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 3k1b_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.638 177.584 0.089 0.000 1.274 1 A CA 0.000 52.096 52.037 0.097 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 E N 2.308 122.556 120.200 0.080 0.000 2.180 2 E HA 0.387 4.737 4.350 -0.000 0.000 0.283 2 E C 0.605 177.249 176.600 0.074 0.000 1.061 2 E CA -0.156 56.296 56.400 0.087 0.000 0.861 2 E CB 0.249 29.998 29.700 0.082 0.000 1.056 2 E HN 0.682 nan 8.360 nan 0.000 0.407 3 I N 2.396 123.014 120.570 0.081 0.000 3.462 3 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 3 I C 0.024 176.218 176.117 0.128 0.000 1.236 3 I CA -0.280 61.060 61.300 0.067 0.000 1.418 3 I CB 0.198 38.224 38.000 0.042 0.000 1.102 3 I HN 0.422 nan 8.210 nan 0.000 0.441 4 Y N 2.833 123.128 120.300 -0.008 0.000 2.386 4 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 4 Y C -1.400 174.495 175.900 -0.007 0.000 1.002 4 Y CA -1.190 56.902 58.100 -0.014 0.000 1.068 4 Y CB 1.192 39.635 38.460 -0.028 0.000 1.203 4 Y HN 0.087 nan 8.280 nan 0.000 0.443 5 N N 6.406 125.364 118.700 0.431 0.000 2.558 5 N HA 0.377 5.116 4.740 -0.000 0.000 0.285 5 N C -2.171 173.506 175.510 0.277 0.000 1.112 5 N CA -0.479 52.782 53.050 0.351 0.000 0.857 5 N CB 1.314 39.888 38.487 0.144 0.000 1.376 5 N HN 0.655 nan 8.380 nan 0.000 0.526 6 K N 1.837 122.490 120.400 0.421 0.000 2.551 6 K HA 0.251 4.571 4.320 -0.000 0.000 0.269 6 K C -0.820 175.894 176.600 0.190 0.000 0.949 6 K CA -0.520 55.942 56.287 0.292 0.000 0.849 6 K CB 1.117 33.745 32.500 0.212 0.000 1.411 6 K HN 0.395 nan 8.250 nan 0.000 0.432 7 D N 0.680 121.142 120.400 0.104 0.000 2.839 7 D HA -0.205 4.435 4.640 -0.000 0.000 0.229 7 D C 0.716 177.046 176.300 0.051 0.000 1.170 7 D CA 2.279 56.317 54.000 0.064 0.000 0.698 7 D CB -0.924 39.913 40.800 0.063 0.000 1.067 7 D HN 0.989 nan 8.370 nan 0.000 0.422 8 G N 0.187 109.023 108.800 0.060 0.000 2.149 8 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.235 8 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.235 8 G C -0.051 174.865 174.900 0.026 0.000 1.018 8 G CA 0.217 45.341 45.100 0.040 0.000 0.728 8 G HN 0.719 nan 8.290 nan 0.000 0.508 9 N N -0.084 118.633 118.700 0.029 0.000 2.664 9 N HA 0.431 5.171 4.740 -0.000 0.000 0.257 9 N C 0.183 175.662 175.510 -0.052 0.000 1.108 9 N CA -0.639 52.395 53.050 -0.028 0.000 0.822 9 N CB 0.539 38.975 38.487 -0.085 0.000 1.199 9 N HN 0.565 nan 8.380 nan 0.000 0.529 10 K N 0.618 121.020 120.400 0.003 0.000 2.154 10 K HA 0.577 4.896 4.320 -0.000 0.000 0.264 10 K C -0.726 175.851 176.600 -0.040 0.000 1.008 10 K CA -0.877 55.431 56.287 0.035 0.000 0.937 10 K CB 1.400 33.949 32.500 0.081 0.000 1.002 10 K HN 0.076 nan 8.250 nan 0.000 0.469 11 V N 1.568 121.465 119.914 -0.028 0.000 2.531 11 V HA 0.135 4.254 4.120 -0.000 0.000 0.301 11 V C -1.280 174.858 176.094 0.074 0.000 1.034 11 V CA -0.763 61.510 62.300 -0.046 0.000 0.865 11 V CB 1.664 33.373 31.823 -0.190 0.000 0.995 11 V HN 0.865 nan 8.190 nan 0.000 0.424 12 D N 4.298 124.781 120.400 0.138 0.000 2.414 12 D HA 0.430 5.070 4.640 -0.000 0.000 0.232 12 D C -0.873 175.619 176.300 0.319 0.000 1.070 12 D CA -0.385 53.731 54.000 0.194 0.000 0.839 12 D CB 1.651 42.557 40.800 0.177 0.000 1.079 12 D HN 0.346 nan 8.370 nan 0.000 0.521 13 L N 6.013 127.370 121.223 0.222 0.000 2.289 13 L HA 0.588 4.928 4.340 -0.000 0.000 0.285 13 L C -1.574 175.434 176.870 0.229 0.000 1.049 13 L CA -0.543 54.407 54.840 0.184 0.000 0.804 13 L CB 0.251 42.322 42.059 0.019 0.000 1.195 13 L HN 0.406 nan 8.230 nan 0.000 0.428 14 Y N 2.868 123.344 120.300 0.293 0.000 2.571 14 Y HA 0.947 5.497 4.550 -0.000 0.000 0.341 14 Y C -0.278 176.038 175.900 0.693 0.000 1.076 14 Y CA -0.393 58.047 58.100 0.566 0.000 1.029 14 Y CB 1.263 39.886 38.460 0.271 0.000 1.308 14 Y HN 0.937 nan 8.280 nan 0.000 0.461 15 G N 1.870 110.941 108.800 0.451 0.000 2.356 15 G HA2 0.528 4.488 3.960 -0.000 0.000 0.281 15 G HA3 0.528 4.488 3.960 -0.000 0.000 0.281 15 G C -1.928 172.635 174.900 -0.562 0.000 1.246 15 G CA -0.623 44.371 45.100 -0.177 0.000 0.889 15 G HN 1.010 nan 8.290 nan 0.000 0.486 16 K N -1.990 118.153 120.400 -0.427 0.000 2.315 16 K HA 0.838 5.157 4.320 -0.000 0.000 0.264 16 K C -1.226 175.216 176.600 -0.263 0.000 0.928 16 K CA -0.519 55.555 56.287 -0.355 0.000 0.768 16 K CB 1.563 33.905 32.500 -0.263 0.000 1.477 16 K HN 1.962 nan 8.250 nan 0.000 0.363 17 A N 0.554 123.253 122.820 -0.202 0.000 2.485 17 A HA 0.525 4.845 4.320 -0.000 0.000 0.285 17 A C -1.673 175.825 177.584 -0.143 0.000 1.045 17 A CA -0.616 51.332 52.037 -0.149 0.000 0.792 17 A CB 1.577 20.540 19.000 -0.062 0.000 1.307 17 A HN 0.281 nan 8.150 nan 0.000 0.406 18 V N 2.392 122.204 119.914 -0.171 0.000 2.385 18 V HA 0.563 4.683 4.120 -0.000 0.000 0.277 18 V C 0.736 176.860 176.094 0.049 0.000 1.012 18 V CA -0.075 62.169 62.300 -0.093 0.000 0.832 18 V CB 1.659 33.336 31.823 -0.243 0.000 1.028 18 V HN 1.253 nan 8.190 nan 0.000 0.436 19 G N 5.114 113.928 108.800 0.024 0.000 2.394 19 G HA2 0.533 4.493 3.960 -0.000 0.000 0.298 19 G HA3 0.533 4.493 3.960 -0.000 0.000 0.298 19 G C -0.935 174.019 174.900 0.091 0.000 1.087 19 G CA -0.019 45.114 45.100 0.056 0.000 1.035 19 G HN 0.373 nan 8.290 nan 0.000 0.420 20 L N 2.141 123.456 121.223 0.153 0.000 2.371 20 L HA 0.797 5.137 4.340 -0.000 0.000 0.262 20 L C -1.180 175.822 176.870 0.221 0.000 1.006 20 L CA -1.450 53.508 54.840 0.196 0.000 0.818 20 L CB 2.295 44.485 42.059 0.217 0.000 1.354 20 L HN 0.677 nan 8.230 nan 0.000 0.415 21 H N 1.765 120.883 119.070 0.081 0.000 3.123 21 H HA 0.566 5.122 4.556 -0.000 0.000 0.346 21 H C -1.689 173.595 175.328 -0.073 0.000 1.138 21 H CA -0.325 55.713 56.048 -0.016 0.000 1.273 21 H CB 1.054 30.837 29.762 0.035 0.000 1.926 21 H HN 0.371 nan 8.280 nan 0.000 0.524 22 Y N 3.691 123.665 120.300 -0.544 0.000 2.419 22 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 22 Y C -0.455 175.129 175.900 -0.526 0.000 1.162 22 Y CA -1.179 56.630 58.100 -0.484 0.000 1.174 22 Y CB 0.909 39.274 38.460 -0.158 0.000 1.228 22 Y HN 0.478 nan 8.280 nan 0.000 0.473 23 F N 0.815 120.883 119.950 0.196 0.000 2.539 23 F HA 0.561 5.088 4.527 -0.000 0.000 0.328 23 F C 0.025 175.873 175.800 0.079 0.000 1.148 23 F CA -0.590 57.488 58.000 0.130 0.000 0.940 23 F CB 1.955 41.054 39.000 0.164 0.000 1.194 23 F HN 0.282 nan 8.300 nan 0.000 0.438 24 S N 1.327 117.173 115.700 0.243 0.000 2.732 24 S HA 0.442 4.912 4.470 -0.000 0.000 0.293 24 S C -1.084 173.576 174.600 0.100 0.000 1.159 24 S CA -1.046 57.226 58.200 0.119 0.000 0.847 24 S CB 2.283 65.522 63.200 0.065 0.000 1.169 24 S HN 0.564 nan 8.310 nan 0.000 0.501 25 K N 0.441 120.874 120.400 0.055 0.000 2.276 25 K HA 0.496 4.816 4.320 -0.000 0.000 0.283 25 K C 1.217 177.840 176.600 0.039 0.000 1.044 25 K CA 0.729 57.043 56.287 0.045 0.000 0.944 25 K CB 0.022 32.538 32.500 0.025 0.000 1.012 25 K HN 0.755 nan 8.250 nan 0.000 0.472 26 G N 3.892 112.715 108.800 0.038 0.000 5.218 26 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.342 26 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.342 26 G C 0.884 175.808 174.900 0.039 0.000 1.391 26 G CA 0.933 46.052 45.100 0.031 0.000 1.096 26 G HN 0.732 nan 8.290 nan 0.000 0.831 27 N N 0.808 119.529 118.700 0.036 0.000 2.129 27 N HA 0.348 5.088 4.740 -0.000 0.000 0.222 27 N C 1.768 177.298 175.510 0.033 0.000 1.303 27 N CA 1.855 54.924 53.050 0.033 0.000 0.897 27 N CB 0.335 38.835 38.487 0.022 0.000 1.093 27 N HN 1.839 nan 8.380 nan 0.000 0.501 28 G N 1.685 110.506 108.800 0.035 0.000 2.990 28 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.225 28 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.225 28 G C 0.912 175.825 174.900 0.022 0.000 1.304 28 G CA 0.794 45.916 45.100 0.036 0.000 0.816 28 G HN 0.460 nan 8.290 nan 0.000 0.528 29 E N 0.537 120.746 120.200 0.015 0.000 2.301 29 E HA -0.321 4.029 4.350 -0.000 0.000 0.224 29 E C 1.792 178.399 176.600 0.010 0.000 1.092 29 E CA 1.750 58.155 56.400 0.008 0.000 0.913 29 E CB -0.211 29.493 29.700 0.007 0.000 0.776 29 E HN 0.597 nan 8.360 nan 0.000 0.465 30 N N 0.297 119.006 118.700 0.015 0.000 2.375 30 N HA -0.045 4.695 4.740 -0.000 0.000 0.220 30 N C -0.327 175.188 175.510 0.009 0.000 1.170 30 N CA 0.502 53.562 53.050 0.017 0.000 0.833 30 N CB 0.167 38.667 38.487 0.022 0.000 1.069 30 N HN 0.172 nan 8.380 nan 0.000 0.479 31 S N -0.745 114.960 115.700 0.008 0.000 2.623 31 S HA 0.176 4.646 4.470 -0.000 0.000 0.287 31 S C 0.723 175.340 174.600 0.028 0.000 1.123 31 S CA -0.664 57.538 58.200 0.004 0.000 1.016 31 S CB 0.459 63.658 63.200 -0.001 0.000 1.233 31 S HN 0.328 nan 8.310 nan 0.000 0.512 32 Y N -1.229 118.960 120.300 -0.186 0.000 2.444 32 Y HA 0.477 5.027 4.550 -0.000 0.000 0.252 32 Y C 1.576 177.342 175.900 -0.224 0.000 1.091 32 Y CA 0.236 58.196 58.100 -0.234 0.000 1.276 32 Y CB -0.227 38.018 38.460 -0.357 0.000 1.170 32 Y HN 0.678 nan 8.280 nan 0.000 0.517 33 G N 0.358 109.194 108.800 0.059 0.000 2.729 33 G HA2 0.458 4.418 3.960 -0.000 0.000 0.211 33 G HA3 0.458 4.418 3.960 -0.000 0.000 0.211 33 G C 0.408 175.474 174.900 0.275 0.000 1.182 33 G CA 0.471 45.647 45.100 0.126 0.000 0.851 33 G HN 0.755 nan 8.290 nan 0.000 0.607 34 G N -1.049 107.893 108.800 0.236 0.000 2.362 34 G HA2 0.288 4.248 3.960 -0.000 0.000 0.288 34 G HA3 0.288 4.248 3.960 -0.000 0.000 0.288 34 G C -1.975 173.008 174.900 0.139 0.000 1.305 34 G CA -0.252 44.924 45.100 0.127 0.000 0.910 34 G HN 0.548 nan 8.290 nan 0.000 0.518 35 N N -0.770 117.955 118.700 0.040 0.000 2.484 35 N HA 0.556 5.296 4.740 -0.000 0.000 0.269 35 N C 0.216 175.684 175.510 -0.069 0.000 1.237 35 N CA 0.571 53.650 53.050 0.048 0.000 0.838 35 N CB 2.109 40.650 38.487 0.090 0.000 1.593 35 N HN 2.314 nan 8.380 nan 0.000 0.485 36 G N 1.725 110.422 108.800 -0.173 0.000 2.584 36 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.229 36 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.229 36 G C -0.797 173.758 174.900 -0.574 0.000 1.320 36 G CA -0.144 44.732 45.100 -0.373 0.000 0.891 36 G HN 0.715 nan 8.290 nan 0.000 0.573 37 D N 0.013 120.321 120.400 -0.154 0.000 2.424 37 D HA 0.522 5.162 4.640 -0.000 0.000 0.244 37 D C 1.391 177.629 176.300 -0.103 0.000 1.134 37 D CA 0.103 54.136 54.000 0.054 0.000 0.881 37 D CB 0.534 41.428 40.800 0.157 0.000 1.191 37 D HN 0.303 nan 8.370 nan 0.000 0.445 38 M N 1.072 120.619 119.600 -0.088 0.000 2.188 38 M HA 0.068 4.548 4.480 -0.000 0.000 0.310 38 M C 0.306 176.597 176.300 -0.015 0.000 0.993 38 M CA -0.045 55.139 55.300 -0.194 0.000 1.127 38 M CB -0.803 31.542 32.600 -0.425 0.000 1.927 38 M HN 0.288 nan 8.290 nan 0.000 0.655 39 T N 3.361 117.978 114.554 0.106 0.000 2.481 39 T HA -0.096 4.254 4.350 -0.000 0.000 0.199 39 T C -0.673 174.202 174.700 0.291 0.000 1.014 39 T CA 1.406 63.624 62.100 0.196 0.000 1.179 39 T CB -0.450 68.493 68.868 0.126 0.000 0.990 39 T HN 0.386 nan 8.240 nan 0.000 0.431 40 Y N -0.493 119.815 120.300 0.014 0.000 2.713 40 Y HA 0.725 5.275 4.550 -0.000 0.000 0.335 40 Y C -0.850 175.066 175.900 0.025 0.000 1.222 40 Y CA -1.515 56.598 58.100 0.023 0.000 1.061 40 Y CB 0.669 39.129 38.460 -0.000 0.000 1.314 40 Y HN 0.758 nan 8.280 nan 0.000 0.453 41 A N 1.770 124.493 122.820 -0.161 0.000 2.437 41 A HA 1.012 5.331 4.320 -0.000 0.000 0.288 41 A C -1.251 176.184 177.584 -0.250 0.000 1.201 41 A CA -1.201 50.696 52.037 -0.233 0.000 0.795 41 A CB 1.798 20.803 19.000 0.008 0.000 1.359 41 A HN 0.670 nan 8.150 nan 0.000 0.435 42 R N -0.327 120.041 120.500 -0.220 0.000 2.518 42 R HA 0.491 4.831 4.340 -0.000 0.000 0.287 42 R C -2.264 173.907 176.300 -0.216 0.000 1.135 42 R CA -0.389 55.554 56.100 -0.260 0.000 0.967 42 R CB 1.103 31.254 30.300 -0.248 0.000 1.212 42 R HN 0.602 nan 8.270 nan 0.000 0.422 43 L N 0.793 121.819 121.223 -0.327 0.000 2.341 43 L HA 0.939 5.279 4.340 -0.000 0.000 0.267 43 L C -0.161 176.354 176.870 -0.591 0.000 1.009 43 L CA -0.117 54.574 54.840 -0.248 0.000 0.819 43 L CB 2.319 44.369 42.059 -0.015 0.000 1.323 43 L HN 0.757 nan 8.230 nan 0.000 0.425 44 G N 2.047 110.486 108.800 -0.602 0.000 2.340 44 G HA2 0.487 4.447 3.960 -0.000 0.000 0.298 44 G HA3 0.487 4.447 3.960 -0.000 0.000 0.298 44 G C -2.116 172.425 174.900 -0.597 0.000 1.498 44 G CA -0.406 44.200 45.100 -0.823 0.000 0.847 44 G HN 0.828 nan 8.290 nan 0.000 0.594 45 F N -0.263 119.658 119.950 -0.048 0.000 2.653 45 F HA 0.773 5.300 4.527 -0.000 0.000 0.327 45 F C -0.409 175.555 175.800 0.272 0.000 1.195 45 F CA -2.211 55.899 58.000 0.185 0.000 0.993 45 F CB 1.077 40.164 39.000 0.146 0.000 1.259 45 F HN 0.650 nan 8.300 nan 0.000 0.478 46 K N 2.315 123.101 120.400 0.642 0.000 2.110 46 K HA 0.934 5.254 4.320 -0.000 0.000 0.263 46 K C -0.313 176.455 176.600 0.280 0.000 0.975 46 K CA -0.914 55.615 56.287 0.404 0.000 0.895 46 K CB 2.131 34.766 32.500 0.226 0.000 1.060 46 K HN 0.990 nan 8.250 nan 0.000 0.448 47 G N 0.742 109.659 108.800 0.194 0.000 2.659 47 G HA2 0.447 4.406 3.960 -0.000 0.000 0.296 47 G HA3 0.447 4.406 3.960 -0.000 0.000 0.296 47 G C -1.830 173.148 174.900 0.130 0.000 1.369 47 G CA -0.696 44.446 45.100 0.069 0.000 0.937 47 G HN 0.754 nan 8.290 nan 0.000 0.485 48 E N -0.438 119.816 120.200 0.090 0.000 2.311 48 E HA 0.532 4.882 4.350 -0.000 0.000 0.281 48 E C -1.537 175.088 176.600 0.041 0.000 0.905 48 E CA -0.731 55.742 56.400 0.121 0.000 0.778 48 E CB 2.283 32.053 29.700 0.116 0.000 1.240 48 E HN 0.523 nan 8.360 nan 0.000 0.410 49 T N 2.638 117.209 114.554 0.028 0.000 2.823 49 T HA 0.239 4.589 4.350 -0.000 0.000 0.279 49 T C -0.518 174.176 174.700 -0.010 0.000 0.998 49 T CA -0.608 61.489 62.100 -0.004 0.000 0.994 49 T CB 1.470 70.328 68.868 -0.017 0.000 0.960 49 T HN 0.479 nan 8.240 nan 0.000 0.448 50 Q N 5.078 124.872 119.800 -0.009 0.000 2.553 50 Q HA 0.232 4.572 4.340 -0.000 0.000 0.221 50 Q C 1.426 177.414 176.000 -0.019 0.000 1.219 50 Q CA -0.227 55.567 55.803 -0.015 0.000 0.955 50 Q CB 0.412 29.148 28.738 -0.003 0.000 1.399 50 Q HN 0.795 nan 8.270 nan 0.000 0.551 51 I N 1.540 122.091 120.570 -0.032 0.000 2.227 51 I HA -0.404 3.765 4.170 -0.000 0.000 0.250 51 I C 0.703 176.801 176.117 -0.032 0.000 1.087 51 I CA 1.533 62.808 61.300 -0.041 0.000 1.352 51 I CB -0.491 37.466 38.000 -0.070 0.000 1.043 51 I HN 0.714 nan 8.210 nan 0.000 0.425 52 N N -3.734 114.952 118.700 -0.024 0.000 3.986 52 N HA -0.101 4.639 4.740 -0.000 0.000 0.238 52 N C 0.171 175.687 175.510 0.010 0.000 1.216 52 N CA 0.228 53.274 53.050 -0.007 0.000 0.674 52 N CB -0.185 38.297 38.487 -0.008 0.000 1.630 52 N HN -0.243 nan 8.380 nan 0.000 0.355 53 S N -0.684 115.034 115.700 0.031 0.000 2.380 53 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 53 S C 0.237 174.883 174.600 0.076 0.000 1.050 53 S CA 1.945 60.175 58.200 0.050 0.000 1.100 53 S CB -0.644 62.590 63.200 0.058 0.000 0.984 53 S HN 0.683 nan 8.310 nan 0.000 0.434 54 D N -0.528 119.954 120.400 0.136 0.000 2.469 54 D HA 0.208 4.848 4.640 -0.000 0.000 0.215 54 D C -0.699 175.730 176.300 0.215 0.000 1.154 54 D CA -0.072 54.073 54.000 0.242 0.000 0.832 54 D CB 0.414 41.433 40.800 0.364 0.000 1.008 54 D HN 0.175 nan 8.370 nan 0.000 0.506 55 L N 2.058 123.278 121.223 -0.005 0.000 2.337 55 L HA 0.266 4.606 4.340 -0.000 0.000 0.269 55 L C -0.475 176.338 176.870 -0.096 0.000 1.018 55 L CA -0.183 54.566 54.840 -0.152 0.000 0.876 55 L CB 1.174 43.058 42.059 -0.290 0.000 1.236 55 L HN -0.263 nan 8.230 nan 0.000 0.436 56 T N 2.727 117.222 114.554 -0.098 0.000 2.771 56 T HA 0.676 5.025 4.350 -0.000 0.000 0.291 56 T C 0.399 175.010 174.700 -0.149 0.000 0.954 56 T CA -0.491 61.541 62.100 -0.112 0.000 1.045 56 T CB 1.281 70.062 68.868 -0.145 0.000 0.917 56 T HN 0.693 nan 8.240 nan 0.000 0.484 57 G N 2.475 111.235 108.800 -0.065 0.000 2.356 57 G HA2 0.685 4.645 3.960 -0.000 0.000 0.322 57 G HA3 0.685 4.645 3.960 -0.000 0.000 0.322 57 G C -1.066 173.932 174.900 0.164 0.000 1.125 57 G CA -0.934 44.188 45.100 0.037 0.000 0.885 57 G HN 0.831 nan 8.290 nan 0.000 0.467 58 Y N -0.483 119.852 120.300 0.058 0.000 2.588 58 Y HA 0.828 5.377 4.550 -0.000 0.000 0.343 58 Y C 0.148 176.113 175.900 0.108 0.000 1.065 58 Y CA -1.563 56.581 58.100 0.074 0.000 1.038 58 Y CB 1.740 40.260 38.460 0.100 0.000 1.297 58 Y HN 0.792 nan 8.280 nan 0.000 0.467 59 G N 0.500 109.362 108.800 0.104 0.000 3.015 59 G HA2 0.577 4.537 3.960 -0.000 0.000 0.281 59 G HA3 0.577 4.537 3.960 -0.000 0.000 0.281 59 G C -2.046 172.820 174.900 -0.058 0.000 1.386 59 G CA -1.037 44.039 45.100 -0.040 0.000 0.959 59 G HN 0.879 nan 8.290 nan 0.000 0.522 60 Q N -1.512 118.212 119.800 -0.125 0.000 2.776 60 Q HA 0.384 4.724 4.340 -0.000 0.000 0.248 60 Q C -2.616 173.190 176.000 -0.324 0.000 0.990 60 Q CA -0.769 54.912 55.803 -0.204 0.000 0.953 60 Q CB 1.830 30.259 28.738 -0.514 0.000 1.801 60 Q HN 0.754 nan 8.270 nan 0.000 0.448 61 W N 2.990 123.934 121.300 -0.593 0.000 3.107 61 W HA 0.718 5.378 4.660 -0.000 0.000 0.331 61 W C -1.904 174.358 176.519 -0.427 0.000 1.204 61 W CA -0.339 56.660 57.345 -0.578 0.000 1.184 61 W CB 1.800 30.701 29.460 -0.931 0.000 1.421 61 W HN 0.760 nan 8.180 nan 0.000 0.544 62 E N 4.643 124.311 120.200 -0.887 0.000 2.406 62 E HA 0.215 4.565 4.350 -0.000 0.000 0.297 62 E C -2.354 173.695 176.600 -0.918 0.000 0.917 62 E CA -0.536 55.356 56.400 -0.846 0.000 0.795 62 E CB 1.408 30.927 29.700 -0.301 0.000 1.285 62 E HN 0.509 nan 8.360 nan 0.000 0.400 63 Y N 3.436 123.016 120.300 -1.200 0.000 2.675 63 Y HA 0.589 5.138 4.550 -0.000 0.000 0.328 63 Y C -0.964 174.460 175.900 -0.794 0.000 1.092 63 Y CA -0.723 56.797 58.100 -0.966 0.000 1.190 63 Y CB 1.936 39.722 38.460 -1.123 0.000 1.350 63 Y HN 0.672 nan 8.280 nan 0.000 0.525 64 N N 1.285 119.652 118.700 -0.555 0.000 2.572 64 N HA 0.276 5.016 4.740 -0.000 0.000 0.287 64 N C -2.465 172.933 175.510 -0.187 0.000 1.136 64 N CA -0.505 52.320 53.050 -0.376 0.000 0.900 64 N CB 0.601 38.964 38.487 -0.207 0.000 1.484 64 N HN 0.297 nan 8.380 nan 0.000 0.526 65 F N 1.894 121.974 119.950 0.217 0.000 2.350 65 F HA 0.363 4.890 4.527 -0.000 0.000 0.365 65 F C 0.934 176.820 175.800 0.143 0.000 1.122 65 F CA -0.667 57.450 58.000 0.195 0.000 1.139 65 F CB 0.853 39.928 39.000 0.125 0.000 1.220 65 F HN 0.299 nan 8.300 nan 0.000 0.499 66 Q N 1.477 121.439 119.800 0.270 0.000 2.428 66 Q HA 0.158 4.498 4.340 -0.000 0.000 0.276 66 Q C 1.128 177.234 176.000 0.177 0.000 1.059 66 Q CA 0.589 56.508 55.803 0.194 0.000 0.923 66 Q CB 1.009 29.806 28.738 0.099 0.000 1.283 66 Q HN 0.959 nan 8.270 nan 0.000 0.447 67 G N 0.885 109.775 108.800 0.151 0.000 3.228 67 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.245 67 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.245 67 G C 0.535 175.480 174.900 0.075 0.000 1.051 67 G CA -0.142 45.025 45.100 0.111 0.000 0.809 67 G HN 0.594 nan 8.290 nan 0.000 0.531 68 N N 0.406 119.142 118.700 0.059 0.000 2.336 68 N HA 0.062 4.802 4.740 -0.000 0.000 0.189 68 N C 0.150 175.678 175.510 0.029 0.000 1.113 68 N CA -0.332 52.739 53.050 0.035 0.000 0.858 68 N CB -0.017 38.468 38.487 -0.002 0.000 0.970 68 N HN 0.032 nan 8.380 nan 0.000 0.471 69 N N 0.194 118.915 118.700 0.035 0.000 2.482 69 N HA 0.219 4.959 4.740 -0.000 0.000 0.279 69 N C 0.107 175.632 175.510 0.026 0.000 1.182 69 N CA -0.495 52.571 53.050 0.028 0.000 0.969 69 N CB 1.219 39.725 38.487 0.031 0.000 1.201 69 N HN 0.265 nan 8.380 nan 0.000 0.523 70 S N -0.680 115.032 115.700 0.020 0.000 2.661 70 S HA 0.216 4.686 4.470 -0.000 0.000 0.265 70 S C 0.394 175.002 174.600 0.013 0.000 1.225 70 S CA -0.392 57.817 58.200 0.016 0.000 0.986 70 S CB 0.621 63.829 63.200 0.013 0.000 1.008 70 S HN 0.511 nan 8.310 nan 0.000 0.565 71 E N -0.015 120.190 120.200 0.008 0.000 2.419 71 E HA 0.266 4.616 4.350 -0.000 0.000 0.190 71 E C 0.761 177.363 176.600 0.003 0.000 1.040 71 E CA -0.126 56.276 56.400 0.003 0.000 0.900 71 E CB 0.315 30.014 29.700 -0.002 0.000 1.054 71 E HN 0.698 nan 8.360 nan 0.000 0.462 72 G N 0.457 109.260 108.800 0.006 0.000 3.264 72 G HA2 0.399 4.358 3.960 -0.000 0.000 0.168 72 G HA3 0.399 4.358 3.960 -0.000 0.000 0.168 72 G C 0.989 175.894 174.900 0.008 0.000 1.145 72 G CA 0.011 45.114 45.100 0.005 0.000 0.855 72 G HN 0.074 nan 8.290 nan 0.000 0.629 73 A N 0.738 123.563 122.820 0.007 0.000 1.751 73 A HA -0.351 3.969 4.320 -0.000 0.000 0.294 73 A C 1.788 179.379 177.584 0.012 0.000 3.164 73 A CA 3.351 55.393 52.037 0.008 0.000 0.852 73 A CB -1.164 17.840 19.000 0.007 0.000 0.808 73 A HN 0.824 nan 8.150 nan 0.000 0.555 74 D N -1.883 118.525 120.400 0.013 0.000 2.441 74 D HA 0.393 5.033 4.640 -0.000 0.000 0.210 74 D C 1.069 177.384 176.300 0.025 0.000 1.102 74 D CA 0.617 54.627 54.000 0.017 0.000 0.840 74 D CB -0.543 40.264 40.800 0.012 0.000 0.990 74 D HN 0.642 nan 8.370 nan 0.000 0.505 75 A N 0.996 123.830 122.820 0.024 0.000 1.941 75 A HA -0.121 4.199 4.320 -0.000 0.000 0.207 75 A C 1.394 179.009 177.584 0.052 0.000 1.467 75 A CA 0.724 52.781 52.037 0.033 0.000 1.520 75 A CB -0.428 18.585 19.000 0.022 0.000 0.718 75 A HN 0.204 nan 8.150 nan 0.000 0.608 76 Q N -1.363 118.468 119.800 0.051 0.000 2.279 76 Q HA 0.030 4.370 4.340 -0.000 0.000 0.261 76 Q C 0.137 176.174 176.000 0.060 0.000 0.796 76 Q CA 0.248 56.093 55.803 0.071 0.000 0.971 76 Q CB -0.419 28.357 28.738 0.063 0.000 1.179 76 Q HN 0.528 nan 8.270 nan 0.000 0.505 77 T N 2.069 116.643 114.554 0.034 0.000 2.419 77 T HA 0.085 4.435 4.350 -0.000 0.000 0.229 77 T C 1.120 175.833 174.700 0.022 0.000 1.095 77 T CA 1.490 63.600 62.100 0.017 0.000 1.402 77 T CB -0.383 68.487 68.868 0.004 0.000 1.078 77 T HN 0.666 nan 8.240 nan 0.000 0.485 78 G N 3.863 112.668 108.800 0.008 0.000 2.391 78 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.204 78 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.204 78 G C 0.100 174.984 174.900 -0.026 0.000 1.012 78 G CA -0.655 44.435 45.100 -0.017 0.000 0.651 78 G HN 0.633 nan 8.290 nan 0.000 0.494 79 N N 2.436 121.171 118.700 0.057 0.000 2.407 79 N HA 0.438 5.178 4.740 -0.000 0.000 0.250 79 N C 0.459 175.842 175.510 -0.213 0.000 1.236 79 N CA 1.122 54.212 53.050 0.066 0.000 0.879 79 N CB 0.672 39.407 38.487 0.413 0.000 1.088 79 N HN 0.903 nan 8.380 nan 0.000 0.450 80 K N -0.967 119.033 120.400 -0.666 0.000 2.428 80 K HA 0.483 4.803 4.320 -0.000 0.000 0.279 80 K C -0.952 174.963 176.600 -1.142 0.000 1.041 80 K CA -0.861 55.042 56.287 -0.639 0.000 0.887 80 K CB 0.490 32.791 32.500 -0.331 0.000 1.535 80 K HN 0.199 nan 8.250 nan 0.000 0.417 81 T N 0.873 115.095 114.554 -0.553 0.000 2.909 81 T HA 0.308 4.658 4.350 -0.000 0.000 0.286 81 T C 0.731 175.231 174.700 -0.333 0.000 1.002 81 T CA -0.538 61.323 62.100 -0.399 0.000 1.074 81 T CB 1.476 70.331 68.868 -0.022 0.000 0.984 81 T HN 0.494 nan 8.240 nan 0.000 0.495 82 R N 0.735 121.037 120.500 -0.330 0.000 2.167 82 R HA 0.412 4.752 4.340 -0.000 0.000 0.201 82 R C -0.138 176.077 176.300 -0.143 0.000 1.024 82 R CA 0.380 56.343 56.100 -0.228 0.000 1.053 82 R CB 0.349 30.523 30.300 -0.210 0.000 0.987 82 R HN 0.417 nan 8.270 nan 0.000 0.493 83 L N -0.248 120.892 121.223 -0.138 0.000 2.455 83 L HA 0.651 4.991 4.340 -0.000 0.000 0.264 83 L C -1.671 175.234 176.870 0.058 0.000 0.968 83 L CA -0.914 53.928 54.840 0.003 0.000 0.827 83 L CB 2.485 44.557 42.059 0.023 0.000 1.317 83 L HN -0.018 nan 8.230 nan 0.000 0.407 84 A N 3.283 126.218 122.820 0.191 0.000 2.480 84 A HA 0.825 5.145 4.320 -0.000 0.000 0.289 84 A C -1.303 176.459 177.584 0.296 0.000 1.044 84 A CA -0.381 51.767 52.037 0.186 0.000 0.761 84 A CB 0.817 19.973 19.000 0.259 0.000 1.289 84 A HN 0.616 nan 8.150 nan 0.000 0.401 85 F N -0.206 119.806 119.950 0.103 0.000 2.923 85 F HA 0.982 5.509 4.527 -0.000 0.000 0.323 85 F C -0.154 175.669 175.800 0.038 0.000 1.189 85 F CA -0.757 57.295 58.000 0.088 0.000 0.930 85 F CB 1.103 40.144 39.000 0.069 0.000 1.414 85 F HN 1.256 nan 8.300 nan 0.000 0.496 86 A N -0.281 122.740 122.820 0.334 0.000 2.599 86 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 86 A C -0.452 177.269 177.584 0.228 0.000 1.101 86 A CA -0.264 51.864 52.037 0.152 0.000 0.674 86 A CB 1.031 20.111 19.000 0.134 0.000 1.277 86 A HN 2.486 nan 8.150 nan 0.000 0.419 87 G N -1.342 107.614 108.800 0.260 0.000 2.356 87 G HA2 0.566 4.526 3.960 -0.000 0.000 0.266 87 G HA3 0.566 4.526 3.960 -0.000 0.000 0.266 87 G C -1.889 173.380 174.900 0.615 0.000 1.312 87 G CA -0.095 45.291 45.100 0.477 0.000 0.922 87 G HN 1.486 nan 8.290 nan 0.000 0.480 88 L N -0.914 120.552 121.223 0.405 0.000 2.465 88 L HA 0.727 5.067 4.340 -0.000 0.000 0.257 88 L C -0.755 176.071 176.870 -0.074 0.000 0.988 88 L CA -0.975 53.887 54.840 0.037 0.000 0.827 88 L CB 2.608 44.651 42.059 -0.025 0.000 1.397 88 L HN 0.508 nan 8.230 nan 0.000 0.410 89 K N 1.105 121.391 120.400 -0.190 0.000 2.463 89 K HA 0.426 4.746 4.320 -0.000 0.000 0.255 89 K C -1.813 174.794 176.600 0.011 0.000 0.942 89 K CA -0.732 55.489 56.287 -0.110 0.000 0.814 89 K CB 2.066 34.451 32.500 -0.192 0.000 1.122 89 K HN 0.386 nan 8.250 nan 0.000 0.425 90 Y N 3.354 123.624 120.300 -0.050 0.000 2.854 90 Y HA 0.220 4.770 4.550 -0.000 0.000 0.330 90 Y C 0.831 176.735 175.900 0.007 0.000 1.037 90 Y CA -0.629 57.462 58.100 -0.015 0.000 1.263 90 Y CB -0.339 38.127 38.460 0.009 0.000 1.120 90 Y HN 0.937 nan 8.280 nan 0.000 0.532 91 A N 3.402 126.363 122.820 0.235 0.000 3.591 91 A HA -0.382 3.938 4.320 -0.000 0.000 0.335 91 A C 1.200 178.811 177.584 0.045 0.000 3.074 91 A CA 2.882 54.972 52.037 0.089 0.000 0.902 91 A CB -1.252 17.769 19.000 0.036 0.000 1.059 91 A HN 0.580 nan 8.150 nan 0.000 0.428 92 D N -1.774 118.619 120.400 -0.011 0.000 2.563 92 D HA 0.395 5.035 4.640 -0.000 0.000 0.237 92 D C 1.121 177.508 176.300 0.146 0.000 1.282 92 D CA 0.621 54.654 54.000 0.056 0.000 0.816 92 D CB 0.471 41.300 40.800 0.050 0.000 1.066 92 D HN 0.390 nan 8.370 nan 0.000 0.501 93 V N -1.410 118.573 119.914 0.115 0.000 3.125 93 V HA 0.560 4.680 4.120 -0.000 0.000 0.249 93 V C 1.370 177.642 176.094 0.296 0.000 1.113 93 V CA 0.606 63.061 62.300 0.258 0.000 1.106 93 V CB -0.264 31.664 31.823 0.174 0.000 0.768 93 V HN 0.297 nan 8.190 nan 0.000 0.468 94 G N 0.567 109.422 108.800 0.092 0.000 2.298 94 G HA2 0.182 4.142 3.960 -0.000 0.000 0.309 94 G HA3 0.182 4.142 3.960 -0.000 0.000 0.309 94 G C -0.241 174.549 174.900 -0.183 0.000 1.279 94 G CA 0.152 45.160 45.100 -0.153 0.000 1.042 94 G HN 0.913 nan 8.290 nan 0.000 0.480 95 S N -1.047 114.432 115.700 -0.369 0.000 2.841 95 S HA 0.982 5.452 4.470 -0.000 0.000 0.274 95 S C -0.391 174.218 174.600 0.015 0.000 1.044 95 S CA 0.388 58.519 58.200 -0.115 0.000 0.952 95 S CB 2.195 65.373 63.200 -0.036 0.000 1.331 95 S HN 2.468 nan 8.310 nan 0.000 0.610 96 F N -0.027 119.919 119.950 -0.006 0.000 3.008 96 F HA 0.390 4.917 4.527 -0.000 0.000 0.337 96 F C -2.746 173.172 175.800 0.197 0.000 1.105 96 F CA -0.153 57.895 58.000 0.080 0.000 0.866 96 F CB 0.088 39.152 39.000 0.107 0.000 1.571 96 F HN 1.135 nan 8.300 nan 0.000 0.448 97 D N 1.789 122.858 120.400 1.116 0.000 3.133 97 D HA 0.314 4.954 4.640 -0.000 0.000 0.282 97 D C -2.173 174.344 176.300 0.360 0.000 1.059 97 D CA -0.459 53.894 54.000 0.587 0.000 0.721 97 D CB 0.411 41.403 40.800 0.320 0.000 1.558 97 D HN 0.940 nan 8.370 nan 0.000 0.467 98 Y N 0.669 121.100 120.300 0.218 0.000 2.521 98 Y HA 0.590 5.140 4.550 -0.000 0.000 0.328 98 Y C -0.334 175.665 175.900 0.165 0.000 1.151 98 Y CA 0.034 58.218 58.100 0.141 0.000 1.054 98 Y CB 1.414 40.010 38.460 0.226 0.000 1.338 98 Y HN 1.341 nan 8.280 nan 0.000 0.453 99 G N 3.994 113.128 108.800 0.557 0.000 2.291 99 G HA2 0.014 3.974 3.960 -0.000 0.000 0.249 99 G HA3 0.014 3.974 3.960 -0.000 0.000 0.249 99 G C -1.887 173.122 174.900 0.181 0.000 1.340 99 G CA -0.896 44.471 45.100 0.444 0.000 1.017 99 G HN 0.804 nan 8.290 nan 0.000 0.470 100 R N 1.100 121.729 120.500 0.215 0.000 2.230 100 R HA 0.536 4.876 4.340 -0.000 0.000 0.337 100 R C -0.127 176.266 176.300 0.155 0.000 1.063 100 R CA -0.288 55.879 56.100 0.112 0.000 0.935 100 R CB 0.021 30.369 30.300 0.080 0.000 1.121 100 R HN 0.616 nan 8.270 nan 0.000 0.486 101 N N 2.651 121.338 118.700 -0.022 0.000 3.294 101 N HA 0.230 4.970 4.740 -0.000 0.000 0.355 101 N C -1.534 173.877 175.510 -0.165 0.000 1.497 101 N CA -0.655 52.302 53.050 -0.155 0.000 0.707 101 N CB 0.605 38.668 38.487 -0.707 0.000 1.732 101 N HN 0.345 nan 8.380 nan 0.000 0.640 102 Y N -0.190 120.001 120.300 -0.181 0.000 2.310 102 Y HA 0.468 5.018 4.550 -0.000 0.000 0.326 102 Y C 1.356 177.230 175.900 -0.044 0.000 1.151 102 Y CA -0.461 57.572 58.100 -0.112 0.000 1.195 102 Y CB 1.129 39.472 38.460 -0.196 0.000 1.210 102 Y HN 0.524 nan 8.280 nan 0.000 0.483 103 G N 0.694 109.606 108.800 0.186 0.000 2.606 103 G HA2 0.264 4.224 3.960 -0.000 0.000 0.252 103 G HA3 0.264 4.224 3.960 -0.000 0.000 0.252 103 G C 0.922 175.929 174.900 0.179 0.000 1.206 103 G CA -0.269 44.967 45.100 0.226 0.000 0.861 103 G HN 0.700 nan 8.290 nan 0.000 0.561 104 V N -0.495 119.445 119.914 0.044 0.000 2.515 104 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 104 V C 2.376 178.511 176.094 0.069 0.000 1.058 104 V CA 1.098 63.397 62.300 -0.002 0.000 1.064 104 V CB -0.805 30.941 31.823 -0.129 0.000 0.675 104 V HN 0.349 nan 8.190 nan 0.000 0.461 105 V N -0.055 119.915 119.914 0.093 0.000 3.570 105 V HA 0.030 4.149 4.120 -0.000 0.000 0.293 105 V C 1.536 177.716 176.094 0.143 0.000 1.237 105 V CA 1.005 63.367 62.300 0.103 0.000 1.226 105 V CB -1.106 30.797 31.823 0.133 0.000 1.028 105 V HN 0.765 nan 8.190 nan 0.000 0.430 106 Y N -0.973 119.369 120.300 0.070 0.000 2.481 106 Y HA 0.075 4.625 4.550 -0.000 0.000 0.258 106 Y C 1.974 177.888 175.900 0.023 0.000 1.103 106 Y CA 0.379 58.524 58.100 0.074 0.000 1.287 106 Y CB 0.464 39.016 38.460 0.153 0.000 1.108 106 Y HN 0.342 nan 8.280 nan 0.000 0.529 107 D N 0.579 121.110 120.400 0.219 0.000 2.190 107 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 107 D C 1.942 178.261 176.300 0.031 0.000 0.992 107 D CA 1.609 55.701 54.000 0.153 0.000 0.854 107 D CB 0.075 40.930 40.800 0.091 0.000 0.936 107 D HN 0.528 nan 8.370 nan 0.000 0.462 108 A N -0.464 122.301 122.820 -0.093 0.000 1.944 108 A HA 0.148 4.467 4.320 -0.000 0.000 0.207 108 A C 2.173 179.562 177.584 -0.324 0.000 1.265 108 A CA -0.057 51.782 52.037 -0.331 0.000 0.712 108 A CB -0.704 18.139 19.000 -0.261 0.000 0.915 108 A HN 0.182 nan 8.150 nan 0.000 0.470 109 L N 0.161 121.241 121.223 -0.239 0.000 2.021 109 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 109 L C 2.622 179.250 176.870 -0.402 0.000 1.074 109 L CA 1.561 56.218 54.840 -0.304 0.000 0.760 109 L CB -0.613 41.276 42.059 -0.284 0.000 0.889 109 L HN 0.503 nan 8.230 nan 0.000 0.433 110 G N -1.287 107.169 108.800 -0.575 0.000 2.672 110 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.218 110 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.218 110 G C 1.092 176.029 174.900 0.062 0.000 1.238 110 G CA 1.199 46.084 45.100 -0.358 0.000 0.791 110 G HN 0.378 nan 8.290 nan 0.000 0.606 111 Y N 1.193 121.466 120.300 -0.046 0.000 2.433 111 Y HA -0.294 4.256 4.550 -0.000 0.000 0.270 111 Y C 3.009 178.861 175.900 -0.081 0.000 1.334 111 Y CA 1.725 59.837 58.100 0.019 0.000 1.134 111 Y CB -1.353 37.131 38.460 0.040 0.000 0.897 111 Y HN 0.472 nan 8.280 nan 0.000 0.550 112 T N -3.714 110.866 114.554 0.044 0.000 3.129 112 T HA 0.171 4.520 4.350 -0.000 0.000 0.267 112 T C -0.062 174.595 174.700 -0.071 0.000 1.018 112 T CA 0.090 62.167 62.100 -0.038 0.000 0.903 112 T CB 0.100 68.954 68.868 -0.024 0.000 1.067 112 T HN 0.057 nan 8.240 nan 0.000 0.549 113 D N 1.067 121.424 120.400 -0.072 0.000 2.472 113 D HA 0.445 5.085 4.640 -0.000 0.000 0.234 113 D C 0.526 176.798 176.300 -0.046 0.000 1.088 113 D CA -0.536 53.443 54.000 -0.035 0.000 0.882 113 D CB 0.602 41.400 40.800 -0.003 0.000 1.037 113 D HN 0.201 nan 8.370 nan 0.000 0.520 114 M N 2.233 121.790 119.600 -0.072 0.000 1.830 114 M HA 0.016 4.496 4.480 -0.000 0.000 0.399 114 M C 0.145 176.396 176.300 -0.082 0.000 0.822 114 M CA -0.061 55.173 55.300 -0.109 0.000 1.183 114 M CB -0.042 32.386 32.600 -0.288 0.000 2.400 114 M HN 0.163 nan 8.290 nan 0.000 0.857 115 L N 2.334 123.521 121.223 -0.060 0.000 2.640 115 L HA -0.042 4.298 4.340 -0.000 0.000 0.300 115 L C -1.382 175.418 176.870 -0.117 0.000 1.259 115 L CA -0.487 54.324 54.840 -0.050 0.000 0.879 115 L CB -0.709 41.376 42.059 0.042 0.000 1.125 115 L HN -0.086 nan 8.230 nan 0.000 0.507 116 P HA -0.078 nan 4.420 nan 0.000 0.239 116 P C 0.593 177.496 177.300 -0.661 0.000 1.184 116 P CA 0.938 63.770 63.100 -0.447 0.000 0.760 116 P CB 0.331 31.587 31.700 -0.741 0.000 0.884 117 E N -4.005 115.885 120.200 -0.517 0.000 2.090 117 E HA 0.067 4.417 4.350 -0.000 0.000 0.208 117 E C 0.370 176.610 176.600 -0.599 0.000 1.032 117 E CA 0.196 56.211 56.400 -0.642 0.000 1.430 117 E CB -0.423 28.674 29.700 -1.006 0.000 3.680 117 E HN -0.106 nan 8.360 nan 0.000 1.007 118 F N 0.821 120.730 119.950 -0.068 0.000 2.935 118 F HA 0.726 5.253 4.527 -0.000 0.000 0.167 118 F C 1.635 177.458 175.800 0.038 0.000 1.379 118 F CA 0.325 58.321 58.000 -0.007 0.000 0.910 118 F CB -0.737 38.285 39.000 0.036 0.000 2.105 118 F HN 0.082 nan 8.300 nan 0.000 0.514 119 G N -0.524 108.507 108.800 0.384 0.000 2.914 119 G HA2 0.244 4.204 3.960 -0.000 0.000 0.254 119 G HA3 0.244 4.204 3.960 -0.000 0.000 0.254 119 G C 0.650 175.646 174.900 0.161 0.000 1.449 119 G CA 0.094 45.367 45.100 0.288 0.000 0.925 119 G HN 1.946 nan 8.290 nan 0.000 0.555 120 G N -1.288 107.564 108.800 0.088 0.000 2.338 120 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.296 120 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.296 120 G C 0.428 175.312 174.900 -0.026 0.000 1.040 120 G CA 1.277 46.385 45.100 0.014 0.000 1.004 120 G HN 1.184 nan 8.290 nan 0.000 0.509 121 D N -0.702 119.693 120.400 -0.009 0.000 2.323 121 D HA 0.088 4.728 4.640 -0.000 0.000 0.209 121 D C 2.381 178.521 176.300 -0.266 0.000 0.973 121 D CA 1.409 55.338 54.000 -0.118 0.000 0.874 121 D CB 0.148 40.959 40.800 0.018 0.000 0.930 121 D HN 0.470 nan 8.370 nan 0.000 0.521 122 T N -1.226 113.263 114.554 -0.109 0.000 3.219 122 T HA 0.339 4.689 4.350 -0.000 0.000 0.249 122 T C 0.838 175.520 174.700 -0.030 0.000 1.099 122 T CA -0.175 61.906 62.100 -0.031 0.000 0.988 122 T CB 0.259 69.165 68.868 0.064 0.000 0.999 122 T HN 0.056 nan 8.240 nan 0.000 0.550 123 A N 1.097 123.826 122.820 -0.153 0.000 3.047 123 A HA 0.618 4.938 4.320 -0.000 0.000 0.337 123 A C -0.360 177.242 177.584 0.030 0.000 1.143 123 A CA -0.976 51.096 52.037 0.059 0.000 0.905 123 A CB -0.354 18.756 19.000 0.184 0.000 1.088 123 A HN 0.431 nan 8.150 nan 0.000 0.488 124 Y N 0.595 120.949 120.300 0.089 0.000 2.469 124 Y HA 0.195 4.745 4.550 -0.000 0.000 0.353 124 Y C 1.147 177.068 175.900 0.035 0.000 1.269 124 Y CA 0.750 58.876 58.100 0.043 0.000 1.504 124 Y CB 0.563 39.039 38.460 0.027 0.000 1.369 124 Y HN 0.472 nan 8.280 nan 0.000 0.654 125 S N 1.106 116.887 115.700 0.135 0.000 2.449 125 S HA 0.280 4.750 4.470 -0.000 0.000 0.310 125 S C -0.878 173.725 174.600 0.005 0.000 1.096 125 S CA -0.832 57.387 58.200 0.032 0.000 1.095 125 S CB 1.034 64.213 63.200 -0.034 0.000 1.007 125 S HN 0.745 nan 8.310 nan 0.000 0.474 126 D N 0.937 121.320 120.400 -0.028 0.000 3.062 126 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 126 D C -0.783 175.450 176.300 -0.112 0.000 1.097 126 D CA 0.556 54.500 54.000 -0.093 0.000 0.858 126 D CB -0.947 39.799 40.800 -0.090 0.000 1.092 126 D HN 0.636 nan 8.370 nan 0.000 0.438 127 D N -0.839 119.558 120.400 -0.005 0.000 3.058 127 D HA 0.303 4.943 4.640 -0.000 0.000 0.272 127 D C 0.912 177.299 176.300 0.146 0.000 1.350 127 D CA -0.499 53.541 54.000 0.067 0.000 0.863 127 D CB -0.145 40.804 40.800 0.248 0.000 1.064 127 D HN 0.048 nan 8.370 nan 0.000 0.488 128 F N -0.784 119.141 119.950 -0.042 0.000 2.523 128 F HA -0.371 4.156 4.527 -0.000 0.000 0.759 128 F C 1.004 176.714 175.800 -0.151 0.000 0.486 128 F CA 0.982 58.841 58.000 -0.235 0.000 0.756 128 F CB -1.338 37.504 39.000 -0.263 0.000 1.613 128 F HN 0.105 nan 8.300 nan 0.000 0.280 129 F N -0.108 120.050 119.950 0.345 0.000 2.653 129 F HA 0.373 4.900 4.527 -0.000 0.000 0.304 129 F C 1.472 177.389 175.800 0.195 0.000 1.092 129 F CA 0.559 58.677 58.000 0.196 0.000 1.279 129 F CB 0.307 39.392 39.000 0.142 0.000 1.044 129 F HN 0.149 nan 8.300 nan 0.000 0.564 130 V N -2.690 117.465 119.914 0.400 0.000 3.570 130 V HA 0.637 4.756 4.120 -0.000 0.000 0.257 130 V C 0.822 177.137 176.094 0.368 0.000 1.272 130 V CA 0.838 63.350 62.300 0.353 0.000 1.079 130 V CB 0.083 32.095 31.823 0.314 0.000 0.829 130 V HN 0.057 nan 8.190 nan 0.000 0.454 131 G N 0.266 109.228 108.800 0.271 0.000 3.108 131 G HA2 0.556 4.516 3.960 -0.000 0.000 0.268 131 G HA3 0.556 4.516 3.960 -0.000 0.000 0.268 131 G C -0.720 174.170 174.900 -0.017 0.000 1.361 131 G CA -1.314 43.897 45.100 0.186 0.000 1.047 131 G HN 0.413 nan 8.290 nan 0.000 0.540 132 R N -1.331 118.989 120.500 -0.300 0.000 2.738 132 R HA 0.478 4.818 4.340 -0.000 0.000 0.268 132 R C -0.623 175.563 176.300 -0.189 0.000 1.062 132 R CA -0.089 55.734 56.100 -0.462 0.000 1.158 132 R CB 0.635 30.574 30.300 -0.602 0.000 1.046 132 R HN 0.327 nan 8.270 nan 0.000 0.493 133 V N -1.480 118.346 119.914 -0.146 0.000 3.264 133 V HA 0.528 4.648 4.120 -0.000 0.000 0.294 133 V C 0.013 176.058 176.094 -0.081 0.000 1.429 133 V CA -1.219 61.028 62.300 -0.089 0.000 1.053 133 V CB 1.857 33.651 31.823 -0.048 0.000 1.128 133 V HN 0.956 nan 8.190 nan 0.000 0.452 134 G N -0.570 108.190 108.800 -0.066 0.000 2.461 134 G HA2 0.615 4.575 3.960 -0.000 0.000 0.329 134 G HA3 0.615 4.575 3.960 -0.000 0.000 0.329 134 G C 0.676 175.544 174.900 -0.055 0.000 1.170 134 G CA -0.241 44.837 45.100 -0.037 0.000 0.935 134 G HN 2.317 nan 8.290 nan 0.000 0.492 135 G N -1.414 107.362 108.800 -0.041 0.000 2.372 135 G HA2 0.163 4.123 3.960 -0.000 0.000 0.290 135 G HA3 0.163 4.123 3.960 -0.000 0.000 0.290 135 G C 0.059 174.752 174.900 -0.345 0.000 0.965 135 G CA 0.405 45.400 45.100 -0.175 0.000 1.263 135 G HN 1.766 nan 8.290 nan 0.000 0.498 136 V N -1.501 118.169 119.914 -0.406 0.000 2.555 136 V HA 0.958 5.078 4.120 -0.000 0.000 0.302 136 V C 0.309 176.140 176.094 -0.438 0.000 1.038 136 V CA -0.875 61.232 62.300 -0.321 0.000 0.887 136 V CB 1.999 33.733 31.823 -0.149 0.000 0.991 136 V HN 1.695 nan 8.190 nan 0.000 0.434 137 A N 2.445 125.085 122.820 -0.300 0.000 2.287 137 A HA 0.779 5.099 4.320 -0.000 0.000 0.317 137 A C 0.096 177.543 177.584 -0.228 0.000 1.220 137 A CA -0.433 51.423 52.037 -0.302 0.000 0.835 137 A CB 1.170 20.033 19.000 -0.229 0.000 1.180 137 A HN 0.906 nan 8.150 nan 0.000 0.500 138 T N 2.905 117.252 114.554 -0.346 0.000 2.977 138 T HA 0.322 4.672 4.350 -0.000 0.000 0.346 138 T C -1.064 173.540 174.700 -0.159 0.000 1.140 138 T CA 0.060 62.041 62.100 -0.199 0.000 1.040 138 T CB -0.374 68.385 68.868 -0.182 0.000 1.046 138 T HN 0.509 nan 8.240 nan 0.000 0.494 139 Y N 4.386 124.566 120.300 -0.201 0.000 2.327 139 Y HA 0.607 5.157 4.550 -0.000 0.000 0.336 139 Y C 0.323 176.124 175.900 -0.165 0.000 1.035 139 Y CA -0.764 57.271 58.100 -0.108 0.000 1.165 139 Y CB 0.508 38.947 38.460 -0.035 0.000 1.181 139 Y HN 0.493 nan 8.280 nan 0.000 0.494 140 R N 3.796 124.077 120.500 -0.366 0.000 2.943 140 R HA 0.494 4.834 4.340 -0.000 0.000 0.246 140 R C -1.229 174.685 176.300 -0.644 0.000 1.201 140 R CA -1.261 54.635 56.100 -0.339 0.000 1.056 140 R CB 1.483 31.691 30.300 -0.153 0.000 1.243 140 R HN 0.756 nan 8.270 nan 0.000 0.498 141 N N -0.493 118.045 118.700 -0.270 0.000 2.555 141 N HA 0.198 4.938 4.740 -0.000 0.000 0.265 141 N C -1.900 173.602 175.510 -0.012 0.000 1.135 141 N CA -0.213 52.759 53.050 -0.130 0.000 0.925 141 N CB 2.273 40.757 38.487 -0.006 0.000 1.662 141 N HN 0.436 nan 8.380 nan 0.000 0.489 142 S N 0.836 116.522 115.700 -0.023 0.000 2.569 142 S HA 0.448 4.918 4.470 -0.000 0.000 0.280 142 S C -0.350 174.251 174.600 0.003 0.000 1.111 142 S CA -0.572 57.636 58.200 0.014 0.000 0.887 142 S CB 1.287 64.497 63.200 0.015 0.000 1.095 142 S HN 0.668 nan 8.310 nan 0.000 0.476 143 N N 1.338 120.048 118.700 0.017 0.000 2.707 143 N HA -0.217 4.522 4.740 -0.000 0.000 0.253 143 N C -0.442 175.122 175.510 0.090 0.000 0.998 143 N CA 0.730 53.790 53.050 0.016 0.000 0.751 143 N CB -1.045 37.438 38.487 -0.008 0.000 0.920 143 N HN 0.769 nan 8.380 nan 0.000 0.539 144 F N -0.577 119.244 119.950 -0.215 0.000 3.027 144 F HA -0.314 4.213 4.527 -0.000 0.000 0.276 144 F C -0.033 175.613 175.800 -0.257 0.000 0.967 144 F CA 1.284 59.051 58.000 -0.389 0.000 0.929 144 F CB -1.822 37.066 39.000 -0.186 0.000 0.873 144 F HN 0.321 nan 8.300 nan 0.000 0.787 145 F N -1.412 118.599 119.950 0.102 0.000 2.972 145 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 145 F C 1.339 177.171 175.800 0.054 0.000 0.841 145 F CA 0.841 58.872 58.000 0.052 0.000 1.302 145 F CB -1.572 37.419 39.000 -0.014 0.000 1.364 145 F HN 0.876 nan 8.300 nan 0.000 0.530 146 G N -0.610 108.264 108.800 0.124 0.000 2.168 146 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 146 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 146 G C 0.889 175.855 174.900 0.110 0.000 0.977 146 G CA 0.578 45.735 45.100 0.096 0.000 0.659 146 G HN 0.602 nan 8.290 nan 0.000 0.533 147 L N -0.903 120.424 121.223 0.173 0.000 2.249 147 L HA 0.286 4.625 4.340 -0.000 0.000 0.207 147 L C 0.991 177.917 176.870 0.094 0.000 1.090 147 L CA 0.742 55.678 54.840 0.160 0.000 0.802 147 L CB 0.337 42.543 42.059 0.244 0.000 0.947 147 L HN 0.127 nan 8.230 nan 0.000 0.453 148 V N 0.201 120.158 119.914 0.072 0.000 2.320 148 V HA 0.180 4.299 4.120 -0.000 0.000 0.268 148 V C -0.604 175.451 176.094 -0.064 0.000 1.021 148 V CA -0.957 61.334 62.300 -0.015 0.000 0.813 148 V CB 0.813 32.589 31.823 -0.078 0.000 1.054 148 V HN 0.068 nan 8.190 nan 0.000 0.444 149 D N 3.065 123.432 120.400 -0.054 0.000 2.795 149 D HA 0.083 4.723 4.640 -0.000 0.000 0.221 149 D C 1.449 177.630 176.300 -0.198 0.000 1.108 149 D CA 2.512 56.463 54.000 -0.083 0.000 0.832 149 D CB 0.879 41.650 40.800 -0.048 0.000 1.183 149 D HN 0.955 nan 8.370 nan 0.000 0.503 150 G N 1.664 110.333 108.800 -0.219 0.000 2.205 150 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.261 150 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.261 150 G C 0.296 174.807 174.900 -0.648 0.000 0.980 150 G CA 0.577 45.439 45.100 -0.397 0.000 0.632 150 G HN 0.638 nan 8.290 nan 0.000 0.533 151 L N 1.361 122.285 121.223 -0.498 0.000 2.272 151 L HA 0.738 5.078 4.340 -0.000 0.000 0.284 151 L C -0.577 176.252 176.870 -0.068 0.000 1.045 151 L CA -1.626 52.997 54.840 -0.362 0.000 0.842 151 L CB 0.368 42.274 42.059 -0.254 0.000 1.224 151 L HN 0.137 nan 8.230 nan 0.000 0.430 152 N N 4.186 122.904 118.700 0.031 0.000 2.404 152 N HA 0.642 5.382 4.740 -0.000 0.000 0.297 152 N C -0.756 174.956 175.510 0.337 0.000 1.163 152 N CA -0.196 52.951 53.050 0.162 0.000 0.864 152 N CB 2.193 40.742 38.487 0.104 0.000 1.247 152 N HN 0.612 nan 8.380 nan 0.000 0.510 153 F N -1.156 118.822 119.950 0.046 0.000 2.922 153 F HA 0.938 5.465 4.527 -0.000 0.000 0.345 153 F C -1.359 174.493 175.800 0.087 0.000 1.209 153 F CA -1.693 56.352 58.000 0.073 0.000 1.018 153 F CB 0.674 39.733 39.000 0.099 0.000 1.472 153 F HN 0.597 nan 8.300 nan 0.000 0.521 154 A N 0.265 123.026 122.820 -0.098 0.000 2.581 154 A HA 0.663 4.983 4.320 -0.000 0.000 0.294 154 A C -1.996 175.511 177.584 -0.128 0.000 1.035 154 A CA -0.131 51.815 52.037 -0.152 0.000 0.684 154 A CB 0.663 19.632 19.000 -0.052 0.000 1.282 154 A HN 2.425 nan 8.150 nan 0.000 0.417 155 V N 0.441 120.278 119.914 -0.129 0.000 3.114 155 V HA 0.977 5.097 4.120 -0.000 0.000 0.308 155 V C -1.159 174.818 176.094 -0.195 0.000 1.168 155 V CA 0.212 62.397 62.300 -0.192 0.000 1.015 155 V CB 1.904 33.597 31.823 -0.216 0.000 1.050 155 V HN 1.949 nan 8.190 nan 0.000 0.433 156 Q N 3.151 122.743 119.800 -0.347 0.000 2.545 156 Q HA 0.460 4.800 4.340 -0.000 0.000 0.273 156 Q C -2.455 173.320 176.000 -0.375 0.000 0.975 156 Q CA -0.747 54.917 55.803 -0.233 0.000 0.876 156 Q CB 2.195 30.847 28.738 -0.145 0.000 1.472 156 Q HN 0.851 nan 8.270 nan 0.000 0.389 157 Y N 1.601 121.875 120.300 -0.043 0.000 2.420 157 Y HA 0.687 5.236 4.550 -0.000 0.000 0.334 157 Y C -0.339 175.570 175.900 0.015 0.000 1.094 157 Y CA -1.166 56.941 58.100 0.012 0.000 1.126 157 Y CB 1.716 40.172 38.460 -0.006 0.000 1.217 157 Y HN 0.551 nan 8.280 nan 0.000 0.462 158 L N 2.087 123.424 121.223 0.190 0.000 2.381 158 L HA 0.794 5.134 4.340 -0.000 0.000 0.274 158 L C -0.076 176.821 176.870 0.046 0.000 0.988 158 L CA -0.582 54.316 54.840 0.096 0.000 0.824 158 L CB 1.286 43.399 42.059 0.089 0.000 1.263 158 L HN 0.716 nan 8.230 nan 0.000 0.410 159 G N 2.602 111.398 108.800 -0.006 0.000 2.594 159 G HA2 0.174 4.134 3.960 -0.000 0.000 0.243 159 G HA3 0.174 4.134 3.960 -0.000 0.000 0.243 159 G C -0.604 174.303 174.900 0.012 0.000 1.229 159 G CA -0.623 44.482 45.100 0.008 0.000 0.843 159 G HN 0.873 nan 8.290 nan 0.000 0.578 160 K N 0.945 121.363 120.400 0.029 0.000 2.351 160 K HA 0.066 4.386 4.320 -0.000 0.000 0.287 160 K C -0.536 176.070 176.600 0.010 0.000 1.068 160 K CA -0.025 56.275 56.287 0.021 0.000 0.998 160 K CB -0.036 32.482 32.500 0.030 0.000 0.968 160 K HN 0.325 nan 8.250 nan 0.000 0.464 161 N N 4.038 122.732 118.700 -0.010 0.000 2.746 161 N HA 0.069 4.809 4.740 -0.000 0.000 0.250 161 N C -1.030 174.464 175.510 -0.027 0.000 1.146 161 N CA -0.369 52.668 53.050 -0.021 0.000 0.828 161 N CB 1.396 39.858 38.487 -0.043 0.000 1.158 161 N HN 0.530 nan 8.380 nan 0.000 0.519 162 E N 1.130 121.324 120.200 -0.010 0.000 2.330 162 E HA 0.044 4.394 4.350 -0.000 0.000 0.210 162 E C 0.450 177.044 176.600 -0.009 0.000 1.256 162 E CA -0.046 56.349 56.400 -0.008 0.000 1.346 162 E CB 0.288 29.989 29.700 0.002 0.000 1.308 162 E HN 0.408 nan 8.360 nan 0.000 0.441 163 R N 0.574 121.063 120.500 -0.018 0.000 3.213 163 R HA -0.033 4.307 4.340 -0.000 0.000 0.284 163 R C 0.943 177.238 176.300 -0.009 0.000 1.096 163 R CA -0.022 56.069 56.100 -0.014 0.000 1.168 163 R CB 0.286 30.572 30.300 -0.024 0.000 1.133 163 R HN 0.039 nan 8.270 nan 0.000 0.540 164 D N -0.034 120.361 120.400 -0.008 0.000 2.162 164 D HA -0.023 4.617 4.640 -0.000 0.000 0.203 164 D C 0.254 176.552 176.300 -0.004 0.000 0.967 164 D CA 1.250 55.248 54.000 -0.004 0.000 0.840 164 D CB 0.147 40.944 40.800 -0.004 0.000 0.972 164 D HN 0.402 nan 8.370 nan 0.000 0.482 165 T N -0.061 114.487 114.554 -0.010 0.000 2.934 165 T HA 0.467 4.817 4.350 -0.000 0.000 0.283 165 T C 1.154 175.856 174.700 0.004 0.000 1.005 165 T CA -0.353 61.741 62.100 -0.009 0.000 1.041 165 T CB 2.157 71.011 68.868 -0.023 0.000 1.042 165 T HN -0.073 nan 8.240 nan 0.000 0.505 166 A N 1.811 124.641 122.820 0.015 0.000 1.832 166 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 166 A C 2.044 179.690 177.584 0.102 0.000 1.204 166 A CA 1.425 53.507 52.037 0.075 0.000 0.606 166 A CB -0.667 18.374 19.000 0.068 0.000 0.849 166 A HN 0.770 nan 8.150 nan 0.000 0.445 167 R N -0.287 120.190 120.500 -0.039 0.000 2.397 167 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 167 R C 1.040 177.299 176.300 -0.069 0.000 1.102 167 R CA 1.226 57.233 56.100 -0.154 0.000 1.040 167 R CB -0.159 30.013 30.300 -0.213 0.000 0.844 167 R HN 0.441 nan 8.270 nan 0.000 0.478 168 R N -1.104 119.375 120.500 -0.036 0.000 2.549 168 R HA 0.256 4.596 4.340 -0.000 0.000 0.344 168 R C -0.188 176.047 176.300 -0.109 0.000 0.979 168 R CA -0.104 55.950 56.100 -0.076 0.000 1.140 168 R CB 1.021 31.282 30.300 -0.065 0.000 1.377 168 R HN 0.017 nan 8.270 nan 0.000 0.541 169 S N 1.968 117.611 115.700 -0.096 0.000 2.690 169 S HA 0.414 4.884 4.470 -0.000 0.000 0.285 169 S C -0.297 174.119 174.600 -0.307 0.000 1.135 169 S CA -0.533 57.585 58.200 -0.137 0.000 1.020 169 S CB 1.134 64.300 63.200 -0.056 0.000 1.159 169 S HN 0.465 nan 8.310 nan 0.000 0.534 170 N N -0.005 118.574 118.700 -0.202 0.000 5.024 170 N HA 0.089 4.829 4.740 -0.000 0.000 0.160 170 N C -0.477 175.033 175.510 -0.000 0.000 1.071 170 N CA -0.374 52.570 53.050 -0.176 0.000 1.071 170 N CB -0.195 38.053 38.487 -0.398 0.000 1.562 170 N HN 0.639 nan 8.380 nan 0.000 0.985 171 G N 1.044 109.894 108.800 0.082 0.000 2.525 171 G HA2 0.261 4.221 3.960 -0.000 0.000 0.276 171 G HA3 0.261 4.221 3.960 -0.000 0.000 0.276 171 G C -0.415 174.520 174.900 0.058 0.000 1.388 171 G CA -0.190 44.941 45.100 0.051 0.000 1.050 171 G HN 0.701 nan 8.290 nan 0.000 0.520 172 D N -0.671 119.747 120.400 0.030 0.000 2.229 172 D HA 0.550 5.190 4.640 -0.000 0.000 0.249 172 D C 0.172 176.483 176.300 0.017 0.000 1.027 172 D CA 0.063 54.083 54.000 0.033 0.000 0.923 172 D CB 1.726 42.557 40.800 0.052 0.000 1.174 172 D HN 0.592 nan 8.370 nan 0.000 0.443 173 G N -0.568 108.265 108.800 0.055 0.000 2.696 173 G HA2 0.527 4.486 3.960 -0.000 0.000 0.295 173 G HA3 0.527 4.486 3.960 -0.000 0.000 0.295 173 G C -1.392 173.623 174.900 0.192 0.000 1.398 173 G CA -0.427 44.751 45.100 0.130 0.000 0.920 173 G HN 0.361 nan 8.290 nan 0.000 0.492 174 V N -0.614 119.366 119.914 0.111 0.000 3.126 174 V HA 1.052 5.172 4.120 -0.000 0.000 0.314 174 V C 0.495 176.422 176.094 -0.278 0.000 1.138 174 V CA 0.620 62.788 62.300 -0.219 0.000 1.034 174 V CB 2.268 33.877 31.823 -0.357 0.000 1.075 174 V HN 1.880 nan 8.190 nan 0.000 0.442 175 G N 0.445 108.909 108.800 -0.560 0.000 2.328 175 G HA2 0.629 4.589 3.960 -0.000 0.000 0.299 175 G HA3 0.629 4.589 3.960 -0.000 0.000 0.299 175 G C -0.646 173.923 174.900 -0.551 0.000 1.435 175 G CA 0.383 45.029 45.100 -0.757 0.000 0.865 175 G HN 1.536 nan 8.290 nan 0.000 0.601 176 G N -1.250 107.313 108.800 -0.394 0.000 2.428 176 G HA2 0.933 4.893 3.960 -0.000 0.000 0.305 176 G HA3 0.933 4.893 3.960 -0.000 0.000 0.305 176 G C -0.640 174.221 174.900 -0.065 0.000 1.260 176 G CA 0.951 45.930 45.100 -0.202 0.000 0.853 176 G HN 2.338 nan 8.290 nan 0.000 0.480 177 S N -1.273 114.437 115.700 0.015 0.000 2.535 177 S HA 0.760 5.230 4.470 -0.000 0.000 0.272 177 S C -1.575 173.104 174.600 0.130 0.000 1.149 177 S CA -0.622 57.616 58.200 0.064 0.000 0.888 177 S CB 1.797 65.024 63.200 0.045 0.000 1.110 177 S HN 0.879 nan 8.310 nan 0.000 0.463 178 I N 2.190 122.838 120.570 0.131 0.000 2.689 178 I HA 0.802 4.972 4.170 -0.000 0.000 0.299 178 I C -0.364 175.843 176.117 0.149 0.000 1.059 178 I CA -0.075 61.327 61.300 0.170 0.000 1.055 178 I CB 2.534 40.629 38.000 0.159 0.000 1.243 178 I HN 1.010 nan 8.210 nan 0.000 0.425 179 S N 4.489 120.295 115.700 0.178 0.000 2.536 179 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 179 S C -1.560 173.176 174.600 0.227 0.000 1.134 179 S CA -0.692 57.626 58.200 0.196 0.000 0.897 179 S CB 1.386 64.696 63.200 0.183 0.000 1.094 179 S HN 0.642 nan 8.310 nan 0.000 0.473 180 Y N 1.068 121.443 120.300 0.126 0.000 2.358 180 Y HA 0.446 4.996 4.550 -0.000 0.000 0.324 180 Y C -1.364 174.621 175.900 0.142 0.000 1.123 180 Y CA -0.529 57.635 58.100 0.108 0.000 1.067 180 Y CB 1.405 39.905 38.460 0.068 0.000 1.230 180 Y HN 0.840 nan 8.280 nan 0.000 0.429 181 E N 6.181 126.672 120.200 0.485 0.000 2.129 181 E HA 0.172 4.522 4.350 -0.000 0.000 0.268 181 E C -1.995 174.960 176.600 0.591 0.000 0.900 181 E CA -0.934 55.710 56.400 0.407 0.000 0.755 181 E CB 2.429 32.210 29.700 0.135 0.000 1.117 181 E HN 0.465 nan 8.360 nan 0.000 0.410 182 Y N 3.338 123.858 120.300 0.366 0.000 2.373 182 Y HA 0.057 4.607 4.550 -0.000 0.000 0.327 182 Y C -0.355 175.582 175.900 0.063 0.000 1.036 182 Y CA -1.838 56.405 58.100 0.239 0.000 1.265 182 Y CB 0.367 38.951 38.460 0.206 0.000 1.108 182 Y HN 0.721 nan 8.280 nan 0.000 0.471 183 E N 3.800 123.682 120.200 -0.530 0.000 2.202 183 E HA -0.228 4.122 4.350 -0.000 0.000 0.169 183 E C 0.792 177.185 176.600 -0.346 0.000 1.536 183 E CA 1.301 57.367 56.400 -0.557 0.000 0.664 183 E CB -1.354 27.819 29.700 -0.878 0.000 1.064 183 E HN 1.375 nan 8.360 nan 0.000 0.327 184 G N 1.031 109.687 108.800 -0.240 0.000 2.308 184 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.221 184 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.221 184 G C 0.121 174.814 174.900 -0.346 0.000 1.032 184 G CA -0.032 44.802 45.100 -0.443 0.000 0.623 184 G HN 0.433 nan 8.290 nan 0.000 0.506 185 F N 1.854 121.568 119.950 -0.393 0.000 2.408 185 F HA 0.573 5.100 4.527 -0.000 0.000 0.344 185 F C 0.962 176.744 175.800 -0.029 0.000 1.112 185 F CA -0.247 57.633 58.000 -0.200 0.000 1.096 185 F CB 2.070 41.007 39.000 -0.105 0.000 1.129 185 F HN 0.261 nan 8.300 nan 0.000 0.486 186 G N 5.094 113.959 108.800 0.109 0.000 2.502 186 G HA2 0.543 4.503 3.960 -0.000 0.000 0.311 186 G HA3 0.543 4.503 3.960 -0.000 0.000 0.311 186 G C -1.329 173.791 174.900 0.367 0.000 1.270 186 G CA -0.458 44.786 45.100 0.240 0.000 0.948 186 G HN 0.616 nan 8.290 nan 0.000 0.487 187 I N 3.541 124.304 120.570 0.322 0.000 2.330 187 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 187 I C -0.625 175.592 176.117 0.165 0.000 1.001 187 I CA -0.584 60.847 61.300 0.218 0.000 1.193 187 I CB 1.474 39.556 38.000 0.136 0.000 1.345 187 I HN 0.204 nan 8.210 nan 0.000 0.461 188 V N 4.453 124.374 119.914 0.012 0.000 3.049 188 V HA 0.961 5.081 4.120 -0.000 0.000 0.309 188 V C -0.166 175.861 176.094 -0.113 0.000 1.148 188 V CA -0.654 61.603 62.300 -0.072 0.000 0.990 188 V CB 1.614 33.274 31.823 -0.272 0.000 1.039 188 V HN 0.833 nan 8.190 nan 0.000 0.430 189 G N 0.139 108.912 108.800 -0.045 0.000 2.703 189 G HA2 0.975 4.935 3.960 -0.000 0.000 0.294 189 G HA3 0.975 4.935 3.960 -0.000 0.000 0.294 189 G C -1.177 173.752 174.900 0.047 0.000 1.451 189 G CA 0.044 45.126 45.100 -0.030 0.000 0.869 189 G HN 1.698 nan 8.290 nan 0.000 0.516 190 A N -0.116 122.756 122.820 0.086 0.000 2.586 190 A HA 0.904 5.224 4.320 -0.000 0.000 0.290 190 A C -2.150 175.598 177.584 0.273 0.000 1.086 190 A CA -0.680 51.436 52.037 0.131 0.000 0.665 190 A CB 1.841 20.869 19.000 0.047 0.000 1.279 190 A HN 2.313 nan 8.150 nan 0.000 0.423 191 Y N -0.539 119.757 120.300 -0.008 0.000 2.522 191 Y HA 0.582 5.132 4.550 -0.000 0.000 0.326 191 Y C -0.388 175.423 175.900 -0.148 0.000 1.198 191 Y CA -0.415 57.705 58.100 0.034 0.000 1.112 191 Y CB 0.947 39.435 38.460 0.048 0.000 1.342 191 Y HN 1.782 nan 8.280 nan 0.000 0.460 192 G N 1.639 110.209 108.800 -0.384 0.000 2.687 192 G HA2 0.975 4.935 3.960 -0.000 0.000 0.291 192 G HA3 0.975 4.935 3.960 -0.000 0.000 0.291 192 G C -2.041 172.827 174.900 -0.054 0.000 1.420 192 G CA -0.468 44.272 45.100 -0.600 0.000 0.796 192 G HN 1.496 nan 8.290 nan 0.000 0.485 193 A N -1.444 121.609 122.820 0.388 0.000 2.580 193 A HA 0.915 5.235 4.320 -0.000 0.000 0.301 193 A C -0.657 176.901 177.584 -0.044 0.000 1.054 193 A CA 0.416 52.481 52.037 0.047 0.000 0.751 193 A CB 0.832 19.777 19.000 -0.092 0.000 1.275 193 A HN 2.509 nan 8.150 nan 0.000 0.403 194 A N 1.742 124.401 122.820 -0.269 0.000 2.587 194 A HA 0.796 5.116 4.320 -0.000 0.000 0.293 194 A C -1.132 176.291 177.584 -0.269 0.000 1.087 194 A CA -0.696 51.188 52.037 -0.254 0.000 0.692 194 A CB 0.837 19.630 19.000 -0.345 0.000 1.291 194 A HN 0.784 nan 8.150 nan 0.000 0.407 195 D N 1.200 121.525 120.400 -0.125 0.000 2.400 195 D HA 0.308 4.948 4.640 -0.000 0.000 0.238 195 D C 0.330 176.602 176.300 -0.046 0.000 1.157 195 D CA 0.362 54.311 54.000 -0.085 0.000 0.889 195 D CB 0.469 41.251 40.800 -0.029 0.000 1.199 195 D HN 0.531 nan 8.370 nan 0.000 0.436 196 R N -0.135 120.333 120.500 -0.054 0.000 2.549 196 R HA 0.556 4.896 4.340 -0.000 0.000 0.267 196 R C 0.473 176.770 176.300 -0.005 0.000 1.045 196 R CA -0.826 55.275 56.100 0.002 0.000 1.115 196 R CB 0.418 30.652 30.300 -0.111 0.000 1.121 196 R HN 0.497 nan 8.270 nan 0.000 0.543 197 T N -2.206 112.347 114.554 -0.000 0.000 2.945 197 T HA 0.158 4.508 4.350 -0.000 0.000 0.286 197 T C 0.977 175.674 174.700 -0.005 0.000 1.025 197 T CA -1.099 61.000 62.100 -0.002 0.000 1.039 197 T CB 1.126 69.996 68.868 0.002 0.000 1.068 197 T HN 0.572 nan 8.240 nan 0.000 0.497 198 N N 0.663 119.362 118.700 -0.002 0.000 2.184 198 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 198 N C 1.721 177.236 175.510 0.009 0.000 1.011 198 N CA 1.106 54.156 53.050 0.001 0.000 0.867 198 N CB -0.464 38.025 38.487 0.003 0.000 0.993 198 N HN 0.597 nan 8.380 nan 0.000 0.433 199 L N 1.121 122.353 121.223 0.015 0.000 2.156 199 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 199 L C 2.491 179.391 176.870 0.049 0.000 1.095 199 L CA 1.168 56.024 54.840 0.027 0.000 0.770 199 L CB -0.186 41.887 42.059 0.022 0.000 0.914 199 L HN 0.064 nan 8.230 nan 0.000 0.439 200 Q N -0.506 119.320 119.800 0.044 0.000 2.046 200 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 200 Q C 2.083 178.112 176.000 0.049 0.000 0.975 200 Q CA 1.889 57.735 55.803 0.071 0.000 0.836 200 Q CB -0.097 28.608 28.738 -0.054 0.000 0.896 200 Q HN 0.577 nan 8.270 nan 0.000 0.428 201 E N 0.148 120.349 120.200 0.003 0.000 2.150 201 E HA -0.124 4.225 4.350 -0.000 0.000 0.193 201 E C 1.283 177.900 176.600 0.028 0.000 0.985 201 E CA 0.861 57.261 56.400 -0.001 0.000 0.814 201 E CB -0.001 29.690 29.700 -0.015 0.000 0.752 201 E HN 0.244 nan 8.360 nan 0.000 0.466 202 A N 1.585 124.425 122.820 0.033 0.000 2.268 202 A HA -0.029 4.291 4.320 -0.000 0.000 0.221 202 A C 0.561 178.171 177.584 0.044 0.000 1.287 202 A CA 0.145 52.201 52.037 0.032 0.000 0.902 202 A CB -0.050 18.965 19.000 0.024 0.000 0.877 202 A HN 0.045 nan 8.150 nan 0.000 0.487 203 Q N -0.111 119.729 119.800 0.067 0.000 2.259 203 Q HA 0.215 4.555 4.340 -0.000 0.000 0.246 203 Q C -1.719 174.317 176.000 0.060 0.000 0.920 203 Q CA -1.967 53.880 55.803 0.075 0.000 0.895 203 Q CB 0.691 29.506 28.738 0.128 0.000 1.220 203 Q HN 0.162 nan 8.270 nan 0.000 0.439 204 P HA -0.126 nan 4.420 nan 0.000 0.215 204 P C 0.091 177.415 177.300 0.040 0.000 1.157 204 P CA 1.302 64.422 63.100 0.034 0.000 0.868 204 P CB 0.156 31.871 31.700 0.025 0.000 0.788 205 L N -1.134 120.118 121.223 0.047 0.000 2.312 205 L HA 0.713 5.052 4.340 -0.000 0.000 0.281 205 L C 0.667 177.600 176.870 0.105 0.000 1.070 205 L CA -0.083 54.791 54.840 0.056 0.000 0.805 205 L CB 0.667 42.747 42.059 0.035 0.000 1.174 205 L HN 0.112 nan 8.230 nan 0.000 0.434 206 G N 1.660 110.519 108.800 0.098 0.000 2.344 206 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.252 206 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.252 206 G C -1.383 173.545 174.900 0.047 0.000 1.415 206 G CA -0.911 44.255 45.100 0.110 0.000 1.224 206 G HN 0.488 nan 8.290 nan 0.000 0.616 207 N N 0.637 119.356 118.700 0.031 0.000 2.569 207 N HA 0.778 5.518 4.740 -0.000 0.000 0.254 207 N C 0.188 175.691 175.510 -0.012 0.000 1.004 207 N CA 0.732 53.786 53.050 0.007 0.000 0.904 207 N CB 1.736 40.229 38.487 0.010 0.000 1.165 207 N HN 1.382 nan 8.380 nan 0.000 0.513 208 G N 0.917 109.699 108.800 -0.031 0.000 2.443 208 G HA2 0.055 4.014 3.960 -0.000 0.000 0.303 208 G HA3 0.055 4.014 3.960 -0.000 0.000 0.303 208 G C 0.065 174.928 174.900 -0.061 0.000 1.613 208 G CA -0.602 44.470 45.100 -0.047 0.000 0.879 208 G HN 0.300 nan 8.290 nan 0.000 0.632 209 K N -0.655 119.713 120.400 -0.053 0.000 2.439 209 K HA 0.012 4.332 4.320 -0.000 0.000 0.197 209 K C 0.449 177.003 176.600 -0.077 0.000 1.041 209 K CA 0.761 57.016 56.287 -0.053 0.000 0.970 209 K CB 0.107 32.584 32.500 -0.038 0.000 0.773 209 K HN 0.253 nan 8.250 nan 0.000 0.479 210 K N 0.111 120.451 120.400 -0.100 0.000 2.588 210 K HA 0.308 4.628 4.320 -0.000 0.000 0.250 210 K C -1.841 174.650 176.600 -0.182 0.000 0.972 210 K CA -0.171 56.038 56.287 -0.130 0.000 0.821 210 K CB 1.827 34.274 32.500 -0.088 0.000 1.249 210 K HN -0.005 nan 8.250 nan 0.000 0.442 211 A N 3.515 126.147 122.820 -0.314 0.000 2.306 211 A HA 0.753 5.073 4.320 -0.000 0.000 0.314 211 A C -1.174 176.244 177.584 -0.278 0.000 1.164 211 A CA -0.439 51.367 52.037 -0.384 0.000 0.822 211 A CB 0.537 19.062 19.000 -0.791 0.000 1.130 211 A HN 0.728 nan 8.150 nan 0.000 0.496 212 E N 1.288 121.432 120.200 -0.094 0.000 2.291 212 E HA 0.487 4.837 4.350 -0.000 0.000 0.276 212 E C -1.384 175.353 176.600 0.228 0.000 0.896 212 E CA -0.498 55.965 56.400 0.105 0.000 0.774 212 E CB 1.632 31.476 29.700 0.241 0.000 1.227 212 E HN 0.632 nan 8.360 nan 0.000 0.413 213 Q N 2.409 122.421 119.800 0.353 0.000 2.342 213 Q HA 0.644 4.984 4.340 -0.000 0.000 0.267 213 Q C -1.286 175.052 176.000 0.562 0.000 1.038 213 Q CA -0.955 55.086 55.803 0.397 0.000 0.832 213 Q CB 1.989 30.942 28.738 0.360 0.000 1.323 213 Q HN 0.717 nan 8.270 nan 0.000 0.448 214 W N 0.411 121.766 121.300 0.093 0.000 2.937 214 W HA 0.833 5.493 4.660 -0.000 0.000 0.360 214 W C -2.160 174.303 176.519 -0.094 0.000 1.215 214 W CA -0.795 56.561 57.345 0.019 0.000 1.183 214 W CB 0.270 29.636 29.460 -0.156 0.000 1.458 214 W HN 0.843 nan 8.180 nan 0.000 0.574 215 A N 1.179 123.709 122.820 -0.483 0.000 2.481 215 A HA 0.697 5.017 4.320 -0.000 0.000 0.295 215 A C -0.837 176.480 177.584 -0.446 0.000 0.986 215 A CA 0.012 51.641 52.037 -0.680 0.000 0.617 215 A CB 0.558 19.352 19.000 -0.344 0.000 1.364 215 A HN 1.927 nan 8.150 nan 0.000 0.452 216 T N -1.730 112.565 114.554 -0.433 0.000 2.840 216 T HA 0.826 5.176 4.350 -0.000 0.000 0.317 216 T C -0.358 174.190 174.700 -0.254 0.000 1.401 216 T CA 0.091 62.012 62.100 -0.298 0.000 1.028 216 T CB 1.327 70.025 68.868 -0.284 0.000 1.317 216 T HN 2.421 nan 8.240 nan 0.000 0.495 217 G N 0.963 109.603 108.800 -0.267 0.000 2.741 217 G HA2 0.636 4.596 3.960 -0.000 0.000 0.293 217 G HA3 0.636 4.596 3.960 -0.000 0.000 0.293 217 G C -1.956 172.951 174.900 0.012 0.000 1.457 217 G CA -0.728 44.235 45.100 -0.228 0.000 1.098 217 G HN 0.925 nan 8.290 nan 0.000 0.536 218 L N 1.828 123.140 121.223 0.150 0.000 2.365 218 L HA 0.876 5.216 4.340 -0.000 0.000 0.273 218 L C -0.353 176.631 176.870 0.191 0.000 1.000 218 L CA -0.744 54.213 54.840 0.195 0.000 0.819 218 L CB 2.091 44.211 42.059 0.101 0.000 1.284 218 L HN 0.797 nan 8.230 nan 0.000 0.418 219 K N 2.662 123.138 120.400 0.127 0.000 2.575 219 K HA 0.397 4.716 4.320 -0.000 0.000 0.279 219 K C -2.032 174.444 176.600 -0.206 0.000 0.969 219 K CA -0.887 55.412 56.287 0.021 0.000 0.868 219 K CB 1.544 34.053 32.500 0.015 0.000 1.457 219 K HN 0.394 nan 8.250 nan 0.000 0.426 220 Y N 1.431 121.515 120.300 -0.361 0.000 2.327 220 Y HA 0.343 4.893 4.550 -0.000 0.000 0.325 220 Y C -1.606 173.985 175.900 -0.516 0.000 0.999 220 Y CA -0.584 57.214 58.100 -0.503 0.000 1.195 220 Y CB 1.684 39.805 38.460 -0.565 0.000 1.132 220 Y HN 0.817 nan 8.280 nan 0.000 0.455 221 D N 4.663 124.696 120.400 -0.611 0.000 2.391 221 D HA 0.779 5.419 4.640 -0.000 0.000 0.245 221 D C -1.258 174.822 176.300 -0.366 0.000 1.069 221 D CA 0.264 53.904 54.000 -0.601 0.000 0.831 221 D CB 1.673 42.043 40.800 -0.716 0.000 1.204 221 D HN 0.906 nan 8.370 nan 0.000 0.503 222 A N 3.133 125.893 122.820 -0.101 0.000 2.506 222 A HA 0.273 4.593 4.320 -0.000 0.000 0.468 222 A C 0.089 177.764 177.584 0.152 0.000 0.618 222 A CA -0.142 51.897 52.037 0.004 0.000 0.468 222 A CB -0.815 18.131 19.000 -0.091 0.000 2.447 222 A HN 0.686 nan 8.150 nan 0.000 0.425 223 N N 0.345 119.107 118.700 0.102 0.000 2.829 223 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 223 N C 0.139 175.708 175.510 0.098 0.000 1.090 223 N CA 1.135 54.243 53.050 0.097 0.000 0.781 223 N CB -0.955 37.592 38.487 0.099 0.000 1.124 223 N HN 1.384 nan 8.380 nan 0.000 0.559 224 N N -1.432 117.349 118.700 0.135 0.000 2.776 224 N HA -0.167 4.572 4.740 -0.000 0.000 0.249 224 N C -1.328 174.313 175.510 0.219 0.000 1.111 224 N CA 1.719 54.909 53.050 0.233 0.000 0.711 224 N CB -1.280 37.416 38.487 0.349 0.000 1.065 224 N HN 0.746 nan 8.380 nan 0.000 0.556 225 I N -3.084 117.536 120.570 0.084 0.000 2.512 225 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 225 I C -0.630 175.538 176.117 0.084 0.000 1.069 225 I CA -1.054 60.246 61.300 -0.000 0.000 1.056 225 I CB 1.664 39.527 38.000 -0.229 0.000 1.229 225 I HN -0.054 nan 8.210 nan 0.000 0.429 226 Y N 6.563 126.889 120.300 0.043 0.000 2.328 226 Y HA 0.719 5.269 4.550 -0.000 0.000 0.337 226 Y C -0.921 174.975 175.900 -0.005 0.000 1.008 226 Y CA -0.743 57.378 58.100 0.034 0.000 1.129 226 Y CB 1.246 39.723 38.460 0.028 0.000 1.185 226 Y HN 0.498 nan 8.280 nan 0.000 0.476 227 L N 5.881 127.332 121.223 0.379 0.000 2.441 227 L HA 0.771 5.110 4.340 -0.000 0.000 0.270 227 L C -1.266 175.735 176.870 0.218 0.000 0.973 227 L CA -0.737 54.226 54.840 0.204 0.000 0.842 227 L CB 1.720 43.779 42.059 0.000 0.000 1.239 227 L HN 0.770 nan 8.230 nan 0.000 0.406 228 A N 3.184 126.114 122.820 0.184 0.000 2.518 228 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 228 A C -1.319 176.329 177.584 0.107 0.000 1.052 228 A CA -0.006 52.154 52.037 0.205 0.000 0.824 228 A CB 1.601 20.810 19.000 0.350 0.000 1.325 228 A HN 0.788 nan 8.150 nan 0.000 0.394 229 A N 2.050 124.928 122.820 0.096 0.000 2.532 229 A HA 0.946 5.266 4.320 -0.000 0.000 0.290 229 A C -0.626 176.990 177.584 0.054 0.000 1.143 229 A CA -0.772 51.297 52.037 0.053 0.000 0.728 229 A CB 1.409 20.411 19.000 0.004 0.000 1.317 229 A HN 0.865 nan 8.150 nan 0.000 0.414 230 N N -0.990 117.726 118.700 0.027 0.000 2.235 230 N HA 0.610 5.350 4.740 -0.000 0.000 0.293 230 N C -2.174 173.373 175.510 0.061 0.000 1.083 230 N CA -0.305 52.746 53.050 0.002 0.000 0.801 230 N CB 2.277 40.744 38.487 -0.035 0.000 1.559 230 N HN 0.636 nan 8.380 nan 0.000 0.472 231 Y N 0.936 121.123 120.300 -0.190 0.000 2.479 231 Y HA 0.712 5.261 4.550 -0.000 0.000 0.338 231 Y C -1.147 174.512 175.900 -0.402 0.000 1.055 231 Y CA -0.804 57.160 58.100 -0.226 0.000 1.023 231 Y CB 1.498 39.842 38.460 -0.194 0.000 1.287 231 Y HN 0.576 nan 8.280 nan 0.000 0.447 232 G N 4.195 112.656 108.800 -0.565 0.000 2.616 232 G HA2 0.511 4.471 3.960 -0.000 0.000 0.294 232 G HA3 0.511 4.471 3.960 -0.000 0.000 0.294 232 G C -1.978 172.647 174.900 -0.458 0.000 1.489 232 G CA -0.896 43.588 45.100 -1.027 0.000 0.836 232 G HN 0.610 nan 8.290 nan 0.000 0.527 233 E N -0.939 118.989 120.200 -0.452 0.000 2.370 233 E HA 0.793 5.143 4.350 -0.000 0.000 0.259 233 E C -0.557 176.197 176.600 0.257 0.000 0.947 233 E CA -0.865 55.611 56.400 0.127 0.000 0.809 233 E CB 2.357 32.309 29.700 0.420 0.000 1.300 233 E HN 0.632 nan 8.360 nan 0.000 0.419 234 T N -0.562 114.135 114.554 0.239 0.000 2.916 234 T HA 0.546 4.896 4.350 -0.000 0.000 0.298 234 T C -0.719 174.073 174.700 0.153 0.000 1.031 234 T CA -1.164 61.063 62.100 0.211 0.000 0.993 234 T CB 1.247 70.221 68.868 0.177 0.000 1.045 234 T HN 0.113 nan 8.240 nan 0.000 0.454 235 R N 2.974 123.545 120.500 0.120 0.000 2.280 235 R HA 0.441 4.781 4.340 -0.000 0.000 0.326 235 R C -0.036 176.267 176.300 0.005 0.000 1.080 235 R CA -1.000 55.128 56.100 0.048 0.000 1.002 235 R CB -0.760 29.549 30.300 0.014 0.000 1.136 235 R HN 0.812 nan 8.270 nan 0.000 0.509 236 N N 0.889 119.610 118.700 0.036 0.000 2.735 236 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 236 N C 0.135 175.645 175.510 0.000 0.000 1.083 236 N CA 1.267 54.322 53.050 0.008 0.000 0.703 236 N CB -1.014 37.424 38.487 -0.081 0.000 1.005 236 N HN 0.681 nan 8.380 nan 0.000 0.550 237 A N -1.677 121.238 122.820 0.158 0.000 1.997 237 A HA 0.199 4.519 4.320 -0.000 0.000 0.198 237 A C 0.900 178.775 177.584 0.484 0.000 1.449 237 A CA 0.575 52.807 52.037 0.325 0.000 0.908 237 A CB 0.088 19.229 19.000 0.234 0.000 0.984 237 A HN 0.191 nan 8.150 nan 0.000 0.487 238 T N 4.653 119.357 114.554 0.249 0.000 2.734 238 T HA 0.252 4.602 4.350 -0.000 0.000 0.269 238 T C -2.483 172.102 174.700 -0.191 0.000 0.964 238 T CA -0.442 61.651 62.100 -0.012 0.000 1.226 238 T CB 0.051 68.920 68.868 0.002 0.000 0.910 238 T HN 0.288 nan 8.240 nan 0.000 0.534 239 P HA 0.254 nan 4.420 nan 0.000 0.268 239 P C -0.336 176.670 177.300 -0.491 0.000 1.205 239 P CA -0.136 62.534 63.100 -0.717 0.000 0.771 239 P CB 0.465 31.734 31.700 -0.717 0.000 0.858 240 I N -1.884 118.465 120.570 -0.368 0.000 3.102 240 I HA 0.660 4.829 4.170 -0.000 0.000 0.310 240 I C -0.582 175.434 176.117 -0.169 0.000 1.246 240 I CA -0.846 60.330 61.300 -0.208 0.000 0.979 240 I CB 2.359 40.286 38.000 -0.122 0.000 1.267 240 I HN 0.105 nan 8.210 nan 0.000 0.451 241 T N 1.129 115.615 114.554 -0.113 0.000 2.858 241 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 241 T C -0.289 174.371 174.700 -0.066 0.000 1.052 241 T CA -0.425 61.625 62.100 -0.082 0.000 1.009 241 T CB 1.362 70.192 68.868 -0.063 0.000 1.241 241 T HN 0.765 nan 8.240 nan 0.000 0.542 242 N N 0.143 118.818 118.700 -0.041 0.000 2.553 242 N HA 0.131 4.870 4.740 -0.000 0.000 0.298 242 N C 0.491 176.019 175.510 0.029 0.000 1.596 242 N CA -0.289 52.733 53.050 -0.046 0.000 0.910 242 N CB -0.049 38.423 38.487 -0.026 0.000 1.336 242 N HN 0.292 nan 8.380 nan 0.000 0.497 243 K N -0.433 120.003 120.400 0.060 0.000 2.412 243 K HA -0.181 4.139 4.320 -0.000 0.000 0.202 243 K C 0.859 177.646 176.600 0.311 0.000 1.042 243 K CA 1.481 57.865 56.287 0.161 0.000 0.934 243 K CB -0.344 32.258 32.500 0.170 0.000 0.742 243 K HN 0.243 nan 8.250 nan 0.000 0.492 244 F N -0.002 119.941 119.950 -0.012 0.000 2.060 244 F HA -0.100 4.427 4.527 -0.000 0.000 0.295 244 F C 2.421 178.216 175.800 -0.008 0.000 1.120 244 F CA 1.623 59.617 58.000 -0.009 0.000 1.205 244 F CB -1.334 37.662 39.000 -0.006 0.000 0.986 244 F HN 0.149 nan 8.300 nan 0.000 0.470 245 T N -3.694 110.980 114.554 0.200 0.000 3.145 245 T HA 0.170 4.520 4.350 -0.000 0.000 0.255 245 T C 0.519 175.256 174.700 0.062 0.000 1.039 245 T CA 0.206 62.367 62.100 0.102 0.000 0.928 245 T CB -0.991 67.928 68.868 0.086 0.000 1.029 245 T HN 0.342 nan 8.240 nan 0.000 0.554 246 N N 0.671 119.411 118.700 0.067 0.000 2.708 246 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 246 N C -0.851 174.670 175.510 0.019 0.000 1.123 246 N CA 0.856 53.928 53.050 0.037 0.000 0.739 246 N CB -1.419 37.084 38.487 0.027 0.000 1.113 246 N HN 0.470 nan 8.380 nan 0.000 0.561 247 T N 0.341 114.907 114.554 0.020 0.000 2.851 247 T HA 0.418 4.768 4.350 -0.000 0.000 0.298 247 T C 0.322 175.014 174.700 -0.015 0.000 0.977 247 T CA -0.113 61.991 62.100 0.007 0.000 1.126 247 T CB 1.249 70.124 68.868 0.012 0.000 0.916 247 T HN 0.133 nan 8.240 nan 0.000 0.529 248 S N 0.871 116.559 115.700 -0.020 0.000 2.740 248 S HA 0.965 5.435 4.470 -0.000 0.000 0.300 248 S C 0.560 175.129 174.600 -0.051 0.000 1.147 248 S CA -0.314 57.854 58.200 -0.054 0.000 0.871 248 S CB 1.995 65.160 63.200 -0.059 0.000 1.173 248 S HN 1.218 nan 8.310 nan 0.000 0.510 249 G N 0.181 108.896 108.800 -0.142 0.000 2.545 249 G HA2 0.045 4.005 3.960 -0.000 0.000 0.211 249 G HA3 0.045 4.005 3.960 -0.000 0.000 0.211 249 G C -1.403 173.234 174.900 -0.438 0.000 1.167 249 G CA -0.539 44.461 45.100 -0.166 0.000 1.151 249 G HN 0.609 nan 8.290 nan 0.000 0.581 250 F N 0.763 120.698 119.950 -0.026 0.000 2.679 250 F HA 0.846 5.373 4.527 -0.000 0.000 0.341 250 F C 0.655 176.444 175.800 -0.018 0.000 1.095 250 F CA -0.306 57.679 58.000 -0.025 0.000 1.004 250 F CB 2.132 41.136 39.000 0.007 0.000 1.388 250 F HN 1.001 nan 8.300 nan 0.000 0.505 251 A N 0.954 123.900 122.820 0.210 0.000 2.360 251 A HA 0.363 4.683 4.320 -0.000 0.000 0.309 251 A C 0.461 178.108 177.584 0.106 0.000 1.311 251 A CA -0.689 51.414 52.037 0.109 0.000 0.805 251 A CB -0.118 18.922 19.000 0.066 0.000 1.144 251 A HN 0.784 nan 8.150 nan 0.000 0.486 252 N N 1.122 119.870 118.700 0.080 0.000 2.144 252 N HA -0.156 4.584 4.740 -0.000 0.000 0.195 252 N C 0.090 175.639 175.510 0.066 0.000 1.006 252 N CA 1.340 54.426 53.050 0.060 0.000 0.880 252 N CB 0.021 38.532 38.487 0.040 0.000 1.018 252 N HN 0.440 nan 8.380 nan 0.000 0.443 253 K N 0.545 120.988 120.400 0.072 0.000 2.482 253 K HA 0.338 4.658 4.320 -0.000 0.000 0.251 253 K C -0.417 176.241 176.600 0.095 0.000 0.936 253 K CA -0.262 56.076 56.287 0.084 0.000 0.791 253 K CB 2.369 34.912 32.500 0.071 0.000 1.213 253 K HN 0.203 nan 8.250 nan 0.000 0.428 254 T N -0.517 114.110 114.554 0.121 0.000 2.841 254 T HA 0.662 5.012 4.350 -0.000 0.000 0.296 254 T C -1.153 173.642 174.700 0.160 0.000 1.166 254 T CA -0.858 61.318 62.100 0.126 0.000 1.007 254 T CB 2.023 70.964 68.868 0.122 0.000 1.253 254 T HN 0.390 nan 8.240 nan 0.000 0.511 255 Q N 0.770 120.664 119.800 0.158 0.000 2.268 255 Q HA 0.547 4.887 4.340 -0.000 0.000 0.266 255 Q C -1.955 174.150 176.000 0.175 0.000 1.006 255 Q CA -0.937 54.998 55.803 0.221 0.000 0.824 255 Q CB 2.296 31.154 28.738 0.199 0.000 1.306 255 Q HN 0.694 nan 8.270 nan 0.000 0.424 256 D N 1.437 121.977 120.400 0.233 0.000 2.732 256 D HA 0.579 5.219 4.640 -0.000 0.000 0.229 256 D C -0.807 175.583 176.300 0.150 0.000 1.152 256 D CA -0.533 53.556 54.000 0.148 0.000 0.854 256 D CB 2.566 43.438 40.800 0.120 0.000 1.590 256 D HN 0.298 nan 8.370 nan 0.000 0.468 257 V N -1.054 118.907 119.914 0.080 0.000 2.789 257 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 257 V C -1.093 175.042 176.094 0.068 0.000 1.073 257 V CA -0.936 61.405 62.300 0.068 0.000 0.921 257 V CB 2.151 34.003 31.823 0.047 0.000 1.009 257 V HN 0.312 nan 8.190 nan 0.000 0.426 258 L N 4.323 125.573 121.223 0.044 0.000 2.362 258 L HA 0.694 5.034 4.340 -0.000 0.000 0.271 258 L C -0.492 176.387 176.870 0.015 0.000 1.002 258 L CA -0.688 54.163 54.840 0.018 0.000 0.818 258 L CB 1.654 43.710 42.059 -0.005 0.000 1.298 258 L HN 0.630 nan 8.230 nan 0.000 0.420 259 L N 3.882 125.106 121.223 0.003 0.000 2.504 259 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 259 L C -1.053 175.787 176.870 -0.051 0.000 0.975 259 L CA -0.492 54.333 54.840 -0.025 0.000 0.864 259 L CB 2.245 44.275 42.059 -0.049 0.000 1.212 259 L HN 0.258 nan 8.230 nan 0.000 0.416 260 V N 1.315 121.199 119.914 -0.051 0.000 2.588 260 V HA 0.818 4.938 4.120 -0.000 0.000 0.304 260 V C 0.012 176.082 176.094 -0.040 0.000 1.042 260 V CA -0.628 61.631 62.300 -0.068 0.000 0.877 260 V CB 1.806 33.557 31.823 -0.120 0.000 0.996 260 V HN 0.776 nan 8.190 nan 0.000 0.425 261 A N 3.957 126.756 122.820 -0.036 0.000 2.330 261 A HA 0.854 5.174 4.320 -0.000 0.000 0.313 261 A C -0.642 176.949 177.584 0.011 0.000 1.124 261 A CA -0.498 51.536 52.037 -0.004 0.000 0.774 261 A CB 1.583 20.567 19.000 -0.027 0.000 1.198 261 A HN 0.815 nan 8.150 nan 0.000 0.465 262 Q N 0.378 120.217 119.800 0.066 0.000 2.456 262 Q HA 0.564 4.904 4.340 -0.000 0.000 0.284 262 Q C -2.313 173.798 176.000 0.184 0.000 1.061 262 Q CA -0.701 55.150 55.803 0.080 0.000 0.799 262 Q CB 2.943 31.722 28.738 0.068 0.000 1.445 262 Q HN 0.743 nan 8.270 nan 0.000 0.411 263 Y N 1.321 121.592 120.300 -0.048 0.000 2.436 263 Y HA 0.257 4.806 4.550 -0.000 0.000 0.327 263 Y C -1.768 174.059 175.900 -0.122 0.000 1.138 263 Y CA -0.842 57.227 58.100 -0.052 0.000 1.042 263 Y CB 1.761 40.186 38.460 -0.058 0.000 1.302 263 Y HN 0.593 nan 8.280 nan 0.000 0.439 264 Q N 5.906 125.874 119.800 0.280 0.000 2.431 264 Q HA 0.453 4.793 4.340 -0.000 0.000 0.249 264 Q C -1.670 174.426 176.000 0.161 0.000 1.025 264 Q CA -0.291 55.570 55.803 0.097 0.000 0.835 264 Q CB 0.082 28.947 28.738 0.213 0.000 1.207 264 Q HN 0.399 nan 8.270 nan 0.000 0.490 265 F N 1.686 121.503 119.950 -0.221 0.000 2.496 265 F HA 0.051 4.578 4.527 -0.000 0.000 0.344 265 F C 1.471 177.344 175.800 0.121 0.000 1.155 265 F CA -0.411 57.530 58.000 -0.099 0.000 1.302 265 F CB 0.635 39.605 39.000 -0.050 0.000 1.159 265 F HN 0.606 nan 8.300 nan 0.000 0.595 266 D N 1.393 121.977 120.400 0.307 0.000 2.265 266 D HA -0.209 4.430 4.640 -0.000 0.000 0.208 266 D C 1.379 177.879 176.300 0.332 0.000 0.977 266 D CA 1.307 55.444 54.000 0.229 0.000 0.871 266 D CB -0.110 40.738 40.800 0.079 0.000 0.925 266 D HN 0.354 nan 8.370 nan 0.000 0.485 267 F N -2.653 117.313 119.950 0.026 0.000 2.647 267 F HA 0.531 5.058 4.527 -0.000 0.000 0.300 267 F C 1.349 177.200 175.800 0.085 0.000 1.106 267 F CA -0.695 57.323 58.000 0.031 0.000 1.313 267 F CB -0.181 38.797 39.000 -0.035 0.000 1.007 267 F HN -0.093 nan 8.300 nan 0.000 0.536 268 G N 0.908 109.693 108.800 -0.024 0.000 2.141 268 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 268 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 268 G C -0.410 174.284 174.900 -0.344 0.000 0.982 268 G CA 0.074 45.141 45.100 -0.055 0.000 0.662 268 G HN 0.548 nan 8.290 nan 0.000 0.527 269 L N 0.464 121.188 121.223 -0.833 0.000 2.399 269 L HA 0.856 5.196 4.340 -0.000 0.000 0.266 269 L C 0.703 177.262 176.870 -0.518 0.000 1.114 269 L CA -0.462 53.928 54.840 -0.749 0.000 0.804 269 L CB 1.073 42.584 42.059 -0.914 0.000 1.146 269 L HN 0.302 nan 8.230 nan 0.000 0.451 270 R N 4.408 124.602 120.500 -0.510 0.000 3.101 270 R HA 0.378 4.718 4.340 -0.000 0.000 0.242 270 R C -2.934 173.154 176.300 -0.353 0.000 1.831 270 R CA -1.147 54.691 56.100 -0.436 0.000 1.321 270 R CB 0.970 31.088 30.300 -0.303 0.000 1.512 270 R HN 0.409 nan 8.270 nan 0.000 0.568 271 P HA 0.080 nan 4.420 nan 0.000 0.272 271 P C -0.992 176.216 177.300 -0.154 0.000 1.240 271 P CA 0.016 62.966 63.100 -0.251 0.000 0.791 271 P CB 1.072 32.613 31.700 -0.265 0.000 0.978 272 S N 1.323 116.969 115.700 -0.091 0.000 2.689 272 S HA 0.550 5.020 4.470 -0.000 0.000 0.274 272 S C -1.114 173.470 174.600 -0.026 0.000 1.176 272 S CA -0.550 57.618 58.200 -0.053 0.000 1.014 272 S CB 0.092 63.257 63.200 -0.059 0.000 1.071 272 S HN 0.118 nan 8.310 nan 0.000 0.478 273 I N 2.900 123.457 120.570 -0.022 0.000 2.750 273 I HA 0.952 5.122 4.170 -0.000 0.000 0.308 273 I C -0.034 176.065 176.117 -0.031 0.000 1.016 273 I CA -0.962 60.331 61.300 -0.012 0.000 1.098 273 I CB 1.823 39.810 38.000 -0.021 0.000 1.279 273 I HN 1.110 nan 8.210 nan 0.000 0.454 274 A N 4.532 127.334 122.820 -0.031 0.000 2.532 274 A HA 0.584 4.903 4.320 -0.000 0.000 0.296 274 A C -2.012 175.504 177.584 -0.113 0.000 1.058 274 A CA -0.408 51.586 52.037 -0.072 0.000 0.729 274 A CB 0.634 19.599 19.000 -0.059 0.000 1.285 274 A HN 0.494 nan 8.150 nan 0.000 0.396 275 Y N 0.589 120.683 120.300 -0.344 0.000 2.602 275 Y HA 0.825 5.375 4.550 -0.000 0.000 0.330 275 Y C 0.123 175.742 175.900 -0.469 0.000 1.114 275 Y CA -0.517 57.327 58.100 -0.427 0.000 1.182 275 Y CB 2.506 40.752 38.460 -0.358 0.000 1.305 275 Y HN 0.700 nan 8.280 nan 0.000 0.502 276 T N 3.562 117.525 114.554 -0.985 0.000 4.307 276 T HA 0.203 4.553 4.350 -0.000 0.000 0.339 276 T C -1.825 172.549 174.700 -0.543 0.000 0.801 276 T CA -0.831 60.891 62.100 -0.630 0.000 0.962 276 T CB 0.251 68.682 68.868 -0.728 0.000 1.110 276 T HN 0.495 nan 8.240 nan 0.000 0.466 277 K N 1.768 122.004 120.400 -0.272 0.000 2.545 277 K HA 0.696 5.016 4.320 -0.000 0.000 0.252 277 K C -0.964 175.649 176.600 0.022 0.000 0.948 277 K CA -0.498 55.722 56.287 -0.112 0.000 0.827 277 K CB 1.676 34.182 32.500 0.010 0.000 1.128 277 K HN 0.350 nan 8.250 nan 0.000 0.429 278 S N 4.762 120.492 115.700 0.050 0.000 2.539 278 S HA 0.260 4.730 4.470 -0.000 0.000 0.235 278 S C -1.256 173.389 174.600 0.075 0.000 1.326 278 S CA -0.884 57.367 58.200 0.084 0.000 1.183 278 S CB 0.004 63.274 63.200 0.118 0.000 1.073 278 S HN 0.607 nan 8.310 nan 0.000 0.480 279 K N 2.561 123.003 120.400 0.069 0.000 2.143 279 K HA 0.756 5.076 4.320 -0.000 0.000 0.272 279 K C -0.318 176.320 176.600 0.063 0.000 1.001 279 K CA -0.642 55.679 56.287 0.057 0.000 0.915 279 K CB 1.375 33.904 32.500 0.048 0.000 1.047 279 K HN 0.369 nan 8.250 nan 0.000 0.458 280 A N 3.460 126.309 122.820 0.047 0.000 2.305 280 A HA 0.412 4.732 4.320 -0.000 0.000 0.322 280 A C -0.951 176.657 177.584 0.040 0.000 1.187 280 A CA -0.891 51.174 52.037 0.046 0.000 0.825 280 A CB 0.581 19.599 19.000 0.028 0.000 1.164 280 A HN 0.791 nan 8.150 nan 0.000 0.498 281 K N 1.557 121.986 120.400 0.048 0.000 2.292 281 K HA 0.526 4.846 4.320 -0.000 0.000 0.257 281 K C -1.132 175.489 176.600 0.036 0.000 0.940 281 K CA -0.688 55.623 56.287 0.040 0.000 0.811 281 K CB 1.415 33.943 32.500 0.048 0.000 1.120 281 K HN 0.646 nan 8.250 nan 0.000 0.428 282 D N -0.031 120.385 120.400 0.026 0.000 3.044 282 D HA -0.129 4.511 4.640 -0.000 0.000 0.206 282 D C -0.446 175.867 176.300 0.023 0.000 1.053 282 D CA 0.434 54.448 54.000 0.023 0.000 0.990 282 D CB -1.155 39.661 40.800 0.028 0.000 1.078 282 D HN 0.233 nan 8.370 nan 0.000 0.433 283 V N 3.332 123.258 119.914 0.019 0.000 2.486 283 V HA -0.106 4.014 4.120 -0.000 0.000 0.290 283 V C 1.287 177.387 176.094 0.010 0.000 0.991 283 V CA 0.343 62.652 62.300 0.014 0.000 1.142 283 V CB 0.207 32.030 31.823 -0.001 0.000 0.926 283 V HN 0.131 nan 8.190 nan 0.000 0.472 284 E N 4.920 125.129 120.200 0.015 0.000 3.490 284 E HA -0.161 4.189 4.350 -0.000 0.000 0.232 284 E C 1.002 177.606 176.600 0.007 0.000 0.943 284 E CA 0.864 57.272 56.400 0.013 0.000 0.933 284 E CB -0.851 28.859 29.700 0.017 0.000 0.890 284 E HN 1.281 nan 8.360 nan 0.000 0.576 285 G N 2.639 111.443 108.800 0.006 0.000 2.149 285 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.235 285 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.235 285 G C 0.248 175.147 174.900 -0.002 0.000 1.018 285 G CA 0.227 45.330 45.100 0.005 0.000 0.728 285 G HN 0.527 nan 8.290 nan 0.000 0.508 286 I N -2.165 118.401 120.570 -0.006 0.000 4.199 286 I HA 0.529 4.699 4.170 -0.000 0.000 0.280 286 I C 2.056 178.166 176.117 -0.010 0.000 1.122 286 I CA 1.643 62.933 61.300 -0.017 0.000 1.318 286 I CB -0.226 37.754 38.000 -0.033 0.000 1.737 286 I HN 1.319 nan 8.210 nan 0.000 0.428 287 G N 0.456 109.254 108.800 -0.004 0.000 3.355 287 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.247 287 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.247 287 G C -0.833 174.070 174.900 0.005 0.000 1.818 287 G CA 0.052 45.154 45.100 0.003 0.000 1.309 287 G HN 0.239 nan 8.290 nan 0.000 0.546 288 D N 0.819 121.220 120.400 0.002 0.000 2.375 288 D HA 0.664 5.304 4.640 -0.000 0.000 0.247 288 D C 0.150 176.449 176.300 -0.003 0.000 1.061 288 D CA 0.165 54.168 54.000 0.006 0.000 0.834 288 D CB 2.136 42.944 40.800 0.013 0.000 1.247 288 D HN 0.822 nan 8.370 nan 0.000 0.489 289 V N -0.055 119.858 119.914 -0.001 0.000 3.159 289 V HA 0.565 4.685 4.120 -0.000 0.000 0.308 289 V C -1.009 175.088 176.094 0.005 0.000 1.190 289 V CA -1.111 61.183 62.300 -0.010 0.000 1.037 289 V CB 2.469 34.273 31.823 -0.032 0.000 1.060 289 V HN 0.235 nan 8.190 nan 0.000 0.437 290 D N 1.051 121.452 120.400 0.002 0.000 2.303 290 D HA 0.612 5.251 4.640 -0.000 0.000 0.236 290 D C 0.711 177.020 176.300 0.016 0.000 1.068 290 D CA -0.338 53.672 54.000 0.017 0.000 0.830 290 D CB 1.905 42.715 40.800 0.016 0.000 1.109 290 D HN 0.446 nan 8.370 nan 0.000 0.496 291 L N 1.093 122.338 121.223 0.036 0.000 2.179 291 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 291 L C 0.218 177.127 176.870 0.066 0.000 1.096 291 L CA 0.661 55.530 54.840 0.048 0.000 0.779 291 L CB 0.033 42.138 42.059 0.076 0.000 0.922 291 L HN 0.168 nan 8.230 nan 0.000 0.443 292 V N -0.275 119.685 119.914 0.078 0.000 2.653 292 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 292 V C -1.112 175.035 176.094 0.089 0.000 1.097 292 V CA -0.782 61.585 62.300 0.112 0.000 0.908 292 V CB 1.711 33.627 31.823 0.155 0.000 1.024 292 V HN 0.145 nan 8.190 nan 0.000 0.435 293 N N 4.128 122.874 118.700 0.077 0.000 2.461 293 N HA 0.611 5.351 4.740 -0.000 0.000 0.284 293 N C -1.662 173.890 175.510 0.071 0.000 1.049 293 N CA -0.199 52.850 53.050 -0.002 0.000 0.889 293 N CB 2.566 41.045 38.487 -0.013 0.000 1.365 293 N HN 0.858 nan 8.380 nan 0.000 0.499 294 Y N 0.978 121.100 120.300 -0.296 0.000 2.624 294 Y HA 0.652 5.202 4.550 -0.000 0.000 0.334 294 Y C -1.730 174.246 175.900 0.126 0.000 1.155 294 Y CA -1.203 56.772 58.100 -0.208 0.000 1.046 294 Y CB 0.803 39.042 38.460 -0.369 0.000 1.316 294 Y HN -0.002 nan 8.280 nan 0.000 0.457 295 F N 1.517 121.358 119.950 -0.182 0.000 2.458 295 F HA 0.567 5.093 4.527 -0.000 0.000 0.330 295 F C -0.015 175.756 175.800 -0.047 0.000 1.082 295 F CA -1.603 56.323 58.000 -0.123 0.000 0.995 295 F CB 1.892 40.909 39.000 0.029 0.000 1.170 295 F HN 0.602 nan 8.300 nan 0.000 0.478 296 E N 2.230 122.537 120.200 0.179 0.000 2.218 296 E HA 0.520 4.870 4.350 -0.000 0.000 0.263 296 E C -1.967 174.733 176.600 0.166 0.000 0.879 296 E CA -0.366 56.149 56.400 0.192 0.000 0.762 296 E CB 2.152 31.992 29.700 0.233 0.000 1.166 296 E HN 0.385 nan 8.360 nan 0.000 0.415 297 V N 2.440 122.476 119.914 0.204 0.000 2.630 297 V HA 0.944 5.064 4.120 -0.000 0.000 0.305 297 V C 0.495 176.663 176.094 0.124 0.000 1.046 297 V CA 0.082 62.460 62.300 0.130 0.000 0.934 297 V CB 1.623 33.506 31.823 0.101 0.000 1.003 297 V HN 0.848 nan 8.190 nan 0.000 0.451 298 G N 1.652 110.483 108.800 0.052 0.000 2.358 298 G HA2 0.688 4.648 3.960 -0.000 0.000 0.301 298 G HA3 0.688 4.648 3.960 -0.000 0.000 0.301 298 G C -1.360 173.528 174.900 -0.020 0.000 1.539 298 G CA 0.092 45.215 45.100 0.039 0.000 0.893 298 G HN 1.250 nan 8.290 nan 0.000 0.636 299 A N -0.147 122.660 122.820 -0.021 0.000 2.556 299 A HA 0.978 5.298 4.320 -0.000 0.000 0.294 299 A C -0.162 177.409 177.584 -0.022 0.000 1.091 299 A CA -0.340 51.654 52.037 -0.071 0.000 0.704 299 A CB 1.895 20.821 19.000 -0.123 0.000 1.300 299 A HN 1.233 nan 8.150 nan 0.000 0.406 300 T N 0.577 115.068 114.554 -0.104 0.000 2.940 300 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 300 T C -1.383 173.171 174.700 -0.244 0.000 1.033 300 T CA -0.070 61.983 62.100 -0.079 0.000 1.033 300 T CB 0.983 69.779 68.868 -0.121 0.000 1.079 300 T HN 0.561 nan 8.240 nan 0.000 0.496 301 Y N 1.618 121.713 120.300 -0.342 0.000 2.332 301 Y HA 0.392 4.942 4.550 -0.000 0.000 0.325 301 Y C -1.589 174.183 175.900 -0.213 0.000 1.054 301 Y CA -1.178 56.680 58.100 -0.403 0.000 1.119 301 Y CB 0.960 39.234 38.460 -0.309 0.000 1.168 301 Y HN 0.588 nan 8.280 nan 0.000 0.439 302 Y N 7.887 128.091 120.300 -0.160 0.000 2.827 302 Y HA 0.191 4.741 4.550 -0.000 0.000 0.373 302 Y C 0.653 176.370 175.900 -0.305 0.000 1.198 302 Y CA -1.713 56.268 58.100 -0.197 0.000 1.589 302 Y CB -1.053 37.392 38.460 -0.025 0.000 1.682 302 Y HN 0.764 nan 8.280 nan 0.000 0.506 303 F N 0.204 119.894 119.950 -0.433 0.000 2.180 303 F HA -0.491 4.036 4.527 -0.000 0.000 0.286 303 F C 1.263 177.037 175.800 -0.044 0.000 1.130 303 F CA 2.218 60.087 58.000 -0.219 0.000 1.318 303 F CB -0.617 38.260 39.000 -0.207 0.000 0.910 303 F HN 0.396 nan 8.300 nan 0.000 0.528 304 N N -1.739 117.047 118.700 0.143 0.000 3.588 304 N HA 0.112 4.852 4.740 -0.000 0.000 0.340 304 N C 0.038 175.525 175.510 -0.039 0.000 1.609 304 N CA -0.257 52.829 53.050 0.060 0.000 0.811 304 N CB 0.033 38.556 38.487 0.061 0.000 2.184 304 N HN 0.100 nan 8.380 nan 0.000 0.577 305 K N -0.576 119.795 120.400 -0.049 0.000 2.360 305 K HA 0.030 4.350 4.320 -0.000 0.000 0.201 305 K C 0.246 176.759 176.600 -0.144 0.000 1.046 305 K CA 1.693 57.921 56.287 -0.099 0.000 0.945 305 K CB -0.375 32.092 32.500 -0.055 0.000 0.750 305 K HN 0.454 nan 8.250 nan 0.000 0.464 306 N N -0.614 117.994 118.700 -0.154 0.000 2.591 306 N HA 0.097 4.837 4.740 -0.000 0.000 0.200 306 N C 0.155 175.471 175.510 -0.323 0.000 1.040 306 N CA -0.239 52.639 53.050 -0.286 0.000 0.911 306 N CB 0.138 38.450 38.487 -0.292 0.000 1.259 306 N HN 0.012 nan 8.380 nan 0.000 0.438 307 M N 0.622 120.116 119.600 -0.177 0.000 2.245 307 M HA 0.366 4.845 4.480 -0.000 0.000 0.292 307 M C -0.603 175.707 176.300 0.016 0.000 1.176 307 M CA -0.123 55.111 55.300 -0.110 0.000 1.035 307 M CB 1.086 33.626 32.600 -0.100 0.000 1.440 307 M HN 0.236 nan 8.290 nan 0.000 0.494 308 S N -0.425 115.314 115.700 0.064 0.000 2.656 308 S HA 0.863 5.333 4.470 -0.000 0.000 0.265 308 S C -1.013 173.649 174.600 0.103 0.000 1.110 308 S CA -0.275 58.059 58.200 0.223 0.000 0.821 308 S CB 0.911 64.296 63.200 0.308 0.000 1.099 308 S HN 1.177 nan 8.310 nan 0.000 0.471 309 T N -1.627 112.986 114.554 0.098 0.000 2.677 309 T HA 0.806 5.156 4.350 -0.000 0.000 0.305 309 T C -1.733 172.987 174.700 0.033 0.000 1.569 309 T CA -0.342 61.696 62.100 -0.103 0.000 0.984 309 T CB 0.897 69.776 68.868 0.018 0.000 1.629 309 T HN 2.430 nan 8.240 nan 0.000 0.494 310 Y N -2.398 117.973 120.300 0.119 0.000 2.879 310 Y HA 0.613 5.163 4.550 -0.000 0.000 0.385 310 Y C -2.500 173.445 175.900 0.075 0.000 1.153 310 Y CA -1.939 56.208 58.100 0.078 0.000 1.245 310 Y CB -0.013 38.475 38.460 0.046 0.000 1.472 310 Y HN 0.802 nan 8.280 nan 0.000 0.490 311 V N 2.135 122.305 119.914 0.427 0.000 2.532 311 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 311 V C -1.302 174.880 176.094 0.147 0.000 1.036 311 V CA -0.441 62.034 62.300 0.292 0.000 0.876 311 V CB 1.314 33.270 31.823 0.223 0.000 1.012 311 V HN 0.808 nan 8.190 nan 0.000 0.432 312 D N 2.269 122.720 120.400 0.086 0.000 2.252 312 D HA 0.641 5.281 4.640 -0.000 0.000 0.245 312 D C -1.574 174.909 176.300 0.304 0.000 1.009 312 D CA -0.247 53.811 54.000 0.098 0.000 0.870 312 D CB 2.146 42.873 40.800 -0.121 0.000 1.251 312 D HN 0.544 nan 8.370 nan 0.000 0.460 313 Y N 3.392 123.769 120.300 0.128 0.000 2.362 313 Y HA 0.438 4.988 4.550 -0.000 0.000 0.326 313 Y C -1.612 174.250 175.900 -0.063 0.000 1.083 313 Y CA -0.857 57.262 58.100 0.031 0.000 1.073 313 Y CB 0.891 39.369 38.460 0.030 0.000 1.211 313 Y HN 0.242 nan 8.280 nan 0.000 0.433 314 I N 7.834 127.905 120.570 -0.832 0.000 2.378 314 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 314 I C -0.489 175.197 176.117 -0.718 0.000 0.992 314 I CA -0.745 60.147 61.300 -0.680 0.000 1.154 314 I CB 1.627 38.974 38.000 -1.088 0.000 1.315 314 I HN 0.638 nan 8.210 nan 0.000 0.448 315 I N 6.190 126.578 120.570 -0.303 0.000 2.287 315 I HA 0.147 4.316 4.170 -0.000 0.000 0.290 315 I C 0.453 176.415 176.117 -0.258 0.000 1.069 315 I CA -0.233 60.937 61.300 -0.217 0.000 1.237 315 I CB 0.211 38.151 38.000 -0.099 0.000 1.418 315 I HN 0.418 nan 8.210 nan 0.000 0.481 316 N N 4.722 123.248 118.700 -0.290 0.000 2.420 316 N HA 0.037 4.777 4.740 -0.000 0.000 0.262 316 N C 0.761 176.157 175.510 -0.190 0.000 1.144 316 N CA 0.103 53.003 53.050 -0.251 0.000 0.952 316 N CB 1.243 39.586 38.487 -0.240 0.000 1.081 316 N HN 0.431 nan 8.380 nan 0.000 0.480 317 Q N 2.223 121.932 119.800 -0.152 0.000 2.389 317 Q HA 0.217 4.556 4.340 -0.000 0.000 0.204 317 Q C 0.436 176.401 176.000 -0.058 0.000 0.944 317 Q CA 0.262 56.002 55.803 -0.105 0.000 0.908 317 Q CB 0.146 28.853 28.738 -0.053 0.000 1.002 317 Q HN 0.607 nan 8.270 nan 0.000 0.493 318 I N 1.574 122.111 120.570 -0.055 0.000 3.381 318 I HA -0.044 4.126 4.170 -0.000 0.000 0.275 318 I C 0.754 176.849 176.117 -0.037 0.000 1.252 318 I CA 0.550 61.830 61.300 -0.034 0.000 1.292 318 I CB -0.028 37.957 38.000 -0.024 0.000 1.396 318 I HN 0.279 nan 8.210 nan 0.000 0.637 319 D N 0.156 120.542 120.400 -0.023 0.000 2.744 319 D HA 0.201 4.841 4.640 -0.000 0.000 0.304 319 D C 0.251 176.549 176.300 -0.003 0.000 1.179 319 D CA -0.373 53.617 54.000 -0.018 0.000 1.024 319 D CB 1.136 41.928 40.800 -0.014 0.000 1.453 319 D HN 0.345 nan 8.370 nan 0.000 0.529 320 S N -0.570 115.135 115.700 0.008 0.000 2.419 320 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 320 S C 0.507 175.135 174.600 0.047 0.000 1.016 320 S CA 0.904 59.122 58.200 0.030 0.000 0.974 320 S CB -0.231 62.988 63.200 0.031 0.000 0.786 320 S HN 0.472 nan 8.310 nan 0.000 0.492 321 D N 1.872 122.288 120.400 0.027 0.000 2.587 321 D HA 0.130 4.770 4.640 -0.000 0.000 0.233 321 D C -0.248 176.048 176.300 -0.007 0.000 1.213 321 D CA -0.066 53.953 54.000 0.032 0.000 0.827 321 D CB -0.291 40.525 40.800 0.026 0.000 1.006 321 D HN 0.341 nan 8.370 nan 0.000 0.490 322 N N 1.663 120.341 118.700 -0.036 0.000 2.455 322 N HA 0.013 4.753 4.740 -0.000 0.000 0.280 322 N C 1.016 176.411 175.510 -0.193 0.000 1.055 322 N CA -0.250 52.750 53.050 -0.083 0.000 0.961 322 N CB 1.325 39.775 38.487 -0.063 0.000 1.121 322 N HN -0.199 nan 8.380 nan 0.000 0.476 323 K N 3.253 123.547 120.400 -0.177 0.000 2.211 323 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 323 K C 1.481 177.854 176.600 -0.379 0.000 1.050 323 K CA 0.928 57.068 56.287 -0.246 0.000 0.945 323 K CB 0.185 32.607 32.500 -0.130 0.000 0.732 323 K HN 0.618 nan 8.250 nan 0.000 0.451 324 L N -0.610 120.439 121.223 -0.289 0.000 2.354 324 L HA 0.101 4.440 4.340 -0.000 0.000 0.212 324 L C 0.989 177.643 176.870 -0.360 0.000 1.091 324 L CA 0.630 55.300 54.840 -0.284 0.000 0.828 324 L CB -0.219 41.752 42.059 -0.147 0.000 0.973 324 L HN 0.359 nan 8.230 nan 0.000 0.461 325 G N 1.107 109.724 108.800 -0.306 0.000 2.270 325 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.224 325 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.224 325 G C -0.035 174.832 174.900 -0.055 0.000 1.079 325 G CA -0.227 44.770 45.100 -0.173 0.000 0.807 325 G HN 0.023 nan 8.290 nan 0.000 0.492 326 V N 0.603 120.483 119.914 -0.056 0.000 2.599 326 V HA 0.464 4.584 4.120 -0.000 0.000 0.300 326 V C 1.780 177.871 176.094 -0.005 0.000 1.034 326 V CA 0.413 62.700 62.300 -0.022 0.000 1.115 326 V CB 0.932 32.747 31.823 -0.012 0.000 0.934 326 V HN 1.109 nan 8.190 nan 0.000 0.485 327 G N 3.576 112.379 108.800 0.004 0.000 2.178 327 G HA2 0.127 4.086 3.960 -0.000 0.000 0.244 327 G HA3 0.127 4.086 3.960 -0.000 0.000 0.244 327 G C 1.031 175.928 174.900 -0.004 0.000 1.213 327 G CA 0.300 45.406 45.100 0.009 0.000 0.912 327 G HN 1.098 nan 8.290 nan 0.000 0.474 328 S N 1.124 116.817 115.700 -0.011 0.000 2.562 328 S HA 0.035 4.505 4.470 -0.000 0.000 0.221 328 S C 0.421 174.981 174.600 -0.066 0.000 0.975 328 S CA 0.057 58.236 58.200 -0.034 0.000 0.918 328 S CB 0.340 63.527 63.200 -0.022 0.000 0.772 328 S HN 0.489 nan 8.310 nan 0.000 0.531 329 D N 2.116 122.478 120.400 -0.063 0.000 2.175 329 D HA 0.451 5.090 4.640 -0.000 0.000 0.248 329 D C -0.837 175.370 176.300 -0.154 0.000 1.047 329 D CA -0.361 53.590 54.000 -0.081 0.000 0.883 329 D CB 1.424 42.200 40.800 -0.040 0.000 1.180 329 D HN 0.115 nan 8.370 nan 0.000 0.438 330 D N -0.053 120.241 120.400 -0.176 0.000 2.339 330 D HA 0.361 5.001 4.640 -0.000 0.000 0.245 330 D C -0.348 175.777 176.300 -0.291 0.000 1.115 330 D CA 0.485 54.295 54.000 -0.317 0.000 0.917 330 D CB 0.855 41.487 40.800 -0.279 0.000 1.192 330 D HN -0.009 nan 8.370 nan 0.000 0.428 331 T N 0.585 114.853 114.554 -0.477 0.000 2.933 331 T HA 0.522 4.871 4.350 -0.000 0.000 0.305 331 T C -1.458 172.967 174.700 -0.457 0.000 1.092 331 T CA -0.517 61.366 62.100 -0.362 0.000 1.008 331 T CB 1.443 70.082 68.868 -0.383 0.000 1.102 331 T HN 0.041 nan 8.240 nan 0.000 0.469 332 V N 2.621 122.434 119.914 -0.170 0.000 2.567 332 V HA 0.755 4.875 4.120 -0.000 0.000 0.298 332 V C -0.374 175.703 176.094 -0.028 0.000 1.047 332 V CA -0.585 61.721 62.300 0.010 0.000 0.880 332 V CB 1.452 33.455 31.823 0.301 0.000 1.009 332 V HN 1.104 nan 8.190 nan 0.000 0.429 333 A N 5.238 128.076 122.820 0.031 0.000 2.306 333 A HA 0.872 5.191 4.320 -0.000 0.000 0.314 333 A C -0.854 176.774 177.584 0.073 0.000 1.164 333 A CA -0.467 51.517 52.037 -0.088 0.000 0.822 333 A CB 1.608 20.439 19.000 -0.281 0.000 1.130 333 A HN 0.788 nan 8.150 nan 0.000 0.496 334 V N 1.960 121.933 119.914 0.099 0.000 2.482 334 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 334 V C 0.458 176.692 176.094 0.232 0.000 1.026 334 V CA 0.029 62.469 62.300 0.235 0.000 0.856 334 V CB 1.794 33.748 31.823 0.220 0.000 1.001 334 V HN 1.238 nan 8.190 nan 0.000 0.424 335 G N 5.070 113.981 108.800 0.184 0.000 2.415 335 G HA2 0.765 4.725 3.960 -0.000 0.000 0.327 335 G HA3 0.765 4.725 3.960 -0.000 0.000 0.327 335 G C -1.039 173.570 174.900 -0.485 0.000 1.182 335 G CA -0.521 44.402 45.100 -0.296 0.000 0.924 335 G HN 0.798 nan 8.290 nan 0.000 0.470 336 I N 0.853 121.281 120.570 -0.238 0.000 2.646 336 I HA 0.811 4.981 4.170 -0.000 0.000 0.299 336 I C -1.396 174.624 176.117 -0.162 0.000 1.036 336 I CA -1.122 60.053 61.300 -0.208 0.000 1.074 336 I CB 2.452 40.389 38.000 -0.106 0.000 1.258 336 I HN 0.269 nan 8.210 nan 0.000 0.430 337 V N 7.027 126.854 119.914 -0.144 0.000 2.610 337 V HA 0.184 4.303 4.120 -0.000 0.000 0.288 337 V C -0.635 175.421 176.094 -0.064 0.000 1.055 337 V CA -0.502 61.739 62.300 -0.100 0.000 0.902 337 V CB 0.897 32.654 31.823 -0.110 0.000 1.030 337 V HN 0.817 nan 8.190 nan 0.000 0.448 338 Y N 4.619 124.828 120.300 -0.153 0.000 2.220 338 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 338 Y C 0.345 176.139 175.900 -0.178 0.000 1.311 338 Y CA 0.404 58.416 58.100 -0.147 0.000 1.593 338 Y CB 0.988 39.367 38.460 -0.134 0.000 1.419 338 Y HN 0.783 nan 8.280 nan 0.000 0.614 339 Q N 1.901 121.125 119.800 -0.961 0.000 3.038 339 Q HA 0.231 4.571 4.340 -0.000 0.000 0.198 339 Q C -1.857 173.754 176.000 -0.647 0.000 0.992 339 Q CA -0.700 54.750 55.803 -0.589 0.000 1.158 339 Q CB -0.731 27.796 28.738 -0.351 0.000 1.893 339 Q HN 0.628 nan 8.270 nan 0.000 0.561 340 F N 0.000 119.895 119.950 -0.092 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 340 F CB 0.000 39.101 39.000 0.169 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574