 501 N N 3.999 122.750 118.700 0.085 0.000 2.971 501 N HA 0.097 4.837 4.740 0.000 0.000 0.294 501 N C -0.713 174.815 175.510 0.030 0.000 1.210 501 N CA -0.221 52.851 53.050 0.036 0.000 1.157 501 N CB -0.224 38.261 38.487 -0.004 0.000 1.450 501 N HN 0.368 nan 8.380 nan 0.000 0.527 502 V N -0.777 119.166 119.914 0.048 0.000 2.834 502 V HA 0.357 4.477 4.120 0.000 0.000 0.301 502 V C 0.564 176.654 176.094 -0.006 0.000 1.066 502 V CA -1.016 61.289 62.300 0.008 0.000 1.052 502 V CB 1.304 33.135 31.823 0.013 0.000 1.021 502 V HN 0.230 nan 8.190 nan 0.000 0.480 503 D N 2.266 122.648 120.400 -0.029 0.000 2.352 503 D HA 0.287 4.927 4.640 0.000 0.000 0.245 503 D C 0.971 177.302 176.300 0.051 0.000 1.224 503 D CA 0.018 54.017 54.000 -0.002 0.000 0.879 503 D CB 1.185 41.963 40.800 -0.036 0.000 1.057 503 D HN 0.634 nan 8.370 nan 0.000 0.491 504 L N 2.253 123.501 121.223 0.042 0.000 2.291 504 L HA -0.003 4.337 4.340 0.000 0.000 0.214 504 L C 1.089 177.991 176.870 0.054 0.000 1.120 504 L CA 0.673 55.540 54.840 0.044 0.000 0.799 504 L CB 0.034 42.111 42.059 0.030 0.000 0.925 504 L HN 0.250 nan 8.230 nan 0.000 0.446 505 D N -1.201 119.239 120.400 0.066 0.000 2.388 505 D HA 0.026 4.667 4.640 0.000 0.000 0.221 505 D C -0.243 176.122 176.300 0.108 0.000 1.133 505 D CA 0.000 54.039 54.000 0.064 0.000 0.831 505 D CB 0.372 41.200 40.800 0.048 0.000 0.962 505 D HN 0.151 nan 8.370 nan 0.000 0.502 506 Y N 1.800 122.099 120.300 -0.000 0.000 2.327 506 Y HA 0.275 4.825 4.550 0.000 0.000 0.336 506 Y C 0.035 175.950 175.900 0.025 0.000 1.035 506 Y CA -0.882 57.227 58.100 0.015 0.000 1.165 506 Y CB 0.616 39.079 38.460 0.004 0.000 1.181 506 Y HN -0.309 nan 8.280 nan 0.000 0.494 507 R N 8.591 128.753 120.500 -0.563 0.000 2.215 507 R HA 0.384 4.724 4.340 0.000 0.000 0.337 507 R C -2.648 173.222 176.300 -0.717 0.000 1.010 507 R CA -2.172 53.660 56.100 -0.447 0.000 0.871 507 R CB 0.597 30.749 30.300 -0.245 0.000 1.134 507 R HN 0.489 nan 8.270 nan 0.000 0.477 508 P HA 0.026 nan 4.420 nan 0.000 0.271 508 P C 0.036 177.243 177.300 -0.154 0.000 1.218 508 P CA 0.045 62.985 63.100 -0.267 0.000 0.780 508 P CB 1.369 33.057 31.700 -0.019 0.000 0.901 509 A N 3.062 125.839 122.820 -0.071 0.000 1.978 509 A HA -0.103 4.217 4.320 0.000 0.000 0.220 509 A C 1.003 178.570 177.584 -0.027 0.000 1.170 509 A CA 1.443 53.453 52.037 -0.045 0.000 0.636 509 A CB -0.746 18.240 19.000 -0.024 0.000 0.810 509 A HN 0.540 nan 8.150 nan 0.000 0.448 510 L N -0.307 120.916 121.223 0.000 0.000 2.491 510 L HA 0.488 4.828 4.340 0.000 0.000 0.267 510 L C -2.876 174.010 176.870 0.026 0.000 0.971 510 L CA -2.161 52.688 54.840 0.015 0.000 0.857 510 L CB 2.194 44.275 42.059 0.037 0.000 1.226 510 L HN -0.145 nan 8.230 nan 0.000 0.408 511 P HA 0.234 nan 4.420 nan 0.000 0.269 511 P C 0.254 177.579 177.300 0.042 0.000 1.215 511 P CA -0.178 62.932 63.100 0.018 0.000 0.780 511 P CB 0.683 32.386 31.700 0.007 0.000 0.898 512 R N 0.809 121.339 120.500 0.050 0.000 2.113 512 R HA -0.190 4.150 4.340 0.000 0.000 0.244 512 R C 1.728 178.076 176.300 0.080 0.000 1.142 512 R CA 2.045 58.203 56.100 0.097 0.000 0.953 512 R CB -1.146 29.232 30.300 0.129 0.000 0.860 512 R HN 0.513 nan 8.270 nan 0.000 0.438 513 C N -0.296 119.033 119.300 0.047 0.000 2.472 513 C HA 0.055 4.516 4.460 0.000 0.000 0.278 513 C C 2.321 177.328 174.990 0.029 0.000 1.447 513 C CA 0.448 59.483 59.018 0.028 0.000 1.773 513 C CB -0.538 27.212 27.740 0.016 0.000 1.793 513 C HN 0.454 nan 8.230 nan 0.000 0.544 514 S N 0.410 116.133 115.700 0.038 0.000 2.527 514 S HA 0.161 4.631 4.470 0.000 0.000 0.222 514 S C 0.598 175.233 174.600 0.058 0.000 0.985 514 S CA 0.187 58.410 58.200 0.038 0.000 0.921 514 S CB -0.154 63.065 63.200 0.031 0.000 0.772 514 S HN 0.553 nan 8.310 nan 0.000 0.529 515 L N 2.408 123.679 121.223 0.080 0.000 2.462 515 L HA 0.184 4.525 4.340 0.000 0.000 0.272 515 L C -0.101 176.823 176.870 0.089 0.000 1.166 515 L CA 0.399 55.308 54.840 0.116 0.000 0.880 515 L CB 0.220 42.373 42.059 0.156 0.000 1.142 515 L HN 0.168 nan 8.230 nan 0.000 0.473 516 M N 5.711 125.371 119.600 0.100 0.000 2.149 516 M HA 0.264 4.744 4.480 0.000 0.000 0.342 516 M C -1.595 174.756 176.300 0.086 0.000 1.068 516 M CA -1.632 53.713 55.300 0.076 0.000 0.991 516 M CB 1.756 34.396 32.600 0.067 0.000 1.596 516 M HN 0.238 nan 8.290 nan 0.000 0.439 517 P HA -0.126 nan 4.420 nan 0.000 0.218 517 P C 0.709 178.021 177.300 0.019 0.000 1.148 517 P CA 1.104 64.224 63.100 0.034 0.000 0.822 517 P CB 0.188 31.895 31.700 0.011 0.000 0.784 518 A N -0.323 122.518 122.820 0.035 0.000 2.278 518 A HA 0.010 4.331 4.320 0.000 0.000 0.212 518 A C 0.720 178.358 177.584 0.090 0.000 1.213 518 A CA -0.229 51.831 52.037 0.040 0.000 0.840 518 A CB -1.253 17.767 19.000 0.033 0.000 0.866 518 A HN 0.320 nan 8.150 nan 0.000 0.489 519 E N 1.302 121.581 120.200 0.132 0.000 2.502 519 E HA 0.210 4.560 4.350 0.000 0.000 0.261 519 E C 0.211 177.002 176.600 0.318 0.000 0.974 519 E CA 0.326 56.843 56.400 0.194 0.000 0.936 519 E CB 0.319 30.154 29.700 0.224 0.000 0.926 519 E HN 0.369 nan 8.360 nan 0.000 0.459 520 S N 2.818 118.646 115.700 0.213 0.000 2.645 520 S HA -0.020 4.450 4.470 0.000 0.000 0.266 520 S C 0.687 175.350 174.600 0.105 0.000 1.258 520 S CA -0.539 57.799 58.200 0.231 0.000 0.990 520 S CB 0.526 63.792 63.200 0.111 0.000 0.967 520 S HN 0.688 nan 8.310 nan 0.000 0.556 521 Y N 1.197 121.411 120.300 -0.143 0.000 2.165 521 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 521 Y C 1.714 177.344 175.900 -0.451 0.000 1.155 521 Y CA 2.346 60.006 58.100 -0.733 0.000 1.164 521 Y CB -0.703 37.396 38.460 -0.601 0.000 0.978 521 Y HN 0.713 nan 8.280 nan 0.000 0.513 522 D N -0.101 120.113 120.400 -0.310 0.000 2.117 522 D HA -0.204 4.436 4.640 0.000 0.000 0.197 522 D C 2.073 178.178 176.300 -0.326 0.000 0.987 522 D CA 1.732 55.531 54.000 -0.336 0.000 0.829 522 D CB -0.398 40.318 40.800 -0.140 0.000 0.961 522 D HN 0.566 nan 8.370 nan 0.000 0.460 523 Q N -0.656 119.024 119.800 -0.200 0.000 2.119 523 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 523 Q C 2.090 177.983 176.000 -0.178 0.000 0.972 523 Q CA 0.788 56.507 55.803 -0.140 0.000 0.847 523 Q CB -0.210 28.508 28.738 -0.035 0.000 0.903 523 Q HN 0.382 nan 8.270 nan 0.000 0.433 524 Y N 1.563 121.632 120.300 -0.384 0.000 2.097 524 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 524 Y C 2.138 177.750 175.900 -0.480 0.000 1.152 524 Y CA 1.723 59.553 58.100 -0.450 0.000 1.136 524 Y CB -0.523 37.427 38.460 -0.850 0.000 0.975 524 Y HN 0.004 nan 8.280 nan 0.000 0.498 525 V N -1.006 118.349 119.914 -0.931 0.000 2.626 525 V HA -0.189 3.931 4.120 0.000 0.000 0.252 525 V C 2.134 177.885 176.094 -0.571 0.000 1.067 525 V CA 2.127 63.884 62.300 -0.904 0.000 1.081 525 V CB -0.914 30.372 31.823 -0.896 0.000 0.686 525 V HN 0.562 nan 8.190 nan 0.000 0.468 526 E N 2.003 121.947 120.200 -0.427 0.000 2.028 526 E HA -0.288 4.062 4.350 0.000 0.000 0.191 526 E C 2.377 178.827 176.600 -0.251 0.000 0.988 526 E CA 1.859 58.090 56.400 -0.282 0.000 0.799 526 E CB -0.081 29.497 29.700 -0.202 0.000 0.755 526 E HN 0.805 nan 8.360 nan 0.000 0.447 527 R N -0.044 120.313 120.500 -0.237 0.000 2.189 527 R HA -0.018 4.323 4.340 0.000 0.000 0.223 527 R C 2.288 178.470 176.300 -0.196 0.000 1.092 527 R CA 1.361 57.362 56.100 -0.165 0.000 0.989 527 R CB -1.066 29.186 30.300 -0.079 0.000 0.876 527 R HN 0.131 nan 8.270 nan 0.000 0.457 528 C N 0.537 119.637 119.300 -0.335 0.000 2.466 528 C HA 0.188 4.648 4.460 0.000 0.000 0.278 528 C C 3.023 177.859 174.990 -0.256 0.000 1.288 528 C CA 0.817 59.642 59.018 -0.322 0.000 1.722 528 C CB -0.894 26.536 27.740 -0.517 0.000 2.017 528 C HN 0.746 nan 8.230 nan 0.000 0.488 529 A N 0.268 122.927 122.820 -0.269 0.000 1.898 529 A HA -0.071 4.249 4.320 0.000 0.000 0.216 529 A C 2.263 179.743 177.584 -0.173 0.000 1.181 529 A CA 1.932 53.838 52.037 -0.218 0.000 0.620 529 A CB -0.712 18.160 19.000 -0.214 0.000 0.819 529 A HN 0.349 nan 8.150 nan 0.000 0.442 530 V N 0.145 119.965 119.914 -0.155 0.000 2.343 530 V HA -0.235 3.886 4.120 0.000 0.000 0.247 530 V C 2.793 178.821 176.094 -0.110 0.000 1.051 530 V CA 2.389 64.619 62.300 -0.117 0.000 1.036 530 V CB -0.836 30.929 31.823 -0.097 0.000 0.654 530 V HN 0.568 nan 8.190 nan 0.000 0.451 531 S N -0.550 115.081 115.700 -0.115 0.000 2.368 531 S HA -0.155 4.315 4.470 0.000 0.000 0.225 531 S C 1.971 176.476 174.600 -0.159 0.000 1.030 531 S CA 1.427 59.565 58.200 -0.103 0.000 0.999 531 S CB -0.317 62.840 63.200 -0.072 0.000 0.844 531 S HN 0.368 nan 8.310 nan 0.000 0.459 532 M N 1.291 120.778 119.600 -0.187 0.000 2.229 532 M HA 0.005 4.485 4.480 0.000 0.000 0.264 532 M C 2.408 178.579 176.300 -0.215 0.000 1.063 532 M CA 1.189 56.347 55.300 -0.235 0.000 1.114 532 M CB -2.043 30.408 32.600 -0.248 0.000 1.387 532 M HN 0.435 nan 8.290 nan 0.000 0.420 533 G N -0.220 108.482 108.800 -0.163 0.000 2.459 533 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 533 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 533 G C 1.426 176.271 174.900 -0.091 0.000 1.183 533 G CA 1.052 46.082 45.100 -0.116 0.000 0.776 533 G HN 0.566 nan 8.290 nan 0.000 0.552 534 Q N -0.124 119.624 119.800 -0.086 0.000 2.084 534 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 534 Q C 2.557 178.519 176.000 -0.064 0.000 0.978 534 Q CA 1.190 56.965 55.803 -0.048 0.000 0.844 534 Q CB -0.233 28.488 28.738 -0.028 0.000 0.898 534 Q HN 0.573 nan 8.270 nan 0.000 0.426 535 I N 1.228 121.676 120.570 -0.204 0.000 2.127 535 I HA -0.289 3.881 4.170 0.000 0.000 0.241 535 I C 2.321 178.321 176.117 -0.195 0.000 1.075 535 I CA 1.364 62.407 61.300 -0.429 0.000 1.334 535 I CB -0.374 37.164 38.000 -0.770 0.000 1.040 535 I HN 0.431 nan 8.210 nan 0.000 0.405 536 I N -1.784 118.701 120.570 -0.142 0.000 3.334 536 I HA -0.047 4.123 4.170 0.000 0.000 0.282 536 I C 0.273 176.420 176.117 0.050 0.000 1.313 536 I CA 1.125 62.412 61.300 -0.022 0.000 1.396 536 I CB -0.368 37.609 38.000 -0.038 0.000 1.054 536 I HN 0.186 nan 8.210 nan 0.000 0.495 537 N N 1.020 119.740 118.700 0.033 0.000 2.644 537 N HA 0.217 4.957 4.740 0.000 0.000 0.313 537 N C 0.084 175.648 175.510 0.089 0.000 1.863 537 N CA 0.071 53.157 53.050 0.059 0.000 0.918 537 N CB 1.262 39.770 38.487 0.036 0.000 1.320 537 N HN 0.324 nan 8.380 nan 0.000 0.490 538 T N -2.114 112.519 114.554 0.133 0.000 3.125 538 T HA 0.115 4.465 4.350 0.000 0.000 0.252 538 T C 0.770 175.559 174.700 0.148 0.000 0.981 538 T CA 0.385 62.593 62.100 0.181 0.000 1.069 538 T CB 0.636 69.699 68.868 0.326 0.000 1.091 538 T HN 0.216 nan 8.240 nan 0.000 0.460 539 C N 3.911 123.302 119.300 0.151 0.000 2.717 539 C HA 0.434 4.894 4.460 0.000 0.000 0.306 539 C C -1.549 173.503 174.990 0.104 0.000 1.225 539 C CA -1.458 57.628 59.018 0.113 0.000 1.658 539 C CB -0.203 27.603 27.740 0.111 0.000 1.714 539 C HN 0.435 nan 8.230 nan 0.000 0.463 540 P HA -0.023 nan 4.420 nan 0.000 0.231 540 P C 0.959 178.297 177.300 0.064 0.000 1.168 540 P CA 1.130 64.279 63.100 0.083 0.000 0.779 540 P CB 0.120 31.861 31.700 0.070 0.000 0.844 541 Q N -0.507 119.324 119.800 0.052 0.000 2.204 541 Q HA 0.105 4.445 4.340 0.000 0.000 0.209 541 Q C -0.471 175.551 176.000 0.037 0.000 0.861 541 Q CA -0.126 55.699 55.803 0.036 0.000 0.971 541 Q CB 0.035 28.789 28.738 0.028 0.000 1.095 541 Q HN 0.234 nan 8.270 nan 0.000 0.486 542 D N 0.822 121.254 120.400 0.053 0.000 2.225 542 D HA 0.063 4.703 4.640 0.000 0.000 0.248 542 D C 0.986 177.318 176.300 0.053 0.000 1.096 542 D CA -0.053 53.979 54.000 0.054 0.000 0.863 542 D CB 0.926 41.766 40.800 0.067 0.000 1.156 542 D HN 0.105 nan 8.370 nan 0.000 0.450 543 M N 0.826 120.451 119.600 0.041 0.000 2.505 543 M HA 0.324 4.804 4.480 0.000 0.000 0.230 543 M C 0.582 176.915 176.300 0.055 0.000 1.153 543 M CA -0.294 55.027 55.300 0.035 0.000 0.997 543 M CB -0.295 32.316 32.600 0.019 0.000 1.606 543 M HN 0.194 nan 8.290 nan 0.000 0.481 544 G N 2.360 111.203 108.800 0.072 0.000 2.531 544 G HA2 0.584 4.545 3.960 0.000 0.000 0.281 544 G HA3 0.584 4.545 3.960 0.000 0.000 0.281 544 G C -0.514 174.465 174.900 0.131 0.000 1.382 544 G CA -0.774 44.379 45.100 0.087 0.000 1.045 544 G HN 0.501 nan 8.290 nan 0.000 0.533 545 I N -2.122 118.534 120.570 0.142 0.000 2.460 545 I HA 0.651 4.821 4.170 0.000 0.000 0.298 545 I C -0.351 175.869 176.117 0.172 0.000 0.989 545 I CA -0.374 61.049 61.300 0.204 0.000 1.173 545 I CB 2.392 40.544 38.000 0.254 0.000 1.338 545 I HN 0.252 nan 8.210 nan 0.000 0.456 546 T N 7.517 122.196 114.554 0.209 0.000 2.795 546 T HA 0.544 4.894 4.350 0.000 0.000 0.282 546 T C -0.424 174.384 174.700 0.181 0.000 0.980 546 T CA -0.290 61.927 62.100 0.195 0.000 1.012 546 T CB 0.908 69.913 68.868 0.228 0.000 0.936 546 T HN 0.346 nan 8.240 nan 0.000 0.457 547 L N 4.568 125.880 121.223 0.149 0.000 2.276 547 L HA 0.461 4.801 4.340 0.000 0.000 0.286 547 L C -0.177 176.784 176.870 0.152 0.000 1.061 547 L CA -0.370 54.540 54.840 0.116 0.000 0.807 547 L CB 0.781 42.877 42.059 0.061 0.000 1.177 547 L HN 0.546 nan 8.230 nan 0.000 0.429 548 I N 5.076 125.717 120.570 0.119 0.000 2.390 548 I HA 0.300 4.471 4.170 0.000 0.000 0.283 548 I C -0.400 175.763 176.117 0.076 0.000 1.016 548 I CA -0.476 60.891 61.300 0.111 0.000 1.151 548 I CB 1.578 39.615 38.000 0.062 0.000 1.293 548 I HN 0.104 nan 8.210 nan 0.000 0.458 549 V N 5.713 125.669 119.914 0.069 0.000 2.328 549 V HA 0.570 4.690 4.120 0.000 0.000 0.278 549 V C 0.324 176.430 176.094 0.021 0.000 1.021 549 V CA 0.047 62.371 62.300 0.039 0.000 0.838 549 V CB 1.285 33.126 31.823 0.031 0.000 0.999 549 V HN 0.926 nan 8.190 nan 0.000 0.447 550 S N 2.894 118.597 115.700 0.005 0.000 3.576 550 S HA 0.549 5.019 4.470 0.000 0.000 0.321 550 S C -0.943 173.605 174.600 -0.088 0.000 1.174 550 S CA -0.607 57.562 58.200 -0.052 0.000 1.102 550 S CB 1.231 64.483 63.200 0.087 0.000 1.467 550 S HN 0.766 nan 8.310 nan 0.000 0.701 551 H N 1.029 120.222 119.070 0.205 0.000 2.517 551 H HA 0.350 4.906 4.556 0.000 0.000 0.346 551 H C 1.412 176.809 175.328 0.114 0.000 1.222 551 H CA 0.287 56.465 56.048 0.216 0.000 1.314 551 H CB 1.202 31.079 29.762 0.191 0.000 1.609 551 H HN 0.667 nan 8.280 nan 0.000 0.571 552 S N 0.663 116.466 115.700 0.170 0.000 2.383 552 S HA -0.236 4.234 4.470 0.000 0.000 0.229 552 S C 2.093 176.775 174.600 0.137 0.000 1.030 552 S CA 1.460 59.700 58.200 0.068 0.000 1.002 552 S CB -0.588 62.596 63.200 -0.026 0.000 0.829 552 S HN 0.694 nan 8.310 nan 0.000 0.467 553 S N 3.166 119.007 115.700 0.236 0.000 2.402 553 S HA -0.065 4.405 4.470 0.000 0.000 0.233 553 S C 2.054 176.946 174.600 0.487 0.000 1.030 553 S CA 0.955 59.391 58.200 0.394 0.000 1.003 553 S CB -1.036 62.570 63.200 0.676 0.000 0.813 553 S HN 0.813 nan 8.310 nan 0.000 0.477 554 A N 1.555 124.595 122.820 0.366 0.000 2.019 554 A HA 0.094 4.414 4.320 0.000 0.000 0.219 554 A C 2.095 179.783 177.584 0.172 0.000 1.164 554 A CA 1.325 53.517 52.037 0.258 0.000 0.644 554 A CB -0.756 18.369 19.000 0.210 0.000 0.805 554 A HN 0.469 nan 8.150 nan 0.000 0.449 555 L N -0.541 120.776 121.223 0.157 0.000 2.265 555 L HA -0.123 4.217 4.340 0.000 0.000 0.215 555 L C 1.918 178.862 176.870 0.123 0.000 1.117 555 L CA 2.098 57.004 54.840 0.109 0.000 0.782 555 L CB -0.490 41.617 42.059 0.081 0.000 0.914 555 L HN 0.503 nan 8.230 nan 0.000 0.441 556 D N -1.670 118.852 120.400 0.203 0.000 2.320 556 D HA -0.092 4.548 4.640 0.000 0.000 0.228 556 D C 2.254 178.636 176.300 0.136 0.000 0.978 556 D CA 0.999 55.131 54.000 0.220 0.000 0.905 556 D CB 0.142 41.191 40.800 0.415 0.000 1.051 556 D HN 0.193 nan 8.370 nan 0.000 0.471 557 S N -1.057 114.744 115.700 0.168 0.000 2.481 557 S HA -0.084 4.386 4.470 0.000 0.000 0.231 557 S C 1.886 176.410 174.600 -0.126 0.000 0.996 557 S CA 0.587 58.750 58.200 -0.061 0.000 0.942 557 S CB -0.484 62.632 63.200 -0.141 0.000 0.768 557 S HN 0.408 nan 8.310 nan 0.000 0.520 558 C N 1.764 121.035 119.300 -0.050 0.000 2.735 558 C HA 0.265 4.725 4.460 0.000 0.000 0.271 558 C C 2.952 177.864 174.990 -0.131 0.000 1.281 558 C CA 0.467 59.425 59.018 -0.101 0.000 1.719 558 C CB -0.711 26.994 27.740 -0.059 0.000 2.024 558 C HN 0.873 nan 8.230 nan 0.000 0.566 559 T N -1.240 113.265 114.554 -0.083 0.000 3.010 559 T HA 0.023 4.373 4.350 0.000 0.000 0.252 559 T C 1.839 176.475 174.700 -0.107 0.000 1.047 559 T CA 0.374 62.412 62.100 -0.103 0.000 1.140 559 T CB -0.272 68.575 68.868 -0.035 0.000 0.885 559 T HN 0.429 nan 8.240 nan 0.000 0.464 560 R N 1.942 122.396 120.500 -0.077 0.000 2.083 560 R HA -0.004 4.337 4.340 0.000 0.000 0.237 560 R C -0.514 175.722 176.300 -0.106 0.000 1.137 560 R CA 1.850 57.907 56.100 -0.072 0.000 0.951 560 R CB -1.497 28.770 30.300 -0.054 0.000 0.851 560 R HN 0.407 nan 8.270 nan 0.000 0.434 561 P HA -0.135 nan 4.420 nan 0.000 0.216 561 P C 1.183 178.379 177.300 -0.173 0.000 1.153 561 P CA 0.783 63.789 63.100 -0.157 0.000 0.848 561 P CB 0.019 31.606 31.700 -0.188 0.000 0.787 562 L N -0.791 120.277 121.223 -0.258 0.000 2.013 562 L HA -0.171 4.169 4.340 0.000 0.000 0.212 562 L C 2.234 178.998 176.870 -0.177 0.000 1.073 562 L CA 1.868 56.463 54.840 -0.408 0.000 0.753 562 L CB -1.496 40.184 42.059 -0.632 0.000 0.890 562 L HN -0.079 nan 8.230 nan 0.000 0.432 563 L N -1.223 119.949 121.223 -0.086 0.000 2.465 563 L HA 0.065 4.405 4.340 0.000 0.000 0.224 563 L C 1.555 178.438 176.870 0.021 0.000 1.145 563 L CA 0.676 55.528 54.840 0.019 0.000 0.834 563 L CB -0.641 41.424 42.059 0.010 0.000 0.944 563 L HN 0.579 nan 8.230 nan 0.000 0.451 564 G N 0.236 109.028 108.800 -0.013 0.000 2.143 564 G HA2 -0.266 3.694 3.960 0.000 0.000 0.249 564 G HA3 -0.266 3.694 3.960 0.000 0.000 0.249 564 G C 0.125 175.013 174.900 -0.020 0.000 0.981 564 G CA -0.171 44.922 45.100 -0.012 0.000 0.665 564 G HN 0.220 nan 8.290 nan 0.000 0.528 565 L N 1.773 122.980 121.223 -0.028 0.000 2.357 565 L HA 0.519 4.859 4.340 0.000 0.000 0.273 565 L C -1.147 175.698 176.870 -0.041 0.000 1.080 565 L CA -2.224 52.602 54.840 -0.023 0.000 0.803 565 L CB 1.053 43.106 42.059 -0.010 0.000 1.174 565 L HN -0.018 nan 8.230 nan 0.000 0.443 566 P HA 0.243 nan 4.420 nan 0.000 0.274 566 P C -2.655 174.616 177.300 -0.048 0.000 1.246 566 P CA -1.588 61.485 63.100 -0.046 0.000 0.795 566 P CB -0.304 31.380 31.700 -0.027 0.000 1.006 567 P HA 0.115 nan 4.420 nan 0.000 0.265 567 P C 0.388 177.704 177.300 0.027 0.000 1.193 567 P CA 0.239 63.288 63.100 -0.085 0.000 0.765 567 P CB 0.289 31.890 31.700 -0.164 0.000 0.823 568 R N 2.466 123.010 120.500 0.075 0.000 2.756 568 R HA -0.004 4.336 4.340 0.000 0.000 0.264 568 R C 0.623 177.012 176.300 0.149 0.000 1.026 568 R CA -0.135 56.043 56.100 0.131 0.000 1.121 568 R CB 0.318 30.743 30.300 0.207 0.000 0.999 568 R HN 0.477 nan 8.270 nan 0.000 0.449 569 E N 2.709 122.962 120.200 0.089 0.000 2.414 569 E HA -0.117 4.233 4.350 0.000 0.000 0.263 569 E C 0.845 177.402 176.600 -0.072 0.000 1.000 569 E CA 0.013 56.429 56.400 0.026 0.000 0.914 569 E CB 0.884 30.600 29.700 0.027 0.000 0.948 569 E HN 0.778 nan 8.360 nan 0.000 0.444 570 C N 4.265 123.359 119.300 -0.343 0.000 2.398 570 C HA -0.155 4.305 4.460 0.000 0.000 0.276 570 C C 2.372 177.319 174.990 -0.073 0.000 1.222 570 C CA 1.660 60.305 59.018 -0.621 0.000 1.746 570 C CB -1.302 26.017 27.740 -0.701 0.000 2.039 570 C HN 0.891 nan 8.230 nan 0.000 0.470 571 G N -0.058 108.735 108.800 -0.013 0.000 2.446 571 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 571 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 571 G C 1.320 176.264 174.900 0.074 0.000 1.168 571 G CA 1.371 46.502 45.100 0.051 0.000 0.771 571 G HN 0.618 nan 8.290 nan 0.000 0.551 572 D N -0.139 120.307 120.400 0.078 0.000 2.144 572 D HA -0.081 4.559 4.640 0.000 0.000 0.200 572 D C 1.989 178.380 176.300 0.152 0.000 0.978 572 D CA 0.448 54.504 54.000 0.094 0.000 0.833 572 D CB -0.328 40.526 40.800 0.090 0.000 0.961 572 D HN 0.292 nan 8.370 nan 0.000 0.470 573 F N 2.067 122.043 119.950 0.043 0.000 2.095 573 F HA -0.165 4.362 4.527 0.000 0.000 0.298 573 F C 2.236 178.143 175.800 0.179 0.000 1.104 573 F CA 1.578 59.651 58.000 0.122 0.000 1.232 573 F CB -0.421 38.651 39.000 0.121 0.000 0.987 573 F HN -0.063 nan 8.300 nan 0.000 0.475 574 A N -0.438 122.465 122.820 0.137 0.000 1.972 574 A HA -0.248 4.072 4.320 0.000 0.000 0.219 574 A C 2.110 179.632 177.584 -0.103 0.000 1.169 574 A CA 1.816 53.881 52.037 0.046 0.000 0.635 574 A CB -0.911 18.216 19.000 0.212 0.000 0.810 574 A HN 0.555 nan 8.150 nan 0.000 0.446 575 Q N -0.924 118.850 119.800 -0.043 0.000 2.046 575 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 575 Q C 1.743 177.694 176.000 -0.082 0.000 0.975 575 Q CA 1.363 57.132 55.803 -0.056 0.000 0.836 575 Q CB -0.278 28.453 28.738 -0.013 0.000 0.896 575 Q HN 0.506 nan 8.270 nan 0.000 0.428 576 L N -0.927 120.252 121.223 -0.072 0.000 2.217 576 L HA -0.082 4.258 4.340 0.000 0.000 0.211 576 L C 2.069 178.863 176.870 -0.128 0.000 1.107 576 L CA 0.850 55.651 54.840 -0.066 0.000 0.783 576 L CB -0.594 41.467 42.059 0.003 0.000 0.919 576 L HN 0.095 nan 8.230 nan 0.000 0.442 577 V N 0.569 120.340 119.914 -0.238 0.000 2.490 577 V HA -0.252 3.868 4.120 0.000 0.000 0.250 577 V C 2.548 178.510 176.094 -0.220 0.000 1.061 577 V CA 1.845 63.978 62.300 -0.278 0.000 1.064 577 V CB -0.553 30.996 31.823 -0.456 0.000 0.670 577 V HN 0.600 nan 8.190 nan 0.000 0.461 578 R N -0.591 119.786 120.500 -0.205 0.000 2.275 578 R HA 0.039 4.380 4.340 0.000 0.000 0.199 578 R C 1.591 177.816 176.300 -0.124 0.000 0.989 578 R CA 0.414 56.410 56.100 -0.173 0.000 1.016 578 R CB -0.185 30.013 30.300 -0.171 0.000 0.918 578 R HN 0.231 nan 8.270 nan 0.000 0.473 579 K N 0.961 121.298 120.400 -0.105 0.000 2.404 579 K HA 0.209 4.529 4.320 0.000 0.000 0.194 579 K C 0.251 176.807 176.600 -0.074 0.000 1.023 579 K CA 0.091 56.330 56.287 -0.079 0.000 1.094 579 K CB 0.493 32.958 32.500 -0.059 0.000 0.841 579 K HN 0.193 nan 8.250 nan 0.000 0.523 580 I N 4.506 125.026 120.570 -0.083 0.000 2.312 580 I HA 0.183 4.353 4.170 0.000 0.000 0.291 580 I C -1.973 174.084 176.117 -0.100 0.000 1.031 580 I CA -2.577 58.677 61.300 -0.078 0.000 1.293 580 I CB 0.479 38.440 38.000 -0.066 0.000 1.403 580 I HN -0.150 nan 8.210 nan 0.000 0.484 581 P HA 0.201 nan 4.420 nan 0.000 0.277 581 P C -0.232 176.989 177.300 -0.131 0.000 1.271 581 P CA -0.475 62.558 63.100 -0.113 0.000 0.795 581 P CB 0.590 32.226 31.700 -0.108 0.000 1.101 582 S N 0.945 116.568 115.700 -0.129 0.000 2.552 582 S HA 0.034 4.504 4.470 0.000 0.000 0.289 582 S C 1.015 175.546 174.600 -0.115 0.000 1.304 582 S CA -0.145 57.976 58.200 -0.132 0.000 1.063 582 S CB -0.563 62.596 63.200 -0.068 0.000 0.848 582 S HN 0.510 nan 8.310 nan 0.000 0.499 583 L N 0.217 121.366 121.223 -0.123 0.000 4.555 583 L HA -0.187 4.153 4.340 0.000 0.000 0.431 583 L C 1.138 177.959 176.870 -0.082 0.000 1.136 583 L CA 1.095 55.878 54.840 -0.094 0.000 0.972 583 L CB -2.609 39.395 42.059 -0.091 0.000 1.999 583 L HN 0.961 nan 8.230 nan 0.000 0.900 584 G N 0.298 109.045 108.800 -0.088 0.000 2.391 584 G HA2 0.255 4.215 3.960 0.000 0.000 0.234 584 G HA3 0.255 4.215 3.960 0.000 0.000 0.234 584 G C 0.232 175.108 174.900 -0.039 0.000 1.284 584 G CA -0.141 44.921 45.100 -0.063 0.000 0.873 584 G HN 0.231 nan 8.290 nan 0.000 0.549 585 M N 0.596 120.185 119.600 -0.018 0.000 2.518 585 M HA 0.387 4.868 4.480 0.000 0.000 0.300 585 M C -0.938 175.390 176.300 0.046 0.000 1.175 585 M CA -0.608 54.696 55.300 0.007 0.000 0.890 585 M CB 2.811 35.403 32.600 -0.013 0.000 1.710 585 M HN 0.526 nan 8.290 nan 0.000 0.453 586 C N 2.730 122.079 119.300 0.083 0.000 2.498 586 C HA 0.807 5.267 4.460 0.000 0.000 0.316 586 C C -1.627 173.502 174.990 0.231 0.000 1.209 586 C CA -0.416 58.676 59.018 0.123 0.000 1.518 586 C CB 1.104 28.898 27.740 0.090 0.000 2.147 586 C HN 0.766 nan 8.230 nan 0.000 0.483 587 F N 4.899 124.871 119.950 0.036 0.000 2.539 587 F HA 0.656 5.184 4.527 0.000 0.000 0.318 587 F C -0.485 175.366 175.800 0.085 0.000 1.135 587 F CA -1.012 57.021 58.000 0.056 0.000 0.915 587 F CB 1.049 40.079 39.000 0.050 0.000 1.176 587 F HN 0.653 nan 8.300 nan 0.000 0.440 588 C N 4.754 123.921 119.300 -0.221 0.000 2.379 588 C HA 0.588 5.049 4.460 0.000 0.000 0.323 588 C C -0.345 174.502 174.990 -0.238 0.000 1.262 588 C CA -0.689 58.244 59.018 -0.142 0.000 1.581 588 C CB 1.199 28.968 27.740 0.049 0.000 2.221 588 C HN 0.778 nan 8.230 nan 0.000 0.497 589 E N 1.117 121.207 120.200 -0.183 0.000 2.212 589 E HA 0.292 4.642 4.350 0.000 0.000 0.268 589 E C -0.777 175.607 176.600 -0.360 0.000 0.902 589 E CA -0.370 55.873 56.400 -0.262 0.000 0.779 589 E CB 1.756 31.270 29.700 -0.311 0.000 1.172 589 E HN 0.667 nan 8.360 nan 0.000 0.409 590 E N 2.934 122.651 120.200 -0.806 0.000 2.130 590 E HA 0.050 4.400 4.350 0.000 0.000 0.284 590 E C -0.664 175.588 176.600 -0.580 0.000 1.018 590 E CA -0.605 55.078 56.400 -1.197 0.000 0.817 590 E CB 0.613 29.282 29.700 -1.719 0.000 1.078 590 E HN 0.300 nan 8.360 nan 0.000 0.396 591 N N 3.835 122.275 118.700 -0.433 0.000 2.452 591 N HA -0.068 4.672 4.740 0.000 0.000 0.266 591 N C 1.116 176.482 175.510 -0.240 0.000 1.209 591 N CA 0.222 53.118 53.050 -0.257 0.000 0.929 591 N CB 0.674 39.053 38.487 -0.180 0.000 1.063 591 N HN 0.613 nan 8.380 nan 0.000 0.472 592 R N 2.973 123.364 120.500 -0.181 0.000 2.148 592 R HA -0.073 4.267 4.340 0.000 0.000 0.227 592 R C 1.359 177.594 176.300 -0.108 0.000 1.103 592 R CA 1.074 57.089 56.100 -0.143 0.000 0.983 592 R CB -0.182 30.055 30.300 -0.105 0.000 0.874 592 R HN 0.666 nan 8.270 nan 0.000 0.451 593 E N 1.636 121.779 120.200 -0.095 0.000 2.028 593 E HA -0.182 4.169 4.350 0.000 0.000 0.191 593 E C 0.615 177.174 176.600 -0.068 0.000 0.988 593 E CA 1.777 58.135 56.400 -0.070 0.000 0.799 593 E CB 0.089 29.754 29.700 -0.058 0.000 0.755 593 E HN 0.670 nan 8.360 nan 0.000 0.447 594 D N -2.347 118.004 120.400 -0.081 0.000 2.407 594 D HA 0.152 4.792 4.640 0.000 0.000 0.208 594 D C 1.216 177.467 176.300 -0.081 0.000 1.083 594 D CA 0.659 54.618 54.000 -0.068 0.000 0.844 594 D CB 0.606 41.372 40.800 -0.056 0.000 0.967 594 D HN 0.330 nan 8.370 nan 0.000 0.506 595 G N 0.882 109.605 108.800 -0.128 0.000 2.184 595 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 595 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 595 G C 0.238 175.021 174.900 -0.194 0.000 0.975 595 G CA 0.616 45.620 45.100 -0.159 0.000 0.642 595 G HN 0.726 nan 8.290 nan 0.000 0.536 596 K N -0.596 119.709 120.400 -0.159 0.000 2.087 596 K HA 0.566 4.886 4.320 0.000 0.000 0.255 596 K C -0.494 175.993 176.600 -0.187 0.000 0.988 596 K CA -1.036 55.203 56.287 -0.080 0.000 0.915 596 K CB 1.264 33.764 32.500 -0.000 0.000 1.043 596 K HN 0.108 nan 8.250 nan 0.000 0.457 597 W N 1.098 122.365 121.300 -0.056 0.000 2.438 597 W HA 0.309 4.969 4.660 0.000 0.000 0.324 597 W C -0.536 175.940 176.519 -0.071 0.000 1.119 597 W CA -0.125 57.175 57.345 -0.074 0.000 1.221 597 W CB 1.265 30.679 29.460 -0.077 0.000 1.253 597 W HN 0.476 nan 8.180 nan 0.000 0.555 598 D N 2.203 122.679 120.400 0.125 0.000 2.619 598 D HA 0.314 4.954 4.640 0.000 0.000 0.241 598 D C -0.690 175.631 176.300 0.035 0.000 1.087 598 D CA -0.714 53.318 54.000 0.053 0.000 0.851 598 D CB 2.251 43.048 40.800 -0.003 0.000 1.474 598 D HN 0.104 nan 8.370 nan 0.000 0.478 599 L N 1.474 122.717 121.223 0.034 0.000 2.455 599 L HA 0.248 4.589 4.340 0.000 0.000 0.272 599 L C -0.327 176.560 176.870 0.027 0.000 1.174 599 L CA 0.034 54.892 54.840 0.030 0.000 0.869 599 L CB 0.772 42.857 42.059 0.042 0.000 1.130 599 L HN 0.030 nan 8.230 nan 0.000 0.474 600 V N 3.325 123.264 119.914 0.042 0.000 2.925 600 V HA 0.222 4.343 4.120 0.000 0.000 0.311 600 V C 0.079 176.289 176.094 0.193 0.000 1.104 600 V CA -1.091 61.258 62.300 0.083 0.000 0.954 600 V CB 2.211 34.048 31.823 0.023 0.000 1.022 600 V HN 0.682 nan 8.190 nan 0.000 0.427 601 N N 3.877 122.672 118.700 0.157 0.000 2.301 601 N HA 0.024 4.765 4.740 0.000 0.000 0.267 601 N C -2.410 173.230 175.510 0.215 0.000 1.304 601 N CA -0.380 52.758 53.050 0.147 0.000 0.851 601 N CB 0.888 39.430 38.487 0.092 0.000 1.070 601 N HN 0.364 nan 8.380 nan 0.000 0.483 602 P HA 0.045 nan 4.420 nan 0.000 0.267 602 P C -1.742 175.486 177.300 -0.119 0.000 1.200 602 P CA -0.802 62.291 63.100 -0.012 0.000 0.772 602 P CB 0.240 31.923 31.700 -0.027 0.000 0.855 603 P HA -0.047 nan 4.420 nan 0.000 0.233 603 P C 0.071 177.290 177.300 -0.134 0.000 1.167 603 P CA 0.926 63.898 63.100 -0.212 0.000 0.770 603 P CB 0.181 31.686 31.700 -0.325 0.000 0.837 604 V N -3.428 116.405 119.914 -0.134 0.000 2.680 604 V HA 0.522 4.642 4.120 0.000 0.000 0.309 604 V C 0.106 176.164 176.094 -0.061 0.000 1.052 604 V CA -1.587 60.661 62.300 -0.087 0.000 0.908 604 V CB 1.970 33.739 31.823 -0.090 0.000 1.001 604 V HN -0.245 nan 8.190 nan 0.000 0.431 605 K N 1.544 121.918 120.400 -0.043 0.000 2.188 605 K HA 0.333 4.653 4.320 0.000 0.000 0.246 605 K C 0.608 177.188 176.600 -0.034 0.000 1.026 605 K CA 0.253 56.522 56.287 -0.030 0.000 0.871 605 K CB 0.275 32.763 32.500 -0.021 0.000 1.042 605 K HN 0.949 nan 8.250 nan 0.000 0.509 606 T N 0.049 114.587 114.554 -0.026 0.000 2.828 606 T HA 0.328 4.678 4.350 0.000 0.000 0.290 606 T C -1.067 173.616 174.700 -0.028 0.000 1.019 606 T CA -0.690 61.391 62.100 -0.031 0.000 1.031 606 T CB 0.368 69.220 68.868 -0.027 0.000 1.001 606 T HN 0.281 nan 8.240 nan 0.000 0.531 607 L N 3.197 124.399 121.223 -0.035 0.000 2.343 607 L HA 0.599 4.939 4.340 0.000 0.000 0.278 607 L C -0.687 176.170 176.870 -0.022 0.000 0.996 607 L CA 0.015 54.847 54.840 -0.013 0.000 0.831 607 L CB 1.593 43.635 42.059 -0.029 0.000 1.232 607 L HN 0.669 nan 8.230 nan 0.000 0.413 608 T N 4.443 119.001 114.554 0.007 0.000 2.809 608 T HA 0.706 5.056 4.350 0.000 0.000 0.284 608 T C -1.064 173.666 174.700 0.049 0.000 0.992 608 T CA -0.358 61.720 62.100 -0.036 0.000 0.957 608 T CB 0.745 69.598 68.868 -0.025 0.000 0.942 608 T HN 0.838 nan 8.240 nan 0.000 0.439 609 H N 0.147 119.231 119.070 0.024 0.000 2.990 609 H HA 0.802 5.358 4.556 0.000 0.000 0.343 609 H C 0.089 175.420 175.328 0.006 0.000 1.270 609 H CA -1.143 54.923 56.048 0.031 0.000 1.118 609 H CB 0.701 30.513 29.762 0.083 0.000 1.861 609 H HN 0.710 nan 8.280 nan 0.000 0.544 610 G N -0.437 108.479 108.800 0.194 0.000 2.535 610 G HA2 0.574 4.534 3.960 0.000 0.000 0.303 610 G HA3 0.574 4.534 3.960 0.000 0.000 0.303 610 G C -0.396 174.607 174.900 0.172 0.000 1.237 610 G CA -0.540 44.619 45.100 0.098 0.000 0.986 610 G HN 0.899 nan 8.290 nan 0.000 0.494 611 A N -0.653 122.202 122.820 0.059 0.000 2.246 611 A HA 0.599 4.919 4.320 0.000 0.000 0.291 611 A C 0.239 177.822 177.584 -0.001 0.000 1.103 611 A CA -0.645 51.412 52.037 0.034 0.000 0.844 611 A CB 0.580 19.571 19.000 -0.015 0.000 1.136 611 A HN 0.656 nan 8.150 nan 0.000 0.500 612 N N -0.154 118.531 118.700 -0.025 0.000 2.461 612 N HA 0.318 5.058 4.740 0.000 0.000 0.284 612 N C -0.592 174.895 175.510 -0.039 0.000 1.049 612 N CA -0.236 52.788 53.050 -0.043 0.000 0.889 612 N CB 1.436 39.892 38.487 -0.051 0.000 1.365 612 N HN 0.745 nan 8.380 nan 0.000 0.499 613 S N 1.194 116.869 115.700 -0.041 0.000 2.593 613 S HA 0.137 4.607 4.470 0.000 0.000 0.269 613 S C 0.656 175.275 174.600 0.032 0.000 1.334 613 S CA -0.714 57.472 58.200 -0.022 0.000 1.015 613 S CB 1.663 64.838 63.200 -0.041 0.000 0.912 613 S HN 0.327 nan 8.310 nan 0.000 0.541 614 V N 1.941 121.891 119.914 0.060 0.000 2.963 614 V HA 0.565 4.685 4.120 0.000 0.000 0.306 614 V C -0.729 175.491 176.094 0.210 0.000 1.077 614 V CA -0.054 62.325 62.300 0.131 0.000 1.124 614 V CB 0.746 32.644 31.823 0.123 0.000 0.987 614 V HN 0.788 nan 8.190 nan 0.000 0.487 615 F N 5.435 125.406 119.950 0.035 0.000 2.623 615 F HA 0.545 5.073 4.527 0.000 0.000 0.323 615 F C -0.806 175.052 175.800 0.096 0.000 1.158 615 F CA -0.803 57.222 58.000 0.043 0.000 1.030 615 F CB 1.568 40.588 39.000 0.033 0.000 1.280 615 F HN 0.523 nan 8.300 nan 0.000 0.474 616 N N 6.048 124.401 118.700 -0.578 0.000 2.500 616 N HA 0.027 4.767 4.740 0.000 0.000 0.291 616 N C 0.133 175.259 175.510 -0.640 0.000 1.092 616 N CA -0.519 52.206 53.050 -0.540 0.000 0.890 616 N CB 1.764 40.149 38.487 -0.170 0.000 1.466 616 N HN 0.943 nan 8.380 nan 0.000 0.507 617 W N 3.810 124.576 121.300 -0.891 0.000 2.381 617 W HA -0.075 4.585 4.660 0.000 0.000 0.301 617 W C 1.213 177.676 176.519 -0.093 0.000 1.205 617 W CA 1.124 58.233 57.345 -0.394 0.000 1.285 617 W CB 0.252 29.682 29.460 -0.050 0.000 1.133 617 W HN 0.523 nan 8.180 nan 0.000 0.521 618 R N 0.217 120.657 120.500 -0.100 0.000 2.127 618 R HA -0.200 4.141 4.340 0.000 0.000 0.238 618 R C 1.863 178.057 176.300 -0.177 0.000 1.134 618 R CA 1.737 57.747 56.100 -0.150 0.000 0.975 618 R CB -0.571 29.705 30.300 -0.040 0.000 0.865 618 R HN 0.096 nan 8.270 nan 0.000 0.447 619 N N -0.302 118.318 118.700 -0.133 0.000 2.188 619 N HA -0.182 4.558 4.740 0.000 0.000 0.184 619 N C 0.870 176.351 175.510 -0.048 0.000 1.018 619 N CA 0.960 53.966 53.050 -0.072 0.000 0.858 619 N CB -0.026 38.440 38.487 -0.035 0.000 0.989 619 N HN 0.419 nan 8.380 nan 0.000 0.426 620 W N 0.029 121.145 121.300 -0.307 0.000 3.177 620 W HA 0.392 5.052 4.660 0.000 0.000 0.309 620 W C -0.138 176.192 176.519 -0.315 0.000 1.224 620 W CA -0.091 57.102 57.345 -0.253 0.000 1.718 620 W CB 0.416 29.788 29.460 -0.146 0.000 1.078 620 W HN -0.149 nan 8.180 nan 0.000 0.618 621 I N 0.523 120.643 120.570 -0.750 0.000 3.434 621 I HA 0.426 4.596 4.170 0.000 0.000 0.317 621 I C -0.699 175.014 176.117 -0.673 0.000 1.230 621 I CA -0.506 60.482 61.300 -0.520 0.000 0.918 621 I CB 1.790 39.575 38.000 -0.357 0.000 1.337 621 I HN -0.133 nan 8.210 nan 0.000 0.482 622 S N 0.000 115.428 115.700 -0.453 0.000 2.498 622 S HA 0.000 4.470 4.470 0.000 0.000 0.327 622 S CA 0.000 58.004 58.200 -0.327 0.000 1.107 622 S CB 0.000 62.942 63.200 -0.430 0.000 0.593 622 S HN 0.000 nan 8.310 nan 0.000 0.517