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 1k0g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTLSPAVIT LLWRQDAAEF YFSRLSHLPW AMLLHSGYAD HPYSRFDIVV DATA SEQUENCE AEPICTLTTF GKETVVSESE KRTTTTDDPL QVLQQVLDRA DIRPTHNEDL DATA SEQUENCE PFQGGALGLF GYDLGRRFES LPEIAEQDIV LPDMAVGIYD WALIVDHQRH DATA SEQUENCE TVSLLSHNDV NARRAWLESQ QFSPQEDFTL TSDWQSNMTR EQYGEKFRQV DATA SEQUENCE QEYLHSGDCY QVNLAQRFHA TYSGDEWQAF LQLNQANRAP FSAFLRLEQG DATA SEQUENCE AILSLSPERF ILCDNSEIQT RPIKGXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE AENLMIVDLM RNDIGRVAVA GSVKVPELXX XXXXXXXXXL VSTITAQLPE DATA SEQUENCE QLHASDLLRA AFPGGSITGA PKVRAMEIID ELEPQRRNAW CGSIGYLSFC DATA SEQUENCE GNMDTSITIR TLTAINGQIF CSAGGGIVAD SQEEAEYQET FDKVNRILKQ DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 K N -0.720 119.655 120.400 -0.042 0.000 2.929 2 K HA -0.097 4.222 4.320 -0.001 0.000 0.841 2 K C -1.510 175.056 176.600 -0.057 0.000 2.475 2 K CA 1.088 57.344 56.287 -0.052 0.000 1.503 2 K CB -0.627 31.843 32.500 -0.049 0.000 2.737 2 K HN 0.272 nan 8.250 nan 0.000 0.174 3 T N 0.842 115.359 114.554 -0.061 0.000 2.864 3 T HA 0.554 4.903 4.350 -0.001 0.000 0.299 3 T C -0.917 173.766 174.700 -0.028 0.000 1.166 3 T CA -0.597 61.465 62.100 -0.064 0.000 1.007 3 T CB 0.627 69.421 68.868 -0.124 0.000 1.219 3 T HN 0.449 nan 8.240 nan 0.000 0.506 4 L N 2.117 123.333 121.223 -0.012 0.000 2.485 4 L HA 0.227 4.566 4.340 -0.001 0.000 0.275 4 L C 0.928 177.851 176.870 0.088 0.000 1.207 4 L CA -0.041 54.814 54.840 0.026 0.000 0.855 4 L CB 0.442 42.519 42.059 0.029 0.000 1.114 4 L HN 0.579 nan 8.230 nan 0.000 0.485 5 S N 3.635 119.372 115.700 0.062 0.000 2.568 5 S HA 0.138 4.607 4.470 -0.001 0.000 0.282 5 S C -1.959 172.641 174.600 -0.001 0.000 1.338 5 S CA -0.800 57.434 58.200 0.056 0.000 1.045 5 S CB 0.317 63.528 63.200 0.018 0.000 0.873 5 S HN 0.468 nan 8.310 nan 0.000 0.516 6 P HA 0.264 nan 4.420 nan 0.000 0.274 6 P C -0.909 176.282 177.300 -0.182 0.000 1.231 6 P CA -0.444 62.384 63.100 -0.453 0.000 0.790 6 P CB 0.650 31.830 31.700 -0.866 0.000 0.951 7 A N 2.545 125.300 122.820 -0.108 0.000 2.332 7 A HA 0.464 4.783 4.320 -0.001 0.000 0.258 7 A C -0.146 177.419 177.584 -0.032 0.000 1.087 7 A CA -0.364 51.645 52.037 -0.048 0.000 0.802 7 A CB 0.257 19.243 19.000 -0.022 0.000 1.042 7 A HN 0.402 nan 8.150 nan 0.000 0.489 8 V N 2.052 121.962 119.914 -0.007 0.000 2.680 8 V HA 0.461 4.580 4.120 -0.001 0.000 0.309 8 V C -0.397 175.714 176.094 0.028 0.000 1.052 8 V CA -0.268 62.038 62.300 0.012 0.000 0.908 8 V CB 1.696 33.528 31.823 0.015 0.000 1.001 8 V HN 0.741 nan 8.190 nan 0.000 0.431 9 I N 2.463 123.058 120.570 0.043 0.000 2.474 9 I HA 0.407 4.576 4.170 -0.001 0.000 0.294 9 I C -0.040 176.117 176.117 0.067 0.000 1.005 9 I CA -0.309 61.020 61.300 0.049 0.000 1.113 9 I CB 2.423 40.450 38.000 0.044 0.000 1.289 9 I HN 0.510 nan 8.210 nan 0.000 0.436 10 T N 6.896 121.493 114.554 0.072 0.000 2.744 10 T HA 0.541 4.890 4.350 -0.001 0.000 0.291 10 T C -0.017 174.753 174.700 0.116 0.000 0.957 10 T CA -0.326 61.832 62.100 0.097 0.000 1.002 10 T CB 0.472 69.394 68.868 0.090 0.000 0.919 10 T HN 0.245 nan 8.240 nan 0.000 0.468 11 L N 2.807 124.120 121.223 0.150 0.000 2.365 11 L HA 0.581 4.920 4.340 -0.001 0.000 0.267 11 L C -0.058 176.937 176.870 0.209 0.000 1.033 11 L CA -1.460 53.486 54.840 0.175 0.000 0.802 11 L CB 0.662 42.837 42.059 0.194 0.000 1.267 11 L HN 0.469 nan 8.230 nan 0.000 0.457 12 L N 0.020 121.357 121.223 0.190 0.000 2.490 12 L HA 0.014 4.353 4.340 -0.001 0.000 0.274 12 L C -0.045 176.935 176.870 0.183 0.000 1.201 12 L CA 0.265 55.200 54.840 0.158 0.000 0.869 12 L CB -0.171 41.929 42.059 0.068 0.000 1.123 12 L HN 0.538 nan 8.230 nan 0.000 0.484 13 W N 5.073 126.404 121.300 0.051 0.000 2.264 13 W HA 0.223 4.883 4.660 -0.001 0.000 0.331 13 W C -0.566 175.966 176.519 0.023 0.000 1.364 13 W CA -0.451 56.925 57.345 0.052 0.000 1.253 13 W CB 0.446 29.942 29.460 0.059 0.000 1.215 13 W HN 0.618 nan 8.180 nan 0.000 0.561 14 R N 4.607 124.330 120.500 -1.295 0.000 2.564 14 R HA 0.049 4.388 4.340 -0.001 0.000 0.284 14 R C 1.037 176.517 176.300 -1.366 0.000 1.031 14 R CA -0.859 54.594 56.100 -1.079 0.000 0.904 14 R CB 1.860 31.810 30.300 -0.584 0.000 1.199 14 R HN 0.425 nan 8.270 nan 0.000 0.443 15 Q N 1.291 120.604 119.800 -0.813 0.000 2.197 15 Q HA -0.174 4.165 4.340 -0.001 0.000 0.207 15 Q C 0.363 176.390 176.000 0.045 0.000 0.984 15 Q CA 1.859 57.531 55.803 -0.218 0.000 0.869 15 Q CB 0.006 28.831 28.738 0.145 0.000 0.906 15 Q HN 0.674 nan 8.270 nan 0.000 0.426 16 D N -2.010 118.392 120.400 0.003 0.000 2.525 16 D HA 0.238 4.878 4.640 -0.001 0.000 0.229 16 D C 0.991 177.415 176.300 0.207 0.000 1.202 16 D CA 0.448 54.613 54.000 0.275 0.000 0.828 16 D CB -0.095 40.840 40.800 0.226 0.000 1.008 16 D HN 0.029 nan 8.370 nan 0.000 0.493 17 A N 0.701 123.533 122.820 0.021 0.000 2.024 17 A HA 0.060 4.380 4.320 -0.001 0.000 0.220 17 A C 2.291 180.133 177.584 0.430 0.000 1.164 17 A CA 1.635 53.762 52.037 0.149 0.000 0.643 17 A CB -0.551 18.526 19.000 0.129 0.000 0.806 17 A HN 0.393 nan 8.150 nan 0.000 0.451 18 A N -0.222 122.836 122.820 0.397 0.000 1.873 18 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 18 A C 1.936 179.847 177.584 0.544 0.000 1.186 18 A CA 1.551 53.861 52.037 0.455 0.000 0.616 18 A CB -0.468 18.741 19.000 0.348 0.000 0.823 18 A HN 0.598 nan 8.150 nan 0.000 0.442 19 E N -1.360 119.180 120.200 0.566 0.000 2.106 19 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 19 E C 1.721 178.646 176.600 0.541 0.000 0.984 19 E CA 1.118 57.896 56.400 0.629 0.000 0.806 19 E CB -0.262 29.734 29.700 0.494 0.000 0.750 19 E HN 0.665 nan 8.360 nan 0.000 0.458 20 F N 0.577 120.678 119.950 0.251 0.000 2.043 20 F HA -0.309 4.217 4.527 -0.002 0.000 0.297 20 F C 1.886 177.707 175.800 0.034 0.000 1.121 20 F CA 1.690 59.725 58.000 0.058 0.000 1.199 20 F CB -0.396 38.507 39.000 -0.162 0.000 0.968 20 F HN 0.001 nan 8.300 nan 0.000 0.478 21 Y N -1.197 119.238 120.300 0.224 0.000 2.263 21 Y HA -0.162 4.387 4.550 -0.001 0.000 0.292 21 Y C 2.276 178.206 175.900 0.049 0.000 1.130 21 Y CA 1.581 59.730 58.100 0.082 0.000 1.179 21 Y CB -1.179 37.445 38.460 0.273 0.000 0.998 21 Y HN 0.196 nan 8.280 nan 0.000 0.532 22 F N -0.116 119.944 119.950 0.183 0.000 2.250 22 F HA -0.234 4.292 4.527 -0.002 0.000 0.301 22 F C 2.639 178.259 175.800 -0.300 0.000 1.077 22 F CA 1.340 59.318 58.000 -0.037 0.000 1.348 22 F CB -0.512 38.426 39.000 -0.103 0.000 1.040 22 F HN -0.029 nan 8.300 nan 0.000 0.509 23 S N 0.863 116.462 115.700 -0.169 0.000 2.378 23 S HA -0.314 4.155 4.470 -0.001 0.000 0.229 23 S C 2.245 176.650 174.600 -0.323 0.000 1.052 23 S CA 2.040 60.087 58.200 -0.255 0.000 1.084 23 S CB -0.449 62.702 63.200 -0.083 0.000 0.950 23 S HN 0.650 nan 8.310 nan 0.000 0.440 24 R N 0.485 120.832 120.500 -0.255 0.000 2.276 24 R HA 0.140 4.480 4.340 -0.001 0.000 0.203 24 R C 1.535 177.806 176.300 -0.048 0.000 1.017 24 R CA 0.927 56.943 56.100 -0.140 0.000 1.010 24 R CB -0.359 29.837 30.300 -0.174 0.000 0.900 24 R HN 0.433 nan 8.270 nan 0.000 0.469 25 L N 1.246 122.312 121.223 -0.261 0.000 2.693 25 L HA 0.195 4.534 4.340 -0.001 0.000 0.235 25 L C 1.716 178.287 176.870 -0.498 0.000 1.127 25 L CA 0.111 54.778 54.840 -0.288 0.000 0.914 25 L CB 0.428 42.285 42.059 -0.338 0.000 1.193 25 L HN 0.197 nan 8.230 nan 0.000 0.502 26 S N -0.676 114.638 115.700 -0.642 0.000 2.442 26 S HA -0.218 4.252 4.470 -0.001 0.000 0.236 26 S C 1.682 176.234 174.600 -0.079 0.000 1.007 26 S CA 1.332 59.123 58.200 -0.681 0.000 0.965 26 S CB -0.759 61.892 63.200 -0.916 0.000 0.773 26 S HN 0.752 nan 8.310 nan 0.000 0.504 27 H N 0.057 118.929 119.070 -0.331 0.000 2.548 27 H HA 0.464 5.019 4.556 -0.001 0.000 0.265 27 H C 0.281 175.481 175.328 -0.214 0.000 0.969 27 H CA -0.641 55.203 56.048 -0.340 0.000 1.155 27 H CB -0.268 28.992 29.762 -0.837 0.000 1.394 27 H HN 0.269 nan 8.280 nan 0.000 0.570 28 L N 2.664 123.670 121.223 -0.361 0.000 2.331 28 L HA 0.297 4.636 4.340 -0.001 0.000 0.278 28 L C -2.262 174.594 176.870 -0.024 0.000 1.106 28 L CA -2.346 52.342 54.840 -0.254 0.000 0.824 28 L CB 0.706 42.703 42.059 -0.104 0.000 1.142 28 L HN 0.017 nan 8.230 nan 0.000 0.443 29 P HA -0.046 nan 4.420 nan 0.000 0.268 29 P C -0.738 176.696 177.300 0.223 0.000 1.205 29 P CA 0.168 63.264 63.100 -0.007 0.000 0.771 29 P CB 0.219 31.927 31.700 0.013 0.000 0.858 30 W N -0.060 121.298 121.300 0.096 0.000 2.869 30 W HA -0.227 4.432 4.660 -0.001 0.000 0.285 30 W C 0.226 176.888 176.519 0.238 0.000 1.098 30 W CA 0.363 57.803 57.345 0.159 0.000 0.571 30 W CB -2.321 27.234 29.460 0.158 0.000 2.131 30 W HN 0.375 nan 8.180 nan 0.000 1.367 31 A N 0.976 123.999 122.820 0.339 0.000 2.409 31 A HA 0.714 5.034 4.320 -0.001 0.000 0.267 31 A C 0.148 177.994 177.584 0.437 0.000 1.127 31 A CA 0.319 52.561 52.037 0.343 0.000 0.795 31 A CB 0.247 19.323 19.000 0.128 0.000 1.061 31 A HN 0.220 nan 8.150 nan 0.000 0.502 32 M N 2.256 122.069 119.600 0.355 0.000 2.446 32 M HA 0.503 4.982 4.480 -0.001 0.000 0.294 32 M C -1.293 174.962 176.300 -0.075 0.000 1.158 32 M CA -0.648 54.706 55.300 0.090 0.000 0.899 32 M CB 2.303 34.856 32.600 -0.080 0.000 1.687 32 M HN 0.579 nan 8.290 nan 0.000 0.455 33 L N 3.863 124.883 121.223 -0.339 0.000 2.376 33 L HA 0.661 5.000 4.340 -0.001 0.000 0.275 33 L C -1.998 174.757 176.870 -0.191 0.000 0.987 33 L CA -0.268 54.326 54.840 -0.410 0.000 0.828 33 L CB 1.512 43.069 42.059 -0.837 0.000 1.249 33 L HN 0.690 nan 8.230 nan 0.000 0.409 34 L N 5.300 126.463 121.223 -0.100 0.000 2.287 34 L HA 0.507 4.846 4.340 -0.001 0.000 0.287 34 L C -0.914 175.994 176.870 0.064 0.000 1.022 34 L CA -0.559 54.283 54.840 0.004 0.000 0.814 34 L CB 1.216 43.285 42.059 0.017 0.000 1.217 34 L HN 0.698 nan 8.230 nan 0.000 0.420 35 H N 0.833 119.919 119.070 0.027 0.000 2.600 35 H HA 0.272 4.827 4.556 -0.001 0.000 0.357 35 H C 0.228 175.522 175.328 -0.056 0.000 1.106 35 H CA -0.324 55.730 56.048 0.009 0.000 1.193 35 H CB 2.037 31.853 29.762 0.089 0.000 1.594 35 H HN 0.514 nan 8.280 nan 0.000 0.526 36 S N 2.887 118.436 115.700 -0.252 0.000 2.701 36 S HA 0.114 4.583 4.470 -0.001 0.000 0.220 36 S C 1.495 176.034 174.600 -0.103 0.000 0.954 36 S CA 0.634 58.701 58.200 -0.222 0.000 0.936 36 S CB -0.125 62.894 63.200 -0.301 0.000 0.777 36 S HN 1.032 nan 8.310 nan 0.000 0.518 37 G N 1.025 109.921 108.800 0.161 0.000 2.168 37 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.257 37 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.257 37 G C 0.277 175.218 174.900 0.068 0.000 0.997 37 G CA 0.291 45.465 45.100 0.123 0.000 0.708 37 G HN 0.558 nan 8.290 nan 0.000 0.520 38 Y N -3.361 116.971 120.300 0.055 0.000 4.604 38 Y HA -0.190 4.359 4.550 -0.001 0.000 0.230 38 Y C 1.758 177.587 175.900 -0.118 0.000 1.066 38 Y CA 0.894 58.951 58.100 -0.073 0.000 1.990 38 Y CB -2.016 36.457 38.460 0.021 0.000 1.619 38 Y HN 1.533 nan 8.280 nan 0.000 0.649 39 A N 0.294 123.092 122.820 -0.036 0.000 2.346 39 A HA 0.466 4.785 4.320 -0.001 0.000 0.252 39 A C 0.252 177.731 177.584 -0.175 0.000 1.089 39 A CA 0.350 52.358 52.037 -0.048 0.000 0.797 39 A CB 0.370 19.409 19.000 0.065 0.000 1.047 39 A HN 0.256 nan 8.150 nan 0.000 0.494 40 D N -0.156 120.055 120.400 -0.315 0.000 2.464 40 D HA 0.541 5.180 4.640 -0.001 0.000 0.243 40 D C -0.887 175.042 176.300 -0.618 0.000 1.104 40 D CA 0.187 53.968 54.000 -0.365 0.000 0.883 40 D CB -0.266 40.378 40.800 -0.260 0.000 1.050 40 D HN 0.580 nan 8.370 nan 0.000 0.524 41 H N 1.229 120.105 119.070 -0.324 0.000 3.024 41 H HA 0.213 4.768 4.556 -0.002 0.000 0.324 41 H C -2.028 173.022 175.328 -0.463 0.000 1.347 41 H CA -1.185 54.563 56.048 -0.500 0.000 1.182 41 H CB 1.834 30.957 29.762 -1.064 0.000 1.889 41 H HN 0.048 nan 8.280 nan 0.000 0.528 42 P HA -0.146 nan 4.420 nan 0.000 0.218 42 P C 0.454 177.740 177.300 -0.022 0.000 1.149 42 P CA 1.282 64.336 63.100 -0.076 0.000 0.817 42 P CB -0.031 31.700 31.700 0.051 0.000 0.785 43 Y N -1.562 118.806 120.300 0.113 0.000 2.470 43 Y HA 0.417 4.966 4.550 -0.002 0.000 0.284 43 Y C 0.688 176.606 175.900 0.031 0.000 1.188 43 Y CA -0.173 58.012 58.100 0.141 0.000 1.269 43 Y CB -0.957 37.640 38.460 0.227 0.000 1.094 43 Y HN -0.087 nan 8.280 nan 0.000 0.518 44 S N -0.797 114.762 115.700 -0.235 0.000 2.835 44 S HA 0.278 4.747 4.470 -0.001 0.000 0.248 44 S C 1.137 175.592 174.600 -0.242 0.000 1.070 44 S CA -0.775 57.285 58.200 -0.233 0.000 1.090 44 S CB 0.106 63.172 63.200 -0.223 0.000 0.978 44 S HN 0.492 nan 8.310 nan 0.000 0.510 45 R N 0.410 120.773 120.500 -0.229 0.000 2.090 45 R HA 0.249 4.588 4.340 -0.001 0.000 0.228 45 R C -0.668 175.377 176.300 -0.425 0.000 1.110 45 R CA 1.084 56.931 56.100 -0.421 0.000 0.973 45 R CB 0.126 29.996 30.300 -0.716 0.000 0.869 45 R HN 0.460 nan 8.270 nan 0.000 0.440 46 F N 0.243 120.220 119.950 0.044 0.000 2.556 46 F HA 0.384 4.910 4.527 -0.001 0.000 0.327 46 F C -0.434 175.353 175.800 -0.021 0.000 1.059 46 F CA -1.215 56.828 58.000 0.071 0.000 0.953 46 F CB 1.482 40.512 39.000 0.050 0.000 1.227 46 F HN -0.152 nan 8.300 nan 0.000 0.478 47 D N 1.908 122.439 120.400 0.217 0.000 2.481 47 D HA 0.646 5.286 4.640 -0.001 0.000 0.244 47 D C -0.791 175.548 176.300 0.065 0.000 1.057 47 D CA -0.099 53.910 54.000 0.014 0.000 0.848 47 D CB 2.797 43.521 40.800 -0.127 0.000 1.388 47 D HN 0.299 nan 8.370 nan 0.000 0.475 48 I N 0.778 121.343 120.570 -0.009 0.000 2.569 48 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 48 I C -0.822 175.232 176.117 -0.106 0.000 1.088 48 I CA -0.935 60.311 61.300 -0.090 0.000 1.047 48 I CB 2.557 40.403 38.000 -0.256 0.000 1.237 48 I HN -0.063 nan 8.210 nan 0.000 0.421 49 V N 6.357 126.220 119.914 -0.084 0.000 2.588 49 V HA 0.720 4.839 4.120 -0.001 0.000 0.304 49 V C -0.444 175.474 176.094 -0.294 0.000 1.042 49 V CA -0.603 61.679 62.300 -0.030 0.000 0.877 49 V CB 2.294 34.248 31.823 0.219 0.000 0.996 49 V HN 0.545 nan 8.190 nan 0.000 0.425 50 V N 1.506 121.180 119.914 -0.401 0.000 3.114 50 V HA 1.120 5.239 4.120 -0.001 0.000 0.308 50 V C -0.489 175.432 176.094 -0.289 0.000 1.168 50 V CA -0.478 61.304 62.300 -0.864 0.000 1.015 50 V CB 1.625 32.543 31.823 -1.508 0.000 1.050 50 V HN 1.630 nan 8.190 nan 0.000 0.433 51 A N 0.414 123.241 122.820 0.011 0.000 2.544 51 A HA 0.767 5.086 4.320 -0.001 0.000 0.291 51 A C -0.228 177.787 177.584 0.719 0.000 1.055 51 A CA 0.086 52.439 52.037 0.525 0.000 0.651 51 A CB 0.885 20.252 19.000 0.611 0.000 1.296 51 A HN 1.573 nan 8.150 nan 0.000 0.431 52 E N -0.265 120.241 120.200 0.510 0.000 2.240 52 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 52 E C -2.200 174.514 176.600 0.190 0.000 1.385 52 E CA 0.691 57.255 56.400 0.273 0.000 0.686 52 E CB -1.086 28.620 29.700 0.010 0.000 1.125 52 E HN 0.505 nan 8.360 nan 0.000 0.359 53 P HA -0.027 nan 4.420 nan 0.000 0.269 53 P C 0.809 177.926 177.300 -0.304 0.000 1.215 53 P CA 0.221 63.000 63.100 -0.534 0.000 0.780 53 P CB 0.464 31.644 31.700 -0.867 0.000 0.898 54 I N -0.746 119.668 120.570 -0.262 0.000 3.419 54 I HA 0.228 4.397 4.170 -0.001 0.000 0.286 54 I C 0.890 176.887 176.117 -0.200 0.000 1.268 54 I CA 0.283 61.487 61.300 -0.160 0.000 1.414 54 I CB -0.255 37.700 38.000 -0.074 0.000 1.074 54 I HN 0.183 nan 8.210 nan 0.000 0.457 55 C N 1.235 120.359 119.300 -0.293 0.000 2.891 55 C HA 0.741 5.200 4.460 -0.001 0.000 0.342 55 C C -0.135 174.594 174.990 -0.436 0.000 1.126 55 C CA 0.115 58.961 59.018 -0.287 0.000 1.322 55 C CB 0.883 28.517 27.740 -0.178 0.000 1.763 55 C HN 0.551 nan 8.230 nan 0.000 0.491 56 T N 3.132 117.395 114.554 -0.485 0.000 2.887 56 T HA 0.833 5.182 4.350 -0.001 0.000 0.288 56 T C -1.198 173.320 174.700 -0.303 0.000 1.021 56 T CA -0.660 61.049 62.100 -0.651 0.000 1.000 56 T CB 1.471 69.542 68.868 -1.329 0.000 1.034 56 T HN 0.532 nan 8.240 nan 0.000 0.467 57 L N 1.934 123.048 121.223 -0.181 0.000 2.356 57 L HA 0.648 4.987 4.340 -0.001 0.000 0.277 57 L C -0.016 176.899 176.870 0.074 0.000 0.996 57 L CA -0.495 54.324 54.840 -0.034 0.000 0.822 57 L CB 2.296 44.343 42.059 -0.019 0.000 1.256 57 L HN 0.875 nan 8.230 nan 0.000 0.413 58 T N 0.886 115.493 114.554 0.089 0.000 2.864 58 T HA 0.520 4.869 4.350 -0.001 0.000 0.299 58 T C -0.265 174.454 174.700 0.031 0.000 1.011 58 T CA -0.542 61.614 62.100 0.093 0.000 0.975 58 T CB 1.241 70.234 68.868 0.207 0.000 0.962 58 T HN 0.448 nan 8.240 nan 0.000 0.448 59 T N 3.610 118.114 114.554 -0.084 0.000 2.794 59 T HA 0.634 4.983 4.350 -0.001 0.000 0.280 59 T C -0.909 173.676 174.700 -0.193 0.000 0.987 59 T CA -0.383 61.678 62.100 -0.065 0.000 0.993 59 T CB 0.373 69.206 68.868 -0.058 0.000 0.939 59 T HN 0.375 nan 8.240 nan 0.000 0.449 60 F N 2.082 122.039 119.950 0.012 0.000 2.553 60 F HA 0.522 5.049 4.527 -0.002 0.000 0.335 60 F C 1.218 177.016 175.800 -0.003 0.000 1.148 60 F CA -0.213 57.791 58.000 0.007 0.000 0.963 60 F CB 1.345 40.351 39.000 0.010 0.000 1.217 60 F HN 0.861 nan 8.300 nan 0.000 0.441 61 G N 3.350 112.232 108.800 0.138 0.000 2.692 61 G HA2 -0.464 3.495 3.960 -0.001 0.000 0.339 61 G HA3 -0.464 3.495 3.960 -0.001 0.000 0.339 61 G C 1.201 176.121 174.900 0.034 0.000 1.226 61 G CA 1.083 46.223 45.100 0.067 0.000 0.979 61 G HN 0.566 nan 8.290 nan 0.000 0.549 62 K N 1.616 122.040 120.400 0.040 0.000 2.418 62 K HA 0.286 4.605 4.320 -0.001 0.000 0.195 62 K C 0.914 177.533 176.600 0.033 0.000 1.035 62 K CA 0.842 57.142 56.287 0.023 0.000 1.003 62 K CB 0.163 32.676 32.500 0.021 0.000 0.793 62 K HN 0.555 nan 8.250 nan 0.000 0.494 63 E N -0.550 119.685 120.200 0.059 0.000 2.212 63 E HA 0.259 4.608 4.350 -0.001 0.000 0.268 63 E C -1.177 175.470 176.600 0.079 0.000 0.902 63 E CA -0.554 55.885 56.400 0.064 0.000 0.779 63 E CB 2.154 31.895 29.700 0.069 0.000 1.172 63 E HN -0.136 nan 8.360 nan 0.000 0.409 64 T N 1.627 116.217 114.554 0.060 0.000 2.809 64 T HA 0.301 4.650 4.350 -0.001 0.000 0.284 64 T C -0.633 174.101 174.700 0.056 0.000 0.992 64 T CA -0.564 61.570 62.100 0.057 0.000 0.957 64 T CB 1.036 69.927 68.868 0.039 0.000 0.942 64 T HN 0.095 nan 8.240 nan 0.000 0.439 65 V N 4.457 124.414 119.914 0.072 0.000 2.350 65 V HA 0.338 4.457 4.120 -0.001 0.000 0.276 65 V C 0.088 176.199 176.094 0.028 0.000 1.028 65 V CA -0.691 61.643 62.300 0.057 0.000 0.860 65 V CB 1.358 33.233 31.823 0.086 0.000 0.990 65 V HN 0.706 nan 8.190 nan 0.000 0.453 66 V N 4.400 124.317 119.914 0.004 0.000 2.383 66 V HA 0.464 4.583 4.120 -0.001 0.000 0.275 66 V C 0.342 176.412 176.094 -0.041 0.000 1.036 66 V CA -0.041 62.242 62.300 -0.029 0.000 0.889 66 V CB 1.490 33.297 31.823 -0.027 0.000 0.985 66 V HN 0.845 nan 8.190 nan 0.000 0.459 67 S N 4.266 119.918 115.700 -0.081 0.000 2.552 67 S HA 0.521 4.990 4.470 -0.001 0.000 0.314 67 S C -0.728 173.794 174.600 -0.131 0.000 1.099 67 S CA -0.582 57.565 58.200 -0.089 0.000 1.070 67 S CB 1.054 64.202 63.200 -0.086 0.000 0.998 67 S HN 0.879 nan 8.310 nan 0.000 0.474 68 E N 3.882 124.024 120.200 -0.096 0.000 2.267 68 E HA 0.395 4.744 4.350 -0.001 0.000 0.248 68 E C 0.807 177.364 176.600 -0.071 0.000 0.899 68 E CA -0.314 56.029 56.400 -0.095 0.000 0.764 68 E CB 1.036 30.690 29.700 -0.076 0.000 1.227 68 E HN 0.717 nan 8.360 nan 0.000 0.421 69 S N 3.387 119.043 115.700 -0.073 0.000 2.733 69 S HA -0.375 4.095 4.470 -0.001 0.000 0.417 69 S C 1.151 175.730 174.600 -0.035 0.000 1.280 69 S CA 2.600 60.769 58.200 -0.052 0.000 1.932 69 S CB -0.426 62.746 63.200 -0.046 0.000 1.640 69 S HN 0.755 nan 8.310 nan 0.000 0.483 70 E N 1.850 122.030 120.200 -0.033 0.000 2.516 70 E HA 0.151 4.500 4.350 -0.001 0.000 0.199 70 E C 0.537 177.123 176.600 -0.023 0.000 1.069 70 E CA 0.648 57.033 56.400 -0.025 0.000 0.876 70 E CB -0.092 29.593 29.700 -0.025 0.000 0.843 70 E HN 0.696 nan 8.360 nan 0.000 0.530 71 K N -0.714 119.671 120.400 -0.026 0.000 2.600 71 K HA 0.265 4.584 4.320 -0.001 0.000 0.262 71 K C -1.283 175.304 176.600 -0.022 0.000 0.935 71 K CA -0.762 55.512 56.287 -0.021 0.000 0.866 71 K CB 1.120 33.608 32.500 -0.021 0.000 1.354 71 K HN -0.057 nan 8.250 nan 0.000 0.419 72 R N 2.682 123.175 120.500 -0.012 0.000 3.135 72 R HA 0.113 4.452 4.340 -0.001 0.000 0.343 72 R C -0.396 175.904 176.300 0.001 0.000 1.227 72 R CA -0.075 56.022 56.100 -0.006 0.000 1.227 72 R CB 0.454 30.756 30.300 0.004 0.000 1.436 72 R HN 0.820 nan 8.270 nan 0.000 0.595 73 T N -1.026 113.526 114.554 -0.003 0.000 2.937 73 T HA 0.069 4.418 4.350 -0.001 0.000 0.316 73 T C 0.185 174.892 174.700 0.013 0.000 1.079 73 T CA 0.201 62.303 62.100 0.004 0.000 1.131 73 T CB 1.237 70.104 68.868 -0.001 0.000 1.000 73 T HN 0.127 nan 8.240 nan 0.000 0.549 74 T N 2.906 117.470 114.554 0.016 0.000 2.855 74 T HA 0.650 4.999 4.350 -0.001 0.000 0.281 74 T C -0.207 174.506 174.700 0.022 0.000 1.007 74 T CA -0.640 61.475 62.100 0.025 0.000 1.009 74 T CB 1.671 70.556 68.868 0.028 0.000 0.983 74 T HN 0.981 nan 8.240 nan 0.000 0.455 75 T N -0.098 114.472 114.554 0.027 0.000 2.889 75 T HA 0.487 4.836 4.350 -0.001 0.000 0.315 75 T C 0.587 175.304 174.700 0.028 0.000 1.291 75 T CA -0.461 61.654 62.100 0.024 0.000 1.028 75 T CB 1.429 70.309 68.868 0.021 0.000 1.235 75 T HN 0.624 nan 8.240 nan 0.000 0.491 76 T N -0.099 114.470 114.554 0.025 0.000 3.092 76 T HA 0.302 4.651 4.350 -0.001 0.000 0.258 76 T C 0.198 174.915 174.700 0.027 0.000 1.031 76 T CA -0.376 61.739 62.100 0.025 0.000 0.925 76 T CB -0.168 68.712 68.868 0.021 0.000 1.036 76 T HN 0.525 nan 8.240 nan 0.000 0.544 77 D N 3.028 123.446 120.400 0.030 0.000 2.362 77 D HA 0.059 4.698 4.640 -0.001 0.000 0.238 77 D C 0.261 176.591 176.300 0.051 0.000 1.212 77 D CA -0.039 53.983 54.000 0.038 0.000 0.902 77 D CB 0.307 41.129 40.800 0.036 0.000 1.180 77 D HN 0.296 nan 8.370 nan 0.000 0.445 78 D N 1.153 121.597 120.400 0.073 0.000 2.502 78 D HA -0.056 4.583 4.640 -0.001 0.000 0.249 78 D C -1.571 174.802 176.300 0.121 0.000 1.188 78 D CA -1.068 53.007 54.000 0.125 0.000 0.890 78 D CB 1.137 42.031 40.800 0.156 0.000 1.140 78 D HN 0.023 nan 8.370 nan 0.000 0.505 79 P HA -0.131 nan 4.420 nan 0.000 0.218 79 P C 1.801 179.180 177.300 0.132 0.000 1.149 79 P CA 0.747 63.911 63.100 0.107 0.000 0.817 79 P CB 0.327 32.074 31.700 0.079 0.000 0.785 80 L N -0.587 120.739 121.223 0.171 0.000 2.313 80 L HA -0.049 4.290 4.340 -0.001 0.000 0.214 80 L C 2.992 179.887 176.870 0.042 0.000 1.119 80 L CA 0.926 55.817 54.840 0.084 0.000 0.809 80 L CB -0.712 41.332 42.059 -0.025 0.000 0.933 80 L HN 0.042 nan 8.230 nan 0.000 0.449 81 Q N 0.215 120.049 119.800 0.055 0.000 2.083 81 Q HA -0.139 4.200 4.340 -0.001 0.000 0.198 81 Q C 2.201 178.216 176.000 0.024 0.000 0.969 81 Q CA 1.398 57.220 55.803 0.032 0.000 0.838 81 Q CB 0.168 28.931 28.738 0.041 0.000 0.900 81 Q HN 0.324 nan 8.270 nan 0.000 0.436 82 V N 1.722 121.659 119.914 0.038 0.000 2.332 82 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 82 V C 2.454 178.559 176.094 0.020 0.000 1.055 82 V CA 1.667 63.983 62.300 0.027 0.000 1.038 82 V CB -0.743 31.101 31.823 0.034 0.000 0.651 82 V HN 0.403 nan 8.190 nan 0.000 0.450 83 L N 0.148 121.393 121.223 0.036 0.000 2.017 83 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 83 L C 2.454 179.326 176.870 0.004 0.000 1.073 83 L CA 2.327 57.190 54.840 0.038 0.000 0.745 83 L CB -0.938 41.178 42.059 0.095 0.000 0.894 83 L HN 0.359 nan 8.230 nan 0.000 0.432 84 Q N -0.537 119.251 119.800 -0.020 0.000 2.181 84 Q HA -0.239 4.100 4.340 -0.001 0.000 0.205 84 Q C 2.215 178.163 176.000 -0.086 0.000 0.980 84 Q CA 1.964 57.712 55.803 -0.091 0.000 0.862 84 Q CB -0.168 28.500 28.738 -0.117 0.000 0.905 84 Q HN 0.702 nan 8.270 nan 0.000 0.429 85 Q N -1.260 118.517 119.800 -0.039 0.000 2.049 85 Q HA -0.081 4.258 4.340 -0.001 0.000 0.198 85 Q C 2.119 178.110 176.000 -0.016 0.000 0.971 85 Q CA 1.566 57.353 55.803 -0.027 0.000 0.833 85 Q CB -0.032 28.701 28.738 -0.010 0.000 0.896 85 Q HN 0.236 nan 8.270 nan 0.000 0.434 86 V N 1.438 121.348 119.914 -0.006 0.000 2.252 86 V HA -0.318 3.801 4.120 -0.001 0.000 0.249 86 V C 2.238 178.355 176.094 0.038 0.000 1.056 86 V CA 1.841 64.144 62.300 0.004 0.000 1.022 86 V CB -0.698 31.122 31.823 -0.005 0.000 0.641 86 V HN 0.365 nan 8.190 nan 0.000 0.445 87 L N -0.222 121.032 121.223 0.052 0.000 2.042 87 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 87 L C 2.413 179.357 176.870 0.123 0.000 1.076 87 L CA 1.781 56.712 54.840 0.152 0.000 0.749 87 L CB -0.837 41.267 42.059 0.076 0.000 0.893 87 L HN 0.362 nan 8.230 nan 0.000 0.432 88 D N 0.209 120.614 120.400 0.008 0.000 2.144 88 D HA -0.143 4.497 4.640 -0.001 0.000 0.199 88 D C 2.214 178.498 176.300 -0.027 0.000 0.984 88 D CA 1.149 55.135 54.000 -0.023 0.000 0.834 88 D CB -0.116 40.653 40.800 -0.052 0.000 0.955 88 D HN 0.381 nan 8.370 nan 0.000 0.465 89 R N 0.761 121.249 120.500 -0.020 0.000 2.307 89 R HA 0.224 4.563 4.340 -0.001 0.000 0.199 89 R C 1.949 178.210 176.300 -0.064 0.000 1.000 89 R CA 0.728 56.805 56.100 -0.038 0.000 1.023 89 R CB -0.139 30.143 30.300 -0.029 0.000 0.908 89 R HN 0.010 nan 8.270 nan 0.000 0.473 90 A N 1.448 124.226 122.820 -0.071 0.000 2.119 90 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 90 A C 0.339 177.754 177.584 -0.281 0.000 1.153 90 A CA 0.404 52.340 52.037 -0.167 0.000 0.692 90 A CB -0.210 18.682 19.000 -0.179 0.000 0.799 90 A HN 0.386 nan 8.150 nan 0.000 0.458 91 D N -0.507 119.759 120.400 -0.223 0.000 2.890 91 D HA -0.147 4.492 4.640 -0.001 0.000 0.226 91 D C -0.866 175.219 176.300 -0.357 0.000 1.207 91 D CA 0.907 54.774 54.000 -0.221 0.000 0.764 91 D CB -0.730 39.981 40.800 -0.148 0.000 0.948 91 D HN 0.492 nan 8.370 nan 0.000 0.404 92 I N 1.550 121.798 120.570 -0.537 0.000 2.468 92 I HA 0.282 4.451 4.170 -0.001 0.000 0.285 92 I C 0.430 176.276 176.117 -0.452 0.000 1.039 92 I CA -0.534 60.316 61.300 -0.750 0.000 1.074 92 I CB 1.892 38.997 38.000 -1.492 0.000 1.228 92 I HN -0.086 nan 8.210 nan 0.000 0.436 93 R N 6.266 126.615 120.500 -0.251 0.000 2.638 93 R HA 0.279 4.618 4.340 -0.001 0.000 0.261 93 R C -2.679 173.583 176.300 -0.064 0.000 1.515 93 R CA -1.261 54.779 56.100 -0.099 0.000 1.623 93 R CB 1.171 31.426 30.300 -0.075 0.000 1.347 93 R HN 0.294 nan 8.270 nan 0.000 0.705 94 P HA 0.045 nan 4.420 nan 0.000 0.274 94 P C -0.220 177.063 177.300 -0.028 0.000 1.256 94 P CA -0.161 62.955 63.100 0.026 0.000 0.795 94 P CB 0.738 32.527 31.700 0.148 0.000 1.038 95 T N -1.856 112.676 114.554 -0.038 0.000 2.918 95 T HA 0.134 4.484 4.350 -0.001 0.000 0.302 95 T C 0.396 175.078 174.700 -0.031 0.000 1.045 95 T CA -0.310 61.733 62.100 -0.095 0.000 1.114 95 T CB -0.650 68.191 68.868 -0.046 0.000 0.965 95 T HN 0.318 nan 8.240 nan 0.000 0.540 96 H N 1.856 120.951 119.070 0.042 0.000 3.115 96 H HA 0.142 4.697 4.556 -0.001 0.000 0.324 96 H C 0.649 176.000 175.328 0.038 0.000 1.007 96 H CA 0.265 56.339 56.048 0.044 0.000 1.385 96 H CB 0.260 30.050 29.762 0.047 0.000 1.351 96 H HN 0.556 nan 8.280 nan 0.000 0.592 97 N N 2.078 120.873 118.700 0.158 0.000 2.558 97 N HA -0.010 4.729 4.740 -0.001 0.000 0.285 97 N C 0.292 175.855 175.510 0.088 0.000 1.112 97 N CA -0.617 52.492 53.050 0.098 0.000 0.857 97 N CB 1.011 39.534 38.487 0.060 0.000 1.376 97 N HN 0.767 nan 8.380 nan 0.000 0.526 98 E N 1.383 121.646 120.200 0.104 0.000 2.333 98 E HA -0.092 4.257 4.350 -0.001 0.000 0.198 98 E C -0.034 176.673 176.600 0.177 0.000 1.007 98 E CA 1.409 57.886 56.400 0.128 0.000 0.845 98 E CB 0.163 29.940 29.700 0.129 0.000 0.766 98 E HN 0.368 nan 8.360 nan 0.000 0.507 99 D N 0.207 120.694 120.400 0.144 0.000 2.350 99 D HA 0.112 4.751 4.640 -0.001 0.000 0.213 99 D C 0.023 176.385 176.300 0.104 0.000 1.031 99 D CA 0.372 54.498 54.000 0.211 0.000 0.861 99 D CB 0.406 41.296 40.800 0.150 0.000 0.926 99 D HN 0.253 nan 8.370 nan 0.000 0.520 100 L N 2.184 123.396 121.223 -0.017 0.000 2.457 100 L HA 0.230 4.570 4.340 -0.001 0.000 0.252 100 L C -1.629 175.127 176.870 -0.190 0.000 1.132 100 L CA -1.269 53.503 54.840 -0.113 0.000 0.938 100 L CB 2.266 44.297 42.059 -0.046 0.000 1.246 100 L HN -0.249 nan 8.230 nan 0.000 0.476 101 P HA -0.166 nan 4.420 nan 0.000 0.219 101 P C 0.233 177.436 177.300 -0.161 0.000 1.150 101 P CA 1.029 63.962 63.100 -0.279 0.000 0.814 101 P CB 0.270 31.631 31.700 -0.566 0.000 0.787 102 F N 1.013 120.680 119.950 -0.472 0.000 2.427 102 F HA 0.382 4.908 4.527 -0.001 0.000 0.348 102 F C 0.342 176.014 175.800 -0.213 0.000 1.125 102 F CA -0.813 56.907 58.000 -0.467 0.000 0.989 102 F CB 1.399 39.885 39.000 -0.857 0.000 1.165 102 F HN -0.326 nan 8.300 nan 0.000 0.442 103 Q N 5.413 124.883 119.800 -0.550 0.000 2.465 103 Q HA 0.423 4.762 4.340 -0.001 0.000 0.361 103 Q C 0.315 176.126 176.000 -0.316 0.000 0.957 103 Q CA -0.165 55.460 55.803 -0.297 0.000 1.065 103 Q CB 0.747 29.489 28.738 0.007 0.000 1.274 103 Q HN 1.073 nan 8.270 nan 0.000 0.421 104 G N -0.696 107.445 108.800 -1.099 0.000 2.758 104 G HA2 0.098 4.057 3.960 -0.001 0.000 0.686 104 G HA3 0.098 4.057 3.960 -0.001 0.000 0.686 104 G C 0.004 174.140 174.900 -1.273 0.000 1.389 104 G CA -0.542 44.133 45.100 -0.708 0.000 0.845 104 G HN 0.781 nan 8.290 nan 0.000 0.572 105 G N -0.987 107.194 108.800 -1.031 0.000 2.250 105 G HA2 0.605 4.564 3.960 -0.001 0.000 0.252 105 G HA3 0.605 4.564 3.960 -0.001 0.000 0.252 105 G C 0.114 174.944 174.900 -0.118 0.000 1.325 105 G CA 0.947 45.294 45.100 -1.255 0.000 1.091 105 G HN 2.681 nan 8.290 nan 0.000 0.476 106 A N -0.474 122.381 122.820 0.059 0.000 2.310 106 A HA 0.862 5.182 4.320 -0.001 0.000 0.299 106 A C -0.328 177.437 177.584 0.302 0.000 1.147 106 A CA 0.039 52.188 52.037 0.186 0.000 0.818 106 A CB 1.089 20.170 19.000 0.133 0.000 1.096 106 A HN 1.864 nan 8.150 nan 0.000 0.495 107 L N 1.849 123.226 121.223 0.257 0.000 2.513 107 L HA 0.719 5.059 4.340 -0.001 0.000 0.261 107 L C 0.033 176.967 176.870 0.107 0.000 0.945 107 L CA 0.578 55.481 54.840 0.104 0.000 0.848 107 L CB 2.088 44.014 42.059 -0.221 0.000 1.334 107 L HN 1.350 nan 8.230 nan 0.000 0.407 108 G N 2.719 111.506 108.800 -0.022 0.000 2.398 108 G HA2 0.222 4.181 3.960 -0.001 0.000 0.251 108 G HA3 0.222 4.181 3.960 -0.001 0.000 0.251 108 G C -2.451 172.266 174.900 -0.305 0.000 1.277 108 G CA -0.527 44.507 45.100 -0.111 0.000 0.927 108 G HN 0.619 nan 8.290 nan 0.000 0.477 109 L N 0.619 121.604 121.223 -0.397 0.000 2.282 109 L HA 0.845 5.184 4.340 -0.001 0.000 0.288 109 L C -1.270 175.212 176.870 -0.646 0.000 1.033 109 L CA -0.934 53.678 54.840 -0.379 0.000 0.807 109 L CB 0.680 42.613 42.059 -0.210 0.000 1.209 109 L HN 0.343 nan 8.230 nan 0.000 0.423 110 F N 4.556 124.501 119.950 -0.008 0.000 2.311 110 F HA 0.572 5.098 4.527 -0.002 0.000 0.371 110 F C 1.101 176.968 175.800 0.111 0.000 1.083 110 F CA -0.647 57.311 58.000 -0.071 0.000 1.113 110 F CB 0.864 39.696 39.000 -0.280 0.000 1.349 110 F HN 0.625 nan 8.300 nan 0.000 0.470 111 G N 0.910 109.817 108.800 0.179 0.000 2.569 111 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.249 111 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.249 111 G C 0.522 175.655 174.900 0.387 0.000 1.216 111 G CA -0.265 44.964 45.100 0.215 0.000 0.845 111 G HN 0.747 nan 8.290 nan 0.000 0.568 112 Y N 0.155 120.563 120.300 0.180 0.000 2.151 112 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 112 Y C 2.138 178.121 175.900 0.139 0.000 1.166 112 Y CA 2.416 60.558 58.100 0.071 0.000 1.163 112 Y CB 0.286 38.731 38.460 -0.026 0.000 0.974 112 Y HN 0.471 nan 8.280 nan 0.000 0.511 113 D N 0.146 120.683 120.400 0.228 0.000 2.371 113 D HA -0.102 4.538 4.640 -0.001 0.000 0.221 113 D C 1.930 178.232 176.300 0.004 0.000 0.986 113 D CA 0.485 54.544 54.000 0.097 0.000 0.899 113 D CB -0.053 40.824 40.800 0.129 0.000 0.902 113 D HN 0.393 nan 8.370 nan 0.000 0.530 114 L N 0.767 122.030 121.223 0.067 0.000 2.265 114 L HA -0.001 4.338 4.340 -0.001 0.000 0.215 114 L C 2.167 178.894 176.870 -0.239 0.000 1.117 114 L CA 1.207 55.997 54.840 -0.083 0.000 0.782 114 L CB -0.502 41.520 42.059 -0.061 0.000 0.914 114 L HN -0.015 nan 8.230 nan 0.000 0.441 115 G N -0.948 107.868 108.800 0.025 0.000 2.470 115 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.220 115 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.220 115 G C 1.625 176.396 174.900 -0.215 0.000 1.121 115 G CA 0.405 45.510 45.100 0.010 0.000 0.766 115 G HN 0.407 nan 8.290 nan 0.000 0.553 116 R N -0.254 120.116 120.500 -0.216 0.000 2.328 116 R HA 0.110 4.449 4.340 -0.001 0.000 0.207 116 R C 2.008 178.170 176.300 -0.229 0.000 1.056 116 R CA 0.182 56.188 56.100 -0.158 0.000 1.016 116 R CB 0.016 30.265 30.300 -0.086 0.000 0.872 116 R HN 0.059 nan 8.270 nan 0.000 0.471 117 R N -0.488 119.722 120.500 -0.482 0.000 2.276 117 R HA 0.056 4.395 4.340 -0.001 0.000 0.196 117 R C 0.566 176.648 176.300 -0.365 0.000 0.961 117 R CA 0.753 56.571 56.100 -0.471 0.000 1.024 117 R CB 0.223 30.154 30.300 -0.615 0.000 0.940 117 R HN 0.228 nan 8.270 nan 0.000 0.480 118 F N -0.238 119.723 119.950 0.019 0.000 2.724 118 F HA 0.337 4.863 4.527 -0.002 0.000 0.306 118 F C 0.305 176.109 175.800 0.007 0.000 1.100 118 F CA -0.487 57.522 58.000 0.016 0.000 1.255 118 F CB 0.520 39.538 39.000 0.031 0.000 1.072 118 F HN -0.302 nan 8.300 nan 0.000 0.589 119 E N 0.015 120.281 120.200 0.109 0.000 2.290 119 E HA 0.233 4.582 4.350 -0.001 0.000 0.274 119 E C -0.959 175.647 176.600 0.011 0.000 0.889 119 E CA -0.371 56.063 56.400 0.057 0.000 0.760 119 E CB 2.286 32.011 29.700 0.042 0.000 1.206 119 E HN -0.185 nan 8.360 nan 0.000 0.419 120 S N 3.406 119.113 115.700 0.012 0.000 2.439 120 S HA 0.536 5.005 4.470 -0.001 0.000 0.282 120 S C -0.397 174.202 174.600 -0.002 0.000 1.170 120 S CA -0.387 57.814 58.200 0.001 0.000 1.054 120 S CB -0.155 63.047 63.200 0.005 0.000 0.956 120 S HN 0.322 nan 8.310 nan 0.000 0.490 121 L N 5.731 126.951 121.223 -0.005 0.000 2.341 121 L HA 0.576 4.915 4.340 -0.001 0.000 0.267 121 L C -1.952 174.919 176.870 0.002 0.000 1.009 121 L CA -2.374 52.465 54.840 -0.002 0.000 0.819 121 L CB 1.648 43.708 42.059 0.001 0.000 1.323 121 L HN 0.465 nan 8.230 nan 0.000 0.425 122 P HA 0.047 nan 4.420 nan 0.000 0.271 122 P C -1.160 176.147 177.300 0.012 0.000 1.238 122 P CA -0.188 62.916 63.100 0.006 0.000 0.794 122 P CB 0.339 32.042 31.700 0.005 0.000 0.959 123 E N 0.399 120.607 120.200 0.014 0.000 3.303 123 E HA 0.239 4.588 4.350 -0.001 0.000 0.215 123 E C 0.253 176.865 176.600 0.019 0.000 1.181 123 E CA -0.035 56.376 56.400 0.019 0.000 0.998 123 E CB 0.089 29.799 29.700 0.017 0.000 1.312 123 E HN 0.314 nan 8.360 nan 0.000 0.412 124 I N 0.476 121.059 120.570 0.021 0.000 2.628 124 I HA 0.069 4.238 4.170 -0.001 0.000 0.255 124 I C 1.367 177.495 176.117 0.018 0.000 1.119 124 I CA 0.128 61.439 61.300 0.020 0.000 1.448 124 I CB 0.158 38.171 38.000 0.021 0.000 1.133 124 I HN 0.254 nan 8.210 nan 0.000 0.438 125 A N 1.558 124.391 122.820 0.021 0.000 2.406 125 A HA 0.073 4.392 4.320 -0.001 0.000 0.243 125 A C 0.293 177.883 177.584 0.010 0.000 1.082 125 A CA -0.119 51.927 52.037 0.014 0.000 0.786 125 A CB 0.038 19.045 19.000 0.012 0.000 1.029 125 A HN 0.407 nan 8.150 nan 0.000 0.495 126 E N 0.406 120.606 120.200 0.001 0.000 2.331 126 E HA 0.241 4.590 4.350 -0.001 0.000 0.272 126 E C -0.116 176.478 176.600 -0.010 0.000 1.036 126 E CA -0.307 56.091 56.400 -0.003 0.000 0.864 126 E CB 0.514 30.209 29.700 -0.007 0.000 1.035 126 E HN 0.571 nan 8.360 nan 0.000 0.408 127 Q N 3.302 123.100 119.800 -0.003 0.000 2.490 127 Q HA 0.071 4.410 4.340 -0.001 0.000 0.226 127 Q C -0.791 175.199 176.000 -0.016 0.000 1.132 127 Q CA -0.299 55.503 55.803 -0.001 0.000 0.928 127 Q CB 0.418 29.169 28.738 0.020 0.000 1.299 127 Q HN 0.665 nan 8.270 nan 0.000 0.528 128 D N 3.524 123.894 120.400 -0.049 0.000 2.469 128 D HA 0.102 4.741 4.640 -0.001 0.000 0.213 128 D C 0.011 176.266 176.300 -0.075 0.000 1.135 128 D CA -0.033 53.935 54.000 -0.053 0.000 0.834 128 D CB 0.376 41.139 40.800 -0.062 0.000 1.009 128 D HN 0.393 nan 8.370 nan 0.000 0.507 129 I N 1.372 121.890 120.570 -0.087 0.000 2.389 129 I HA 0.201 4.370 4.170 -0.001 0.000 0.288 129 I C -0.424 175.712 176.117 0.032 0.000 0.999 129 I CA -1.162 60.089 61.300 -0.082 0.000 1.129 129 I CB 2.625 40.492 38.000 -0.222 0.000 1.288 129 I HN -0.292 nan 8.210 nan 0.000 0.444 130 V N 8.050 128.010 119.914 0.077 0.000 2.338 130 V HA 0.279 4.398 4.120 -0.001 0.000 0.255 130 V C -0.224 176.023 176.094 0.256 0.000 1.082 130 V CA -0.097 62.298 62.300 0.159 0.000 0.951 130 V CB 0.577 32.446 31.823 0.076 0.000 1.102 130 V HN 0.419 nan 8.190 nan 0.000 0.489 131 L N 8.015 129.431 121.223 0.321 0.000 2.513 131 L HA 0.673 5.013 4.340 -0.001 0.000 0.261 131 L C -2.685 174.092 176.870 -0.155 0.000 0.945 131 L CA -1.288 53.632 54.840 0.133 0.000 0.848 131 L CB 3.039 45.127 42.059 0.049 0.000 1.334 131 L HN 0.292 nan 8.230 nan 0.000 0.407 132 P HA 0.215 nan 4.420 nan 0.000 0.269 132 P C -0.589 176.440 177.300 -0.452 0.000 1.215 132 P CA -0.098 62.380 63.100 -1.036 0.000 0.780 132 P CB 0.642 31.876 31.700 -0.776 0.000 0.898 133 D N 0.396 120.570 120.400 -0.376 0.000 2.277 133 D HA 0.010 4.649 4.640 -0.001 0.000 0.208 133 D C 0.632 176.854 176.300 -0.129 0.000 0.962 133 D CA 1.490 55.399 54.000 -0.151 0.000 0.865 133 D CB 0.227 40.968 40.800 -0.098 0.000 0.939 133 D HN 0.314 nan 8.370 nan 0.000 0.510 134 M N 0.163 119.644 119.600 -0.198 0.000 2.326 134 M HA 0.477 4.956 4.480 -0.001 0.000 0.292 134 M C -2.038 174.147 176.300 -0.191 0.000 1.081 134 M CA -0.501 54.691 55.300 -0.181 0.000 0.919 134 M CB 2.645 35.195 32.600 -0.083 0.000 1.634 134 M HN -0.183 nan 8.290 nan 0.000 0.451 135 A N 4.752 127.458 122.820 -0.191 0.000 2.768 135 A HA 0.659 4.978 4.320 -0.001 0.000 0.299 135 A C -1.803 175.824 177.584 0.070 0.000 1.171 135 A CA -0.472 51.555 52.037 -0.017 0.000 0.759 135 A CB 0.910 19.803 19.000 -0.179 0.000 1.267 135 A HN 0.544 nan 8.150 nan 0.000 0.421 136 V N 1.730 121.745 119.914 0.169 0.000 2.540 136 V HA 0.768 4.887 4.120 -0.001 0.000 0.302 136 V C 0.809 176.981 176.094 0.131 0.000 1.035 136 V CA -0.060 62.301 62.300 0.103 0.000 0.873 136 V CB 2.048 33.826 31.823 -0.075 0.000 0.992 136 V HN 1.027 nan 8.190 nan 0.000 0.428 137 G N 4.309 113.229 108.800 0.199 0.000 2.437 137 G HA2 0.647 4.607 3.960 -0.001 0.000 0.319 137 G HA3 0.647 4.607 3.960 -0.001 0.000 0.319 137 G C -0.791 173.916 174.900 -0.320 0.000 1.158 137 G CA -0.575 44.358 45.100 -0.277 0.000 0.899 137 G HN 0.456 nan 8.290 nan 0.000 0.502 138 I N 1.030 121.272 120.570 -0.546 0.000 2.312 138 I HA 0.301 4.471 4.170 -0.001 0.000 0.290 138 I C -1.066 174.755 176.117 -0.494 0.000 1.008 138 I CA -1.177 59.931 61.300 -0.320 0.000 1.226 138 I CB 0.473 38.376 38.000 -0.162 0.000 1.371 138 I HN 0.311 nan 8.210 nan 0.000 0.468 139 Y N 3.862 124.188 120.300 0.044 0.000 2.364 139 Y HA 0.236 4.785 4.550 -0.001 0.000 0.340 139 Y C 1.001 177.007 175.900 0.177 0.000 0.975 139 Y CA -1.004 57.138 58.100 0.070 0.000 1.089 139 Y CB 1.418 39.861 38.460 -0.028 0.000 1.192 139 Y HN 0.582 nan 8.280 nan 0.000 0.454 140 D N 0.791 121.424 120.400 0.387 0.000 2.355 140 D HA -0.034 4.605 4.640 -0.001 0.000 0.218 140 D C 0.006 176.594 176.300 0.480 0.000 1.004 140 D CA 0.344 54.604 54.000 0.432 0.000 0.880 140 D CB 0.185 41.170 40.800 0.309 0.000 0.911 140 D HN 0.504 nan 8.370 nan 0.000 0.528 141 W N -0.816 120.620 121.300 0.226 0.000 2.961 141 W HA 0.729 5.388 4.660 -0.002 0.000 0.368 141 W C -1.870 174.749 176.519 0.167 0.000 1.213 141 W CA -1.263 56.156 57.345 0.123 0.000 1.173 141 W CB 0.866 30.358 29.460 0.054 0.000 1.487 141 W HN -0.042 nan 8.180 nan 0.000 0.585 142 A N 1.165 124.046 122.820 0.102 0.000 2.569 142 A HA 0.584 4.903 4.320 -0.001 0.000 0.292 142 A C -2.633 175.024 177.584 0.122 0.000 1.032 142 A CA -0.847 51.065 52.037 -0.208 0.000 0.669 142 A CB 1.441 20.462 19.000 0.034 0.000 1.290 142 A HN 1.001 nan 8.150 nan 0.000 0.422 143 L N 2.133 123.375 121.223 0.033 0.000 2.305 143 L HA 0.769 5.109 4.340 -0.001 0.000 0.284 143 L C -1.284 175.642 176.870 0.092 0.000 1.013 143 L CA -0.711 54.216 54.840 0.145 0.000 0.819 143 L CB 0.704 42.893 42.059 0.217 0.000 1.227 143 L HN 0.634 nan 8.230 nan 0.000 0.417 144 I N 5.521 126.159 120.570 0.113 0.000 2.404 144 I HA 0.360 4.530 4.170 -0.001 0.000 0.293 144 I C -0.662 175.579 176.117 0.207 0.000 0.992 144 I CA -0.868 60.511 61.300 0.132 0.000 1.149 144 I CB 2.035 40.090 38.000 0.091 0.000 1.315 144 I HN 0.257 nan 8.210 nan 0.000 0.446 145 V N 4.752 124.807 119.914 0.235 0.000 2.370 145 V HA 0.269 4.388 4.120 -0.001 0.000 0.283 145 V C -0.405 175.823 176.094 0.224 0.000 1.023 145 V CA -0.463 61.971 62.300 0.223 0.000 0.857 145 V CB 1.677 33.572 31.823 0.120 0.000 0.985 145 V HN 0.628 nan 8.190 nan 0.000 0.443 146 D N 2.732 123.228 120.400 0.160 0.000 2.414 146 D HA 0.272 4.911 4.640 -0.001 0.000 0.232 146 D C 0.801 176.928 176.300 -0.289 0.000 1.070 146 D CA -0.307 53.662 54.000 -0.051 0.000 0.839 146 D CB 0.926 41.762 40.800 0.060 0.000 1.079 146 D HN 0.598 nan 8.370 nan 0.000 0.521 147 H N 2.115 121.044 119.070 -0.236 0.000 2.548 147 H HA -0.020 4.535 4.556 -0.001 0.000 0.268 147 H C 1.322 176.295 175.328 -0.590 0.000 0.975 147 H CA 0.458 56.360 56.048 -0.243 0.000 1.195 147 H CB 0.865 30.564 29.762 -0.105 0.000 1.397 147 H HN 0.562 nan 8.280 nan 0.000 0.572 148 Q N 1.378 120.918 119.800 -0.433 0.000 2.062 148 Q HA -0.046 4.293 4.340 -0.001 0.000 0.196 148 Q C 1.776 177.479 176.000 -0.495 0.000 0.967 148 Q CA 0.583 56.140 55.803 -0.409 0.000 0.832 148 Q CB 0.292 28.858 28.738 -0.286 0.000 0.899 148 Q HN 0.327 nan 8.270 nan 0.000 0.442 149 R N -0.749 119.499 120.500 -0.421 0.000 2.299 149 R HA 0.011 4.350 4.340 -0.001 0.000 0.197 149 R C -0.423 175.580 176.300 -0.495 0.000 0.971 149 R CA 0.522 56.438 56.100 -0.307 0.000 1.030 149 R CB -0.094 30.111 30.300 -0.158 0.000 0.932 149 R HN 0.416 nan 8.270 nan 0.000 0.477 150 H N -0.388 118.209 119.070 -0.788 0.000 2.692 150 H HA -0.139 4.416 4.556 -0.002 0.000 0.316 150 H C -0.916 173.690 175.328 -1.204 0.000 1.176 150 H CA 0.932 55.910 56.048 -1.783 0.000 1.142 150 H CB -1.766 27.071 29.762 -1.543 0.000 1.475 150 H HN 0.074 nan 8.280 nan 0.000 0.423 151 T N 0.196 114.458 114.554 -0.487 0.000 2.861 151 T HA 0.536 4.885 4.350 -0.001 0.000 0.287 151 T C 0.033 174.919 174.700 0.310 0.000 1.003 151 T CA -0.786 61.337 62.100 0.038 0.000 0.977 151 T CB 2.337 71.215 68.868 0.017 0.000 0.996 151 T HN 0.069 nan 8.240 nan 0.000 0.448 152 V N 3.301 123.458 119.914 0.404 0.000 2.311 152 V HA 0.444 4.563 4.120 -0.001 0.000 0.275 152 V C -0.015 176.204 176.094 0.209 0.000 1.022 152 V CA -0.592 61.904 62.300 0.326 0.000 0.830 152 V CB 1.056 33.075 31.823 0.326 0.000 1.012 152 V HN 0.974 nan 8.190 nan 0.000 0.452 153 S N 5.643 121.444 115.700 0.170 0.000 2.451 153 S HA 0.693 5.162 4.470 -0.001 0.000 0.301 153 S C -0.582 174.086 174.600 0.113 0.000 1.116 153 S CA -0.460 57.814 58.200 0.124 0.000 1.093 153 S CB 1.677 64.938 63.200 0.103 0.000 1.017 153 S HN 0.585 nan 8.310 nan 0.000 0.482 154 L N 5.176 126.458 121.223 0.098 0.000 2.287 154 L HA 0.721 5.060 4.340 -0.001 0.000 0.287 154 L C -1.158 175.780 176.870 0.114 0.000 1.022 154 L CA -0.569 54.345 54.840 0.124 0.000 0.814 154 L CB 0.768 42.881 42.059 0.090 0.000 1.217 154 L HN 0.622 nan 8.230 nan 0.000 0.420 155 L N 2.753 124.064 121.223 0.148 0.000 2.341 155 L HA 0.987 5.326 4.340 -0.001 0.000 0.267 155 L C -0.417 176.517 176.870 0.107 0.000 1.009 155 L CA -0.503 54.377 54.840 0.067 0.000 0.819 155 L CB 1.962 44.017 42.059 -0.008 0.000 1.323 155 L HN 0.545 nan 8.230 nan 0.000 0.425 156 S N -0.939 114.761 115.700 -0.001 0.000 2.535 156 S HA 0.455 4.924 4.470 -0.001 0.000 0.272 156 S C -0.223 174.323 174.600 -0.090 0.000 1.149 156 S CA -0.516 57.710 58.200 0.043 0.000 0.888 156 S CB 0.857 64.098 63.200 0.068 0.000 1.110 156 S HN 0.827 nan 8.310 nan 0.000 0.463 157 H N 2.900 122.018 119.070 0.080 0.000 2.553 157 H HA 0.283 4.838 4.556 -0.001 0.000 0.265 157 H C 0.756 176.087 175.328 0.005 0.000 0.964 157 H CA 0.207 56.267 56.048 0.020 0.000 1.156 157 H CB 0.431 30.182 29.762 -0.017 0.000 1.411 157 H HN 0.421 nan 8.280 nan 0.000 0.558 158 N N 0.145 118.904 118.700 0.099 0.000 2.014 158 N HA -0.033 4.706 4.740 -0.001 0.000 0.135 158 N C -0.130 175.384 175.510 0.007 0.000 1.468 158 N CA -0.215 52.860 53.050 0.041 0.000 1.088 158 N CB 0.000 38.500 38.487 0.021 0.000 1.197 158 N HN 0.053 nan 8.380 nan 0.000 0.312 159 D N 1.756 122.142 120.400 -0.023 0.000 2.428 159 D HA 0.119 4.758 4.640 -0.001 0.000 0.221 159 D C 0.785 177.063 176.300 -0.036 0.000 1.123 159 D CA -0.212 53.773 54.000 -0.026 0.000 0.869 159 D CB 1.168 41.950 40.800 -0.029 0.000 1.032 159 D HN 0.048 nan 8.370 nan 0.000 0.506 160 V N 5.005 124.907 119.914 -0.019 0.000 2.490 160 V HA -0.190 3.929 4.120 -0.001 0.000 0.250 160 V C 1.678 177.760 176.094 -0.021 0.000 1.061 160 V CA 1.520 63.809 62.300 -0.019 0.000 1.064 160 V CB -0.305 31.517 31.823 -0.001 0.000 0.670 160 V HN 0.543 nan 8.190 nan 0.000 0.461 161 N N 0.624 119.318 118.700 -0.011 0.000 2.188 161 N HA -0.079 4.660 4.740 -0.001 0.000 0.184 161 N C 1.897 177.405 175.510 -0.004 0.000 1.018 161 N CA 1.500 54.550 53.050 -0.001 0.000 0.858 161 N CB -0.338 38.153 38.487 0.006 0.000 0.989 161 N HN 0.559 nan 8.380 nan 0.000 0.426 162 A N 1.645 124.454 122.820 -0.018 0.000 1.902 162 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 162 A C 2.298 179.866 177.584 -0.027 0.000 1.181 162 A CA 1.455 53.482 52.037 -0.016 0.000 0.623 162 A CB -0.427 18.553 19.000 -0.034 0.000 0.818 162 A HN 0.148 nan 8.150 nan 0.000 0.443 163 R N 0.181 120.615 120.500 -0.109 0.000 2.081 163 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 163 R C 2.259 178.523 176.300 -0.059 0.000 1.131 163 R CA 1.994 57.958 56.100 -0.227 0.000 0.960 163 R CB -0.652 29.404 30.300 -0.406 0.000 0.856 163 R HN 0.547 nan 8.270 nan 0.000 0.436 164 R N -0.265 120.221 120.500 -0.024 0.000 2.091 164 R HA -0.106 4.233 4.340 -0.001 0.000 0.238 164 R C 1.941 178.274 176.300 0.056 0.000 1.136 164 R CA 1.602 57.715 56.100 0.021 0.000 0.959 164 R CB -0.415 29.900 30.300 0.025 0.000 0.856 164 R HN 0.329 nan 8.270 nan 0.000 0.437 165 A N 0.450 123.305 122.820 0.059 0.000 1.858 165 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 165 A C 1.933 179.564 177.584 0.078 0.000 1.190 165 A CA 1.429 53.503 52.037 0.061 0.000 0.617 165 A CB -1.225 17.807 19.000 0.053 0.000 0.827 165 A HN 0.741 nan 8.150 nan 0.000 0.443 166 W N 0.476 121.720 121.300 -0.094 0.000 2.318 166 W HA -0.225 4.434 4.660 -0.001 0.000 0.313 166 W C 1.749 178.221 176.519 -0.079 0.000 1.221 166 W CA 2.109 59.395 57.345 -0.098 0.000 1.266 166 W CB -0.366 28.996 29.460 -0.163 0.000 1.150 166 W HN 0.310 nan 8.180 nan 0.000 0.496 167 L N 1.359 122.629 121.223 0.079 0.000 2.046 167 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 167 L C 2.179 178.972 176.870 -0.129 0.000 1.077 167 L CA 2.182 56.954 54.840 -0.113 0.000 0.747 167 L CB -1.023 41.097 42.059 0.102 0.000 0.896 167 L HN -0.051 nan 8.230 nan 0.000 0.432 168 E N -0.484 119.702 120.200 -0.024 0.000 2.418 168 E HA -0.068 4.281 4.350 -0.001 0.000 0.197 168 E C 2.090 178.652 176.600 -0.064 0.000 1.026 168 E CA 0.975 57.380 56.400 0.008 0.000 0.862 168 E CB -0.188 29.544 29.700 0.055 0.000 0.799 168 E HN 0.730 nan 8.360 nan 0.000 0.518 169 S N 0.109 115.726 115.700 -0.138 0.000 2.556 169 S HA 0.043 4.512 4.470 -0.001 0.000 0.216 169 S C 0.797 175.261 174.600 -0.227 0.000 0.970 169 S CA -0.380 57.732 58.200 -0.147 0.000 0.912 169 S CB 0.195 63.325 63.200 -0.116 0.000 0.790 169 S HN -0.083 nan 8.310 nan 0.000 0.504 170 Q N 1.653 121.244 119.800 -0.349 0.000 2.262 170 Q HA 0.240 4.579 4.340 -0.001 0.000 0.272 170 Q C 0.011 175.914 176.000 -0.162 0.000 1.076 170 Q CA 0.492 56.096 55.803 -0.331 0.000 0.905 170 Q CB 0.874 29.337 28.738 -0.457 0.000 1.182 170 Q HN 0.575 nan 8.270 nan 0.000 0.390 171 Q N 1.627 121.375 119.800 -0.087 0.000 2.194 171 Q HA 0.154 4.494 4.340 -0.001 0.000 0.214 171 Q C -0.434 175.532 176.000 -0.058 0.000 0.838 171 Q CA -0.398 55.361 55.803 -0.072 0.000 0.972 171 Q CB 0.447 29.153 28.738 -0.054 0.000 1.131 171 Q HN 0.511 nan 8.270 nan 0.000 0.498 172 F N 0.967 120.800 119.950 -0.195 0.000 2.607 172 F HA 0.087 4.613 4.527 -0.001 0.000 0.374 172 F C -0.039 175.602 175.800 -0.265 0.000 1.104 172 F CA 0.376 58.204 58.000 -0.288 0.000 1.296 172 F CB 0.811 39.447 39.000 -0.607 0.000 1.085 172 F HN -0.225 nan 8.300 nan 0.000 0.584 173 S N 8.086 123.191 115.700 -0.992 0.000 2.733 173 S HA 0.481 4.950 4.470 -0.001 0.000 0.307 173 S C -2.800 171.093 174.600 -1.178 0.000 1.127 173 S CA -1.545 56.139 58.200 -0.862 0.000 1.097 173 S CB 0.696 63.643 63.200 -0.421 0.000 1.003 173 S HN 0.556 nan 8.310 nan 0.000 0.477 174 P HA 0.248 nan 4.420 nan 0.000 0.276 174 P C -0.568 176.594 177.300 -0.231 0.000 1.230 174 P CA -0.138 62.589 63.100 -0.621 0.000 0.776 174 P CB 0.894 32.536 31.700 -0.096 0.000 0.888 175 Q N 0.164 119.896 119.800 -0.114 0.000 2.140 175 Q HA 0.125 4.464 4.340 -0.001 0.000 0.227 175 Q C 0.207 176.224 176.000 0.028 0.000 0.798 175 Q CA -0.097 55.682 55.803 -0.041 0.000 0.987 175 Q CB 1.015 29.715 28.738 -0.064 0.000 1.161 175 Q HN 0.580 nan 8.270 nan 0.000 0.480 176 E N 1.502 121.753 120.200 0.084 0.000 2.259 176 E HA 0.057 4.406 4.350 -0.001 0.000 0.281 176 E C -0.709 175.971 176.600 0.133 0.000 1.027 176 E CA -0.333 56.134 56.400 0.112 0.000 0.838 176 E CB 0.810 30.601 29.700 0.152 0.000 1.066 176 E HN 0.068 nan 8.360 nan 0.000 0.401 177 D N 1.744 122.208 120.400 0.106 0.000 2.314 177 D HA 0.134 4.773 4.640 -0.001 0.000 0.252 177 D C -0.720 175.705 176.300 0.209 0.000 1.295 177 D CA 0.272 54.346 54.000 0.122 0.000 0.995 177 D CB 0.318 41.164 40.800 0.077 0.000 1.125 177 D HN 0.259 nan 8.370 nan 0.000 0.537 178 F N -0.681 119.295 119.950 0.042 0.000 2.556 178 F HA 0.436 4.962 4.527 -0.002 0.000 0.314 178 F C -1.066 174.760 175.800 0.044 0.000 1.106 178 F CA -0.323 57.714 58.000 0.061 0.000 0.911 178 F CB 1.863 40.877 39.000 0.024 0.000 1.190 178 F HN 0.039 nan 8.300 nan 0.000 0.448 179 T N 6.766 121.004 114.554 -0.526 0.000 2.949 179 T HA 0.396 4.745 4.350 -0.001 0.000 0.300 179 T C -0.619 173.761 174.700 -0.533 0.000 0.988 179 T CA -0.589 61.295 62.100 -0.361 0.000 0.993 179 T CB 1.225 69.984 68.868 -0.180 0.000 0.984 179 T HN 0.556 nan 8.240 nan 0.000 0.442 180 L N 2.566 123.598 121.223 -0.319 0.000 2.462 180 L HA 0.196 4.535 4.340 -0.001 0.000 0.272 180 L C 1.093 177.814 176.870 -0.248 0.000 1.166 180 L CA 0.162 54.831 54.840 -0.284 0.000 0.880 180 L CB 0.487 42.431 42.059 -0.192 0.000 1.142 180 L HN 0.761 nan 8.230 nan 0.000 0.473 181 T N 0.649 115.040 114.554 -0.271 0.000 3.176 181 T HA 0.144 4.493 4.350 -0.001 0.000 0.263 181 T C 0.169 174.746 174.700 -0.205 0.000 1.021 181 T CA 0.054 62.027 62.100 -0.212 0.000 0.905 181 T CB -0.044 68.692 68.868 -0.219 0.000 1.057 181 T HN 0.805 nan 8.240 nan 0.000 0.558 182 S N 0.240 115.790 115.700 -0.250 0.000 2.636 182 S HA 0.448 4.917 4.470 -0.001 0.000 0.268 182 S C -1.977 172.471 174.600 -0.254 0.000 1.159 182 S CA -1.335 56.735 58.200 -0.217 0.000 0.815 182 S CB 1.055 64.119 63.200 -0.227 0.000 1.130 182 S HN 0.184 nan 8.310 nan 0.000 0.471 183 D N 0.138 120.441 120.400 -0.162 0.000 2.382 183 D HA 0.367 5.007 4.640 -0.001 0.000 0.240 183 D C -0.915 175.315 176.300 -0.117 0.000 1.146 183 D CA -0.141 53.805 54.000 -0.089 0.000 0.897 183 D CB 0.190 40.987 40.800 -0.005 0.000 1.197 183 D HN 0.562 nan 8.370 nan 0.000 0.432 184 W N 0.617 121.877 121.300 -0.066 0.000 2.218 184 W HA 0.283 4.942 4.660 -0.002 0.000 0.326 184 W C 0.370 176.919 176.519 0.050 0.000 1.276 184 W CA -0.442 56.866 57.345 -0.062 0.000 1.210 184 W CB 0.621 29.968 29.460 -0.188 0.000 1.143 184 W HN 0.384 nan 8.180 nan 0.000 0.563 185 Q N 1.414 121.468 119.800 0.423 0.000 2.359 185 Q HA 0.582 4.921 4.340 -0.001 0.000 0.274 185 Q C -0.636 175.682 176.000 0.531 0.000 1.074 185 Q CA -0.966 55.090 55.803 0.422 0.000 0.810 185 Q CB 2.068 30.971 28.738 0.274 0.000 1.342 185 Q HN 0.302 nan 8.270 nan 0.000 0.427 186 S N 1.075 117.070 115.700 0.492 0.000 2.603 186 S HA 0.125 4.594 4.470 -0.001 0.000 0.268 186 S C 0.647 175.309 174.600 0.103 0.000 1.317 186 S CA -0.151 58.133 58.200 0.140 0.000 1.012 186 S CB 0.337 63.547 63.200 0.017 0.000 0.926 186 S HN 0.845 nan 8.310 nan 0.000 0.539 187 N N 2.765 121.456 118.700 -0.015 0.000 2.515 187 N HA 0.053 4.792 4.740 -0.001 0.000 0.191 187 N C 0.069 175.606 175.510 0.045 0.000 1.182 187 N CA 0.239 53.306 53.050 0.028 0.000 0.879 187 N CB -0.666 37.816 38.487 -0.009 0.000 0.984 187 N HN 0.743 nan 8.380 nan 0.000 0.453 188 M N -2.856 116.790 119.600 0.076 0.000 2.471 188 M HA 0.391 4.870 4.480 -0.001 0.000 0.284 188 M C -1.173 175.250 176.300 0.204 0.000 1.203 188 M CA -0.895 54.481 55.300 0.127 0.000 0.915 188 M CB 1.914 34.596 32.600 0.137 0.000 1.734 188 M HN -0.088 nan 8.290 nan 0.000 0.485 189 T N -0.773 113.886 114.554 0.175 0.000 2.898 189 T HA 0.285 4.634 4.350 -0.001 0.000 0.301 189 T C 0.856 175.665 174.700 0.181 0.000 1.049 189 T CA -0.219 61.984 62.100 0.172 0.000 1.095 189 T CB 1.463 70.392 68.868 0.102 0.000 0.976 189 T HN 0.963 nan 8.240 nan 0.000 0.539 190 R N 0.921 121.482 120.500 0.101 0.000 2.133 190 R HA -0.183 4.156 4.340 -0.001 0.000 0.247 190 R C 2.148 178.389 176.300 -0.099 0.000 1.151 190 R CA 2.241 58.219 56.100 -0.202 0.000 0.971 190 R CB -0.775 29.276 30.300 -0.416 0.000 0.866 190 R HN 0.906 nan 8.270 nan 0.000 0.447 191 E N -0.044 120.140 120.200 -0.026 0.000 2.158 191 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 191 E C 1.666 178.283 176.600 0.029 0.000 0.982 191 E CA 1.017 57.409 56.400 -0.013 0.000 0.823 191 E CB 0.058 29.753 29.700 -0.009 0.000 0.766 191 E HN 0.608 nan 8.360 nan 0.000 0.468 192 Q N -0.664 119.176 119.800 0.067 0.000 2.172 192 Q HA -0.150 4.189 4.340 -0.001 0.000 0.200 192 Q C 1.913 177.971 176.000 0.096 0.000 0.964 192 Q CA 1.282 57.127 55.803 0.071 0.000 0.855 192 Q CB -0.278 28.509 28.738 0.082 0.000 0.918 192 Q HN 0.337 nan 8.270 nan 0.000 0.444 193 Y N 0.997 121.328 120.300 0.052 0.000 2.114 193 Y HA -0.245 4.304 4.550 -0.001 0.000 0.282 193 Y C 2.185 178.132 175.900 0.078 0.000 1.165 193 Y CA 1.917 60.076 58.100 0.098 0.000 1.148 193 Y CB -0.677 37.898 38.460 0.191 0.000 0.972 193 Y HN 0.082 nan 8.280 nan 0.000 0.504 194 G N 0.014 108.838 108.800 0.040 0.000 2.440 194 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 194 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 194 G C 1.483 176.372 174.900 -0.019 0.000 1.154 194 G CA 1.069 46.160 45.100 -0.016 0.000 0.767 194 G HN 0.489 nan 8.290 nan 0.000 0.552 195 E N 0.779 120.966 120.200 -0.021 0.000 2.110 195 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 195 E C 2.455 179.027 176.600 -0.045 0.000 0.988 195 E CA 0.912 57.299 56.400 -0.021 0.000 0.804 195 E CB -0.170 29.522 29.700 -0.014 0.000 0.745 195 E HN 0.453 nan 8.360 nan 0.000 0.458 196 K N 0.305 120.655 120.400 -0.084 0.000 2.025 196 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 196 K C 2.062 178.586 176.600 -0.126 0.000 1.049 196 K CA 0.978 57.203 56.287 -0.104 0.000 0.933 196 K CB -0.327 32.102 32.500 -0.117 0.000 0.714 196 K HN 0.010 nan 8.250 nan 0.000 0.438 197 F N 2.397 122.110 119.950 -0.395 0.000 2.065 197 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 197 F C 2.142 177.854 175.800 -0.146 0.000 1.112 197 F CA 1.619 59.430 58.000 -0.314 0.000 1.212 197 F CB 0.006 38.780 39.000 -0.377 0.000 0.975 197 F HN -0.122 nan 8.300 nan 0.000 0.476 198 R N -0.274 120.296 120.500 0.118 0.000 2.115 198 R HA -0.156 4.183 4.340 -0.001 0.000 0.230 198 R C 2.310 178.557 176.300 -0.089 0.000 1.111 198 R CA 1.363 57.492 56.100 0.048 0.000 0.976 198 R CB -0.558 29.792 30.300 0.082 0.000 0.870 198 R HN 0.495 nan 8.270 nan 0.000 0.445 199 Q N 0.352 120.083 119.800 -0.116 0.000 2.119 199 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 199 Q C 2.183 178.050 176.000 -0.222 0.000 0.972 199 Q CA 1.241 56.919 55.803 -0.209 0.000 0.847 199 Q CB 0.183 28.814 28.738 -0.177 0.000 0.903 199 Q HN 0.178 nan 8.270 nan 0.000 0.433 200 V N 1.157 120.990 119.914 -0.135 0.000 2.295 200 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 200 V C 2.217 178.215 176.094 -0.161 0.000 1.049 200 V CA 1.846 64.099 62.300 -0.077 0.000 1.024 200 V CB -0.538 31.181 31.823 -0.174 0.000 0.648 200 V HN 0.414 nan 8.190 nan 0.000 0.447 201 Q N -0.552 119.062 119.800 -0.310 0.000 2.170 201 Q HA -0.271 4.068 4.340 -0.001 0.000 0.203 201 Q C 2.296 178.163 176.000 -0.222 0.000 0.976 201 Q CA 1.676 57.295 55.803 -0.307 0.000 0.858 201 Q CB -0.175 28.380 28.738 -0.305 0.000 0.907 201 Q HN 0.638 nan 8.270 nan 0.000 0.433 202 E N 0.309 120.426 120.200 -0.138 0.000 2.106 202 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 202 E C 1.342 177.889 176.600 -0.089 0.000 0.984 202 E CA 1.210 57.564 56.400 -0.077 0.000 0.806 202 E CB -0.214 29.388 29.700 -0.164 0.000 0.750 202 E HN 0.348 nan 8.360 nan 0.000 0.458 203 Y N 0.411 120.662 120.300 -0.082 0.000 2.274 203 Y HA -0.111 4.439 4.550 -0.001 0.000 0.290 203 Y C 2.081 177.902 175.900 -0.131 0.000 1.145 203 Y CA 1.159 59.205 58.100 -0.091 0.000 1.203 203 Y CB -0.342 38.059 38.460 -0.098 0.000 0.984 203 Y HN 0.085 nan 8.280 nan 0.000 0.533 204 L N -1.765 119.436 121.223 -0.037 0.000 2.072 204 L HA -0.199 4.140 4.340 -0.001 0.000 0.205 204 L C 2.399 179.171 176.870 -0.164 0.000 1.079 204 L CA 0.993 55.738 54.840 -0.157 0.000 0.752 204 L CB -0.771 41.149 42.059 -0.232 0.000 0.906 204 L HN 0.226 nan 8.230 nan 0.000 0.436 205 H N 0.652 119.701 119.070 -0.036 0.000 2.319 205 H HA -0.136 4.419 4.556 -0.002 0.000 0.297 205 H C 2.464 177.774 175.328 -0.031 0.000 1.097 205 H CA 1.863 57.892 56.048 -0.033 0.000 1.285 205 H CB -0.244 29.495 29.762 -0.038 0.000 1.368 205 H HN 0.392 nan 8.280 nan 0.000 0.495 206 S N -1.065 114.694 115.700 0.098 0.000 2.603 206 S HA 0.199 4.669 4.470 -0.001 0.000 0.220 206 S C 1.653 176.260 174.600 0.012 0.000 0.967 206 S CA 0.557 58.792 58.200 0.057 0.000 0.920 206 S CB 0.214 63.454 63.200 0.066 0.000 0.773 206 S HN 0.668 nan 8.310 nan 0.000 0.529 207 G N 1.100 109.875 108.800 -0.043 0.000 2.157 207 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.239 207 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.239 207 G C 0.244 175.058 174.900 -0.143 0.000 0.982 207 G CA 0.300 45.326 45.100 -0.123 0.000 0.650 207 G HN 0.535 nan 8.290 nan 0.000 0.527 208 D N -0.591 119.757 120.400 -0.087 0.000 2.097 208 D HA 0.189 4.828 4.640 -0.001 0.000 0.197 208 D C 1.350 177.546 176.300 -0.174 0.000 0.984 208 D CA 1.693 55.627 54.000 -0.111 0.000 0.826 208 D CB 0.138 40.880 40.800 -0.096 0.000 0.973 208 D HN 0.503 nan 8.370 nan 0.000 0.460 209 C N -1.809 117.373 119.300 -0.197 0.000 3.080 209 C HA 0.329 4.788 4.460 -0.001 0.000 0.307 209 C C 0.344 175.136 174.990 -0.329 0.000 1.311 209 C CA -0.868 58.021 59.018 -0.215 0.000 1.533 209 C CB 0.731 28.401 27.740 -0.118 0.000 1.970 209 C HN 0.248 nan 8.230 nan 0.000 0.467 210 Y N 0.282 120.561 120.300 -0.034 0.000 2.436 210 Y HA 0.210 4.759 4.550 -0.002 0.000 0.288 210 Y C 1.094 176.968 175.900 -0.044 0.000 1.112 210 Y CA 0.845 58.923 58.100 -0.036 0.000 1.220 210 Y CB 0.274 38.718 38.460 -0.026 0.000 1.073 210 Y HN 0.654 nan 8.280 nan 0.000 0.552 211 Q N 0.106 119.967 119.800 0.101 0.000 2.320 211 Q HA 0.610 4.949 4.340 -0.001 0.000 0.272 211 Q C -2.265 173.742 176.000 0.011 0.000 1.023 211 Q CA -0.578 55.255 55.803 0.049 0.000 0.855 211 Q CB 2.303 31.078 28.738 0.062 0.000 1.367 211 Q HN -0.132 nan 8.270 nan 0.000 0.406 212 V N 3.127 123.037 119.914 -0.006 0.000 2.623 212 V HA 0.380 4.499 4.120 -0.001 0.000 0.304 212 V C -1.122 174.982 176.094 0.017 0.000 1.054 212 V CA -0.989 61.308 62.300 -0.005 0.000 0.882 212 V CB 2.136 33.944 31.823 -0.024 0.000 1.002 212 V HN 0.777 nan 8.190 nan 0.000 0.424 213 N N 3.813 122.533 118.700 0.034 0.000 2.415 213 N HA 0.510 5.249 4.740 -0.001 0.000 0.246 213 N C -0.810 174.752 175.510 0.086 0.000 1.078 213 N CA -0.193 52.897 53.050 0.066 0.000 0.942 213 N CB 1.095 39.617 38.487 0.058 0.000 1.140 213 N HN 0.584 nan 8.380 nan 0.000 0.501 214 L N 2.139 123.430 121.223 0.113 0.000 2.322 214 L HA 0.843 5.182 4.340 -0.001 0.000 0.281 214 L C -0.646 176.314 176.870 0.150 0.000 1.014 214 L CA -0.688 54.219 54.840 0.111 0.000 0.815 214 L CB 1.086 43.205 42.059 0.100 0.000 1.247 214 L HN 0.528 nan 8.230 nan 0.000 0.421 215 A N 4.795 127.657 122.820 0.069 0.000 2.413 215 A HA 0.786 5.105 4.320 -0.001 0.000 0.307 215 A C -1.244 176.250 177.584 -0.150 0.000 1.087 215 A CA -0.680 51.327 52.037 -0.050 0.000 0.750 215 A CB 1.428 20.263 19.000 -0.275 0.000 1.296 215 A HN 0.754 nan 8.150 nan 0.000 0.423 216 Q N 0.612 120.242 119.800 -0.284 0.000 2.248 216 Q HA 0.686 5.025 4.340 -0.001 0.000 0.263 216 Q C -0.546 175.075 176.000 -0.632 0.000 1.007 216 Q CA -0.869 54.695 55.803 -0.398 0.000 0.877 216 Q CB 1.875 30.375 28.738 -0.395 0.000 1.315 216 Q HN 0.649 nan 8.270 nan 0.000 0.454 217 R N 1.689 121.879 120.500 -0.518 0.000 2.265 217 R HA 0.396 4.735 4.340 -0.001 0.000 0.328 217 R C -1.531 174.602 176.300 -0.278 0.000 0.969 217 R CA -0.386 55.488 56.100 -0.376 0.000 0.832 217 R CB 0.631 30.828 30.300 -0.171 0.000 1.139 217 R HN 0.531 nan 8.270 nan 0.000 0.457 218 F N 3.202 123.142 119.950 -0.016 0.000 2.422 218 F HA 0.391 4.917 4.527 -0.001 0.000 0.333 218 F C 0.549 176.632 175.800 0.472 0.000 1.095 218 F CA -0.344 57.722 58.000 0.110 0.000 1.038 218 F CB 1.330 40.240 39.000 -0.148 0.000 1.156 218 F HN 0.436 nan 8.300 nan 0.000 0.483 219 H N 1.230 120.667 119.070 0.610 0.000 2.851 219 H HA 0.839 5.394 4.556 -0.001 0.000 0.372 219 H C -1.821 173.499 175.328 -0.012 0.000 1.158 219 H CA -0.729 55.458 56.048 0.232 0.000 1.159 219 H CB 2.051 31.864 29.762 0.085 0.000 1.757 219 H HN 0.812 nan 8.280 nan 0.000 0.546 220 A N 2.572 124.785 122.820 -1.012 0.000 2.588 220 A HA 0.477 4.796 4.320 -0.001 0.000 0.290 220 A C -1.020 176.008 177.584 -0.926 0.000 1.136 220 A CA -0.622 50.791 52.037 -1.039 0.000 0.681 220 A CB 1.626 19.842 19.000 -1.306 0.000 1.282 220 A HN 0.571 nan 8.150 nan 0.000 0.421 221 T N 0.867 115.045 114.554 -0.627 0.000 2.907 221 T HA 0.659 5.008 4.350 -0.001 0.000 0.284 221 T C -1.036 173.469 174.700 -0.324 0.000 1.004 221 T CA 0.309 62.153 62.100 -0.427 0.000 1.063 221 T CB 0.343 69.015 68.868 -0.328 0.000 0.992 221 T HN 0.857 nan 8.240 nan 0.000 0.483 222 Y N -0.617 119.478 120.300 -0.342 0.000 2.615 222 Y HA 0.772 5.321 4.550 -0.002 0.000 0.341 222 Y C -0.494 175.183 175.900 -0.371 0.000 1.089 222 Y CA -1.479 56.344 58.100 -0.461 0.000 1.049 222 Y CB 0.927 38.958 38.460 -0.716 0.000 1.296 222 Y HN 0.581 nan 8.280 nan 0.000 0.470 223 S N 0.525 116.051 115.700 -0.291 0.000 2.568 223 S HA 0.962 5.431 4.470 -0.001 0.000 0.293 223 S C 0.021 174.594 174.600 -0.045 0.000 1.089 223 S CA -0.253 57.838 58.200 -0.182 0.000 0.945 223 S CB 1.324 64.431 63.200 -0.156 0.000 1.077 223 S HN 2.437 nan 8.310 nan 0.000 0.485 224 G N 1.254 110.120 108.800 0.110 0.000 2.512 224 G HA2 0.007 3.966 3.960 -0.001 0.000 0.210 224 G HA3 0.007 3.966 3.960 -0.001 0.000 0.210 224 G C -1.337 173.799 174.900 0.392 0.000 1.295 224 G CA -0.078 45.141 45.100 0.199 0.000 0.934 224 G HN 1.018 nan 8.290 nan 0.000 0.554 225 D N 0.419 121.065 120.400 0.409 0.000 2.317 225 D HA 0.571 5.210 4.640 -0.001 0.000 0.234 225 D C 1.416 178.002 176.300 0.476 0.000 1.112 225 D CA -0.334 53.926 54.000 0.433 0.000 0.840 225 D CB 1.309 42.327 40.800 0.363 0.000 1.078 225 D HN 0.384 nan 8.370 nan 0.000 0.486 226 E N 2.904 123.374 120.200 0.451 0.000 2.204 226 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 226 E C 1.528 178.295 176.600 0.277 0.000 0.990 226 E CA 0.750 57.312 56.400 0.269 0.000 0.821 226 E CB -0.125 29.783 29.700 0.346 0.000 0.750 226 E HN 0.675 nan 8.360 nan 0.000 0.477 227 W N 1.282 122.627 121.300 0.075 0.000 2.342 227 W HA -0.246 4.413 4.660 -0.001 0.000 0.297 227 W C 1.153 177.609 176.519 -0.105 0.000 1.213 227 W CA 1.074 58.243 57.345 -0.292 0.000 1.251 227 W CB 0.121 29.454 29.460 -0.212 0.000 1.136 227 W HN 0.107 nan 8.180 nan 0.000 0.526 228 Q N 0.435 120.142 119.800 -0.154 0.000 2.172 228 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 228 Q C 2.469 178.286 176.000 -0.305 0.000 0.964 228 Q CA 1.658 57.309 55.803 -0.252 0.000 0.855 228 Q CB -0.928 27.812 28.738 0.003 0.000 0.918 228 Q HN 0.399 nan 8.270 nan 0.000 0.444 229 A N 0.416 122.985 122.820 -0.418 0.000 1.898 229 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 229 A C 1.927 179.300 177.584 -0.352 0.000 1.181 229 A CA 1.104 52.779 52.037 -0.603 0.000 0.620 229 A CB -0.789 17.408 19.000 -1.340 0.000 0.819 229 A HN 0.354 nan 8.150 nan 0.000 0.442 230 F N 0.573 120.298 119.950 -0.374 0.000 2.134 230 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 230 F C 1.858 177.403 175.800 -0.424 0.000 1.097 230 F CA 1.597 59.433 58.000 -0.274 0.000 1.264 230 F CB -0.255 38.667 39.000 -0.131 0.000 1.001 230 F HN 0.134 nan 8.300 nan 0.000 0.479 231 L N -0.002 120.843 121.223 -0.630 0.000 2.046 231 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 231 L C 2.505 179.077 176.870 -0.495 0.000 1.077 231 L CA 1.663 56.094 54.840 -0.682 0.000 0.747 231 L CB -0.780 40.844 42.059 -0.725 0.000 0.896 231 L HN 0.245 nan 8.230 nan 0.000 0.432 232 Q N -0.365 119.202 119.800 -0.389 0.000 2.119 232 Q HA -0.162 4.178 4.340 -0.001 0.000 0.201 232 Q C 2.254 178.087 176.000 -0.279 0.000 0.972 232 Q CA 1.187 56.829 55.803 -0.268 0.000 0.847 232 Q CB -0.058 28.570 28.738 -0.183 0.000 0.903 232 Q HN 0.519 nan 8.270 nan 0.000 0.433 233 L N 0.380 121.388 121.223 -0.358 0.000 2.270 233 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 233 L C 2.106 178.761 176.870 -0.359 0.000 1.104 233 L CA 0.312 54.974 54.840 -0.297 0.000 0.804 233 L CB -0.258 41.652 42.059 -0.248 0.000 0.937 233 L HN 0.257 nan 8.230 nan 0.000 0.450 234 N N 0.063 118.390 118.700 -0.621 0.000 2.084 234 N HA -0.227 4.512 4.740 -0.001 0.000 0.190 234 N C 1.864 177.218 175.510 -0.261 0.000 1.030 234 N CA 1.239 53.917 53.050 -0.621 0.000 0.849 234 N CB -0.029 37.857 38.487 -1.001 0.000 1.012 234 N HN 0.072 nan 8.380 nan 0.000 0.423 235 Q N 0.704 120.365 119.800 -0.233 0.000 1.991 235 Q HA -0.161 4.178 4.340 -0.001 0.000 0.213 235 Q C 1.966 177.916 176.000 -0.084 0.000 1.022 235 Q CA 2.490 58.220 55.803 -0.122 0.000 0.877 235 Q CB -1.329 27.315 28.738 -0.156 0.000 0.970 235 Q HN 0.471 nan 8.270 nan 0.000 0.414 236 A N -0.321 122.432 122.820 -0.112 0.000 1.972 236 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 236 A C 1.799 179.349 177.584 -0.057 0.000 1.169 236 A CA 1.981 53.970 52.037 -0.081 0.000 0.635 236 A CB -0.535 18.410 19.000 -0.091 0.000 0.810 236 A HN 0.575 nan 8.150 nan 0.000 0.446 237 N N -1.527 117.132 118.700 -0.069 0.000 2.356 237 N HA 0.072 4.811 4.740 -0.001 0.000 0.178 237 N C -0.012 175.504 175.510 0.010 0.000 1.075 237 N CA -0.011 53.022 53.050 -0.028 0.000 0.889 237 N CB 0.146 38.614 38.487 -0.032 0.000 0.999 237 N HN 0.206 nan 8.380 nan 0.000 0.464 238 R N -0.064 120.445 120.500 0.016 0.000 3.484 238 R HA -0.189 4.150 4.340 -0.001 0.000 0.260 238 R C -0.783 175.564 176.300 0.079 0.000 1.053 238 R CA 0.632 56.769 56.100 0.062 0.000 0.703 238 R CB -2.370 27.968 30.300 0.063 0.000 1.089 238 R HN 0.257 nan 8.270 nan 0.000 0.459 239 A N 1.181 124.045 122.820 0.075 0.000 2.276 239 A HA 0.470 4.789 4.320 -0.001 0.000 0.300 239 A C -0.893 176.745 177.584 0.090 0.000 1.235 239 A CA -1.374 50.731 52.037 0.113 0.000 0.867 239 A CB 0.667 19.737 19.000 0.117 0.000 1.137 239 A HN -0.062 nan 8.150 nan 0.000 0.527 240 P HA -0.079 nan 4.420 nan 0.000 0.225 240 P C 0.104 177.051 177.300 -0.589 0.000 1.148 240 P CA 1.255 64.262 63.100 -0.154 0.000 0.779 240 P CB 0.027 31.763 31.700 0.061 0.000 0.780 241 F N -0.573 119.472 119.950 0.157 0.000 2.908 241 F HA 0.270 4.796 4.527 -0.002 0.000 0.328 241 F C 0.941 176.829 175.800 0.146 0.000 1.211 241 F CA -0.431 57.655 58.000 0.143 0.000 1.291 241 F CB 0.001 39.068 39.000 0.111 0.000 0.962 241 F HN -0.301 nan 8.300 nan 0.000 0.505 242 S N 1.257 117.080 115.700 0.204 0.000 2.603 242 S HA 0.794 5.263 4.470 -0.001 0.000 0.268 242 S C 0.146 174.916 174.600 0.283 0.000 1.317 242 S CA -0.250 58.112 58.200 0.270 0.000 1.012 242 S CB 1.205 64.573 63.200 0.279 0.000 0.926 242 S HN 0.395 nan 8.310 nan 0.000 0.539 243 A N 1.359 124.352 122.820 0.287 0.000 2.605 243 A HA 0.679 4.999 4.320 -0.001 0.000 0.294 243 A C -1.809 175.679 177.584 -0.160 0.000 1.062 243 A CA -0.644 51.434 52.037 0.069 0.000 0.682 243 A CB 0.937 19.968 19.000 0.052 0.000 1.278 243 A HN 0.686 nan 8.150 nan 0.000 0.410 244 F N 1.882 121.500 119.950 -0.553 0.000 2.507 244 F HA 0.754 5.280 4.527 -0.002 0.000 0.328 244 F C -1.490 174.120 175.800 -0.316 0.000 1.136 244 F CA -0.737 56.867 58.000 -0.660 0.000 0.930 244 F CB 1.302 39.705 39.000 -0.994 0.000 1.166 244 F HN 0.471 nan 8.300 nan 0.000 0.436 245 L N 6.102 126.866 121.223 -0.765 0.000 2.349 245 L HA 0.541 4.880 4.340 -0.001 0.000 0.278 245 L C -0.529 176.012 176.870 -0.548 0.000 0.996 245 L CA -1.083 53.499 54.840 -0.429 0.000 0.825 245 L CB 1.795 43.688 42.059 -0.276 0.000 1.243 245 L HN 0.491 nan 8.230 nan 0.000 0.412 246 R N 3.679 124.054 120.500 -0.208 0.000 2.235 246 R HA 0.511 4.851 4.340 -0.001 0.000 0.338 246 R C -0.913 175.246 176.300 -0.234 0.000 1.087 246 R CA 0.023 56.055 56.100 -0.113 0.000 0.948 246 R CB -0.058 30.325 30.300 0.138 0.000 1.099 246 R HN 0.553 nan 8.270 nan 0.000 0.483 247 L N 3.004 124.031 121.223 -0.326 0.000 2.400 247 L HA 0.333 4.672 4.340 -0.001 0.000 0.264 247 L C 1.347 177.956 176.870 -0.436 0.000 1.061 247 L CA -0.673 53.850 54.840 -0.528 0.000 0.799 247 L CB 1.219 43.031 42.059 -0.412 0.000 1.240 247 L HN 0.656 nan 8.230 nan 0.000 0.461 248 E N 0.065 119.935 120.200 -0.550 0.000 2.153 248 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 248 E C 1.069 177.616 176.600 -0.089 0.000 0.988 248 E CA 1.235 57.502 56.400 -0.222 0.000 0.811 248 E CB 0.127 29.776 29.700 -0.084 0.000 0.746 248 E HN 0.526 nan 8.360 nan 0.000 0.466 249 Q N -0.672 119.082 119.800 -0.076 0.000 2.319 249 Q HA 0.257 4.596 4.340 -0.001 0.000 0.202 249 Q C 0.193 176.213 176.000 0.033 0.000 0.896 249 Q CA 0.267 56.082 55.803 0.021 0.000 0.942 249 Q CB 1.870 30.663 28.738 0.091 0.000 1.083 249 Q HN 0.208 nan 8.270 nan 0.000 0.510 250 G N -0.792 108.006 108.800 -0.004 0.000 2.343 250 G HA2 0.520 4.479 3.960 -0.001 0.000 0.289 250 G HA3 0.520 4.479 3.960 -0.001 0.000 0.289 250 G C -1.843 173.044 174.900 -0.023 0.000 1.295 250 G CA -0.441 44.693 45.100 0.056 0.000 0.869 250 G HN 0.109 nan 8.290 nan 0.000 0.522 251 A N -0.305 122.515 122.820 -0.001 0.000 2.342 251 A HA 0.765 5.085 4.320 -0.001 0.000 0.323 251 A C -0.569 176.919 177.584 -0.160 0.000 1.125 251 A CA -0.609 51.327 52.037 -0.169 0.000 0.785 251 A CB 0.934 19.889 19.000 -0.075 0.000 1.221 251 A HN 0.815 nan 8.150 nan 0.000 0.463 252 I N 3.003 123.374 120.570 -0.330 0.000 2.339 252 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 252 I C -1.013 174.960 176.117 -0.241 0.000 0.994 252 I CA -0.620 60.567 61.300 -0.189 0.000 1.191 252 I CB 0.912 38.826 38.000 -0.144 0.000 1.343 252 I HN 0.384 nan 8.210 nan 0.000 0.458 253 L N 5.577 126.806 121.223 0.010 0.000 2.297 253 L HA 0.327 4.666 4.340 -0.001 0.000 0.277 253 L C 0.479 177.503 176.870 0.257 0.000 1.040 253 L CA 0.084 55.062 54.840 0.231 0.000 0.867 253 L CB 1.076 43.321 42.059 0.309 0.000 1.244 253 L HN 0.539 nan 8.230 nan 0.000 0.433 254 S N 3.700 119.564 115.700 0.274 0.000 2.437 254 S HA 0.606 5.075 4.470 -0.001 0.000 0.305 254 S C 0.032 174.800 174.600 0.279 0.000 1.109 254 S CA -0.524 57.815 58.200 0.232 0.000 1.099 254 S CB 0.592 63.889 63.200 0.160 0.000 1.004 254 S HN 0.427 nan 8.310 nan 0.000 0.475 255 L N 4.351 125.691 121.223 0.195 0.000 3.141 255 L HA 0.348 4.688 4.340 -0.001 0.000 0.263 255 L C 0.855 177.808 176.870 0.137 0.000 1.312 255 L CA -0.001 54.926 54.840 0.144 0.000 1.012 255 L CB -0.443 41.651 42.059 0.057 0.000 1.408 255 L HN 0.677 nan 8.230 nan 0.000 0.559 256 S N 2.980 118.780 115.700 0.166 0.000 2.531 256 S HA 0.259 4.728 4.470 -0.001 0.000 0.279 256 S C -1.175 173.556 174.600 0.219 0.000 1.305 256 S CA -0.633 57.661 58.200 0.156 0.000 1.058 256 S CB 0.893 64.179 63.200 0.143 0.000 0.899 256 S HN 0.233 nan 8.310 nan 0.000 0.493 257 P HA 0.194 nan 4.420 nan 0.000 0.255 257 P C -0.529 176.948 177.300 0.294 0.000 1.248 257 P CA 0.189 63.440 63.100 0.251 0.000 0.807 257 P CB 0.251 32.045 31.700 0.157 0.000 1.150 258 E N 1.034 121.329 120.200 0.159 0.000 2.145 258 E HA 0.238 4.587 4.350 -0.001 0.000 0.270 258 E C -0.090 176.268 176.600 -0.403 0.000 0.906 258 E CA -0.780 55.579 56.400 -0.069 0.000 0.761 258 E CB 2.202 31.854 29.700 -0.080 0.000 1.116 258 E HN 0.116 nan 8.360 nan 0.000 0.408 259 R N 2.414 122.419 120.500 -0.826 0.000 2.594 259 R HA 0.094 4.433 4.340 -0.001 0.000 0.272 259 R C 0.134 176.230 176.300 -0.339 0.000 1.074 259 R CA -0.093 55.380 56.100 -1.045 0.000 1.105 259 R CB 0.353 30.046 30.300 -1.011 0.000 1.008 259 R HN 0.422 nan 8.270 nan 0.000 0.472 260 F N 4.012 123.731 119.950 -0.385 0.000 2.394 260 F HA 0.401 4.927 4.527 -0.001 0.000 0.269 260 F C 0.064 175.742 175.800 -0.203 0.000 1.012 260 F CA 0.374 58.235 58.000 -0.233 0.000 1.138 260 F CB 0.317 39.229 39.000 -0.148 0.000 1.140 260 F HN 0.327 nan 8.300 nan 0.000 0.623 261 I N 1.815 122.162 120.570 -0.371 0.000 2.534 261 I HA 0.304 4.473 4.170 -0.001 0.000 0.288 261 I C -1.599 174.360 176.117 -0.262 0.000 1.077 261 I CA -0.981 60.054 61.300 -0.443 0.000 1.051 261 I CB 2.316 39.935 38.000 -0.635 0.000 1.234 261 I HN 0.036 nan 8.210 nan 0.000 0.425 262 L N 6.922 128.024 121.223 -0.202 0.000 2.329 262 L HA 0.687 5.026 4.340 -0.001 0.000 0.279 262 L C -1.174 175.619 176.870 -0.127 0.000 1.014 262 L CA -0.056 54.705 54.840 -0.133 0.000 0.814 262 L CB 1.615 43.642 42.059 -0.054 0.000 1.257 262 L HN 0.780 nan 8.230 nan 0.000 0.424 263 C N 4.562 123.796 119.300 -0.111 0.000 2.383 263 C HA 0.608 5.067 4.460 -0.001 0.000 0.330 263 C C -1.299 173.648 174.990 -0.072 0.000 1.168 263 C CA -0.540 58.422 59.018 -0.093 0.000 1.374 263 C CB 0.141 27.823 27.740 -0.097 0.000 2.014 263 C HN 0.856 nan 8.230 nan 0.000 0.439 264 D N 4.342 124.693 120.400 -0.082 0.000 2.469 264 D HA 0.241 4.880 4.640 -0.001 0.000 0.251 264 D C 0.230 176.409 176.300 -0.203 0.000 1.173 264 D CA 0.131 54.060 54.000 -0.117 0.000 0.882 264 D CB 0.594 41.369 40.800 -0.042 0.000 1.129 264 D HN 0.715 nan 8.370 nan 0.000 0.549 265 N N 2.666 121.106 118.700 -0.433 0.000 2.727 265 N HA -0.288 4.451 4.740 -0.001 0.000 0.249 265 N C -0.130 175.312 175.510 -0.114 0.000 1.048 265 N CA 1.358 54.186 53.050 -0.371 0.000 0.714 265 N CB -1.133 37.218 38.487 -0.227 0.000 0.959 265 N HN 0.368 nan 8.380 nan 0.000 0.544 266 S N -2.307 113.337 115.700 -0.092 0.000 2.769 266 S HA -0.312 4.157 4.470 -0.001 0.000 0.264 266 S C -0.038 174.530 174.600 -0.054 0.000 1.288 266 S CA 1.298 59.469 58.200 -0.048 0.000 1.378 266 S CB -1.033 62.158 63.200 -0.015 0.000 1.702 266 S HN 0.791 nan 8.310 nan 0.000 0.656 267 E N 1.230 121.394 120.200 -0.060 0.000 2.180 267 E HA 0.407 4.757 4.350 -0.001 0.000 0.283 267 E C -0.219 176.341 176.600 -0.066 0.000 1.061 267 E CA -0.303 56.065 56.400 -0.053 0.000 0.861 267 E CB 0.396 30.072 29.700 -0.039 0.000 1.056 267 E HN 0.458 nan 8.360 nan 0.000 0.407 268 I N 4.572 125.097 120.570 -0.075 0.000 2.395 268 I HA 0.149 4.318 4.170 -0.001 0.000 0.289 268 I C 0.268 176.326 176.117 -0.099 0.000 1.023 268 I CA -0.182 61.058 61.300 -0.101 0.000 1.350 268 I CB 1.095 39.026 38.000 -0.114 0.000 1.409 268 I HN 0.505 nan 8.210 nan 0.000 0.507 269 Q N 3.876 123.607 119.800 -0.115 0.000 2.421 269 Q HA 0.438 4.777 4.340 -0.001 0.000 0.280 269 Q C -0.160 175.747 176.000 -0.155 0.000 1.085 269 Q CA -0.734 55.004 55.803 -0.108 0.000 0.807 269 Q CB 2.842 31.536 28.738 -0.074 0.000 1.405 269 Q HN 0.792 nan 8.270 nan 0.000 0.419 270 T N -1.947 112.515 114.554 -0.155 0.000 2.281 270 T HA 0.309 4.658 4.350 -0.001 0.000 0.180 270 T C 0.300 174.891 174.700 -0.182 0.000 0.683 270 T CA -0.471 61.514 62.100 -0.191 0.000 1.735 270 T CB -0.032 68.729 68.868 -0.177 0.000 3.036 270 T HN 0.417 nan 8.240 nan 0.000 0.399 271 R N 2.775 123.178 120.500 -0.161 0.000 2.340 271 R HA 0.378 4.717 4.340 -0.001 0.000 0.300 271 R C -2.667 173.507 176.300 -0.209 0.000 1.069 271 R CA -2.093 53.890 56.100 -0.194 0.000 0.984 271 R CB 0.381 30.590 30.300 -0.152 0.000 1.003 271 R HN 0.311 nan 8.270 nan 0.000 0.459 272 P HA -0.102 nan 4.420 nan 0.000 0.266 272 P C 0.405 177.555 177.300 -0.249 0.000 1.195 272 P CA 0.097 62.989 63.100 -0.347 0.000 0.768 272 P CB 0.549 31.723 31.700 -0.877 0.000 0.838 273 I N 2.687 123.185 120.570 -0.119 0.000 2.584 273 I HA -0.079 4.090 4.170 -0.001 0.000 0.255 273 I C 1.094 177.197 176.117 -0.024 0.000 1.145 273 I CA 0.926 62.190 61.300 -0.060 0.000 1.462 273 I CB -0.163 37.826 38.000 -0.019 0.000 1.102 273 I HN 0.348 nan 8.210 nan 0.000 0.433 274 K N 2.401 122.824 120.400 0.038 0.000 3.419 274 K HA -0.013 4.306 4.320 -0.001 0.000 0.279 274 K C 0.168 176.806 176.600 0.064 0.000 0.665 274 K CA 0.363 56.711 56.287 0.102 0.000 0.965 274 K CB -0.812 31.839 32.500 0.251 0.000 0.968 274 K HN 0.577 nan 8.250 nan 0.000 0.403 302 E N 0.582 120.778 120.200 -0.005 0.000 2.384 302 E HA 0.010 4.359 4.350 -0.001 0.000 0.266 302 E C 0.957 177.553 176.600 -0.007 0.000 1.012 302 E CA 0.539 56.935 56.400 -0.006 0.000 0.901 302 E CB 0.517 30.211 29.700 -0.010 0.000 0.967 302 E HN 0.696 nan 8.360 nan 0.000 0.435 303 N N 3.462 122.159 118.700 -0.005 0.000 2.459 303 N HA -0.069 4.670 4.740 -0.001 0.000 0.181 303 N C 0.302 175.806 175.510 -0.011 0.000 1.046 303 N CA 0.553 53.601 53.050 -0.003 0.000 0.904 303 N CB 0.100 38.589 38.487 0.003 0.000 0.964 303 N HN 0.185 nan 8.380 nan 0.000 0.444 304 L N 0.212 121.425 121.223 -0.017 0.000 2.331 304 L HA 0.477 4.816 4.340 -0.001 0.000 0.275 304 L C -0.387 176.457 176.870 -0.043 0.000 1.022 304 L CA -0.879 53.943 54.840 -0.029 0.000 0.812 304 L CB 1.818 43.862 42.059 -0.025 0.000 1.257 304 L HN 0.187 nan 8.230 nan 0.000 0.435 305 M N 3.410 122.970 119.600 -0.067 0.000 2.326 305 M HA 0.554 5.033 4.480 -0.001 0.000 0.306 305 M C -1.664 174.581 176.300 -0.092 0.000 1.054 305 M CA -0.420 54.830 55.300 -0.082 0.000 0.922 305 M CB 2.088 34.620 32.600 -0.113 0.000 1.632 305 M HN 0.487 nan 8.290 nan 0.000 0.436 306 I N 5.144 125.671 120.570 -0.073 0.000 2.339 306 I HA 0.478 4.648 4.170 -0.001 0.000 0.290 306 I C -0.955 175.120 176.117 -0.070 0.000 0.994 306 I CA -0.883 60.377 61.300 -0.066 0.000 1.191 306 I CB 1.744 39.717 38.000 -0.046 0.000 1.343 306 I HN 0.392 nan 8.210 nan 0.000 0.458 307 V N 5.053 124.921 119.914 -0.075 0.000 2.604 307 V HA 0.293 4.413 4.120 -0.001 0.000 0.305 307 V C -0.386 175.678 176.094 -0.050 0.000 1.043 307 V CA -0.645 61.614 62.300 -0.068 0.000 0.888 307 V CB 2.307 34.078 31.823 -0.086 0.000 0.995 307 V HN 0.652 nan 8.190 nan 0.000 0.429 308 D N 3.543 123.918 120.400 -0.043 0.000 2.280 308 D HA 0.270 4.909 4.640 -0.001 0.000 0.243 308 D C 0.834 177.115 176.300 -0.031 0.000 1.129 308 D CA -0.251 53.727 54.000 -0.038 0.000 0.848 308 D CB 1.836 42.611 40.800 -0.042 0.000 1.107 308 D HN 0.450 nan 8.370 nan 0.000 0.471 309 L N 3.225 124.434 121.223 -0.023 0.000 2.549 309 L HA -0.023 4.316 4.340 -0.001 0.000 0.229 309 L C 2.004 178.868 176.870 -0.009 0.000 1.158 309 L CA 0.630 55.463 54.840 -0.011 0.000 0.842 309 L CB -0.092 41.965 42.059 -0.004 0.000 0.952 309 L HN 0.448 nan 8.230 nan 0.000 0.452 310 M N -1.667 117.921 119.600 -0.020 0.000 2.333 310 M HA 0.063 4.543 4.480 -0.001 0.000 0.257 310 M C 1.858 178.128 176.300 -0.049 0.000 1.078 310 M CA -0.028 55.254 55.300 -0.029 0.000 1.005 310 M CB 0.395 32.966 32.600 -0.050 0.000 1.444 310 M HN 0.028 nan 8.290 nan 0.000 0.496 311 R N 1.902 122.376 120.500 -0.044 0.000 2.083 311 R HA -0.110 4.229 4.340 -0.001 0.000 0.237 311 R C 1.704 177.977 176.300 -0.045 0.000 1.137 311 R CA 1.957 58.028 56.100 -0.048 0.000 0.951 311 R CB -0.764 29.511 30.300 -0.042 0.000 0.851 311 R HN 0.369 nan 8.270 nan 0.000 0.434 312 N N -0.101 118.578 118.700 -0.034 0.000 2.120 312 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 312 N C 0.788 176.276 175.510 -0.036 0.000 1.024 312 N CA 1.737 54.769 53.050 -0.030 0.000 0.852 312 N CB -0.175 38.301 38.487 -0.018 0.000 1.003 312 N HN 0.271 nan 8.380 nan 0.000 0.424 313 D N 1.067 121.444 120.400 -0.038 0.000 2.104 313 D HA -0.119 4.520 4.640 -0.001 0.000 0.194 313 D C 2.054 178.310 176.300 -0.073 0.000 0.994 313 D CA 0.631 54.603 54.000 -0.048 0.000 0.830 313 D CB -0.222 40.553 40.800 -0.040 0.000 0.959 313 D HN 0.306 nan 8.370 nan 0.000 0.452 314 I N 0.929 121.448 120.570 -0.085 0.000 2.315 314 I HA -0.107 4.062 4.170 -0.001 0.000 0.248 314 I C 2.515 178.584 176.117 -0.081 0.000 1.117 314 I CA 0.971 62.210 61.300 -0.102 0.000 1.404 314 I CB -1.545 36.388 38.000 -0.112 0.000 1.071 314 I HN -0.022 nan 8.210 nan 0.000 0.419 315 G N 0.296 109.058 108.800 -0.064 0.000 2.448 315 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 315 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 315 G C 1.924 176.794 174.900 -0.050 0.000 1.127 315 G CA 0.259 45.328 45.100 -0.052 0.000 0.766 315 G HN 0.298 nan 8.290 nan 0.000 0.552 316 R N -0.186 120.283 120.500 -0.053 0.000 2.189 316 R HA 0.029 4.368 4.340 -0.001 0.000 0.218 316 R C 2.200 178.465 176.300 -0.058 0.000 1.074 316 R CA 1.308 57.379 56.100 -0.049 0.000 0.991 316 R CB 0.085 30.357 30.300 -0.047 0.000 0.883 316 R HN 0.437 nan 8.270 nan 0.000 0.457 317 V N -3.659 116.212 119.914 -0.070 0.000 3.635 317 V HA 0.417 4.537 4.120 -0.001 0.000 0.266 317 V C 0.837 176.888 176.094 -0.072 0.000 1.316 317 V CA 0.051 62.305 62.300 -0.075 0.000 1.060 317 V CB 0.151 31.918 31.823 -0.094 0.000 0.820 317 V HN 0.108 nan 8.190 nan 0.000 0.447 318 A N 0.835 123.613 122.820 -0.071 0.000 2.296 318 A HA 0.613 4.932 4.320 -0.001 0.000 0.264 318 A C 0.277 177.828 177.584 -0.054 0.000 1.097 318 A CA -0.222 51.776 52.037 -0.066 0.000 0.811 318 A CB 0.471 19.431 19.000 -0.067 0.000 1.072 318 A HN 0.291 nan 8.150 nan 0.000 0.495 319 V N 1.234 121.118 119.914 -0.050 0.000 2.599 319 V HA 0.265 4.384 4.120 -0.001 0.000 0.300 319 V C 1.226 177.298 176.094 -0.037 0.000 1.034 319 V CA 0.238 62.513 62.300 -0.041 0.000 1.115 319 V CB -0.065 31.736 31.823 -0.037 0.000 0.934 319 V HN 1.101 nan 8.190 nan 0.000 0.485 320 A N 4.609 127.409 122.820 -0.033 0.000 2.565 320 A HA 0.448 4.767 4.320 -0.001 0.000 0.237 320 A C 1.637 179.205 177.584 -0.027 0.000 1.053 320 A CA 0.567 52.586 52.037 -0.029 0.000 0.755 320 A CB -0.576 18.408 19.000 -0.026 0.000 0.980 320 A HN 2.263 nan 8.150 nan 0.000 0.506 321 G N 1.183 109.967 108.800 -0.026 0.000 2.184 321 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.264 321 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.264 321 G C 1.036 175.921 174.900 -0.026 0.000 0.975 321 G CA 1.253 46.339 45.100 -0.024 0.000 0.642 321 G HN 2.132 nan 8.290 nan 0.000 0.536 322 S N -1.021 114.661 115.700 -0.030 0.000 2.575 322 S HA 0.530 4.999 4.470 -0.001 0.000 0.215 322 S C 0.793 175.372 174.600 -0.035 0.000 0.966 322 S CA 0.455 58.636 58.200 -0.031 0.000 0.911 322 S CB 0.807 63.986 63.200 -0.034 0.000 0.780 322 S HN 0.744 nan 8.310 nan 0.000 0.514 323 V N 3.388 123.280 119.914 -0.037 0.000 2.555 323 V HA 0.351 4.470 4.120 -0.001 0.000 0.286 323 V C -0.036 176.036 176.094 -0.036 0.000 1.044 323 V CA -0.158 62.117 62.300 -0.041 0.000 1.026 323 V CB 0.713 32.509 31.823 -0.045 0.000 0.981 323 V HN 0.363 nan 8.190 nan 0.000 0.480 324 K N 4.248 124.626 120.400 -0.038 0.000 2.375 324 K HA 0.806 5.125 4.320 -0.001 0.000 0.249 324 K C -0.913 175.666 176.600 -0.035 0.000 0.942 324 K CA -0.636 55.632 56.287 -0.032 0.000 0.806 324 K CB 2.477 34.961 32.500 -0.026 0.000 1.227 324 K HN 0.539 nan 8.250 nan 0.000 0.430 325 V N -1.738 118.158 119.914 -0.031 0.000 3.007 325 V HA 0.623 4.742 4.120 -0.001 0.000 0.311 325 V C -2.615 173.463 176.094 -0.025 0.000 1.120 325 V CA -2.174 60.107 62.300 -0.032 0.000 0.980 325 V CB 1.670 33.472 31.823 -0.035 0.000 1.033 325 V HN 0.586 nan 8.190 nan 0.000 0.429 326 P HA 0.335 nan 4.420 nan 0.000 0.272 326 P C -0.571 176.719 177.300 -0.016 0.000 1.240 326 P CA -0.092 62.998 63.100 -0.017 0.000 0.791 326 P CB 0.588 32.278 31.700 -0.016 0.000 0.978 327 E N 0.220 120.413 120.200 -0.012 0.000 2.344 327 E HA 0.232 4.581 4.350 -0.001 0.000 0.270 327 E C -0.305 176.288 176.600 -0.011 0.000 1.021 327 E CA 0.214 56.608 56.400 -0.011 0.000 0.887 327 E CB 0.009 29.704 29.700 -0.008 0.000 0.997 327 E HN 0.288 nan 8.360 nan 0.000 0.429 341 V N 0.343 120.263 119.914 0.010 0.000 3.661 341 V HA 0.150 4.269 4.120 -0.001 0.000 0.271 341 V C 0.745 176.836 176.094 -0.005 0.000 1.315 341 V CA 0.731 63.044 62.300 0.022 0.000 1.072 341 V CB 1.348 33.199 31.823 0.046 0.000 0.830 341 V HN 0.671 nan 8.190 nan 0.000 0.443 342 S N -0.571 115.113 115.700 -0.026 0.000 2.634 342 S HA 0.312 4.781 4.470 -0.001 0.000 0.296 342 S C 1.353 175.917 174.600 -0.060 0.000 1.104 342 S CA 0.318 58.483 58.200 -0.059 0.000 0.920 342 S CB 1.999 65.160 63.200 -0.065 0.000 1.111 342 S HN 0.437 nan 8.310 nan 0.000 0.493 343 T N 0.838 115.347 114.554 -0.075 0.000 2.915 343 T HA 0.205 4.554 4.350 -0.001 0.000 0.269 343 T C 0.630 175.293 174.700 -0.061 0.000 1.071 343 T CA 0.934 62.996 62.100 -0.062 0.000 1.132 343 T CB -0.532 68.296 68.868 -0.067 0.000 0.878 343 T HN 0.515 nan 8.240 nan 0.000 0.479 344 I N 1.121 121.647 120.570 -0.074 0.000 2.533 344 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 344 I C -0.915 175.158 176.117 -0.074 0.000 1.056 344 I CA -0.838 60.419 61.300 -0.073 0.000 1.057 344 I CB 2.616 40.564 38.000 -0.086 0.000 1.240 344 I HN -0.026 nan 8.210 nan 0.000 0.423 345 T N 4.444 118.962 114.554 -0.061 0.000 2.863 345 T HA 0.888 5.237 4.350 -0.001 0.000 0.285 345 T C -0.430 174.236 174.700 -0.057 0.000 1.009 345 T CA -0.623 61.443 62.100 -0.057 0.000 0.989 345 T CB 2.234 71.078 68.868 -0.040 0.000 1.004 345 T HN 0.771 nan 8.240 nan 0.000 0.455 346 A N 2.034 124.818 122.820 -0.061 0.000 2.557 346 A HA 0.779 5.099 4.320 -0.001 0.000 0.292 346 A C -1.875 175.675 177.584 -0.056 0.000 1.139 346 A CA -0.897 51.105 52.037 -0.058 0.000 0.665 346 A CB 1.374 20.332 19.000 -0.070 0.000 1.285 346 A HN 0.537 nan 8.150 nan 0.000 0.433 347 Q N 0.125 119.893 119.800 -0.052 0.000 2.337 347 Q HA 0.469 4.808 4.340 -0.001 0.000 0.266 347 Q C -1.386 174.581 176.000 -0.056 0.000 1.023 347 Q CA -0.798 54.976 55.803 -0.049 0.000 0.829 347 Q CB 2.237 30.952 28.738 -0.038 0.000 1.306 347 Q HN 0.665 nan 8.270 nan 0.000 0.449 348 L N 4.652 125.841 121.223 -0.058 0.000 2.360 348 L HA 0.294 4.633 4.340 -0.001 0.000 0.276 348 L C -2.331 174.504 176.870 -0.058 0.000 1.121 348 L CA -1.086 53.716 54.840 -0.064 0.000 0.845 348 L CB 0.404 42.425 42.059 -0.063 0.000 1.143 348 L HN 0.325 nan 8.230 nan 0.000 0.452 349 P HA 0.066 nan 4.420 nan 0.000 0.267 349 P C -0.019 177.239 177.300 -0.070 0.000 1.200 349 P CA -0.099 62.965 63.100 -0.061 0.000 0.772 349 P CB 0.529 32.191 31.700 -0.064 0.000 0.855 350 E N 1.436 121.601 120.200 -0.059 0.000 2.130 350 E HA -0.263 4.087 4.350 -0.001 0.000 0.196 350 E C 1.285 177.828 176.600 -0.096 0.000 0.998 350 E CA 1.610 57.975 56.400 -0.059 0.000 0.806 350 E CB -0.703 28.973 29.700 -0.039 0.000 0.738 350 E HN 0.535 nan 8.360 nan 0.000 0.459 351 Q N 0.225 119.963 119.800 -0.103 0.000 2.451 351 Q HA 0.185 4.524 4.340 -0.001 0.000 0.206 351 Q C 0.168 176.035 176.000 -0.221 0.000 0.947 351 Q CA 0.402 56.123 55.803 -0.136 0.000 0.937 351 Q CB 0.172 28.856 28.738 -0.091 0.000 1.025 351 Q HN 0.232 nan 8.270 nan 0.000 0.511 352 L N 0.609 121.699 121.223 -0.221 0.000 2.360 352 L HA 0.392 4.732 4.340 -0.001 0.000 0.271 352 L C -0.184 176.475 176.870 -0.352 0.000 1.057 352 L CA -0.810 53.886 54.840 -0.240 0.000 0.803 352 L CB 1.032 43.012 42.059 -0.132 0.000 1.207 352 L HN 0.203 nan 8.230 nan 0.000 0.445 353 H N -0.265 118.782 119.070 -0.039 0.000 2.559 353 H HA 0.314 4.869 4.556 -0.001 0.000 0.343 353 H C 0.704 175.996 175.328 -0.059 0.000 1.209 353 H CA -0.120 55.909 56.048 -0.032 0.000 1.287 353 H CB 1.562 31.310 29.762 -0.023 0.000 1.650 353 H HN 0.722 nan 8.280 nan 0.000 0.567 354 A N 0.598 123.479 122.820 0.101 0.000 1.972 354 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 354 A C 2.168 179.716 177.584 -0.060 0.000 1.169 354 A CA 1.906 53.936 52.037 -0.012 0.000 0.635 354 A CB -1.035 17.953 19.000 -0.020 0.000 0.810 354 A HN 0.725 nan 8.150 nan 0.000 0.446 355 S N 0.039 115.725 115.700 -0.024 0.000 2.474 355 S HA -0.138 4.331 4.470 -0.001 0.000 0.235 355 S C 1.196 175.714 174.600 -0.138 0.000 0.997 355 S CA 1.138 59.272 58.200 -0.111 0.000 0.949 355 S CB -0.377 62.776 63.200 -0.078 0.000 0.766 355 S HN 0.576 nan 8.310 nan 0.000 0.517 356 D N 1.682 122.038 120.400 -0.074 0.000 2.149 356 D HA -0.023 4.617 4.640 -0.001 0.000 0.201 356 D C 1.914 178.119 176.300 -0.159 0.000 0.972 356 D CA 0.891 54.825 54.000 -0.110 0.000 0.835 356 D CB -0.361 40.396 40.800 -0.071 0.000 0.966 356 D HN 0.426 nan 8.370 nan 0.000 0.476 357 L N 1.000 122.137 121.223 -0.144 0.000 2.083 357 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 357 L C 2.086 178.832 176.870 -0.207 0.000 1.083 357 L CA 1.256 55.995 54.840 -0.168 0.000 0.752 357 L CB -0.708 41.256 42.059 -0.159 0.000 0.899 357 L HN -0.048 nan 8.230 nan 0.000 0.433 358 L N -0.004 121.081 121.223 -0.230 0.000 2.017 358 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 358 L C 2.783 179.516 176.870 -0.228 0.000 1.073 358 L CA 2.063 56.762 54.840 -0.236 0.000 0.745 358 L CB -0.811 41.038 42.059 -0.351 0.000 0.894 358 L HN 0.413 nan 8.230 nan 0.000 0.432 359 R N -0.404 119.861 120.500 -0.391 0.000 2.094 359 R HA -0.213 4.126 4.340 -0.001 0.000 0.239 359 R C 2.111 178.157 176.300 -0.423 0.000 1.137 359 R CA 1.744 57.437 56.100 -0.679 0.000 0.943 359 R CB -0.565 29.315 30.300 -0.700 0.000 0.850 359 R HN 0.509 nan 8.270 nan 0.000 0.433 360 A N -0.002 122.669 122.820 -0.249 0.000 2.070 360 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 360 A C 1.951 179.493 177.584 -0.070 0.000 1.159 360 A CA 1.691 53.641 52.037 -0.145 0.000 0.656 360 A CB -0.329 18.596 19.000 -0.124 0.000 0.800 360 A HN 0.553 nan 8.150 nan 0.000 0.453 361 A N -2.450 120.348 122.820 -0.037 0.000 2.390 361 A HA 0.530 4.850 4.320 -0.001 0.000 0.232 361 A C 0.165 177.902 177.584 0.255 0.000 1.233 361 A CA -0.385 51.684 52.037 0.052 0.000 0.907 361 A CB -0.100 18.838 19.000 -0.105 0.000 0.967 361 A HN 0.356 nan 8.150 nan 0.000 0.512 362 F N 2.325 122.327 119.950 0.086 0.000 2.408 362 F HA 0.538 5.064 4.527 -0.001 0.000 0.344 362 F C -2.177 173.668 175.800 0.075 0.000 1.112 362 F CA -2.354 55.725 58.000 0.131 0.000 1.096 362 F CB 1.635 40.715 39.000 0.135 0.000 1.129 362 F HN 0.007 nan 8.300 nan 0.000 0.486 363 P HA 0.223 nan 4.420 nan 0.000 0.276 363 P C -0.512 176.470 177.300 -0.529 0.000 1.252 363 P CA -0.398 61.929 63.100 -1.288 0.000 0.802 363 P CB 0.767 31.713 31.700 -1.257 0.000 1.035 364 G N 0.131 108.592 108.800 -0.566 0.000 2.272 364 G HA2 0.177 4.136 3.960 -0.001 0.000 0.247 364 G HA3 0.177 4.136 3.960 -0.001 0.000 0.247 364 G C 1.415 176.269 174.900 -0.076 0.000 1.272 364 G CA 0.133 45.130 45.100 -0.171 0.000 0.921 364 G HN 0.602 nan 8.290 nan 0.000 0.495 365 G N 1.337 110.153 108.800 0.026 0.000 2.462 365 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 365 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 365 G C 2.048 176.943 174.900 -0.008 0.000 1.121 365 G CA 1.499 46.601 45.100 0.004 0.000 0.758 365 G HN 1.035 nan 8.290 nan 0.000 0.559 366 S N 0.541 116.234 115.700 -0.010 0.000 2.522 366 S HA 0.047 4.516 4.470 -0.001 0.000 0.227 366 S C 1.667 176.233 174.600 -0.057 0.000 0.986 366 S CA 0.934 59.118 58.200 -0.026 0.000 0.929 366 S CB -0.153 63.034 63.200 -0.021 0.000 0.769 366 S HN 0.556 nan 8.310 nan 0.000 0.529 367 I N 0.080 120.593 120.570 -0.095 0.000 3.936 367 I HA 0.409 4.578 4.170 -0.001 0.000 0.330 367 I C 1.023 177.108 176.117 -0.053 0.000 1.509 367 I CA -0.107 61.121 61.300 -0.120 0.000 1.126 367 I CB -0.105 37.735 38.000 -0.266 0.000 1.115 367 I HN 0.263 nan 8.210 nan 0.000 0.424 368 T N -2.359 112.190 114.554 -0.009 0.000 3.311 368 T HA 0.810 5.159 4.350 -0.001 0.000 0.239 368 T C 1.034 175.747 174.700 0.021 0.000 0.976 368 T CA 0.431 62.552 62.100 0.035 0.000 1.283 368 T CB 0.039 68.940 68.868 0.054 0.000 1.113 368 T HN 0.736 nan 8.240 nan 0.000 0.392 369 G N 0.834 109.642 108.800 0.013 0.000 2.339 369 G HA2 0.531 4.490 3.960 -0.001 0.000 0.275 369 G HA3 0.531 4.490 3.960 -0.001 0.000 0.275 369 G C -1.842 173.072 174.900 0.023 0.000 1.323 369 G CA -0.261 44.850 45.100 0.018 0.000 0.927 369 G HN 1.194 nan 8.290 nan 0.000 0.486 370 A N 0.249 123.094 122.820 0.042 0.000 2.459 370 A HA 0.901 5.220 4.320 -0.001 0.000 0.296 370 A C -3.057 174.567 177.584 0.067 0.000 1.039 370 A CA -1.206 50.870 52.037 0.064 0.000 0.698 370 A CB 2.044 21.106 19.000 0.103 0.000 1.261 370 A HN 0.633 nan 8.150 nan 0.000 0.405 371 P HA 0.110 nan 4.420 nan 0.000 0.271 371 P C 0.625 177.923 177.300 -0.003 0.000 1.216 371 P CA -0.167 62.946 63.100 0.021 0.000 0.776 371 P CB 0.927 32.631 31.700 0.007 0.000 0.881 372 K N 1.973 122.375 120.400 0.002 0.000 2.020 372 K HA -0.127 4.192 4.320 -0.001 0.000 0.212 372 K C 1.628 178.220 176.600 -0.012 0.000 1.050 372 K CA 1.791 58.077 56.287 -0.003 0.000 0.929 372 K CB -0.539 31.959 32.500 -0.003 0.000 0.714 372 K HN 0.119 nan 8.250 nan 0.000 0.443 373 V N 1.179 121.084 119.914 -0.015 0.000 2.287 373 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 373 V C 2.540 178.610 176.094 -0.040 0.000 1.053 373 V CA 2.134 64.422 62.300 -0.020 0.000 1.027 373 V CB -0.560 31.253 31.823 -0.015 0.000 0.646 373 V HN 0.366 nan 8.190 nan 0.000 0.447 374 R N 0.894 121.360 120.500 -0.058 0.000 2.083 374 R HA -0.135 4.204 4.340 -0.001 0.000 0.237 374 R C 2.190 178.420 176.300 -0.117 0.000 1.137 374 R CA 2.003 58.041 56.100 -0.104 0.000 0.951 374 R CB -1.025 29.201 30.300 -0.125 0.000 0.851 374 R HN 0.459 nan 8.270 nan 0.000 0.434 375 A N 0.101 122.877 122.820 -0.075 0.000 1.940 375 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 375 A C 2.273 179.841 177.584 -0.027 0.000 1.176 375 A CA 1.857 53.859 52.037 -0.059 0.000 0.631 375 A CB -0.505 18.482 19.000 -0.021 0.000 0.814 375 A HN 0.428 nan 8.150 nan 0.000 0.446 376 M N -0.890 118.711 119.600 0.001 0.000 2.159 376 M HA -0.184 4.295 4.480 -0.001 0.000 0.263 376 M C 2.031 178.348 176.300 0.027 0.000 1.063 376 M CA 1.750 57.083 55.300 0.054 0.000 1.110 376 M CB -0.437 32.187 32.600 0.040 0.000 1.374 376 M HN 0.509 nan 8.290 nan 0.000 0.411 377 E N 0.528 120.711 120.200 -0.028 0.000 2.077 377 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 377 E C 1.867 178.430 176.600 -0.062 0.000 0.989 377 E CA 1.228 57.600 56.400 -0.046 0.000 0.800 377 E CB -0.196 29.456 29.700 -0.081 0.000 0.746 377 E HN 0.525 nan 8.360 nan 0.000 0.452 378 I N 0.927 121.424 120.570 -0.121 0.000 2.394 378 I HA -0.230 3.940 4.170 -0.001 0.000 0.251 378 I C 2.243 178.353 176.117 -0.012 0.000 1.136 378 I CA 0.754 61.991 61.300 -0.105 0.000 1.425 378 I CB -0.157 37.719 38.000 -0.207 0.000 1.079 378 I HN 0.104 nan 8.210 nan 0.000 0.425 379 I N 0.941 121.512 120.570 0.002 0.000 2.163 379 I HA -0.346 3.823 4.170 -0.001 0.000 0.243 379 I C 2.214 178.345 176.117 0.023 0.000 1.085 379 I CA 1.983 63.295 61.300 0.019 0.000 1.347 379 I CB -0.403 37.616 38.000 0.032 0.000 1.044 379 I HN 0.263 nan 8.210 nan 0.000 0.408 380 D N 0.398 120.821 120.400 0.039 0.000 2.224 380 D HA -0.231 4.408 4.640 -0.001 0.000 0.205 380 D C 2.110 178.427 176.300 0.029 0.000 0.965 380 D CA 0.890 54.916 54.000 0.042 0.000 0.852 380 D CB 0.059 40.892 40.800 0.056 0.000 0.947 380 D HN 0.352 nan 8.370 nan 0.000 0.494 381 E N -0.396 119.820 120.200 0.026 0.000 2.072 381 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 381 E C 1.843 178.466 176.600 0.040 0.000 0.982 381 E CA 0.688 57.110 56.400 0.037 0.000 0.803 381 E CB 0.056 29.788 29.700 0.054 0.000 0.755 381 E HN 0.376 nan 8.360 nan 0.000 0.453 382 L N 0.393 121.639 121.223 0.038 0.000 2.425 382 L HA 0.182 4.521 4.340 -0.001 0.000 0.215 382 L C 0.599 177.479 176.870 0.016 0.000 1.065 382 L CA 0.052 54.910 54.840 0.031 0.000 0.842 382 L CB 0.145 42.224 42.059 0.034 0.000 1.033 382 L HN -0.010 nan 8.230 nan 0.000 0.474 383 E N 1.459 121.663 120.200 0.007 0.000 2.290 383 E HA 0.037 4.387 4.350 -0.001 0.000 0.277 383 E C -1.622 174.971 176.600 -0.011 0.000 1.035 383 E CA -1.666 54.727 56.400 -0.012 0.000 0.873 383 E CB 1.068 30.747 29.700 -0.035 0.000 1.029 383 E HN 0.006 nan 8.360 nan 0.000 0.419 384 P HA -0.139 nan 4.420 nan 0.000 0.218 384 P C -0.259 177.031 177.300 -0.018 0.000 1.149 384 P CA 1.234 64.330 63.100 -0.007 0.000 0.817 384 P CB 0.397 32.095 31.700 -0.003 0.000 0.785 385 Q N -1.601 118.175 119.800 -0.039 0.000 2.416 385 Q HA 0.416 4.755 4.340 -0.001 0.000 0.279 385 Q C -0.085 175.887 176.000 -0.045 0.000 1.101 385 Q CA -0.759 55.014 55.803 -0.049 0.000 0.830 385 Q CB 1.506 30.192 28.738 -0.086 0.000 1.402 385 Q HN -0.120 nan 8.270 nan 0.000 0.445 386 R N 0.552 121.035 120.500 -0.028 0.000 2.734 386 R HA 0.117 4.456 4.340 -0.001 0.000 0.266 386 R C 0.718 177.010 176.300 -0.012 0.000 1.044 386 R CA 0.241 56.344 56.100 0.006 0.000 1.128 386 R CB 0.475 30.797 30.300 0.037 0.000 1.010 386 R HN 0.517 nan 8.270 nan 0.000 0.461 387 R N 1.737 122.249 120.500 0.020 0.000 2.153 387 R HA -0.084 4.255 4.340 -0.001 0.000 0.218 387 R C 0.545 176.913 176.300 0.114 0.000 1.072 387 R CA 0.930 57.048 56.100 0.030 0.000 0.990 387 R CB -0.279 29.939 30.300 -0.136 0.000 0.889 387 R HN 0.822 nan 8.270 nan 0.000 0.452 388 N N -0.926 117.852 118.700 0.130 0.000 1.241 388 N HA -0.367 4.372 4.740 -0.001 0.000 0.135 388 N C 0.862 176.465 175.510 0.155 0.000 0.723 388 N CA 1.516 54.630 53.050 0.107 0.000 0.950 388 N CB -1.166 37.337 38.487 0.026 0.000 1.215 388 N HN 0.243 nan 8.380 nan 0.000 0.520 389 A N -0.934 121.965 122.820 0.132 0.000 2.119 389 A HA 0.029 4.348 4.320 -0.001 0.000 0.216 389 A C 0.340 178.037 177.584 0.189 0.000 1.152 389 A CA 0.572 52.694 52.037 0.142 0.000 0.708 389 A CB -0.554 18.507 19.000 0.103 0.000 0.805 389 A HN 0.475 nan 8.150 nan 0.000 0.460 390 W N -1.350 119.961 121.300 0.017 0.000 2.266 390 W HA 0.338 4.997 4.660 -0.001 0.000 0.317 390 W C 0.506 177.004 176.519 -0.035 0.000 1.310 390 W CA 0.516 57.853 57.345 -0.012 0.000 1.207 390 W CB 0.186 29.621 29.460 -0.042 0.000 1.199 390 W HN 0.350 nan 8.180 nan 0.000 0.544 391 C N 4.313 123.131 119.300 -0.803 0.000 4.497 391 C HA -0.171 4.288 4.460 -0.001 0.000 0.268 391 C C 1.410 176.248 174.990 -0.254 0.000 1.343 391 C CA 0.747 59.337 59.018 -0.714 0.000 1.742 391 C CB -2.187 25.020 27.740 -0.888 0.000 1.450 391 C HN 1.029 nan 8.230 nan 0.000 0.733 392 G N -0.543 108.209 108.800 -0.081 0.000 2.975 392 G HA2 0.666 4.625 3.960 -0.001 0.000 0.159 392 G HA3 0.666 4.625 3.960 -0.001 0.000 0.159 392 G C -0.145 174.779 174.900 0.039 0.000 1.525 392 G CA 0.727 45.878 45.100 0.085 0.000 1.075 392 G HN 0.738 nan 8.290 nan 0.000 0.574 393 S N -1.406 114.456 115.700 0.270 0.000 2.550 393 S HA 0.582 5.051 4.470 -0.001 0.000 0.270 393 S C -1.145 173.636 174.600 0.301 0.000 1.145 393 S CA -0.370 57.966 58.200 0.226 0.000 0.852 393 S CB 1.840 65.242 63.200 0.337 0.000 1.119 393 S HN 0.448 nan 8.310 nan 0.000 0.465 394 I N 1.165 121.870 120.570 0.226 0.000 2.569 394 I HA 0.820 4.989 4.170 -0.001 0.000 0.296 394 I C 0.508 176.762 176.117 0.229 0.000 1.028 394 I CA -0.180 61.226 61.300 0.177 0.000 1.082 394 I CB 2.183 40.238 38.000 0.092 0.000 1.264 394 I HN 0.901 nan 8.210 nan 0.000 0.429 395 G N 3.831 112.768 108.800 0.228 0.000 2.325 395 G HA2 0.394 4.354 3.960 -0.001 0.000 0.295 395 G HA3 0.394 4.354 3.960 -0.001 0.000 0.295 395 G C -2.184 172.845 174.900 0.214 0.000 1.274 395 G CA -0.562 44.647 45.100 0.181 0.000 0.857 395 G HN 0.570 nan 8.290 nan 0.000 0.499 396 Y N -1.607 118.756 120.300 0.105 0.000 2.553 396 Y HA 0.859 5.408 4.550 -0.002 0.000 0.347 396 Y C -1.291 174.704 175.900 0.159 0.000 1.019 396 Y CA -1.868 56.276 58.100 0.073 0.000 1.032 396 Y CB 1.848 40.219 38.460 -0.148 0.000 1.284 396 Y HN 0.386 nan 8.280 nan 0.000 0.466 397 L N 2.994 124.437 121.223 0.366 0.000 2.366 397 L HA 0.425 4.764 4.340 -0.001 0.000 0.266 397 L C 0.285 177.323 176.870 0.280 0.000 1.010 397 L CA -0.214 54.772 54.840 0.244 0.000 0.879 397 L CB 1.316 43.449 42.059 0.123 0.000 1.228 397 L HN 0.813 nan 8.230 nan 0.000 0.439 398 S N 1.342 117.266 115.700 0.374 0.000 2.572 398 S HA 0.173 4.642 4.470 -0.001 0.000 0.279 398 S C 1.406 175.999 174.600 -0.011 0.000 1.341 398 S CA -0.142 58.125 58.200 0.111 0.000 1.043 398 S CB 0.326 63.657 63.200 0.218 0.000 0.887 398 S HN 0.399 nan 8.310 nan 0.000 0.516 399 F N 2.445 122.351 119.950 -0.073 0.000 2.250 399 F HA -0.081 4.445 4.527 -0.001 0.000 0.301 399 F C 2.591 178.380 175.800 -0.020 0.000 1.077 399 F CA 0.819 58.775 58.000 -0.074 0.000 1.348 399 F CB -1.177 37.723 39.000 -0.166 0.000 1.040 399 F HN 0.843 nan 8.300 nan 0.000 0.509 400 C N -1.250 118.166 119.300 0.192 0.000 2.511 400 C HA 0.551 5.010 4.460 -0.001 0.000 0.277 400 C C 2.176 177.326 174.990 0.266 0.000 1.451 400 C CA 0.211 59.339 59.018 0.184 0.000 1.735 400 C CB -0.872 27.007 27.740 0.232 0.000 1.704 400 C HN 0.727 nan 8.230 nan 0.000 0.571 401 G N 0.760 109.703 108.800 0.238 0.000 2.254 401 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.225 401 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.225 401 G C -0.170 174.841 174.900 0.185 0.000 1.003 401 G CA 0.123 45.364 45.100 0.234 0.000 0.622 401 G HN 0.538 nan 8.290 nan 0.000 0.507 402 N N 0.365 119.181 118.700 0.194 0.000 2.399 402 N HA 0.655 5.394 4.740 -0.001 0.000 0.250 402 N C 0.150 175.747 175.510 0.144 0.000 1.272 402 N CA 0.423 53.545 53.050 0.121 0.000 0.928 402 N CB 0.774 39.337 38.487 0.127 0.000 1.158 402 N HN 0.587 nan 8.380 nan 0.000 0.463 403 M N 0.347 119.952 119.600 0.009 0.000 2.484 403 M HA 0.338 4.817 4.480 -0.001 0.000 0.289 403 M C -2.066 174.009 176.300 -0.375 0.000 1.206 403 M CA -0.612 54.576 55.300 -0.186 0.000 0.892 403 M CB 2.061 34.578 32.600 -0.138 0.000 1.712 403 M HN 0.344 nan 8.290 nan 0.000 0.462 404 D N 1.725 121.646 120.400 -0.798 0.000 2.947 404 D HA 0.665 5.304 4.640 -0.001 0.000 0.224 404 D C -1.688 174.385 176.300 -0.377 0.000 1.230 404 D CA 0.355 54.041 54.000 -0.524 0.000 0.871 404 D CB 2.408 42.990 40.800 -0.363 0.000 1.671 404 D HN 0.744 nan 8.370 nan 0.000 0.507 405 T N -0.913 113.563 114.554 -0.129 0.000 2.894 405 T HA 0.733 5.082 4.350 -0.001 0.000 0.309 405 T C -0.267 174.450 174.700 0.030 0.000 1.208 405 T CA -0.814 61.302 62.100 0.026 0.000 1.016 405 T CB 1.297 70.244 68.868 0.133 0.000 1.192 405 T HN 0.269 nan 8.240 nan 0.000 0.491 406 S N 0.932 116.694 115.700 0.104 0.000 2.718 406 S HA 0.795 5.264 4.470 -0.001 0.000 0.300 406 S C -0.381 174.216 174.600 -0.005 0.000 1.117 406 S CA -1.098 57.112 58.200 0.018 0.000 1.002 406 S CB 0.527 63.825 63.200 0.164 0.000 1.092 406 S HN 0.763 nan 8.310 nan 0.000 0.542 407 I N 1.765 122.277 120.570 -0.097 0.000 2.336 407 I HA 0.246 4.415 4.170 -0.001 0.000 0.292 407 I C 0.457 176.467 176.117 -0.178 0.000 0.991 407 I CA -0.581 60.583 61.300 -0.228 0.000 1.227 407 I CB 1.757 39.586 38.000 -0.285 0.000 1.366 407 I HN 0.856 nan 8.210 nan 0.000 0.466 408 T N 4.912 119.340 114.554 -0.211 0.000 4.058 408 T HA 0.401 4.750 4.350 -0.001 0.000 0.252 408 T C 0.271 174.771 174.700 -0.334 0.000 1.264 408 T CA -0.677 61.328 62.100 -0.158 0.000 1.094 408 T CB -1.170 67.658 68.868 -0.067 0.000 1.316 408 T HN 0.455 nan 8.240 nan 0.000 0.872 409 I N -1.881 118.502 120.570 -0.312 0.000 3.269 409 I HA 0.366 4.535 4.170 -0.001 0.000 0.287 409 I C 0.786 176.934 176.117 0.051 0.000 1.152 409 I CA -1.230 59.919 61.300 -0.251 0.000 1.263 409 I CB 0.229 38.152 38.000 -0.128 0.000 1.439 409 I HN 0.269 nan 8.210 nan 0.000 0.637 410 R N 0.456 121.090 120.500 0.224 0.000 3.301 410 R HA -0.143 4.196 4.340 -0.001 0.000 0.249 410 R C -0.807 175.609 176.300 0.193 0.000 0.964 410 R CA 0.706 56.921 56.100 0.192 0.000 0.653 410 R CB -2.416 27.953 30.300 0.116 0.000 1.043 410 R HN 0.816 nan 8.270 nan 0.000 0.454 411 T N 1.036 115.767 114.554 0.295 0.000 2.848 411 T HA 0.601 4.950 4.350 -0.001 0.000 0.285 411 T C -0.072 174.803 174.700 0.292 0.000 0.995 411 T CA -0.700 61.555 62.100 0.259 0.000 0.970 411 T CB 1.729 70.722 68.868 0.209 0.000 0.976 411 T HN 0.039 nan 8.240 nan 0.000 0.441 412 L N 2.332 123.695 121.223 0.233 0.000 2.331 412 L HA 0.635 4.974 4.340 -0.001 0.000 0.275 412 L C 0.518 177.535 176.870 0.244 0.000 1.022 412 L CA -0.446 54.546 54.840 0.253 0.000 0.812 412 L CB 1.729 43.929 42.059 0.235 0.000 1.257 412 L HN 0.561 nan 8.230 nan 0.000 0.435 413 T N 1.769 116.514 114.554 0.319 0.000 2.786 413 T HA 0.747 5.096 4.350 -0.001 0.000 0.283 413 T C -0.520 174.404 174.700 0.372 0.000 0.992 413 T CA -0.546 61.738 62.100 0.306 0.000 0.954 413 T CB 1.389 70.452 68.868 0.326 0.000 0.934 413 T HN 0.649 nan 8.240 nan 0.000 0.440 414 A N 4.438 127.421 122.820 0.271 0.000 2.291 414 A HA 0.821 5.140 4.320 -0.001 0.000 0.311 414 A C -0.560 177.249 177.584 0.375 0.000 1.224 414 A CA -0.673 51.558 52.037 0.322 0.000 0.821 414 A CB 0.346 19.418 19.000 0.120 0.000 1.172 414 A HN 0.864 nan 8.150 nan 0.000 0.494 415 I N 1.938 122.771 120.570 0.439 0.000 2.500 415 I HA 0.216 4.385 4.170 -0.001 0.000 0.286 415 I C -0.322 175.940 176.117 0.241 0.000 1.063 415 I CA -0.752 60.743 61.300 0.325 0.000 1.062 415 I CB 1.712 39.893 38.000 0.301 0.000 1.223 415 I HN 0.898 nan 8.210 nan 0.000 0.435 416 N N 4.698 123.501 118.700 0.173 0.000 2.699 416 N HA -0.238 4.501 4.740 -0.001 0.000 0.256 416 N C 1.005 176.434 175.510 -0.134 0.000 0.993 416 N CA 0.712 53.785 53.050 0.039 0.000 0.759 416 N CB -0.563 37.953 38.487 0.048 0.000 0.906 416 N HN 1.193 nan 8.380 nan 0.000 0.541 417 G N -1.383 107.134 108.800 -0.471 0.000 2.205 417 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.261 417 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.261 417 G C -0.236 174.308 174.900 -0.594 0.000 0.980 417 G CA 0.443 44.972 45.100 -0.952 0.000 0.632 417 G HN 0.472 nan 8.290 nan 0.000 0.533 418 Q N 0.054 119.779 119.800 -0.124 0.000 2.282 418 Q HA 0.747 5.086 4.340 -0.001 0.000 0.260 418 Q C -0.373 175.700 176.000 0.121 0.000 0.964 418 Q CA -0.632 55.153 55.803 -0.030 0.000 0.880 418 Q CB 2.763 31.576 28.738 0.124 0.000 1.286 418 Q HN 0.553 nan 8.270 nan 0.000 0.445 419 I N 1.845 122.354 120.570 -0.102 0.000 2.608 419 I HA 0.538 4.707 4.170 -0.001 0.000 0.295 419 I C -1.585 174.412 176.117 -0.201 0.000 1.049 419 I CA -1.089 60.219 61.300 0.014 0.000 1.063 419 I CB 1.303 39.405 38.000 0.170 0.000 1.248 419 I HN 0.451 nan 8.210 nan 0.000 0.424 420 F N 5.946 126.157 119.950 0.435 0.000 2.520 420 F HA 0.517 5.044 4.527 -0.001 0.000 0.322 420 F C -0.250 175.755 175.800 0.341 0.000 1.103 420 F CA -0.655 57.600 58.000 0.425 0.000 0.926 420 F CB 1.693 40.837 39.000 0.241 0.000 1.154 420 F HN 0.300 nan 8.300 nan 0.000 0.453 421 C N 2.192 121.737 119.300 0.409 0.000 2.397 421 C HA 0.791 5.250 4.460 -0.001 0.000 0.325 421 C C -0.526 174.386 174.990 -0.131 0.000 1.201 421 C CA -0.243 58.821 59.018 0.076 0.000 1.377 421 C CB 0.192 27.756 27.740 -0.293 0.000 2.038 421 C HN 0.862 nan 8.230 nan 0.000 0.457 422 S N 2.607 118.024 115.700 -0.471 0.000 2.621 422 S HA 0.964 5.433 4.470 -0.001 0.000 0.302 422 S C -0.525 173.642 174.600 -0.721 0.000 1.093 422 S CA -0.472 57.166 58.200 -0.936 0.000 1.017 422 S CB 1.765 63.792 63.200 -1.954 0.000 1.077 422 S HN 1.225 nan 8.310 nan 0.000 0.517 423 A N 0.587 123.035 122.820 -0.620 0.000 2.547 423 A HA 0.894 5.213 4.320 -0.001 0.000 0.297 423 A C -0.223 177.264 177.584 -0.163 0.000 1.056 423 A CA -0.319 51.592 52.037 -0.210 0.000 0.688 423 A CB 1.415 20.358 19.000 -0.095 0.000 1.282 423 A HN 1.078 nan 8.150 nan 0.000 0.400 424 G N -0.613 108.241 108.800 0.090 0.000 2.815 424 G HA2 0.894 4.853 3.960 -0.001 0.000 0.305 424 G HA3 0.894 4.853 3.960 -0.001 0.000 0.305 424 G C -0.331 174.674 174.900 0.174 0.000 1.277 424 G CA -0.142 45.039 45.100 0.136 0.000 0.795 424 G HN 1.919 nan 8.290 nan 0.000 0.528 425 G N -1.830 107.084 108.800 0.189 0.000 2.732 425 G HA2 0.607 4.566 3.960 -0.001 0.000 0.296 425 G HA3 0.607 4.566 3.960 -0.001 0.000 0.296 425 G C -0.285 174.703 174.900 0.146 0.000 1.448 425 G CA 0.292 45.490 45.100 0.165 0.000 0.911 425 G HN 1.297 nan 8.290 nan 0.000 0.528 426 G N 0.512 109.376 108.800 0.106 0.000 2.367 426 G HA2 0.451 4.410 3.960 -0.001 0.000 0.280 426 G HA3 0.451 4.410 3.960 -0.001 0.000 0.280 426 G C 0.257 175.205 174.900 0.081 0.000 1.175 426 G CA -0.223 44.922 45.100 0.076 0.000 1.001 426 G HN 0.654 nan 8.290 nan 0.000 0.437 427 I N 2.885 123.486 120.570 0.051 0.000 2.352 427 I HA 0.268 4.437 4.170 -0.001 0.000 0.290 427 I C 0.565 176.655 176.117 -0.045 0.000 1.036 427 I CA -0.443 60.848 61.300 -0.015 0.000 1.336 427 I CB 1.059 38.961 38.000 -0.162 0.000 1.407 427 I HN 0.309 nan 8.210 nan 0.000 0.497 428 V N 2.871 122.769 119.914 -0.027 0.000 3.155 428 V HA 0.658 4.777 4.120 -0.001 0.000 0.313 428 V C 0.898 176.965 176.094 -0.046 0.000 1.162 428 V CA -0.482 61.809 62.300 -0.014 0.000 1.048 428 V CB 1.339 33.179 31.823 0.030 0.000 1.092 428 V HN 0.728 nan 8.190 nan 0.000 0.447 429 A N -0.541 122.259 122.820 -0.034 0.000 1.978 429 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 429 A C 1.353 178.935 177.584 -0.004 0.000 1.170 429 A CA 2.073 54.067 52.037 -0.071 0.000 0.636 429 A CB -0.722 18.258 19.000 -0.034 0.000 0.810 429 A HN 0.943 nan 8.150 nan 0.000 0.448 430 D N 0.078 120.502 120.400 0.040 0.000 2.358 430 D HA 0.160 4.799 4.640 -0.001 0.000 0.224 430 D C -0.060 176.310 176.300 0.117 0.000 1.123 430 D CA 0.094 54.139 54.000 0.076 0.000 0.833 430 D CB 0.270 41.110 40.800 0.066 0.000 0.946 430 D HN 0.236 nan 8.370 nan 0.000 0.505 431 S N 0.662 116.447 115.700 0.142 0.000 2.593 431 S HA 0.189 4.658 4.470 -0.001 0.000 0.269 431 S C 0.409 175.255 174.600 0.410 0.000 1.334 431 S CA -0.295 58.057 58.200 0.253 0.000 1.015 431 S CB 1.588 64.977 63.200 0.315 0.000 0.912 431 S HN 0.124 nan 8.310 nan 0.000 0.541 432 Q N 0.823 120.827 119.800 0.341 0.000 2.333 432 Q HA 0.222 4.561 4.340 -0.001 0.000 0.267 432 Q C 0.791 176.693 176.000 -0.164 0.000 1.012 432 Q CA -0.453 55.460 55.803 0.184 0.000 0.824 432 Q CB 1.778 30.571 28.738 0.092 0.000 1.290 432 Q HN 0.828 nan 8.270 nan 0.000 0.449 433 E N 2.136 121.927 120.200 -0.683 0.000 2.049 433 E HA -0.316 4.034 4.350 -0.001 0.000 0.198 433 E C 1.318 177.646 176.600 -0.454 0.000 1.007 433 E CA 1.934 57.497 56.400 -1.395 0.000 0.809 433 E CB 0.340 29.517 29.700 -0.872 0.000 0.749 433 E HN 0.624 nan 8.360 nan 0.000 0.450 434 E N 0.186 120.254 120.200 -0.220 0.000 2.047 434 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 434 E C 1.768 178.370 176.600 0.003 0.000 0.987 434 E CA 1.462 57.818 56.400 -0.074 0.000 0.799 434 E CB -0.364 29.301 29.700 -0.057 0.000 0.752 434 E HN 0.338 nan 8.360 nan 0.000 0.449 435 A N 0.523 123.340 122.820 -0.004 0.000 1.908 435 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 435 A C 2.201 179.823 177.584 0.065 0.000 1.181 435 A CA 1.966 54.026 52.037 0.038 0.000 0.627 435 A CB -0.833 18.197 19.000 0.049 0.000 0.818 435 A HN 0.349 nan 8.150 nan 0.000 0.445 436 E N -1.195 119.055 120.200 0.084 0.000 2.049 436 E HA -0.241 4.108 4.350 -0.001 0.000 0.198 436 E C 1.796 178.455 176.600 0.099 0.000 1.007 436 E CA 1.835 58.338 56.400 0.171 0.000 0.809 436 E CB -0.499 29.416 29.700 0.357 0.000 0.749 436 E HN 0.682 nan 8.360 nan 0.000 0.450 437 Y N 0.618 120.833 120.300 -0.142 0.000 2.165 437 Y HA -0.230 4.319 4.550 -0.002 0.000 0.286 437 Y C 2.146 177.997 175.900 -0.082 0.000 1.155 437 Y CA 1.936 59.817 58.100 -0.364 0.000 1.164 437 Y CB 0.022 38.250 38.460 -0.387 0.000 0.978 437 Y HN 0.085 nan 8.280 nan 0.000 0.513 438 Q N -0.097 119.722 119.800 0.031 0.000 2.269 438 Q HA -0.105 4.234 4.340 -0.001 0.000 0.201 438 Q C 1.900 177.901 176.000 0.002 0.000 0.946 438 Q CA 0.963 56.761 55.803 -0.009 0.000 0.877 438 Q CB 0.109 28.866 28.738 0.032 0.000 0.963 438 Q HN 0.499 nan 8.270 nan 0.000 0.472 439 E N 0.071 120.280 120.200 0.015 0.000 2.021 439 E HA -0.144 4.205 4.350 -0.001 0.000 0.200 439 E C 1.997 178.598 176.600 0.002 0.000 1.015 439 E CA 1.718 58.132 56.400 0.023 0.000 0.824 439 E CB -0.654 29.076 29.700 0.049 0.000 0.762 439 E HN 0.168 nan 8.360 nan 0.000 0.454 440 T N -0.090 114.450 114.554 -0.024 0.000 2.684 440 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 440 T C 1.259 175.920 174.700 -0.065 0.000 1.032 440 T CA 1.410 63.469 62.100 -0.069 0.000 1.155 440 T CB -0.460 68.310 68.868 -0.164 0.000 0.857 440 T HN 0.085 nan 8.240 nan 0.000 0.457 441 F N 1.480 121.311 119.950 -0.199 0.000 2.816 441 F HA 0.117 4.643 4.527 -0.001 0.000 0.302 441 F C 0.607 176.297 175.800 -0.183 0.000 1.178 441 F CA 0.255 58.149 58.000 -0.176 0.000 1.421 441 F CB 0.097 38.944 39.000 -0.255 0.000 1.114 441 F HN 0.332 nan 8.300 nan 0.000 0.573 442 D N -2.928 117.468 120.400 -0.006 0.000 2.881 442 D HA 0.077 4.716 4.640 -0.001 0.000 0.325 442 D C 0.821 177.100 176.300 -0.035 0.000 1.621 442 D CA -0.145 53.833 54.000 -0.035 0.000 0.785 442 D CB -0.675 40.121 40.800 -0.007 0.000 1.233 442 D HN 0.037 nan 8.370 nan 0.000 0.447 443 K N 0.309 120.683 120.400 -0.043 0.000 2.354 443 K HA 0.092 4.412 4.320 -0.001 0.000 0.194 443 K C 1.192 177.766 176.600 -0.043 0.000 1.045 443 K CA 0.770 57.047 56.287 -0.016 0.000 1.026 443 K CB 0.762 33.270 32.500 0.014 0.000 0.866 443 K HN 0.170 nan 8.250 nan 0.000 0.530 444 V N -2.655 117.196 119.914 -0.106 0.000 3.612 444 V HA 0.070 4.189 4.120 -0.001 0.000 0.268 444 V C 1.528 177.495 176.094 -0.211 0.000 1.365 444 V CA 0.089 62.280 62.300 -0.182 0.000 1.044 444 V CB -0.176 31.479 31.823 -0.280 0.000 0.820 444 V HN 0.105 nan 8.190 nan 0.000 0.444 445 N N 2.448 121.045 118.700 -0.171 0.000 1.870 445 N HA -0.369 4.370 4.740 -0.001 0.000 0.142 445 N C 1.858 177.296 175.510 -0.120 0.000 0.637 445 N CA 3.047 56.020 53.050 -0.129 0.000 0.828 445 N CB -0.596 37.850 38.487 -0.068 0.000 0.846 445 N HN 0.521 nan 8.380 nan 0.000 1.221 446 R N 0.121 120.570 120.500 -0.084 0.000 2.317 446 R HA -0.231 4.108 4.340 -0.001 0.000 0.222 446 R C 2.422 178.678 176.300 -0.073 0.000 1.087 446 R CA 2.513 58.574 56.100 -0.066 0.000 0.840 446 R CB -1.159 29.108 30.300 -0.054 0.000 0.874 446 R HN 0.481 nan 8.270 nan 0.000 0.418 447 I N 0.889 121.403 120.570 -0.093 0.000 2.068 447 I HA -0.395 3.774 4.170 -0.001 0.000 0.238 447 I C 2.454 178.526 176.117 -0.075 0.000 1.046 447 I CA 1.967 63.214 61.300 -0.088 0.000 1.306 447 I CB -0.531 37.405 38.000 -0.107 0.000 1.023 447 I HN 0.257 nan 8.210 nan 0.000 0.399 448 L N 0.008 121.095 121.223 -0.226 0.000 2.013 448 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 448 L C 2.424 179.321 176.870 0.045 0.000 1.073 448 L CA 1.707 56.392 54.840 -0.258 0.000 0.753 448 L CB -1.095 40.499 42.059 -0.775 0.000 0.890 448 L HN 0.099 nan 8.230 nan 0.000 0.432 449 K N 0.424 120.809 120.400 -0.025 0.000 1.971 449 K HA -0.297 4.022 4.320 -0.001 0.000 0.221 449 K C 2.331 178.963 176.600 0.053 0.000 1.050 449 K CA 1.943 58.241 56.287 0.019 0.000 0.967 449 K CB -0.459 32.033 32.500 -0.013 0.000 0.733 449 K HN 0.288 nan 8.250 nan 0.000 0.445 450 Q N 0.442 120.256 119.800 0.022 0.000 2.142 450 Q HA -0.172 4.167 4.340 -0.001 0.000 0.213 450 Q C 0.298 176.337 176.000 0.066 0.000 1.004 450 Q CA 1.809 57.625 55.803 0.021 0.000 0.883 450 Q CB -0.296 28.433 28.738 -0.015 0.000 0.939 450 Q HN 0.352 nan 8.270 nan 0.000 0.413 451 L N 0.000 121.303 121.223 0.133 0.000 2.949 451 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 451 L CA 0.000 54.962 54.840 0.204 0.000 0.813 451 L CB 0.000 42.241 42.059 0.303 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502