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 1gfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDAXX XXXXLPXXXX XXXYSDDFFV 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 0.000 177.690 177.584 0.177 0.000 1.274 1 A CA 0.000 52.152 52.037 0.192 0.000 0.836 1 A CB 0.000 19.187 19.000 0.312 0.000 0.831 2 E N 2.340 122.623 120.200 0.137 0.000 1.881 2 E HA 0.277 4.627 4.350 -0.000 0.000 0.264 2 E C 0.920 177.604 176.600 0.139 0.000 1.243 2 E CA 0.103 56.579 56.400 0.128 0.000 0.965 2 E CB -0.208 29.543 29.700 0.086 0.000 1.055 2 E HN 0.633 nan 8.360 nan 0.000 0.412 3 I N 2.255 122.931 120.570 0.176 0.000 3.226 3 I HA 0.168 4.338 4.170 -0.000 0.000 0.277 3 I C -0.045 176.203 176.117 0.219 0.000 1.243 3 I CA 0.037 61.446 61.300 0.182 0.000 1.459 3 I CB 0.107 38.222 38.000 0.191 0.000 1.093 3 I HN 0.328 nan 8.210 nan 0.000 0.453 4 Y N 1.645 121.983 120.300 0.063 0.000 2.524 4 Y HA 0.591 5.141 4.550 -0.000 0.000 0.347 4 Y C -1.313 174.613 175.900 0.044 0.000 1.005 4 Y CA -1.387 56.739 58.100 0.045 0.000 1.025 4 Y CB 1.577 40.056 38.460 0.031 0.000 1.275 4 Y HN 0.079 nan 8.280 nan 0.000 0.460 5 N N 4.055 122.312 118.700 -0.739 0.000 3.560 5 N HA 0.181 4.921 4.740 -0.000 0.000 0.183 5 N C -2.346 172.860 175.510 -0.506 0.000 1.495 5 N CA -0.349 52.452 53.050 -0.415 0.000 0.793 5 N CB 0.315 38.708 38.487 -0.157 0.000 1.681 5 N HN 0.540 nan 8.380 nan 0.000 0.667 6 K N 1.259 121.336 120.400 -0.539 0.000 2.523 6 K HA 0.360 4.680 4.320 -0.000 0.000 0.257 6 K C -0.767 175.818 176.600 -0.025 0.000 0.932 6 K CA -0.385 55.744 56.287 -0.263 0.000 0.812 6 K CB 1.435 33.762 32.500 -0.288 0.000 1.326 6 K HN 0.363 nan 8.250 nan 0.000 0.433 7 D N 0.998 121.400 120.400 0.003 0.000 2.870 7 D HA -0.173 4.467 4.640 -0.000 0.000 0.228 7 D C 0.749 177.082 176.300 0.055 0.000 1.147 7 D CA 1.858 55.884 54.000 0.043 0.000 0.757 7 D CB -1.104 39.740 40.800 0.073 0.000 1.091 7 D HN 1.011 nan 8.370 nan 0.000 0.429 8 G N -0.263 108.561 108.800 0.041 0.000 2.179 8 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.260 8 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.260 8 G C 0.084 175.033 174.900 0.083 0.000 0.977 8 G CA 0.453 45.586 45.100 0.055 0.000 0.641 8 G HN 0.678 nan 8.290 nan 0.000 0.533 9 N N 0.301 119.070 118.700 0.115 0.000 2.321 9 N HA 0.632 5.372 4.740 -0.000 0.000 0.299 9 N C -0.534 175.096 175.510 0.200 0.000 1.048 9 N CA -0.543 52.606 53.050 0.165 0.000 0.836 9 N CB 0.908 39.512 38.487 0.194 0.000 1.269 9 N HN 0.566 nan 8.380 nan 0.000 0.486 10 K N 1.102 121.613 120.400 0.186 0.000 2.507 10 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 10 K C -1.517 175.211 176.600 0.213 0.000 0.943 10 K CA -0.885 55.516 56.287 0.190 0.000 0.794 10 K CB 1.561 34.121 32.500 0.099 0.000 1.188 10 K HN 0.124 nan 8.250 nan 0.000 0.428 11 V N 1.642 121.713 119.914 0.261 0.000 2.630 11 V HA 0.380 4.500 4.120 -0.000 0.000 0.305 11 V C -0.735 175.484 176.094 0.209 0.000 1.046 11 V CA -0.551 61.876 62.300 0.212 0.000 0.934 11 V CB 1.672 33.579 31.823 0.141 0.000 1.003 11 V HN 0.940 nan 8.190 nan 0.000 0.451 12 D N 3.100 123.637 120.400 0.228 0.000 2.505 12 D HA 0.317 4.957 4.640 -0.000 0.000 0.250 12 D C -1.300 175.155 176.300 0.257 0.000 1.164 12 D CA -0.437 53.698 54.000 0.225 0.000 0.870 12 D CB 1.826 42.751 40.800 0.208 0.000 1.160 12 D HN 0.352 nan 8.370 nan 0.000 0.549 13 L N 6.318 127.667 121.223 0.210 0.000 2.257 13 L HA 0.397 4.737 4.340 -0.000 0.000 0.290 13 L C -1.192 175.693 176.870 0.025 0.000 1.044 13 L CA -0.351 54.581 54.840 0.155 0.000 0.810 13 L CB 0.139 42.336 42.059 0.231 0.000 1.193 13 L HN 0.330 nan 8.230 nan 0.000 0.425 14 Y N 3.270 123.441 120.300 -0.214 0.000 2.662 14 Y HA 1.031 5.581 4.550 -0.000 0.000 0.335 14 Y C 0.104 175.498 175.900 -0.844 0.000 1.066 14 Y CA -0.826 56.894 58.100 -0.634 0.000 1.116 14 Y CB 1.357 39.619 38.460 -0.331 0.000 1.308 14 Y HN 0.803 nan 8.280 nan 0.000 0.502 15 G N 0.543 108.926 108.800 -0.694 0.000 2.337 15 G HA2 0.478 4.437 3.960 -0.000 0.000 0.298 15 G HA3 0.478 4.437 3.960 -0.000 0.000 0.298 15 G C -2.259 172.662 174.900 0.035 0.000 1.335 15 G CA -0.791 44.157 45.100 -0.254 0.000 0.875 15 G HN 1.142 nan 8.290 nan 0.000 0.579 16 K N -1.623 118.927 120.400 0.251 0.000 2.578 16 K HA 0.754 5.074 4.320 -0.000 0.000 0.269 16 K C -0.991 175.744 176.600 0.225 0.000 0.941 16 K CA -0.593 55.856 56.287 0.269 0.000 0.847 16 K CB 1.808 34.394 32.500 0.143 0.000 1.397 16 K HN 1.770 nan 8.250 nan 0.000 0.422 17 A N 1.941 124.897 122.820 0.226 0.000 2.271 17 A HA 0.579 4.899 4.320 -0.000 0.000 0.317 17 A C -0.945 176.641 177.584 0.004 0.000 1.245 17 A CA -0.756 51.344 52.037 0.105 0.000 0.857 17 A CB 1.139 20.221 19.000 0.137 0.000 1.175 17 A HN 0.379 nan 8.150 nan 0.000 0.512 18 V N 3.168 122.962 119.914 -0.199 0.000 2.326 18 V HA 0.508 4.627 4.120 -0.000 0.000 0.281 18 V C 0.870 176.842 176.094 -0.203 0.000 1.015 18 V CA -0.242 61.902 62.300 -0.259 0.000 0.823 18 V CB 1.465 32.946 31.823 -0.569 0.000 1.009 18 V HN 1.081 nan 8.190 nan 0.000 0.436 19 G N 4.823 113.572 108.800 -0.085 0.000 2.349 19 G HA2 0.537 4.497 3.960 -0.000 0.000 0.281 19 G HA3 0.537 4.497 3.960 -0.000 0.000 0.281 19 G C -1.029 173.839 174.900 -0.053 0.000 1.182 19 G CA -0.086 44.980 45.100 -0.058 0.000 0.899 19 G HN 0.640 nan 8.290 nan 0.000 0.455 20 L N 2.150 123.353 121.223 -0.033 0.000 2.505 20 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 20 L C -1.279 175.595 176.870 0.007 0.000 0.954 20 L CA -0.851 53.989 54.840 0.001 0.000 0.852 20 L CB 2.230 44.315 42.059 0.044 0.000 1.282 20 L HN 0.654 nan 8.230 nan 0.000 0.403 21 H N 3.098 122.123 119.070 -0.075 0.000 2.637 21 H HA 0.672 5.228 4.556 -0.001 0.000 0.363 21 H C -1.740 173.565 175.328 -0.038 0.000 1.131 21 H CA -0.320 55.615 56.048 -0.189 0.000 1.183 21 H CB 1.446 31.009 29.762 -0.332 0.000 1.637 21 H HN 0.511 nan 8.280 nan 0.000 0.531 22 Y N 3.825 123.721 120.300 -0.673 0.000 2.352 22 Y HA 0.308 4.857 4.550 -0.000 0.000 0.339 22 Y C -0.999 174.628 175.900 -0.455 0.000 0.992 22 Y CA -1.336 56.548 58.100 -0.360 0.000 1.100 22 Y CB 0.693 39.025 38.460 -0.214 0.000 1.192 22 Y HN 0.522 nan 8.280 nan 0.000 0.458 23 F N 1.968 122.005 119.950 0.145 0.000 2.375 23 F HA 0.584 5.111 4.527 -0.001 0.000 0.361 23 F C 0.004 175.845 175.800 0.067 0.000 1.117 23 F CA -0.383 57.683 58.000 0.110 0.000 1.037 23 F CB 1.348 40.407 39.000 0.097 0.000 1.192 23 F HN 0.206 nan 8.300 nan 0.000 0.452 24 S N 2.157 117.986 115.700 0.215 0.000 2.540 24 S HA 0.422 4.891 4.470 -0.000 0.000 0.275 24 S C -0.837 173.838 174.600 0.126 0.000 1.123 24 S CA -1.446 56.846 58.200 0.152 0.000 0.907 24 S CB 1.950 65.220 63.200 0.116 0.000 1.081 24 S HN 0.583 nan 8.310 nan 0.000 0.476 25 K N 1.018 121.483 120.400 0.110 0.000 2.319 25 K HA 0.613 4.933 4.320 -0.000 0.000 0.265 25 K C 0.908 177.551 176.600 0.072 0.000 1.000 25 K CA 0.079 56.420 56.287 0.089 0.000 0.943 25 K CB -0.174 32.373 32.500 0.078 0.000 0.950 25 K HN 0.994 nan 8.250 nan 0.000 0.485 26 G N 1.659 110.497 108.800 0.063 0.000 2.512 26 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 26 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 26 G C -0.058 174.870 174.900 0.046 0.000 1.199 26 G CA 0.279 45.410 45.100 0.051 0.000 0.941 26 G HN 0.765 nan 8.290 nan 0.000 0.569 27 N N 2.218 120.940 118.700 0.036 0.000 2.279 27 N HA 0.377 5.117 4.740 -0.000 0.000 0.226 27 N C 1.677 177.200 175.510 0.021 0.000 1.126 27 N CA 1.357 54.422 53.050 0.026 0.000 0.846 27 N CB -0.629 37.870 38.487 0.019 0.000 1.050 27 N HN 2.068 nan 8.380 nan 0.000 0.502 28 G N 0.922 109.741 108.800 0.033 0.000 2.225 28 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.272 28 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.272 28 G C 0.815 175.723 174.900 0.014 0.000 0.996 28 G CA 0.987 46.106 45.100 0.032 0.000 0.710 28 G HN 0.583 nan 8.290 nan 0.000 0.522 29 E N -0.287 119.920 120.200 0.012 0.000 2.072 29 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 29 E C 2.020 178.619 176.600 -0.001 0.000 0.982 29 E CA 0.846 57.245 56.400 -0.001 0.000 0.803 29 E CB -0.168 29.534 29.700 0.003 0.000 0.755 29 E HN 0.546 nan 8.360 nan 0.000 0.453 30 N N 0.531 119.241 118.700 0.018 0.000 2.270 30 N HA -0.022 4.717 4.740 -0.000 0.000 0.198 30 N C -0.047 175.489 175.510 0.043 0.000 1.117 30 N CA 0.148 53.213 53.050 0.026 0.000 0.845 30 N CB 0.434 38.945 38.487 0.040 0.000 0.980 30 N HN 0.096 nan 8.380 nan 0.000 0.486 31 S N -0.946 114.780 115.700 0.044 0.000 2.694 31 S HA 0.079 4.549 4.470 -0.000 0.000 0.278 31 S C 1.052 175.691 174.600 0.064 0.000 1.152 31 S CA -0.664 57.580 58.200 0.073 0.000 1.010 31 S CB 0.501 63.751 63.200 0.083 0.000 1.104 31 S HN 0.242 nan 8.310 nan 0.000 0.547 32 Y N 0.871 121.162 120.300 -0.014 0.000 2.130 32 Y HA 0.226 4.775 4.550 -0.000 0.000 0.287 32 Y C 2.175 178.039 175.900 -0.059 0.000 1.124 32 Y CA 1.922 59.990 58.100 -0.054 0.000 1.118 32 Y CB -0.961 37.425 38.460 -0.123 0.000 0.994 32 Y HN 0.725 nan 8.280 nan 0.000 0.497 33 G N -0.646 108.033 108.800 -0.202 0.000 3.126 33 G HA2 0.420 4.379 3.960 -0.000 0.000 0.224 33 G HA3 0.420 4.379 3.960 -0.000 0.000 0.224 33 G C 0.384 175.342 174.900 0.097 0.000 1.142 33 G CA 0.309 45.284 45.100 -0.208 0.000 0.759 33 G HN 0.914 nan 8.290 nan 0.000 0.550 34 G N -0.180 108.654 108.800 0.057 0.000 2.757 34 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.638 34 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.638 34 G C -0.803 174.182 174.900 0.142 0.000 1.344 34 G CA -0.162 44.983 45.100 0.074 0.000 0.855 34 G HN 0.801 nan 8.290 nan 0.000 0.537 35 N N 0.417 119.143 118.700 0.043 0.000 2.260 35 N HA 0.693 5.432 4.740 -0.000 0.000 0.293 35 N C 0.188 175.598 175.510 -0.168 0.000 1.058 35 N CA 0.979 54.022 53.050 -0.011 0.000 0.824 35 N CB 1.998 40.495 38.487 0.017 0.000 1.551 35 N HN 2.581 nan 8.380 nan 0.000 0.475 36 G N 1.912 110.452 108.800 -0.432 0.000 2.343 36 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.562 36 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.562 36 G C -1.376 173.035 174.900 -0.815 0.000 1.269 36 G CA -0.720 44.009 45.100 -0.619 0.000 1.011 36 G HN 0.721 nan 8.290 nan 0.000 0.498 37 D N 0.060 120.231 120.400 -0.382 0.000 2.533 37 D HA 0.400 5.040 4.640 -0.000 0.000 0.236 37 D C 1.268 177.426 176.300 -0.237 0.000 1.137 37 D CA 0.477 54.396 54.000 -0.135 0.000 0.867 37 D CB 0.282 41.084 40.800 0.004 0.000 1.170 37 D HN 0.359 nan 8.370 nan 0.000 0.474 38 M N 2.459 121.921 119.600 -0.230 0.000 2.848 38 M HA 0.074 4.554 4.480 -0.000 0.000 0.420 38 M C -0.166 176.129 176.300 -0.008 0.000 1.304 38 M CA -0.355 54.806 55.300 -0.232 0.000 0.844 38 M CB -0.162 32.085 32.600 -0.589 0.000 1.451 38 M HN 0.212 nan 8.290 nan 0.000 0.511 39 T N 2.750 117.299 114.554 -0.008 0.000 2.934 39 T HA 0.245 4.594 4.350 -0.000 0.000 0.306 39 T C -0.448 174.300 174.700 0.081 0.000 1.042 39 T CA 0.766 62.859 62.100 -0.012 0.000 1.145 39 T CB 0.078 68.936 68.868 -0.016 0.000 0.982 39 T HN 0.437 nan 8.240 nan 0.000 0.544 40 Y N -0.361 119.961 120.300 0.037 0.000 2.725 40 Y HA 0.742 5.291 4.550 -0.001 0.000 0.333 40 Y C -1.088 174.877 175.900 0.110 0.000 1.242 40 Y CA -1.775 56.364 58.100 0.065 0.000 1.059 40 Y CB 0.687 39.168 38.460 0.034 0.000 1.306 40 Y HN 0.758 nan 8.280 nan 0.000 0.454 41 A N 1.638 124.658 122.820 0.334 0.000 2.532 41 A HA 0.985 5.305 4.320 -0.000 0.000 0.290 41 A C -1.404 176.451 177.584 0.452 0.000 1.143 41 A CA -1.224 50.984 52.037 0.285 0.000 0.728 41 A CB 1.986 21.121 19.000 0.226 0.000 1.317 41 A HN 0.677 nan 8.150 nan 0.000 0.414 42 R N -0.402 120.312 120.500 0.357 0.000 2.673 42 R HA 0.687 5.027 4.340 -0.000 0.000 0.281 42 R C -2.142 174.286 176.300 0.213 0.000 0.991 42 R CA -0.613 55.651 56.100 0.273 0.000 0.896 42 R CB 1.693 32.121 30.300 0.213 0.000 1.201 42 R HN 0.629 nan 8.270 nan 0.000 0.457 43 L N 0.163 121.450 121.223 0.107 0.000 2.422 43 L HA 0.852 5.191 4.340 -0.000 0.000 0.264 43 L C -0.643 175.923 176.870 -0.506 0.000 0.984 43 L CA -0.070 54.757 54.840 -0.022 0.000 0.819 43 L CB 2.428 44.681 42.059 0.322 0.000 1.330 43 L HN 0.794 nan 8.230 nan 0.000 0.410 44 G N 2.488 110.809 108.800 -0.799 0.000 2.601 44 G HA2 0.571 4.530 3.960 -0.000 0.000 0.291 44 G HA3 0.571 4.530 3.960 -0.000 0.000 0.291 44 G C -2.049 172.337 174.900 -0.858 0.000 1.456 44 G CA -0.483 43.959 45.100 -1.096 0.000 0.804 44 G HN 0.679 nan 8.290 nan 0.000 0.499 45 F N -0.711 119.078 119.950 -0.268 0.000 2.576 45 F HA 0.871 5.398 4.527 -0.000 0.000 0.313 45 F C -0.687 175.194 175.800 0.135 0.000 1.078 45 F CA -1.723 56.266 58.000 -0.018 0.000 0.921 45 F CB 2.217 41.278 39.000 0.100 0.000 1.232 45 F HN 0.310 nan 8.300 nan 0.000 0.459 46 K N 2.969 123.635 120.400 0.442 0.000 2.572 46 K HA 0.568 4.888 4.320 -0.000 0.000 0.244 46 K C -0.260 176.546 176.600 0.343 0.000 0.965 46 K CA -0.768 55.709 56.287 0.316 0.000 0.943 46 K CB 1.916 34.551 32.500 0.225 0.000 1.154 46 K HN 1.026 nan 8.250 nan 0.000 0.447 47 G N 1.700 110.732 108.800 0.387 0.000 2.412 47 G HA2 0.405 4.365 3.960 -0.000 0.000 0.318 47 G HA3 0.405 4.365 3.960 -0.000 0.000 0.318 47 G C -1.077 173.977 174.900 0.258 0.000 1.146 47 G CA -0.223 45.047 45.100 0.283 0.000 0.882 47 G HN 0.574 nan 8.290 nan 0.000 0.501 48 E N -0.420 119.908 120.200 0.213 0.000 2.343 48 E HA 0.415 4.765 4.350 -0.000 0.000 0.288 48 E C -1.626 175.077 176.600 0.171 0.000 0.907 48 E CA -0.607 55.923 56.400 0.217 0.000 0.792 48 E CB 2.004 31.809 29.700 0.176 0.000 1.275 48 E HN 0.474 nan 8.360 nan 0.000 0.402 49 T N 3.071 117.725 114.554 0.166 0.000 2.848 49 T HA 0.264 4.613 4.350 -0.000 0.000 0.285 49 T C -0.810 173.962 174.700 0.120 0.000 0.995 49 T CA -0.482 61.695 62.100 0.128 0.000 0.970 49 T CB 1.513 70.445 68.868 0.108 0.000 0.976 49 T HN 0.470 nan 8.240 nan 0.000 0.441 50 Q N 4.789 124.649 119.800 0.100 0.000 2.452 50 Q HA 0.278 4.618 4.340 -0.000 0.000 0.230 50 Q C 1.187 177.233 176.000 0.078 0.000 1.180 50 Q CA -0.226 55.632 55.803 0.091 0.000 0.914 50 Q CB 0.393 29.177 28.738 0.076 0.000 1.408 50 Q HN 0.745 nan 8.270 nan 0.000 0.520 51 I N 1.778 122.394 120.570 0.078 0.000 2.454 51 I HA -0.255 3.914 4.170 -0.000 0.000 0.254 51 I C 0.447 176.594 176.117 0.050 0.000 1.156 51 I CA 0.916 62.250 61.300 0.056 0.000 1.433 51 I CB -0.221 37.806 38.000 0.045 0.000 1.082 51 I HN 0.648 nan 8.210 nan 0.000 0.432 52 N N -3.395 115.344 118.700 0.064 0.000 3.465 52 N HA 0.045 4.785 4.740 -0.000 0.000 0.244 52 N C 0.098 175.658 175.510 0.084 0.000 1.454 52 N CA -0.213 52.875 53.050 0.064 0.000 0.865 52 N CB 0.468 38.987 38.487 0.053 0.000 1.439 52 N HN -0.334 nan 8.380 nan 0.000 0.480 53 S N -0.875 114.874 115.700 0.082 0.000 2.380 53 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 53 S C 0.385 175.054 174.600 0.116 0.000 1.043 53 S CA 1.895 60.148 58.200 0.088 0.000 1.038 53 S CB -0.588 62.658 63.200 0.077 0.000 0.872 53 S HN 0.660 nan 8.310 nan 0.000 0.456 54 D N -0.593 119.909 120.400 0.170 0.000 2.380 54 D HA 0.149 4.788 4.640 -0.000 0.000 0.212 54 D C 0.201 176.700 176.300 0.332 0.000 1.021 54 D CA 0.012 54.160 54.000 0.247 0.000 0.884 54 D CB -0.027 41.005 40.800 0.386 0.000 1.001 54 D HN 0.237 nan 8.370 nan 0.000 0.506 55 L N 1.373 122.745 121.223 0.249 0.000 2.292 55 L HA 0.345 4.685 4.340 -0.000 0.000 0.284 55 L C -0.574 176.392 176.870 0.160 0.000 1.065 55 L CA 0.294 55.249 54.840 0.192 0.000 0.806 55 L CB 1.628 43.712 42.059 0.041 0.000 1.175 55 L HN -0.281 nan 8.230 nan 0.000 0.431 56 T N 3.875 118.544 114.554 0.192 0.000 2.881 56 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 56 T C -0.151 174.688 174.700 0.231 0.000 1.000 56 T CA -0.469 61.754 62.100 0.205 0.000 0.978 56 T CB 1.530 70.536 68.868 0.230 0.000 0.997 56 T HN 0.805 nan 8.240 nan 0.000 0.443 57 G N 1.858 110.770 108.800 0.186 0.000 2.417 57 G HA2 0.755 4.715 3.960 -0.000 0.000 0.334 57 G HA3 0.755 4.715 3.960 -0.000 0.000 0.334 57 G C -1.549 173.486 174.900 0.226 0.000 1.150 57 G CA -0.697 44.469 45.100 0.110 0.000 0.923 57 G HN 0.749 nan 8.290 nan 0.000 0.485 58 Y N -1.756 118.628 120.300 0.140 0.000 2.662 58 Y HA 0.744 5.294 4.550 -0.000 0.000 0.334 58 Y C -0.229 175.759 175.900 0.146 0.000 1.185 58 Y CA -1.223 56.963 58.100 0.143 0.000 1.074 58 Y CB 0.941 39.490 38.460 0.147 0.000 1.330 58 Y HN 1.064 nan 8.280 nan 0.000 0.458 59 G N 0.790 109.786 108.800 0.326 0.000 2.692 59 G HA2 0.571 4.530 3.960 -0.000 0.000 0.291 59 G HA3 0.571 4.530 3.960 -0.000 0.000 0.291 59 G C -2.405 172.490 174.900 -0.007 0.000 1.423 59 G CA -0.969 44.214 45.100 0.138 0.000 0.843 59 G HN 0.972 nan 8.290 nan 0.000 0.486 60 Q N -0.644 118.901 119.800 -0.425 0.000 2.403 60 Q HA 0.489 4.829 4.340 -0.000 0.000 0.267 60 Q C -2.419 173.185 176.000 -0.660 0.000 0.991 60 Q CA -0.891 54.566 55.803 -0.577 0.000 0.906 60 Q CB 2.592 31.009 28.738 -0.534 0.000 1.422 60 Q HN 0.722 nan 8.270 nan 0.000 0.400 61 W N 3.157 123.852 121.300 -1.009 0.000 2.936 61 W HA 0.670 5.330 4.660 -0.000 0.000 0.338 61 W C -1.740 174.499 176.519 -0.467 0.000 1.121 61 W CA -0.445 56.465 57.345 -0.725 0.000 1.209 61 W CB 1.827 30.774 29.460 -0.855 0.000 1.420 61 W HN 0.746 nan 8.180 nan 0.000 0.516 62 E N 4.830 124.278 120.200 -1.253 0.000 2.287 62 E HA 0.233 4.583 4.350 -0.000 0.000 0.274 62 E C -2.220 173.733 176.600 -1.079 0.000 0.896 62 E CA -0.686 55.074 56.400 -1.066 0.000 0.788 62 E CB 1.648 31.098 29.700 -0.417 0.000 1.244 62 E HN 0.489 nan 8.360 nan 0.000 0.408 63 Y N 3.011 122.573 120.300 -1.230 0.000 2.567 63 Y HA 0.521 5.071 4.550 -0.000 0.000 0.333 63 Y C -0.825 174.742 175.900 -0.555 0.000 1.106 63 Y CA -0.824 56.784 58.100 -0.820 0.000 1.157 63 Y CB 1.777 39.778 38.460 -0.764 0.000 1.277 63 Y HN 0.606 nan 8.280 nan 0.000 0.490 64 N N 2.497 120.624 118.700 -0.954 0.000 2.540 64 N HA 0.319 5.059 4.740 -0.000 0.000 0.275 64 N C -2.296 172.903 175.510 -0.518 0.000 1.053 64 N CA -0.335 52.397 53.050 -0.531 0.000 0.876 64 N CB 0.337 38.544 38.487 -0.468 0.000 1.284 64 N HN 0.343 nan 8.380 nan 0.000 0.518 65 F N 1.913 121.915 119.950 0.087 0.000 2.371 65 F HA 0.368 4.894 4.527 -0.001 0.000 0.363 65 F C 0.749 176.631 175.800 0.138 0.000 1.122 65 F CA -0.634 57.467 58.000 0.169 0.000 1.129 65 F CB 1.102 40.240 39.000 0.230 0.000 1.173 65 F HN 0.245 nan 8.300 nan 0.000 0.489 66 Q N 1.705 121.645 119.800 0.233 0.000 2.364 66 Q HA 0.199 4.539 4.340 -0.000 0.000 0.267 66 Q C 1.006 177.117 176.000 0.185 0.000 0.999 66 Q CA 0.244 56.155 55.803 0.179 0.000 0.886 66 Q CB 1.377 30.163 28.738 0.080 0.000 1.243 66 Q HN 0.934 nan 8.270 nan 0.000 0.415 67 G N 1.661 110.554 108.800 0.155 0.000 3.453 67 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.263 67 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.263 67 G C 0.333 175.264 174.900 0.053 0.000 1.060 67 G CA -0.259 44.899 45.100 0.096 0.000 0.793 67 G HN 0.602 nan 8.290 nan 0.000 0.532 68 N N 0.281 119.008 118.700 0.044 0.000 2.338 68 N HA 0.122 4.862 4.740 -0.000 0.000 0.251 68 N C -0.556 174.960 175.510 0.010 0.000 1.199 68 N CA -0.590 52.468 53.050 0.014 0.000 0.879 68 N CB 0.065 38.544 38.487 -0.014 0.000 1.159 68 N HN -0.031 nan 8.380 nan 0.000 0.514 69 N N 0.174 118.889 118.700 0.025 0.000 2.471 69 N HA 0.283 5.023 4.740 -0.000 0.000 0.288 69 N C -0.104 175.418 175.510 0.020 0.000 1.220 69 N CA -0.363 52.699 53.050 0.021 0.000 0.893 69 N CB 1.728 40.236 38.487 0.034 0.000 1.256 69 N HN 0.300 nan 8.380 nan 0.000 0.534 70 S N -0.859 114.850 115.700 0.016 0.000 2.669 70 S HA 0.241 4.711 4.470 -0.000 0.000 0.270 70 S C 0.543 175.154 174.600 0.019 0.000 1.225 70 S CA -0.548 57.660 58.200 0.014 0.000 0.991 70 S CB 0.944 64.150 63.200 0.009 0.000 0.987 70 S HN 0.474 nan 8.310 nan 0.000 0.552 71 E N 0.404 120.613 120.200 0.015 0.000 2.463 71 E HA 0.147 4.497 4.350 -0.000 0.000 0.191 71 E C 1.086 177.696 176.600 0.017 0.000 1.083 71 E CA 0.005 56.416 56.400 0.018 0.000 0.872 71 E CB -0.264 29.443 29.700 0.011 0.000 0.966 71 E HN 0.710 nan 8.360 nan 0.000 0.491 72 G N 0.870 109.679 108.800 0.015 0.000 2.504 72 G HA2 0.240 4.200 3.960 -0.000 0.000 0.257 72 G HA3 0.240 4.200 3.960 -0.000 0.000 0.257 72 G C 1.102 176.011 174.900 0.016 0.000 1.451 72 G CA 0.105 45.212 45.100 0.013 0.000 1.059 72 G HN 0.143 nan 8.290 nan 0.000 0.550 73 A N 0.020 122.848 122.820 0.013 0.000 1.948 73 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 73 A C 1.871 179.465 177.584 0.016 0.000 1.177 73 A CA 2.296 54.341 52.037 0.014 0.000 0.636 73 A CB -0.595 18.411 19.000 0.010 0.000 0.815 73 A HN 0.705 nan 8.150 nan 0.000 0.449 74 D N -0.334 120.075 120.400 0.015 0.000 2.336 74 D HA 0.218 4.858 4.640 -0.000 0.000 0.229 74 D C 1.567 177.882 176.300 0.025 0.000 1.061 74 D CA 0.752 54.761 54.000 0.015 0.000 0.875 74 D CB -0.144 40.661 40.800 0.008 0.000 0.904 74 D HN 0.387 nan 8.370 nan 0.000 0.525 75 A N 1.316 124.156 122.820 0.033 0.000 1.927 75 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 75 A C 2.256 179.882 177.584 0.071 0.000 1.185 75 A CA 1.461 53.527 52.037 0.049 0.000 0.639 75 A CB -0.372 18.657 19.000 0.049 0.000 0.820 75 A HN 0.158 nan 8.150 nan 0.000 0.451 76 Q N -0.317 119.523 119.800 0.066 0.000 2.389 76 Q HA 0.013 4.353 4.340 -0.000 0.000 0.204 76 Q C 0.304 176.337 176.000 0.054 0.000 0.944 76 Q CA 0.494 56.346 55.803 0.083 0.000 0.908 76 Q CB -0.804 27.980 28.738 0.077 0.000 1.002 76 Q HN 0.564 nan 8.270 nan 0.000 0.493 77 T N 1.005 115.576 114.554 0.028 0.000 2.819 77 T HA 0.133 4.483 4.350 -0.000 0.000 0.282 77 T C 1.234 175.925 174.700 -0.015 0.000 1.013 77 T CA 1.322 63.423 62.100 0.001 0.000 1.159 77 T CB 0.171 69.035 68.868 -0.007 0.000 1.007 77 T HN 0.616 nan 8.240 nan 0.000 0.514 78 G N 3.905 112.675 108.800 -0.050 0.000 2.284 78 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.247 78 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.247 78 G C 0.243 175.055 174.900 -0.146 0.000 1.012 78 G CA -0.239 44.806 45.100 -0.092 0.000 0.618 78 G HN 0.672 nan 8.290 nan 0.000 0.521 79 N N 1.814 120.447 118.700 -0.111 0.000 2.479 79 N HA 0.533 5.273 4.740 -0.000 0.000 0.257 79 N C 0.319 175.589 175.510 -0.401 0.000 1.232 79 N CA 0.995 53.901 53.050 -0.241 0.000 0.920 79 N CB 0.834 39.340 38.487 0.031 0.000 1.105 79 N HN 0.946 nan 8.380 nan 0.000 0.444 80 K N -1.615 118.214 120.400 -0.951 0.000 2.818 80 K HA 0.209 4.529 4.320 -0.000 0.000 0.287 80 K C -1.603 174.382 176.600 -1.025 0.000 1.061 80 K CA -0.781 55.069 56.287 -0.729 0.000 0.858 80 K CB 0.101 32.370 32.500 -0.385 0.000 1.456 80 K HN 0.248 nan 8.250 nan 0.000 0.364 81 T N 1.987 116.332 114.554 -0.348 0.000 2.780 81 T HA 0.254 4.604 4.350 -0.000 0.000 0.294 81 T C 0.963 175.512 174.700 -0.253 0.000 0.949 81 T CA -0.394 61.627 62.100 -0.132 0.000 1.074 81 T CB 0.931 69.952 68.868 0.256 0.000 0.910 81 T HN 0.498 nan 8.240 nan 0.000 0.501 82 R N 2.228 122.525 120.500 -0.339 0.000 2.090 82 R HA 0.320 4.660 4.340 -0.000 0.000 0.219 82 R C 0.226 176.356 176.300 -0.282 0.000 1.100 82 R CA 0.666 56.576 56.100 -0.316 0.000 0.991 82 R CB 0.193 30.299 30.300 -0.325 0.000 0.893 82 R HN 0.442 nan 8.270 nan 0.000 0.443 83 L N -0.841 120.227 121.223 -0.258 0.000 2.393 83 L HA 0.732 5.072 4.340 -0.000 0.000 0.260 83 L C -1.295 175.515 176.870 -0.100 0.000 1.002 83 L CA -1.199 53.543 54.840 -0.164 0.000 0.818 83 L CB 2.430 44.403 42.059 -0.143 0.000 1.369 83 L HN -0.034 nan 8.230 nan 0.000 0.412 84 A N 3.044 125.855 122.820 -0.014 0.000 2.475 84 A HA 0.645 4.965 4.320 -0.000 0.000 0.300 84 A C -1.333 176.288 177.584 0.061 0.000 1.089 84 A CA -0.362 51.681 52.037 0.010 0.000 0.948 84 A CB 0.387 19.457 19.000 0.116 0.000 1.508 84 A HN 0.636 nan 8.150 nan 0.000 0.385 85 F N -0.205 119.746 119.950 0.002 0.000 2.678 85 F HA 0.913 5.440 4.527 -0.000 0.000 0.308 85 F C -0.461 175.367 175.800 0.047 0.000 1.118 85 F CA -0.838 57.161 58.000 -0.002 0.000 0.959 85 F CB 0.938 39.909 39.000 -0.049 0.000 1.305 85 F HN 0.985 nan 8.300 nan 0.000 0.443 86 A N 1.189 124.170 122.820 0.268 0.000 2.374 86 A HA 1.031 5.351 4.320 -0.000 0.000 0.317 86 A C -0.409 177.188 177.584 0.022 0.000 1.094 86 A CA -0.343 51.762 52.037 0.113 0.000 0.765 86 A CB 1.331 20.376 19.000 0.076 0.000 1.268 86 A HN 1.988 nan 8.150 nan 0.000 0.438 87 G N -0.479 108.082 108.800 -0.399 0.000 2.663 87 G HA2 0.609 4.569 3.960 -0.000 0.000 0.299 87 G HA3 0.609 4.569 3.960 -0.000 0.000 0.299 87 G C -1.798 172.665 174.900 -0.727 0.000 1.372 87 G CA -0.604 44.175 45.100 -0.536 0.000 0.781 87 G HN 0.773 nan 8.290 nan 0.000 0.491 88 L N -0.438 120.645 121.223 -0.233 0.000 2.371 88 L HA 0.639 4.979 4.340 -0.000 0.000 0.262 88 L C -0.646 176.403 176.870 0.298 0.000 1.006 88 L CA -0.906 53.949 54.840 0.026 0.000 0.818 88 L CB 2.783 44.904 42.059 0.104 0.000 1.354 88 L HN 0.461 nan 8.230 nan 0.000 0.415 89 K N 1.756 122.373 120.400 0.362 0.000 2.426 89 K HA 0.502 4.822 4.320 -0.000 0.000 0.254 89 K C -1.766 175.033 176.600 0.330 0.000 0.936 89 K CA -0.769 55.723 56.287 0.342 0.000 0.801 89 K CB 2.451 35.127 32.500 0.295 0.000 1.139 89 K HN 0.262 nan 8.250 nan 0.000 0.424 90 Y N 2.711 123.095 120.300 0.139 0.000 2.350 90 Y HA 0.466 5.016 4.550 -0.000 0.000 0.338 90 Y C 0.715 176.671 175.900 0.094 0.000 0.961 90 Y CA -0.580 57.587 58.100 0.113 0.000 1.100 90 Y CB 0.814 39.344 38.460 0.116 0.000 1.179 90 Y HN 0.969 nan 8.280 nan 0.000 0.454 91 A N 4.136 126.922 122.820 -0.057 0.000 5.236 91 A HA -0.365 3.955 4.320 -0.000 0.000 0.362 91 A C 1.157 178.644 177.584 -0.161 0.000 1.578 91 A CA 2.545 54.439 52.037 -0.238 0.000 0.710 91 A CB -1.550 17.087 19.000 -0.605 0.000 1.528 91 A HN 0.766 nan 8.150 nan 0.000 0.421 92 D N -1.270 119.008 120.400 -0.202 0.000 2.431 92 D HA 0.338 4.977 4.640 -0.000 0.000 0.213 92 D C 1.492 177.750 176.300 -0.070 0.000 1.130 92 D CA 0.709 54.651 54.000 -0.097 0.000 0.834 92 D CB 0.308 41.088 40.800 -0.033 0.000 0.985 92 D HN 0.229 nan 8.370 nan 0.000 0.504 93 V N 0.278 120.142 119.914 -0.082 0.000 2.667 93 V HA 0.160 4.279 4.120 -0.000 0.000 0.252 93 V C 1.502 177.651 176.094 0.091 0.000 1.065 93 V CA 1.326 63.688 62.300 0.104 0.000 1.083 93 V CB -0.463 31.437 31.823 0.128 0.000 0.692 93 V HN 0.398 nan 8.190 nan 0.000 0.468 94 G N 0.045 108.847 108.800 0.003 0.000 2.318 94 G HA2 0.153 4.113 3.960 -0.000 0.000 0.367 94 G HA3 0.153 4.113 3.960 -0.000 0.000 0.367 94 G C -0.452 174.477 174.900 0.047 0.000 1.260 94 G CA -0.141 44.895 45.100 -0.106 0.000 1.055 94 G HN 1.043 nan 8.290 nan 0.000 0.484 95 S N -1.347 114.328 115.700 -0.042 0.000 2.588 95 S HA 0.857 5.327 4.470 -0.000 0.000 0.275 95 S C -1.248 173.532 174.600 0.300 0.000 1.130 95 S CA -0.304 58.005 58.200 0.180 0.000 0.855 95 S CB 2.587 65.889 63.200 0.170 0.000 1.116 95 S HN 2.099 nan 8.310 nan 0.000 0.472 96 F N 1.461 121.540 119.950 0.216 0.000 2.581 96 F HA 0.704 5.230 4.527 -0.001 0.000 0.311 96 F C -2.021 173.874 175.800 0.159 0.000 1.113 96 F CA -0.353 57.778 58.000 0.218 0.000 0.935 96 F CB 1.764 40.910 39.000 0.244 0.000 1.232 96 F HN 0.982 nan 8.300 nan 0.000 0.445 97 D N 3.085 123.056 120.400 -0.713 0.000 2.609 97 D HA 0.384 5.023 4.640 -0.000 0.000 0.239 97 D C -2.113 173.838 176.300 -0.582 0.000 1.229 97 D CA -0.545 53.168 54.000 -0.479 0.000 0.808 97 D CB 1.816 42.551 40.800 -0.109 0.000 1.448 97 D HN 0.527 nan 8.370 nan 0.000 0.433 98 Y N 0.323 120.419 120.300 -0.339 0.000 2.524 98 Y HA 0.709 5.258 4.550 -0.001 0.000 0.347 98 Y C 0.060 175.969 175.900 0.015 0.000 1.005 98 Y CA 0.431 58.420 58.100 -0.185 0.000 1.025 98 Y CB 1.984 40.395 38.460 -0.082 0.000 1.275 98 Y HN 1.024 nan 8.280 nan 0.000 0.460 99 G N 3.956 112.324 108.800 -0.719 0.000 2.332 99 G HA2 0.066 4.026 3.960 -0.000 0.000 0.265 99 G HA3 0.066 4.026 3.960 -0.000 0.000 0.265 99 G C -1.832 172.869 174.900 -0.332 0.000 1.329 99 G CA -1.213 43.642 45.100 -0.410 0.000 0.949 99 G HN 0.738 nan 8.290 nan 0.000 0.476 100 R N 0.893 121.321 120.500 -0.120 0.000 2.234 100 R HA 0.569 4.909 4.340 -0.000 0.000 0.324 100 R C -0.531 175.736 176.300 -0.055 0.000 1.054 100 R CA -0.323 55.699 56.100 -0.131 0.000 0.912 100 R CB 0.436 30.674 30.300 -0.104 0.000 1.030 100 R HN 0.629 nan 8.270 nan 0.000 0.455 101 N N 2.466 121.056 118.700 -0.183 0.000 3.277 101 N HA 0.162 4.902 4.740 -0.000 0.000 0.278 101 N C -1.765 173.563 175.510 -0.303 0.000 1.544 101 N CA -0.656 52.260 53.050 -0.223 0.000 0.869 101 N CB 0.607 38.867 38.487 -0.378 0.000 1.584 101 N HN 0.281 nan 8.380 nan 0.000 0.564 102 Y N 0.605 120.797 120.300 -0.179 0.000 2.425 102 Y HA 0.360 4.910 4.550 -0.000 0.000 0.331 102 Y C 1.569 177.417 175.900 -0.086 0.000 1.157 102 Y CA 0.408 58.394 58.100 -0.189 0.000 1.372 102 Y CB 0.373 38.690 38.460 -0.240 0.000 1.253 102 Y HN 0.464 nan 8.280 nan 0.000 0.536 103 G N 1.431 110.322 108.800 0.151 0.000 2.491 103 G HA2 0.279 4.239 3.960 -0.000 0.000 0.242 103 G HA3 0.279 4.239 3.960 -0.000 0.000 0.242 103 G C 0.891 175.962 174.900 0.285 0.000 1.266 103 G CA -0.209 45.024 45.100 0.223 0.000 0.844 103 G HN 0.765 nan 8.290 nan 0.000 0.571 104 V N 0.967 121.055 119.914 0.289 0.000 2.759 104 V HA -0.116 4.003 4.120 -0.000 0.000 0.256 104 V C 2.509 178.706 176.094 0.172 0.000 1.080 104 V CA 1.312 63.726 62.300 0.190 0.000 1.101 104 V CB -0.785 31.110 31.823 0.120 0.000 0.698 104 V HN 0.405 nan 8.190 nan 0.000 0.477 105 V N -0.177 119.860 119.914 0.205 0.000 2.515 105 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 105 V C 2.371 178.559 176.094 0.157 0.000 1.058 105 V CA 2.239 64.633 62.300 0.156 0.000 1.064 105 V CB -0.925 30.991 31.823 0.156 0.000 0.675 105 V HN 0.682 nan 8.190 nan 0.000 0.461 106 Y N 1.331 121.680 120.300 0.082 0.000 2.384 106 Y HA -0.263 4.286 4.550 -0.000 0.000 0.289 106 Y C 2.093 177.980 175.900 -0.022 0.000 1.152 106 Y CA 1.615 59.733 58.100 0.029 0.000 1.258 106 Y CB -0.286 38.203 38.460 0.047 0.000 0.979 106 Y HN 0.322 nan 8.280 nan 0.000 0.549 107 D N 0.432 120.892 120.400 0.102 0.000 2.280 107 D HA -0.108 4.532 4.640 -0.000 0.000 0.206 107 D C 0.616 176.879 176.300 -0.062 0.000 0.988 107 D CA 1.280 55.293 54.000 0.022 0.000 0.886 107 D CB -0.134 40.703 40.800 0.061 0.000 0.914 107 D HN 0.445 nan 8.370 nan 0.000 0.473 125 S N 2.036 117.798 115.700 0.102 0.000 2.646 125 S HA 0.278 4.748 4.470 -0.000 0.000 0.276 125 S C -0.609 173.988 174.600 -0.004 0.000 1.222 125 S CA -0.669 57.527 58.200 -0.006 0.000 1.014 125 S CB 0.491 63.643 63.200 -0.079 0.000 0.991 125 S HN 0.755 nan 8.310 nan 0.000 0.533 126 D N 1.242 121.597 120.400 -0.075 0.000 2.697 126 D HA -0.176 4.463 4.640 -0.000 0.000 0.235 126 D C -0.681 175.570 176.300 -0.082 0.000 1.167 126 D CA 0.837 54.768 54.000 -0.114 0.000 0.656 126 D CB -0.854 39.879 40.800 -0.113 0.000 1.025 126 D HN 0.572 nan 8.370 nan 0.000 0.419 127 D N -0.770 119.616 120.400 -0.023 0.000 2.552 127 D HA 0.311 4.951 4.640 -0.000 0.000 0.285 127 D C 0.747 177.157 176.300 0.184 0.000 1.206 127 D CA -0.572 53.489 54.000 0.102 0.000 0.826 127 D CB 0.020 40.923 40.800 0.172 0.000 1.179 127 D HN 0.013 nan 8.370 nan 0.000 0.508 128 F N 0.034 119.915 119.950 -0.115 0.000 2.640 128 F HA -0.420 4.107 4.527 -0.000 0.000 0.227 128 F C 1.149 176.716 175.800 -0.388 0.000 1.481 128 F CA 1.580 59.405 58.000 -0.292 0.000 1.964 128 F CB -1.093 37.839 39.000 -0.114 0.000 0.564 128 F HN 0.232 nan 8.300 nan 0.000 0.224 129 F N 0.112 120.200 119.950 0.229 0.000 2.664 129 F HA 0.257 4.784 4.527 -0.000 0.000 0.303 129 F C 1.550 177.435 175.800 0.142 0.000 1.092 129 F CA 0.408 58.484 58.000 0.127 0.000 1.305 129 F CB -0.199 38.844 39.000 0.071 0.000 1.054 129 F HN 0.166 nan 8.300 nan 0.000 0.565 130 V N -2.688 117.406 119.914 0.299 0.000 2.649 130 V HA 0.397 4.517 4.120 -0.000 0.000 0.248 130 V C 1.239 177.520 176.094 0.313 0.000 1.054 130 V CA 1.226 63.704 62.300 0.296 0.000 1.073 130 V CB -0.898 31.094 31.823 0.283 0.000 0.699 130 V HN 0.175 nan 8.190 nan 0.000 0.463 131 G N -0.176 108.742 108.800 0.197 0.000 3.302 131 G HA2 0.525 4.485 3.960 -0.000 0.000 0.170 131 G HA3 0.525 4.485 3.960 -0.000 0.000 0.170 131 G C -0.661 174.209 174.900 -0.050 0.000 1.119 131 G CA -1.192 43.966 45.100 0.096 0.000 0.826 131 G HN 0.293 nan 8.290 nan 0.000 0.646 132 R N -0.627 119.738 120.500 -0.226 0.000 2.410 132 R HA 0.579 4.919 4.340 -0.000 0.000 0.288 132 R C -0.815 175.338 176.300 -0.246 0.000 1.051 132 R CA -0.258 55.606 56.100 -0.393 0.000 1.021 132 R CB 1.657 31.628 30.300 -0.549 0.000 1.032 132 R HN 0.409 nan 8.270 nan 0.000 0.481 133 V N -0.947 118.819 119.914 -0.246 0.000 3.147 133 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 133 V C 0.072 176.035 176.094 -0.218 0.000 1.209 133 V CA -1.315 60.852 62.300 -0.222 0.000 1.023 133 V CB 1.842 33.518 31.823 -0.245 0.000 1.059 133 V HN 0.860 nan 8.190 nan 0.000 0.435 134 G N -0.138 108.544 108.800 -0.197 0.000 2.451 134 G HA2 0.599 4.558 3.960 -0.000 0.000 0.303 134 G HA3 0.599 4.558 3.960 -0.000 0.000 0.303 134 G C 0.826 175.606 174.900 -0.200 0.000 1.166 134 G CA -0.103 44.883 45.100 -0.189 0.000 0.884 134 G HN 2.436 nan 8.290 nan 0.000 0.514 135 G N -1.293 107.337 108.800 -0.283 0.000 2.298 135 G HA2 0.112 4.072 3.960 -0.000 0.000 0.287 135 G HA3 0.112 4.072 3.960 -0.000 0.000 0.287 135 G C 0.102 174.917 174.900 -0.143 0.000 1.075 135 G CA 0.380 45.332 45.100 -0.247 0.000 0.960 135 G HN 1.923 nan 8.290 nan 0.000 0.502 136 V N -2.604 117.135 119.914 -0.291 0.000 2.459 136 V HA 0.942 5.061 4.120 -0.000 0.000 0.295 136 V C 0.354 176.450 176.094 0.003 0.000 1.029 136 V CA -0.707 61.552 62.300 -0.069 0.000 0.874 136 V CB 1.806 33.570 31.823 -0.098 0.000 0.985 136 V HN 1.704 nan 8.190 nan 0.000 0.438 137 A N 3.384 126.366 122.820 0.269 0.000 2.260 137 A HA 0.785 5.105 4.320 -0.000 0.000 0.314 137 A C 0.228 177.926 177.584 0.190 0.000 1.257 137 A CA -0.375 51.820 52.037 0.263 0.000 0.871 137 A CB 0.681 20.038 19.000 0.594 0.000 1.166 137 A HN 0.945 nan 8.150 nan 0.000 0.522 138 T N 2.450 116.959 114.554 -0.075 0.000 2.792 138 T HA 0.474 4.823 4.350 -0.000 0.000 0.280 138 T C -1.283 173.502 174.700 0.141 0.000 0.990 138 T CA -0.026 62.097 62.100 0.039 0.000 0.960 138 T CB 0.633 69.447 68.868 -0.089 0.000 0.939 138 T HN 0.509 nan 8.240 nan 0.000 0.439 139 Y N 3.216 123.618 120.300 0.170 0.000 2.377 139 Y HA 0.691 5.241 4.550 -0.001 0.000 0.339 139 Y C -0.283 175.614 175.900 -0.004 0.000 1.011 139 Y CA -1.246 56.963 58.100 0.181 0.000 1.093 139 Y CB 1.001 39.625 38.460 0.273 0.000 1.201 139 Y HN 0.532 nan 8.280 nan 0.000 0.455 140 R N 4.656 124.555 120.500 -1.002 0.000 2.574 140 R HA 0.312 4.652 4.340 -0.000 0.000 0.288 140 R C -1.553 174.089 176.300 -1.097 0.000 1.004 140 R CA -0.902 54.688 56.100 -0.851 0.000 0.895 140 R CB 1.680 31.735 30.300 -0.408 0.000 1.191 140 R HN 0.715 nan 8.270 nan 0.000 0.444 141 N N 1.106 119.146 118.700 -1.100 0.000 2.314 141 N HA 0.323 5.062 4.740 -0.000 0.000 0.294 141 N C -1.419 173.786 175.510 -0.508 0.000 1.029 141 N CA -0.260 52.235 53.050 -0.925 0.000 0.845 141 N CB 2.062 39.772 38.487 -1.294 0.000 1.321 141 N HN 0.424 nan 8.380 nan 0.000 0.481 142 S N 2.233 117.735 115.700 -0.329 0.000 2.454 142 S HA 0.351 4.820 4.470 -0.000 0.000 0.306 142 S C -0.012 174.555 174.600 -0.055 0.000 1.100 142 S CA -0.575 57.539 58.200 -0.144 0.000 1.087 142 S CB 0.797 63.926 63.200 -0.118 0.000 1.019 142 S HN 0.717 nan 8.310 nan 0.000 0.480 143 N N 1.206 119.945 118.700 0.064 0.000 2.747 143 N HA -0.203 4.536 4.740 -0.000 0.000 0.249 143 N C -0.264 175.402 175.510 0.260 0.000 1.107 143 N CA 0.576 53.718 53.050 0.153 0.000 0.707 143 N CB -1.774 36.770 38.487 0.096 0.000 1.054 143 N HN 0.797 nan 8.380 nan 0.000 0.555 144 F N 0.131 120.146 119.950 0.109 0.000 2.384 144 F HA -0.321 4.206 4.527 -0.000 0.000 0.199 144 F C 0.164 176.144 175.800 0.300 0.000 1.027 144 F CA 0.872 59.005 58.000 0.222 0.000 0.870 144 F CB -1.586 37.582 39.000 0.281 0.000 0.895 144 F HN 0.241 nan 8.300 nan 0.000 0.818 145 F N 0.998 120.885 119.950 -0.106 0.000 3.100 145 F HA -0.241 4.285 4.527 -0.001 0.000 0.284 145 F C 1.608 177.404 175.800 -0.007 0.000 0.875 145 F CA 1.551 59.493 58.000 -0.097 0.000 1.039 145 F CB -1.518 37.365 39.000 -0.195 0.000 1.111 145 F HN 1.141 nan 8.300 nan 0.000 0.575 146 G N -0.759 108.116 108.800 0.125 0.000 2.162 146 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 146 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 146 G C 0.817 175.817 174.900 0.167 0.000 0.976 146 G CA 0.344 45.515 45.100 0.119 0.000 0.655 146 G HN 0.544 nan 8.290 nan 0.000 0.533 147 L N -0.817 120.560 121.223 0.258 0.000 2.354 147 L HA 0.305 4.645 4.340 -0.000 0.000 0.212 147 L C 0.710 177.735 176.870 0.258 0.000 1.091 147 L CA 0.569 55.570 54.840 0.270 0.000 0.828 147 L CB 0.521 42.805 42.059 0.375 0.000 0.973 147 L HN 0.129 nan 8.230 nan 0.000 0.461 148 V N 0.347 120.447 119.914 0.311 0.000 2.385 148 V HA 0.199 4.319 4.120 -0.000 0.000 0.277 148 V C -0.980 175.262 176.094 0.246 0.000 1.012 148 V CA -0.968 61.481 62.300 0.248 0.000 0.832 148 V CB 1.263 33.215 31.823 0.215 0.000 1.028 148 V HN 0.028 nan 8.190 nan 0.000 0.436 149 D N 3.696 124.213 120.400 0.195 0.000 2.487 149 D HA 0.381 5.021 4.640 -0.000 0.000 0.243 149 D C 1.286 177.703 176.300 0.194 0.000 1.154 149 D CA 1.912 56.009 54.000 0.161 0.000 0.876 149 D CB 1.272 42.149 40.800 0.129 0.000 1.161 149 D HN 0.929 nan 8.370 nan 0.000 0.478 150 G N 1.501 110.375 108.800 0.124 0.000 2.176 150 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 150 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 150 G C -0.029 174.982 174.900 0.185 0.000 0.986 150 G CA -0.095 45.013 45.100 0.013 0.000 0.643 150 G HN 0.471 nan 8.290 nan 0.000 0.522 151 L N 2.082 123.514 121.223 0.348 0.000 2.298 151 L HA 0.733 5.073 4.340 -0.000 0.000 0.284 151 L C -0.631 176.431 176.870 0.321 0.000 1.013 151 L CA -1.263 53.825 54.840 0.412 0.000 0.824 151 L CB 0.983 43.260 42.059 0.363 0.000 1.221 151 L HN 0.207 nan 8.230 nan 0.000 0.418 152 N N 4.752 123.617 118.700 0.274 0.000 2.380 152 N HA 0.685 5.424 4.740 -0.000 0.000 0.290 152 N C -1.271 174.426 175.510 0.311 0.000 1.236 152 N CA -0.222 52.944 53.050 0.192 0.000 0.780 152 N CB 2.375 40.895 38.487 0.055 0.000 1.438 152 N HN 0.470 nan 8.380 nan 0.000 0.491 153 F N -1.863 118.111 119.950 0.041 0.000 2.693 153 F HA 0.840 5.367 4.527 -0.001 0.000 0.309 153 F C -1.887 173.915 175.800 0.004 0.000 1.129 153 F CA -1.154 56.884 58.000 0.063 0.000 0.948 153 F CB 1.120 40.205 39.000 0.140 0.000 1.315 153 F HN 0.550 nan 8.300 nan 0.000 0.447 154 A N 2.073 124.960 122.820 0.112 0.000 2.488 154 A HA 0.759 5.079 4.320 -0.000 0.000 0.298 154 A C -2.095 175.611 177.584 0.203 0.000 1.044 154 A CA -0.628 51.413 52.037 0.007 0.000 0.693 154 A CB 1.585 20.565 19.000 -0.033 0.000 1.272 154 A HN 1.735 nan 8.150 nan 0.000 0.402 155 V N 1.601 121.667 119.914 0.252 0.000 2.815 155 V HA 0.857 4.976 4.120 -0.000 0.000 0.314 155 V C -0.638 175.507 176.094 0.085 0.000 1.064 155 V CA -0.360 62.054 62.300 0.190 0.000 0.952 155 V CB 1.828 33.832 31.823 0.302 0.000 1.020 155 V HN 1.070 nan 8.190 nan 0.000 0.439 156 Q N 3.291 123.006 119.800 -0.141 0.000 2.284 156 Q HA 0.454 4.794 4.340 -0.000 0.000 0.269 156 Q C -2.385 173.433 176.000 -0.303 0.000 1.026 156 Q CA -0.610 55.150 55.803 -0.072 0.000 0.831 156 Q CB 2.289 31.100 28.738 0.122 0.000 1.322 156 Q HN 0.797 nan 8.270 nan 0.000 0.419 157 Y N 2.463 122.931 120.300 0.281 0.000 2.331 157 Y HA 0.465 5.015 4.550 -0.000 0.000 0.338 157 Y C -0.509 175.530 175.900 0.231 0.000 0.992 157 Y CA -0.827 57.431 58.100 0.264 0.000 1.121 157 Y CB 1.510 40.112 38.460 0.237 0.000 1.184 157 Y HN 0.518 nan 8.280 nan 0.000 0.469 158 L N 3.840 125.236 121.223 0.288 0.000 2.294 158 L HA 0.721 5.061 4.340 -0.000 0.000 0.283 158 L C 0.344 177.288 176.870 0.123 0.000 1.015 158 L CA -0.262 54.647 54.840 0.115 0.000 0.831 158 L CB 0.706 42.696 42.059 -0.116 0.000 1.217 158 L HN 0.725 nan 8.230 nan 0.000 0.420 159 G N 3.931 112.807 108.800 0.126 0.000 2.398 159 G HA2 0.106 4.066 3.960 -0.000 0.000 0.246 159 G HA3 0.106 4.066 3.960 -0.000 0.000 0.246 159 G C -0.288 174.635 174.900 0.037 0.000 1.289 159 G CA -0.524 44.645 45.100 0.116 0.000 0.869 159 G HN 0.887 nan 8.290 nan 0.000 0.543 160 K N 1.372 121.796 120.400 0.040 0.000 2.518 160 K HA -0.022 4.298 4.320 -0.000 0.000 0.276 160 K C -0.546 176.039 176.600 -0.025 0.000 0.974 160 K CA 0.260 56.549 56.287 0.003 0.000 0.986 160 K CB 0.213 32.727 32.500 0.022 0.000 0.901 160 K HN 0.437 nan 8.250 nan 0.000 0.497 161 N N 3.662 122.322 118.700 -0.067 0.000 2.675 161 N HA 0.078 4.818 4.740 -0.000 0.000 0.254 161 N C -1.630 173.838 175.510 -0.071 0.000 1.224 161 N CA -0.371 52.634 53.050 -0.075 0.000 0.777 161 N CB 1.402 39.815 38.487 -0.123 0.000 1.256 161 N HN 0.571 nan 8.380 nan 0.000 0.531 162 E N 1.873 122.050 120.200 -0.039 0.000 1.932 162 E HA 0.158 4.507 4.350 -0.000 0.000 0.275 162 E C 0.147 176.731 176.600 -0.026 0.000 1.159 162 E CA 0.003 56.386 56.400 -0.029 0.000 0.905 162 E CB 1.181 30.874 29.700 -0.012 0.000 1.059 162 E HN 0.176 nan 8.360 nan 0.000 0.400 163 R N 1.681 122.162 120.500 -0.033 0.000 2.607 163 R HA 0.170 4.510 4.340 -0.000 0.000 0.261 163 R C 0.450 176.742 176.300 -0.014 0.000 1.051 163 R CA -0.771 55.312 56.100 -0.027 0.000 1.110 163 R CB 0.675 30.951 30.300 -0.040 0.000 1.158 163 R HN 0.402 nan 8.270 nan 0.000 0.543 164 D N 0.179 120.571 120.400 -0.012 0.000 2.371 164 D HA -0.040 4.599 4.640 -0.000 0.000 0.221 164 D C 0.008 176.307 176.300 -0.002 0.000 0.986 164 D CA 1.259 55.256 54.000 -0.005 0.000 0.899 164 D CB 0.262 41.058 40.800 -0.006 0.000 0.902 164 D HN 0.256 nan 8.370 nan 0.000 0.530 165 T N -0.429 114.122 114.554 -0.004 0.000 2.848 165 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 165 T C 0.957 175.672 174.700 0.025 0.000 0.995 165 T CA -0.515 61.587 62.100 0.004 0.000 0.970 165 T CB 2.185 71.046 68.868 -0.012 0.000 0.976 165 T HN -0.089 nan 8.240 nan 0.000 0.441 166 A N 3.592 126.447 122.820 0.057 0.000 1.883 166 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 166 A C 2.121 179.836 177.584 0.218 0.000 1.186 166 A CA 1.965 54.085 52.037 0.138 0.000 0.624 166 A CB -0.476 18.635 19.000 0.185 0.000 0.822 166 A HN 0.738 nan 8.150 nan 0.000 0.444 167 R N -0.258 120.303 120.500 0.101 0.000 2.159 167 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 167 R C 1.655 177.987 176.300 0.053 0.000 1.131 167 R CA 1.521 57.638 56.100 0.028 0.000 0.982 167 R CB -0.231 29.993 30.300 -0.126 0.000 0.868 167 R HN 0.387 nan 8.270 nan 0.000 0.453 168 R N 0.027 120.532 120.500 0.008 0.000 2.334 168 R HA 0.269 4.609 4.340 -0.000 0.000 0.216 168 R C 0.067 176.315 176.300 -0.087 0.000 0.905 168 R CA 0.139 56.212 56.100 -0.045 0.000 1.064 168 R CB 0.387 30.657 30.300 -0.051 0.000 1.046 168 R HN 0.102 nan 8.270 nan 0.000 0.508 169 S N 1.746 117.403 115.700 -0.071 0.000 2.730 169 S HA 0.405 4.875 4.470 -0.000 0.000 0.284 169 S C 0.181 174.605 174.600 -0.292 0.000 1.153 169 S CA -0.712 57.411 58.200 -0.128 0.000 0.995 169 S CB 1.413 64.580 63.200 -0.055 0.000 1.058 169 S HN 0.415 nan 8.310 nan 0.000 0.552 170 N N -0.920 117.613 118.700 -0.278 0.000 3.171 170 N HA 0.289 5.029 4.740 -0.000 0.000 0.239 170 N C -0.848 174.574 175.510 -0.146 0.000 1.275 170 N CA -0.856 51.952 53.050 -0.403 0.000 0.920 170 N CB 0.938 38.968 38.487 -0.762 0.000 1.554 170 N HN 0.666 nan 8.380 nan 0.000 0.504 171 G N 0.014 108.809 108.800 -0.008 0.000 2.552 171 G HA2 0.332 4.292 3.960 -0.000 0.000 0.318 171 G HA3 0.332 4.292 3.960 -0.000 0.000 0.318 171 G C -0.524 174.426 174.900 0.082 0.000 1.240 171 G CA -0.442 44.691 45.100 0.055 0.000 1.002 171 G HN 0.642 nan 8.290 nan 0.000 0.493 172 D N -0.560 119.898 120.400 0.098 0.000 2.382 172 D HA 0.470 5.110 4.640 -0.000 0.000 0.240 172 D C 0.549 176.964 176.300 0.190 0.000 1.146 172 D CA 1.015 55.094 54.000 0.132 0.000 0.897 172 D CB 1.500 42.378 40.800 0.131 0.000 1.197 172 D HN 0.629 nan 8.370 nan 0.000 0.432 173 G N -0.860 108.090 108.800 0.250 0.000 2.559 173 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 173 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 173 G C -1.490 173.650 174.900 0.401 0.000 1.424 173 G CA -0.483 44.826 45.100 0.348 0.000 0.786 173 G HN 0.353 nan 8.290 nan 0.000 0.485 174 V N -1.020 119.063 119.914 0.282 0.000 3.102 174 V HA 1.030 5.150 4.120 -0.000 0.000 0.312 174 V C 0.539 176.425 176.094 -0.347 0.000 1.135 174 V CA 0.079 62.386 62.300 0.011 0.000 1.022 174 V CB 2.035 33.828 31.823 -0.051 0.000 1.056 174 V HN 1.760 nan 8.190 nan 0.000 0.436 175 G N -0.583 107.959 108.800 -0.431 0.000 2.646 175 G HA2 0.770 4.730 3.960 -0.000 0.000 0.291 175 G HA3 0.770 4.730 3.960 -0.000 0.000 0.291 175 G C -0.871 173.894 174.900 -0.225 0.000 1.445 175 G CA 0.037 44.771 45.100 -0.610 0.000 0.814 175 G HN 1.244 nan 8.290 nan 0.000 0.495 176 G N -1.166 107.574 108.800 -0.100 0.000 2.660 176 G HA2 0.893 4.853 3.960 -0.000 0.000 0.290 176 G HA3 0.893 4.853 3.960 -0.000 0.000 0.290 176 G C -0.806 174.152 174.900 0.096 0.000 1.432 176 G CA 0.391 45.522 45.100 0.052 0.000 0.807 176 G HN 1.925 nan 8.290 nan 0.000 0.485 177 S N -0.998 114.794 115.700 0.153 0.000 2.537 177 S HA 0.773 5.243 4.470 -0.000 0.000 0.271 177 S C -1.228 173.490 174.600 0.198 0.000 1.148 177 S CA -0.782 57.509 58.200 0.152 0.000 0.868 177 S CB 1.471 64.743 63.200 0.120 0.000 1.115 177 S HN 0.810 nan 8.310 nan 0.000 0.461 178 I N 2.144 122.818 120.570 0.174 0.000 2.689 178 I HA 0.773 4.943 4.170 -0.000 0.000 0.299 178 I C -0.380 175.837 176.117 0.166 0.000 1.059 178 I CA -0.701 60.717 61.300 0.196 0.000 1.055 178 I CB 2.390 40.478 38.000 0.146 0.000 1.243 178 I HN 0.918 nan 8.210 nan 0.000 0.425 179 S N 4.294 120.106 115.700 0.187 0.000 2.533 179 S HA 0.600 5.070 4.470 -0.000 0.000 0.271 179 S C -1.868 172.880 174.600 0.247 0.000 1.143 179 S CA -0.618 57.687 58.200 0.174 0.000 0.891 179 S CB 1.932 65.201 63.200 0.115 0.000 1.105 179 S HN 0.552 nan 8.310 nan 0.000 0.468 180 Y N 1.680 122.030 120.300 0.084 0.000 2.338 180 Y HA 0.579 5.128 4.550 -0.001 0.000 0.333 180 Y C -0.877 175.091 175.900 0.113 0.000 0.968 180 Y CA -0.646 57.510 58.100 0.092 0.000 1.123 180 Y CB 1.739 40.243 38.460 0.074 0.000 1.165 180 Y HN 0.858 nan 8.280 nan 0.000 0.452 181 E N 5.855 125.779 120.200 -0.461 0.000 2.165 181 E HA 0.204 4.554 4.350 -0.000 0.000 0.266 181 E C -2.049 174.319 176.600 -0.385 0.000 0.889 181 E CA -0.897 55.320 56.400 -0.305 0.000 0.756 181 E CB 2.146 31.754 29.700 -0.154 0.000 1.131 181 E HN 0.553 nan 8.360 nan 0.000 0.411 182 Y N 2.659 122.790 120.300 -0.282 0.000 2.402 182 Y HA 0.134 4.684 4.550 -0.001 0.000 0.325 182 Y C -0.405 175.560 175.900 0.109 0.000 1.009 182 Y CA -0.871 57.144 58.100 -0.142 0.000 1.278 182 Y CB 0.667 39.062 38.460 -0.108 0.000 1.105 182 Y HN 0.729 nan 8.280 nan 0.000 0.476 183 E N 4.702 124.558 120.200 -0.574 0.000 2.291 183 E HA -0.221 4.129 4.350 -0.000 0.000 0.181 183 E C 1.026 177.503 176.600 -0.204 0.000 1.480 183 E CA 1.170 57.315 56.400 -0.426 0.000 0.674 183 E CB -1.101 28.210 29.700 -0.649 0.000 1.108 183 E HN 1.375 nan 8.360 nan 0.000 0.357 184 G N 0.621 109.221 108.800 -0.334 0.000 2.267 184 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 184 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 184 G C 0.071 174.546 174.900 -0.708 0.000 0.998 184 G CA 0.406 45.122 45.100 -0.639 0.000 0.620 184 G HN 0.382 nan 8.290 nan 0.000 0.529 185 F N 0.981 120.840 119.950 -0.152 0.000 2.399 185 F HA 0.657 5.184 4.527 -0.000 0.000 0.328 185 F C 0.919 176.688 175.800 -0.051 0.000 1.084 185 F CA 0.220 58.209 58.000 -0.018 0.000 1.053 185 F CB 2.152 41.213 39.000 0.101 0.000 1.209 185 F HN 0.343 nan 8.300 nan 0.000 0.502 186 G N 2.287 111.197 108.800 0.182 0.000 2.766 186 G HA2 0.588 4.548 3.960 -0.000 0.000 0.297 186 G HA3 0.588 4.548 3.960 -0.000 0.000 0.297 186 G C -2.236 172.741 174.900 0.129 0.000 1.431 186 G CA -0.521 44.637 45.100 0.096 0.000 1.042 186 G HN 0.715 nan 8.290 nan 0.000 0.542 187 I N 1.357 122.013 120.570 0.142 0.000 2.647 187 I HA 0.798 4.968 4.170 -0.000 0.000 0.295 187 I C -1.078 175.118 176.117 0.131 0.000 1.078 187 I CA -1.047 60.339 61.300 0.144 0.000 1.048 187 I CB 2.299 40.402 38.000 0.172 0.000 1.239 187 I HN 0.384 nan 8.210 nan 0.000 0.421 188 V N 4.832 124.816 119.914 0.116 0.000 2.932 188 V HA 0.807 4.927 4.120 -0.000 0.000 0.307 188 V C -0.173 175.999 176.094 0.130 0.000 1.147 188 V CA -0.551 61.816 62.300 0.113 0.000 0.951 188 V CB 1.567 33.438 31.823 0.080 0.000 1.031 188 V HN 0.894 nan 8.190 nan 0.000 0.426 189 G N 1.410 110.292 108.800 0.136 0.000 2.617 189 G HA2 0.870 4.830 3.960 -0.000 0.000 0.306 189 G HA3 0.870 4.830 3.960 -0.000 0.000 0.306 189 G C -0.975 174.026 174.900 0.168 0.000 1.360 189 G CA -0.252 44.946 45.100 0.164 0.000 0.983 189 G HN 1.343 nan 8.290 nan 0.000 0.496 190 A N 1.350 124.300 122.820 0.217 0.000 2.427 190 A HA 0.787 5.107 4.320 -0.000 0.000 0.298 190 A C -1.950 175.804 177.584 0.283 0.000 1.036 190 A CA -0.641 51.511 52.037 0.192 0.000 0.701 190 A CB 1.745 20.826 19.000 0.135 0.000 1.250 190 A HN 1.352 nan 8.150 nan 0.000 0.412 191 Y N 0.901 121.231 120.300 0.049 0.000 2.534 191 Y HA 0.700 5.250 4.550 -0.000 0.000 0.345 191 Y C -0.042 175.747 175.900 -0.185 0.000 1.031 191 Y CA -0.112 58.005 58.100 0.028 0.000 1.022 191 Y CB 2.139 40.607 38.460 0.013 0.000 1.292 191 Y HN 1.214 nan 8.280 nan 0.000 0.459 192 G N 1.830 109.898 108.800 -1.221 0.000 2.718 192 G HA2 0.779 4.738 3.960 -0.000 0.000 0.295 192 G HA3 0.779 4.738 3.960 -0.000 0.000 0.295 192 G C -2.247 172.022 174.900 -1.052 0.000 1.421 192 G CA -0.392 43.916 45.100 -1.321 0.000 0.902 192 G HN 1.120 nan 8.290 nan 0.000 0.501 193 A N -0.511 121.955 122.820 -0.590 0.000 2.549 193 A HA 1.084 5.404 4.320 -0.000 0.000 0.297 193 A C -0.378 177.291 177.584 0.141 0.000 1.061 193 A CA 0.047 51.979 52.037 -0.175 0.000 0.690 193 A CB 1.710 20.653 19.000 -0.095 0.000 1.287 193 A HN 2.514 nan 8.150 nan 0.000 0.402 194 A N 1.192 124.089 122.820 0.129 0.000 2.612 194 A HA 0.705 5.024 4.320 -0.000 0.000 0.293 194 A C -1.480 176.189 177.584 0.141 0.000 1.075 194 A CA -0.672 51.509 52.037 0.240 0.000 0.680 194 A CB 0.845 20.137 19.000 0.487 0.000 1.279 194 A HN 0.698 nan 8.150 nan 0.000 0.411 195 D N 0.541 121.043 120.400 0.170 0.000 2.344 195 D HA 0.429 5.069 4.640 -0.000 0.000 0.244 195 D C -0.075 176.325 176.300 0.166 0.000 1.134 195 D CA 0.324 54.394 54.000 0.116 0.000 0.930 195 D CB 0.632 41.488 40.800 0.094 0.000 1.175 195 D HN 0.435 nan 8.370 nan 0.000 0.437 196 R N -0.048 120.502 120.500 0.084 0.000 2.514 196 R HA 0.352 4.691 4.340 -0.000 0.000 0.301 196 R C 0.099 176.420 176.300 0.036 0.000 0.962 196 R CA -0.720 55.425 56.100 0.075 0.000 0.882 196 R CB 1.480 31.763 30.300 -0.028 0.000 1.143 196 R HN 0.439 nan 8.270 nan 0.000 0.452 197 T N -0.425 114.144 114.554 0.024 0.000 2.856 197 T HA 0.015 4.365 4.350 -0.000 0.000 0.306 197 T C 1.205 175.913 174.700 0.014 0.000 1.062 197 T CA -0.682 61.425 62.100 0.013 0.000 1.083 197 T CB 0.627 69.494 68.868 -0.001 0.000 0.984 197 T HN 0.403 nan 8.240 nan 0.000 0.542 198 N N 0.109 118.818 118.700 0.015 0.000 2.060 198 N HA -0.130 4.609 4.740 -0.000 0.000 0.195 198 N C 1.625 177.148 175.510 0.022 0.000 1.028 198 N CA 1.130 54.190 53.050 0.017 0.000 0.861 198 N CB -0.716 37.781 38.487 0.016 0.000 1.029 198 N HN 0.597 nan 8.380 nan 0.000 0.428 199 L N 1.879 123.118 121.223 0.025 0.000 2.017 199 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 199 L C 2.141 179.047 176.870 0.059 0.000 1.073 199 L CA 1.624 56.486 54.840 0.038 0.000 0.745 199 L CB -0.922 41.157 42.059 0.035 0.000 0.894 199 L HN 0.189 nan 8.230 nan 0.000 0.432 200 Q N -0.629 119.205 119.800 0.056 0.000 2.135 200 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 200 Q C 1.988 178.016 176.000 0.048 0.000 0.981 200 Q CA 1.937 57.782 55.803 0.071 0.000 0.856 200 Q CB -0.088 28.625 28.738 -0.041 0.000 0.902 200 Q HN 0.658 nan 8.270 nan 0.000 0.425 201 E N -0.207 120.007 120.200 0.023 0.000 2.285 201 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 201 E C 1.545 178.167 176.600 0.036 0.000 0.997 201 E CA 0.555 56.967 56.400 0.020 0.000 0.845 201 E CB 0.107 29.813 29.700 0.010 0.000 0.782 201 E HN 0.268 nan 8.360 nan 0.000 0.491 202 A N 1.083 123.928 122.820 0.043 0.000 2.206 202 A HA -0.047 4.272 4.320 -0.000 0.000 0.211 202 A C 0.984 178.599 177.584 0.052 0.000 1.158 202 A CA 0.254 52.316 52.037 0.041 0.000 0.761 202 A CB 0.074 19.095 19.000 0.035 0.000 0.801 202 A HN 0.037 nan 8.150 nan 0.000 0.473 203 Q N -0.236 119.610 119.800 0.076 0.000 2.392 203 Q HA 0.167 4.506 4.340 -0.000 0.000 0.262 203 Q C -1.654 174.391 176.000 0.075 0.000 1.003 203 Q CA -1.626 54.233 55.803 0.092 0.000 0.888 203 Q CB 0.089 28.926 28.738 0.165 0.000 1.260 203 Q HN 0.176 nan 8.270 nan 0.000 0.435 204 P HA 0.050 nan 4.420 nan 0.000 0.229 204 P C -0.213 177.120 177.300 0.055 0.000 1.160 204 P CA 0.845 63.975 63.100 0.050 0.000 0.777 204 P CB 0.427 32.151 31.700 0.039 0.000 0.814 205 L N -0.695 120.570 121.223 0.070 0.000 2.341 205 L HA 0.669 5.008 4.340 -0.000 0.000 0.278 205 L C 0.278 177.213 176.870 0.108 0.000 1.005 205 L CA -0.515 54.368 54.840 0.072 0.000 0.818 205 L CB 1.643 43.733 42.059 0.052 0.000 1.259 205 L HN 0.058 nan 8.230 nan 0.000 0.418 206 G N 2.150 111.000 108.800 0.084 0.000 2.788 206 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 206 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 206 G C -1.483 173.448 174.900 0.051 0.000 1.147 206 G CA -0.863 44.287 45.100 0.082 0.000 0.755 206 G HN 0.658 nan 8.290 nan 0.000 0.634 207 N N 0.529 119.245 118.700 0.026 0.000 2.454 207 N HA 0.842 5.582 4.740 -0.000 0.000 0.291 207 N C 0.075 175.582 175.510 -0.004 0.000 1.079 207 N CA 1.051 54.109 53.050 0.013 0.000 0.893 207 N CB 1.759 40.257 38.487 0.019 0.000 1.512 207 N HN 2.085 nan 8.380 nan 0.000 0.497 208 G N 1.526 110.316 108.800 -0.016 0.000 2.340 208 G HA2 0.188 4.148 3.960 -0.000 0.000 0.300 208 G HA3 0.188 4.148 3.960 -0.000 0.000 0.300 208 G C -0.929 173.951 174.900 -0.033 0.000 1.488 208 G CA -0.659 44.426 45.100 -0.024 0.000 0.878 208 G HN 0.397 nan 8.290 nan 0.000 0.618 209 K N -0.461 119.925 120.400 -0.024 0.000 2.455 209 K HA 0.346 4.665 4.320 -0.000 0.000 0.206 209 K C 0.033 176.621 176.600 -0.020 0.000 1.027 209 K CA -0.074 56.203 56.287 -0.017 0.000 1.113 209 K CB 0.940 33.441 32.500 0.001 0.000 0.850 209 K HN 0.293 nan 8.250 nan 0.000 0.503 210 K N 0.694 121.065 120.400 -0.049 0.000 2.542 210 K HA 0.544 4.863 4.320 -0.000 0.000 0.259 210 K C -2.012 174.497 176.600 -0.150 0.000 0.932 210 K CA -0.435 55.814 56.287 -0.062 0.000 0.820 210 K CB 2.078 34.567 32.500 -0.019 0.000 1.345 210 K HN 0.036 nan 8.250 nan 0.000 0.432 211 A N 2.966 125.629 122.820 -0.261 0.000 2.343 211 A HA 0.692 5.012 4.320 -0.000 0.000 0.316 211 A C -1.305 176.077 177.584 -0.338 0.000 1.104 211 A CA -0.616 51.159 52.037 -0.437 0.000 0.768 211 A CB 0.919 19.310 19.000 -1.015 0.000 1.213 211 A HN 0.726 nan 8.150 nan 0.000 0.456 212 E N 0.986 121.055 120.200 -0.218 0.000 2.312 212 E HA 0.604 4.953 4.350 -0.000 0.000 0.267 212 E C -1.398 175.143 176.600 -0.099 0.000 0.894 212 E CA -0.729 55.586 56.400 -0.142 0.000 0.773 212 E CB 2.258 31.985 29.700 0.046 0.000 1.241 212 E HN 0.648 nan 8.360 nan 0.000 0.432 213 Q N 2.239 121.973 119.800 -0.110 0.000 2.263 213 Q HA 0.359 4.699 4.340 -0.000 0.000 0.262 213 Q C -1.557 174.464 176.000 0.035 0.000 0.984 213 Q CA -0.804 54.970 55.803 -0.049 0.000 0.813 213 Q CB 2.044 30.780 28.738 -0.003 0.000 1.299 213 Q HN 0.592 nan 8.270 nan 0.000 0.428 214 W N 1.330 122.636 121.300 0.009 0.000 3.107 214 W HA 0.920 5.580 4.660 -0.001 0.000 0.331 214 W C -1.931 174.601 176.519 0.022 0.000 1.204 214 W CA -1.037 56.355 57.345 0.078 0.000 1.184 214 W CB 0.990 30.607 29.460 0.262 0.000 1.421 214 W HN 0.740 nan 8.180 nan 0.000 0.544 215 A N 1.978 124.865 122.820 0.112 0.000 2.594 215 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 215 A C -0.746 176.962 177.584 0.206 0.000 1.061 215 A CA -0.410 51.544 52.037 -0.139 0.000 0.689 215 A CB 1.411 20.301 19.000 -0.184 0.000 1.280 215 A HN 0.918 nan 8.150 nan 0.000 0.406 216 T N -1.114 113.564 114.554 0.206 0.000 2.930 216 T HA 0.921 5.271 4.350 -0.000 0.000 0.290 216 T C 0.030 174.815 174.700 0.142 0.000 1.052 216 T CA -0.290 61.958 62.100 0.247 0.000 1.017 216 T CB 1.960 71.040 68.868 0.353 0.000 1.137 216 T HN 2.127 nan 8.240 nan 0.000 0.511 217 G N 0.228 109.099 108.800 0.119 0.000 2.718 217 G HA2 0.630 4.590 3.960 -0.000 0.000 0.295 217 G HA3 0.630 4.590 3.960 -0.000 0.000 0.295 217 G C -2.083 172.863 174.900 0.077 0.000 1.421 217 G CA -0.860 44.287 45.100 0.078 0.000 0.902 217 G HN 0.847 nan 8.290 nan 0.000 0.501 218 L N 0.447 121.705 121.223 0.058 0.000 2.370 218 L HA 0.839 5.178 4.340 -0.000 0.000 0.266 218 L C -0.358 176.517 176.870 0.009 0.000 1.002 218 L CA -0.808 54.071 54.840 0.063 0.000 0.818 218 L CB 2.582 44.689 42.059 0.080 0.000 1.325 218 L HN 0.824 nan 8.230 nan 0.000 0.418 219 K N 1.703 122.106 120.400 0.006 0.000 2.562 219 K HA 0.411 4.731 4.320 -0.000 0.000 0.267 219 K C -2.024 174.501 176.600 -0.125 0.000 0.938 219 K CA -0.874 55.340 56.287 -0.123 0.000 0.840 219 K CB 1.710 34.104 32.500 -0.177 0.000 1.390 219 K HN 0.339 nan 8.250 nan 0.000 0.428 220 Y N 2.152 122.233 120.300 -0.366 0.000 2.326 220 Y HA 0.383 4.933 4.550 -0.000 0.000 0.331 220 Y C -1.485 174.162 175.900 -0.422 0.000 0.962 220 Y CA -0.817 57.008 58.100 -0.459 0.000 1.167 220 Y CB 1.671 39.874 38.460 -0.428 0.000 1.148 220 Y HN 0.820 nan 8.280 nan 0.000 0.463 221 D N 5.514 125.348 120.400 -0.943 0.000 2.408 221 D HA 0.651 5.291 4.640 -0.000 0.000 0.261 221 D C -1.470 174.425 176.300 -0.673 0.000 1.190 221 D CA 0.130 53.795 54.000 -0.558 0.000 0.910 221 D CB 0.598 41.260 40.800 -0.229 0.000 1.097 221 D HN 0.795 nan 8.370 nan 0.000 0.522 222 A N 2.733 125.151 122.820 -0.670 0.000 2.550 222 A HA 0.494 4.814 4.320 -0.000 0.000 0.295 222 A C -0.213 177.271 177.584 -0.166 0.000 1.001 222 A CA -0.663 51.115 52.037 -0.431 0.000 0.660 222 A CB 0.259 18.949 19.000 -0.515 0.000 1.308 222 A HN 0.446 nan 8.150 nan 0.000 0.426 223 N N 1.391 120.030 118.700 -0.103 0.000 2.758 223 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 223 N C 0.316 175.777 175.510 -0.081 0.000 1.076 223 N CA 0.734 53.763 53.050 -0.036 0.000 0.696 223 N CB -0.930 37.598 38.487 0.069 0.000 0.979 223 N HN 0.837 nan 8.380 nan 0.000 0.550 224 N N -2.405 116.178 118.700 -0.195 0.000 2.900 224 N HA -0.208 4.531 4.740 -0.000 0.000 0.240 224 N C -0.422 174.874 175.510 -0.355 0.000 0.953 224 N CA 1.703 54.517 53.050 -0.394 0.000 0.950 224 N CB -0.961 37.126 38.487 -0.665 0.000 1.102 224 N HN 0.611 nan 8.380 nan 0.000 0.593 225 I N -0.208 120.311 120.570 -0.086 0.000 2.525 225 I HA 0.389 4.559 4.170 -0.000 0.000 0.301 225 I C -0.382 175.778 176.117 0.071 0.000 0.992 225 I CA -0.892 60.450 61.300 0.070 0.000 1.162 225 I CB 1.597 39.726 38.000 0.215 0.000 1.332 225 I HN -0.023 nan 8.210 nan 0.000 0.458 226 Y N 6.221 126.514 120.300 -0.013 0.000 2.359 226 Y HA 0.549 5.099 4.550 -0.000 0.000 0.336 226 Y C -1.699 174.205 175.900 0.007 0.000 1.098 226 Y CA -0.512 57.560 58.100 -0.046 0.000 1.272 226 Y CB 0.808 39.211 38.460 -0.094 0.000 1.112 226 Y HN 0.358 nan 8.280 nan 0.000 0.481 227 L N 4.882 125.837 121.223 -0.446 0.000 2.322 227 L HA 1.047 5.387 4.340 -0.000 0.000 0.269 227 L C -0.476 176.074 176.870 -0.533 0.000 1.012 227 L CA -1.234 53.425 54.840 -0.301 0.000 0.815 227 L CB 1.948 43.943 42.059 -0.107 0.000 1.295 227 L HN 0.695 nan 8.230 nan 0.000 0.438 228 A N 1.435 124.088 122.820 -0.277 0.000 2.594 228 A HA 0.832 5.152 4.320 -0.000 0.000 0.296 228 A C -1.657 175.889 177.584 -0.063 0.000 1.056 228 A CA -0.227 51.685 52.037 -0.208 0.000 0.693 228 A CB 1.688 20.565 19.000 -0.205 0.000 1.278 228 A HN 0.829 nan 8.150 nan 0.000 0.408 229 A N 2.009 124.812 122.820 -0.028 0.000 2.442 229 A HA 0.740 5.059 4.320 -0.000 0.000 0.284 229 A C -0.852 176.749 177.584 0.027 0.000 1.058 229 A CA -0.520 51.522 52.037 0.008 0.000 0.738 229 A CB 0.822 19.835 19.000 0.022 0.000 1.242 229 A HN 0.878 nan 8.150 nan 0.000 0.421 230 N N 0.277 118.989 118.700 0.019 0.000 2.432 230 N HA 0.765 5.504 4.740 -0.000 0.000 0.292 230 N C -1.241 174.310 175.510 0.067 0.000 1.193 230 N CA -0.465 52.600 53.050 0.024 0.000 0.878 230 N CB 1.589 40.051 38.487 -0.042 0.000 1.252 230 N HN 0.665 nan 8.380 nan 0.000 0.520 231 Y N -0.764 119.499 120.300 -0.062 0.000 2.442 231 Y HA 0.669 5.219 4.550 -0.000 0.000 0.330 231 Y C -0.651 175.094 175.900 -0.260 0.000 1.100 231 Y CA -0.478 57.559 58.100 -0.105 0.000 1.034 231 Y CB 1.322 39.767 38.460 -0.025 0.000 1.285 231 Y HN 0.662 nan 8.280 nan 0.000 0.440 232 G N 3.665 111.636 108.800 -1.381 0.000 2.606 232 G HA2 0.644 4.604 3.960 -0.000 0.000 0.300 232 G HA3 0.644 4.604 3.960 -0.000 0.000 0.300 232 G C -1.829 172.248 174.900 -1.371 0.000 1.360 232 G CA -0.944 43.297 45.100 -1.431 0.000 0.783 232 G HN 0.571 nan 8.290 nan 0.000 0.484 233 E N -1.628 117.821 120.200 -1.250 0.000 2.454 233 E HA 0.706 5.056 4.350 -0.000 0.000 0.279 233 E C -1.119 175.227 176.600 -0.423 0.000 1.029 233 E CA -0.901 55.099 56.400 -0.666 0.000 0.831 233 E CB 2.635 32.107 29.700 -0.380 0.000 1.405 233 E HN 0.797 nan 8.360 nan 0.000 0.463 234 T N -1.134 113.307 114.554 -0.188 0.000 2.853 234 T HA 0.645 4.995 4.350 -0.000 0.000 0.311 234 T C -1.256 173.421 174.700 -0.038 0.000 1.307 234 T CA -1.174 60.865 62.100 -0.101 0.000 1.019 234 T CB 1.521 70.327 68.868 -0.103 0.000 1.264 234 T HN 0.226 nan 8.240 nan 0.000 0.497 235 R N 1.833 122.309 120.500 -0.040 0.000 2.561 235 R HA 0.479 4.819 4.340 -0.000 0.000 0.297 235 R C -0.004 176.242 176.300 -0.089 0.000 0.969 235 R CA -0.852 55.228 56.100 -0.033 0.000 0.879 235 R CB 1.069 31.361 30.300 -0.013 0.000 1.178 235 R HN 0.934 nan 8.270 nan 0.000 0.445 236 N N 1.094 119.762 118.700 -0.053 0.000 2.685 236 N HA -0.278 4.462 4.740 -0.000 0.000 0.251 236 N C 0.280 175.683 175.510 -0.179 0.000 1.020 236 N CA 1.255 54.260 53.050 -0.075 0.000 0.762 236 N CB -0.360 38.045 38.487 -0.136 0.000 0.958 236 N HN 0.744 nan 8.380 nan 0.000 0.539 237 A N -0.857 121.924 122.820 -0.065 0.000 1.999 237 A HA 0.110 4.430 4.320 -0.000 0.000 0.200 237 A C 0.982 178.736 177.584 0.283 0.000 1.363 237 A CA 0.418 52.431 52.037 -0.040 0.000 0.844 237 A CB 0.212 19.111 19.000 -0.169 0.000 0.954 237 A HN 0.215 nan 8.150 nan 0.000 0.481 238 T N 4.329 118.942 114.554 0.099 0.000 2.769 238 T HA 0.344 4.694 4.350 -0.000 0.000 0.293 238 T C -2.623 171.980 174.700 -0.161 0.000 0.931 238 T CA -0.572 61.463 62.100 -0.109 0.000 1.139 238 T CB 0.676 69.475 68.868 -0.115 0.000 0.881 238 T HN 0.251 nan 8.240 nan 0.000 0.532 239 P HA 0.353 nan 4.420 nan 0.000 0.281 239 P C -0.519 176.583 177.300 -0.330 0.000 1.252 239 P CA -0.415 62.333 63.100 -0.586 0.000 0.778 239 P CB 0.489 31.819 31.700 -0.616 0.000 0.895 240 I N -0.491 119.919 120.570 -0.267 0.000 2.769 240 I HA 0.650 4.820 4.170 -0.000 0.000 0.298 240 I C -1.156 174.884 176.117 -0.128 0.000 1.128 240 I CA -0.738 60.478 61.300 -0.139 0.000 1.031 240 I CB 2.735 40.690 38.000 -0.076 0.000 1.235 240 I HN 0.052 nan 8.210 nan 0.000 0.423 241 T N 3.279 117.774 114.554 -0.098 0.000 2.861 241 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 241 T C -0.528 174.120 174.700 -0.087 0.000 1.003 241 T CA -0.497 61.549 62.100 -0.091 0.000 0.977 241 T CB 1.293 70.105 68.868 -0.095 0.000 0.996 241 T HN 0.645 nan 8.240 nan 0.000 0.448 242 N N 2.107 120.766 118.700 -0.068 0.000 2.500 242 N HA 0.166 4.906 4.740 -0.000 0.000 0.236 242 N C 0.982 176.414 175.510 -0.130 0.000 1.022 242 N CA -0.380 52.624 53.050 -0.076 0.000 0.935 242 N CB 0.648 39.141 38.487 0.011 0.000 1.147 242 N HN 0.490 nan 8.380 nan 0.000 0.512 243 K N 2.066 122.298 120.400 -0.281 0.000 2.286 243 K HA -0.129 4.190 4.320 -0.000 0.000 0.203 243 K C 0.710 177.165 176.600 -0.241 0.000 1.045 243 K CA 1.286 57.389 56.287 -0.306 0.000 0.935 243 K CB 0.000 32.256 32.500 -0.406 0.000 0.737 243 K HN 0.401 nan 8.250 nan 0.000 0.460 244 F N 0.651 120.605 119.950 0.006 0.000 2.074 244 F HA -0.124 4.403 4.527 -0.000 0.000 0.290 244 F C 2.859 178.662 175.800 0.006 0.000 1.118 244 F CA 1.418 59.423 58.000 0.007 0.000 1.199 244 F CB -1.371 37.635 39.000 0.010 0.000 1.012 244 F HN 0.034 nan 8.300 nan 0.000 0.472 245 T N -2.823 111.853 114.554 0.203 0.000 3.118 245 T HA -0.002 4.348 4.350 -0.000 0.000 0.260 245 T C 0.625 175.360 174.700 0.058 0.000 1.139 245 T CA 0.712 62.878 62.100 0.111 0.000 1.085 245 T CB -1.050 67.873 68.868 0.093 0.000 0.934 245 T HN 0.406 nan 8.240 nan 0.000 0.518 246 N N 0.403 119.123 118.700 0.033 0.000 2.725 246 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 246 N C -0.793 174.716 175.510 -0.000 0.000 1.103 246 N CA 0.805 53.857 53.050 0.003 0.000 0.707 246 N CB -1.550 36.943 38.487 0.011 0.000 1.043 246 N HN 0.420 nan 8.380 nan 0.000 0.553 247 T N 0.018 114.574 114.554 0.003 0.000 2.909 247 T HA 0.603 4.952 4.350 -0.000 0.000 0.286 247 T C 0.117 174.805 174.700 -0.020 0.000 1.002 247 T CA -0.185 61.917 62.100 0.003 0.000 1.074 247 T CB 1.477 70.358 68.868 0.022 0.000 0.984 247 T HN 0.083 nan 8.240 nan 0.000 0.495 248 S N 0.189 115.876 115.700 -0.022 0.000 2.661 248 S HA 0.963 5.433 4.470 -0.000 0.000 0.285 248 S C 0.112 174.693 174.600 -0.033 0.000 1.138 248 S CA -0.470 57.696 58.200 -0.056 0.000 0.855 248 S CB 2.164 65.316 63.200 -0.080 0.000 1.136 248 S HN 1.146 nan 8.310 nan 0.000 0.484 249 G N 0.169 108.915 108.800 -0.089 0.000 2.404 249 G HA2 0.442 4.401 3.960 -0.000 0.000 0.253 249 G HA3 0.442 4.401 3.960 -0.000 0.000 0.253 249 G C -2.340 172.486 174.900 -0.123 0.000 1.253 249 G CA -0.637 44.479 45.100 0.027 0.000 0.917 249 G HN 0.439 nan 8.290 nan 0.000 0.480 250 F N 0.847 120.788 119.950 -0.015 0.000 2.593 250 F HA 0.804 5.331 4.527 -0.001 0.000 0.320 250 F C 0.787 176.567 175.800 -0.033 0.000 1.060 250 F CA -0.265 57.714 58.000 -0.034 0.000 0.940 250 F CB 2.146 41.132 39.000 -0.024 0.000 1.268 250 F HN 0.733 nan 8.300 nan 0.000 0.475 251 A N 1.519 124.411 122.820 0.121 0.000 2.401 251 A HA 0.273 4.592 4.320 -0.000 0.000 0.259 251 A C 0.943 178.563 177.584 0.060 0.000 1.103 251 A CA -0.440 51.632 52.037 0.059 0.000 0.789 251 A CB 0.115 19.127 19.000 0.019 0.000 1.035 251 A HN 0.823 nan 8.150 nan 0.000 0.491 252 N N 0.473 119.200 118.700 0.045 0.000 2.120 252 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 252 N C 0.263 175.787 175.510 0.022 0.000 1.024 252 N CA 1.267 54.337 53.050 0.032 0.000 0.852 252 N CB 0.009 38.515 38.487 0.031 0.000 1.003 252 N HN 0.584 nan 8.380 nan 0.000 0.424 253 K N 0.531 120.943 120.400 0.021 0.000 2.550 253 K HA 0.205 4.524 4.320 -0.000 0.000 0.252 253 K C -1.340 175.261 176.600 0.002 0.000 0.943 253 K CA -0.226 56.070 56.287 0.015 0.000 0.806 253 K CB 1.540 34.059 32.500 0.031 0.000 1.289 253 K HN 0.147 nan 8.250 nan 0.000 0.435 254 T N 0.265 114.804 114.554 -0.025 0.000 2.906 254 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 254 T C -0.906 173.740 174.700 -0.090 0.000 1.075 254 T CA -0.702 61.370 62.100 -0.046 0.000 1.005 254 T CB 1.818 70.650 68.868 -0.059 0.000 1.136 254 T HN 0.427 nan 8.240 nan 0.000 0.498 255 Q N 1.757 121.505 119.800 -0.087 0.000 2.309 255 Q HA 0.384 4.724 4.340 -0.000 0.000 0.270 255 Q C -1.435 174.460 176.000 -0.175 0.000 1.023 255 Q CA -0.826 54.898 55.803 -0.133 0.000 0.758 255 Q CB 1.862 30.630 28.738 0.049 0.000 1.247 255 Q HN 0.691 nan 8.270 nan 0.000 0.455 256 D N 2.320 122.501 120.400 -0.365 0.000 2.362 256 D HA 0.456 5.096 4.640 -0.000 0.000 0.247 256 D C -0.618 175.506 176.300 -0.294 0.000 1.050 256 D CA -0.453 53.373 54.000 -0.290 0.000 0.839 256 D CB 2.618 43.258 40.800 -0.267 0.000 1.283 256 D HN 0.135 nan 8.370 nan 0.000 0.477 257 V N 1.751 121.568 119.914 -0.161 0.000 2.656 257 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 257 V C -0.588 175.399 176.094 -0.177 0.000 1.051 257 V CA -0.854 61.403 62.300 -0.072 0.000 0.893 257 V CB 2.320 34.157 31.823 0.023 0.000 0.999 257 V HN 0.379 nan 8.190 nan 0.000 0.426 258 L N 5.479 126.630 121.223 -0.119 0.000 2.436 258 L HA 0.680 5.019 4.340 -0.000 0.000 0.268 258 L C -0.808 176.025 176.870 -0.062 0.000 0.974 258 L CA -0.253 54.499 54.840 -0.146 0.000 0.826 258 L CB 1.865 43.848 42.059 -0.126 0.000 1.291 258 L HN 0.585 nan 8.230 nan 0.000 0.406 259 L N 3.524 124.717 121.223 -0.051 0.000 2.408 259 L HA 0.838 5.178 4.340 -0.000 0.000 0.268 259 L C -0.776 176.110 176.870 0.027 0.000 0.986 259 L CA -0.803 54.045 54.840 0.014 0.000 0.820 259 L CB 2.735 44.834 42.059 0.067 0.000 1.303 259 L HN 0.191 nan 8.230 nan 0.000 0.411 260 V N 1.667 121.607 119.914 0.045 0.000 2.711 260 V HA 0.804 4.924 4.120 -0.000 0.000 0.304 260 V C -0.741 175.407 176.094 0.091 0.000 1.097 260 V CA -0.452 61.903 62.300 0.091 0.000 0.906 260 V CB 1.983 33.902 31.823 0.161 0.000 1.015 260 V HN 0.842 nan 8.190 nan 0.000 0.427 261 A N 4.683 127.569 122.820 0.111 0.000 2.374 261 A HA 0.931 5.250 4.320 -0.000 0.000 0.305 261 A C -0.888 176.782 177.584 0.143 0.000 1.053 261 A CA -0.526 51.573 52.037 0.103 0.000 0.726 261 A CB 1.774 20.818 19.000 0.073 0.000 1.229 261 A HN 0.768 nan 8.150 nan 0.000 0.431 262 Q N 0.079 119.982 119.800 0.171 0.000 2.416 262 Q HA 0.553 4.892 4.340 -0.000 0.000 0.281 262 Q C -2.118 173.972 176.000 0.150 0.000 1.067 262 Q CA -0.661 55.234 55.803 0.155 0.000 0.809 262 Q CB 3.031 31.852 28.738 0.139 0.000 1.418 262 Q HN 0.746 nan 8.270 nan 0.000 0.411 263 Y N 0.932 121.198 120.300 -0.056 0.000 2.396 263 Y HA 0.309 4.858 4.550 -0.001 0.000 0.332 263 Y C -1.461 174.272 175.900 -0.279 0.000 1.034 263 Y CA -0.613 57.372 58.100 -0.192 0.000 1.057 263 Y CB 2.033 40.322 38.460 -0.284 0.000 1.220 263 Y HN 0.561 nan 8.280 nan 0.000 0.440 264 Q N 5.328 124.566 119.800 -0.937 0.000 2.360 264 Q HA 0.416 4.755 4.340 -0.000 0.000 0.254 264 Q C -1.786 173.688 176.000 -0.876 0.000 0.975 264 Q CA -0.201 55.197 55.803 -0.675 0.000 0.912 264 Q CB 0.303 28.770 28.738 -0.453 0.000 1.212 264 Q HN 0.567 nan 8.270 nan 0.000 0.452 265 F N 2.000 121.666 119.950 -0.474 0.000 2.418 265 F HA 0.114 4.641 4.527 -0.000 0.000 0.341 265 F C 1.286 176.810 175.800 -0.460 0.000 1.120 265 F CA -0.088 57.632 58.000 -0.466 0.000 1.232 265 F CB 0.871 39.356 39.000 -0.858 0.000 1.175 265 F HN 0.627 nan 8.300 nan 0.000 0.569 266 D N 1.546 121.926 120.400 -0.034 0.000 2.182 266 D HA -0.209 4.431 4.640 -0.000 0.000 0.201 266 D C 2.026 178.355 176.300 0.047 0.000 0.986 266 D CA 1.525 55.528 54.000 0.005 0.000 0.847 266 D CB -0.292 40.573 40.800 0.108 0.000 0.942 266 D HN 0.515 nan 8.370 nan 0.000 0.467 267 F N -1.341 118.661 119.950 0.086 0.000 2.325 267 F HA 0.254 4.781 4.527 -0.001 0.000 0.299 267 F C 1.667 177.390 175.800 -0.128 0.000 1.090 267 F CA 0.832 58.853 58.000 0.034 0.000 1.392 267 F CB -0.364 38.689 39.000 0.088 0.000 1.053 267 F HN -0.015 nan 8.300 nan 0.000 0.521 268 G N 0.284 108.851 108.800 -0.389 0.000 2.507 268 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.205 268 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.205 268 G C -0.796 173.705 174.900 -0.666 0.000 0.996 268 G CA -0.231 44.515 45.100 -0.590 0.000 0.776 268 G HN 0.337 nan 8.290 nan 0.000 0.532 269 L N 1.930 122.831 121.223 -0.537 0.000 2.257 269 L HA 0.772 5.111 4.340 -0.000 0.000 0.290 269 L C 0.492 177.370 176.870 0.014 0.000 1.044 269 L CA -0.872 53.859 54.840 -0.182 0.000 0.810 269 L CB 0.935 42.965 42.059 -0.048 0.000 1.193 269 L HN 0.207 nan 8.230 nan 0.000 0.425 270 R N 7.539 128.067 120.500 0.047 0.000 2.335 270 R HA 0.494 4.834 4.340 -0.000 0.000 0.302 270 R C -2.748 173.621 176.300 0.115 0.000 1.147 270 R CA -1.601 54.541 56.100 0.070 0.000 1.111 270 R CB 0.970 31.325 30.300 0.091 0.000 1.122 270 R HN 0.406 nan 8.270 nan 0.000 0.557 271 P HA 0.088 nan 4.420 nan 0.000 0.279 271 P C -1.023 176.365 177.300 0.147 0.000 1.239 271 P CA -0.184 63.026 63.100 0.183 0.000 0.789 271 P CB 1.829 33.680 31.700 0.251 0.000 0.933 272 S N 3.084 118.862 115.700 0.130 0.000 2.536 272 S HA 0.686 5.156 4.470 -0.000 0.000 0.287 272 S C -1.009 173.668 174.600 0.127 0.000 1.101 272 S CA -0.723 57.548 58.200 0.119 0.000 0.950 272 S CB 0.887 64.142 63.200 0.092 0.000 1.056 272 S HN 0.210 nan 8.310 nan 0.000 0.481 273 I N 2.434 123.081 120.570 0.128 0.000 2.533 273 I HA 0.776 4.946 4.170 -0.000 0.000 0.290 273 I C -0.092 176.107 176.117 0.136 0.000 1.056 273 I CA -0.478 60.907 61.300 0.141 0.000 1.057 273 I CB 1.260 39.340 38.000 0.133 0.000 1.240 273 I HN 1.026 nan 8.210 nan 0.000 0.423 274 A N 5.789 128.701 122.820 0.153 0.000 2.572 274 A HA 0.781 5.101 4.320 -0.000 0.000 0.295 274 A C -2.241 175.390 177.584 0.078 0.000 1.072 274 A CA -0.493 51.607 52.037 0.104 0.000 0.691 274 A CB 2.265 21.315 19.000 0.084 0.000 1.291 274 A HN 0.575 nan 8.150 nan 0.000 0.404 275 Y N 0.406 120.574 120.300 -0.221 0.000 2.457 275 Y HA 0.719 5.269 4.550 -0.001 0.000 0.343 275 Y C -0.726 174.881 175.900 -0.489 0.000 0.994 275 Y CA -0.414 57.393 58.100 -0.489 0.000 1.031 275 Y CB 2.353 40.475 38.460 -0.563 0.000 1.246 275 Y HN 0.658 nan 8.280 nan 0.000 0.449 276 T N 6.836 120.543 114.554 -1.412 0.000 2.928 276 T HA 0.417 4.766 4.350 -0.000 0.000 0.296 276 T C -1.607 172.387 174.700 -1.176 0.000 1.000 276 T CA -0.910 60.507 62.100 -1.139 0.000 0.989 276 T CB 1.194 69.484 68.868 -0.964 0.000 1.005 276 T HN 0.571 nan 8.240 nan 0.000 0.442 277 K N 1.787 121.705 120.400 -0.804 0.000 2.482 277 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 277 K C -1.447 175.001 176.600 -0.255 0.000 0.936 277 K CA -0.568 55.423 56.287 -0.493 0.000 0.791 277 K CB 1.751 34.014 32.500 -0.394 0.000 1.213 277 K HN 0.574 nan 8.250 nan 0.000 0.428 278 S N 3.872 119.481 115.700 -0.153 0.000 2.672 278 S HA 0.462 4.932 4.470 -0.000 0.000 0.291 278 S C -1.853 172.724 174.600 -0.038 0.000 1.145 278 S CA -0.850 57.299 58.200 -0.086 0.000 1.013 278 S CB 0.587 63.759 63.200 -0.047 0.000 1.017 278 S HN 0.635 nan 8.310 nan 0.000 0.487 279 K N 2.966 123.351 120.400 -0.026 0.000 2.471 279 K HA 0.829 5.148 4.320 -0.000 0.000 0.252 279 K C -0.369 176.233 176.600 0.003 0.000 0.938 279 K CA -0.905 55.383 56.287 0.000 0.000 0.796 279 K CB 1.755 34.264 32.500 0.015 0.000 1.161 279 K HN 0.503 nan 8.250 nan 0.000 0.425 280 A N 3.370 126.197 122.820 0.011 0.000 2.332 280 A HA 0.434 4.754 4.320 -0.000 0.000 0.258 280 A C -0.709 176.888 177.584 0.022 0.000 1.087 280 A CA -0.449 51.596 52.037 0.013 0.000 0.802 280 A CB 0.391 19.399 19.000 0.014 0.000 1.042 280 A HN 0.804 nan 8.150 nan 0.000 0.489 281 K N 0.357 120.772 120.400 0.024 0.000 2.464 281 K HA 0.418 4.738 4.320 -0.000 0.000 0.253 281 K C -1.286 175.333 176.600 0.031 0.000 0.933 281 K CA -0.749 55.557 56.287 0.031 0.000 0.801 281 K CB 1.749 34.270 32.500 0.035 0.000 1.271 281 K HN 0.662 nan 8.250 nan 0.000 0.430 282 D N -0.289 120.130 120.400 0.033 0.000 3.059 282 D HA -0.143 4.497 4.640 -0.000 0.000 0.220 282 D C -0.145 176.175 176.300 0.033 0.000 1.169 282 D CA 0.673 54.692 54.000 0.032 0.000 0.902 282 D CB -1.760 39.059 40.800 0.031 0.000 1.116 282 D HN 0.203 nan 8.370 nan 0.000 0.417 283 V N 2.334 122.269 119.914 0.034 0.000 2.539 283 V HA -0.141 3.979 4.120 -0.000 0.000 0.294 283 V C 1.286 177.402 176.094 0.038 0.000 0.994 283 V CA 0.356 62.678 62.300 0.036 0.000 1.169 283 V CB 0.136 31.980 31.823 0.035 0.000 0.898 283 V HN 0.108 nan 8.190 nan 0.000 0.471 284 E N 5.364 125.587 120.200 0.038 0.000 2.734 284 E HA 0.095 4.445 4.350 -0.000 0.000 0.235 284 E C 1.218 177.841 176.600 0.039 0.000 1.107 284 E CA 0.805 57.228 56.400 0.037 0.000 0.951 284 E CB -0.478 29.245 29.700 0.037 0.000 0.955 284 E HN 1.030 nan 8.360 nan 0.000 0.515 285 G N 2.852 111.675 108.800 0.038 0.000 2.424 285 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.207 285 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.207 285 G C 0.784 175.710 174.900 0.044 0.000 1.061 285 G CA 0.037 45.161 45.100 0.040 0.000 0.657 285 G HN 0.425 nan 8.290 nan 0.000 0.508 286 I N 1.756 122.355 120.570 0.049 0.000 2.628 286 I HA 0.518 4.687 4.170 -0.000 0.000 0.255 286 I C 2.125 178.269 176.117 0.045 0.000 1.119 286 I CA 2.312 63.644 61.300 0.054 0.000 1.448 286 I CB -0.241 37.798 38.000 0.066 0.000 1.133 286 I HN 1.473 nan 8.210 nan 0.000 0.438 287 G N 0.140 108.964 108.800 0.041 0.000 2.709 287 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.228 287 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.228 287 G C -1.005 173.918 174.900 0.038 0.000 1.215 287 G CA -0.272 44.850 45.100 0.037 0.000 1.003 287 G HN 0.216 nan 8.290 nan 0.000 0.584 288 D N 0.769 121.192 120.400 0.038 0.000 2.210 288 D HA 0.582 5.221 4.640 -0.000 0.000 0.249 288 D C 0.151 176.476 176.300 0.041 0.000 1.078 288 D CA 0.266 54.289 54.000 0.038 0.000 0.875 288 D CB 1.859 42.682 40.800 0.038 0.000 1.175 288 D HN 0.794 nan 8.370 nan 0.000 0.440 289 V N 0.954 120.892 119.914 0.039 0.000 2.851 289 V HA 0.253 4.372 4.120 -0.000 0.000 0.307 289 V C -0.788 175.327 176.094 0.036 0.000 1.129 289 V CA -1.153 61.172 62.300 0.042 0.000 0.932 289 V CB 2.206 34.054 31.823 0.042 0.000 1.024 289 V HN 0.309 nan 8.190 nan 0.000 0.426 290 D N 2.612 123.037 120.400 0.040 0.000 2.390 290 D HA 0.418 5.058 4.640 -0.000 0.000 0.249 290 D C 0.888 177.210 176.300 0.037 0.000 1.144 290 D CA 0.018 54.039 54.000 0.035 0.000 0.880 290 D CB 1.730 42.556 40.800 0.044 0.000 1.182 290 D HN 0.449 nan 8.370 nan 0.000 0.451 291 L N 1.209 122.451 121.223 0.032 0.000 2.200 291 L HA 0.168 4.508 4.340 -0.000 0.000 0.200 291 L C 0.359 177.273 176.870 0.074 0.000 1.072 291 L CA 0.493 55.361 54.840 0.047 0.000 0.787 291 L CB 0.165 42.253 42.059 0.049 0.000 0.957 291 L HN 0.143 nan 8.230 nan 0.000 0.459 292 V N 0.054 120.003 119.914 0.058 0.000 2.841 292 V HA 0.479 4.599 4.120 -0.000 0.000 0.310 292 V C -1.139 174.946 176.094 -0.016 0.000 1.090 292 V CA -0.698 61.654 62.300 0.087 0.000 0.930 292 V CB 2.017 33.893 31.823 0.088 0.000 1.014 292 V HN 0.212 nan 8.190 nan 0.000 0.425 293 N N 3.340 122.054 118.700 0.022 0.000 2.752 293 N HA 0.451 5.190 4.740 -0.000 0.000 0.268 293 N C -1.704 173.823 175.510 0.028 0.000 1.190 293 N CA -0.374 52.627 53.050 -0.082 0.000 0.897 293 N CB 1.655 40.158 38.487 0.027 0.000 1.515 293 N HN 0.764 nan 8.380 nan 0.000 0.567 294 Y N 0.988 121.179 120.300 -0.181 0.000 2.662 294 Y HA 0.658 5.208 4.550 -0.000 0.000 0.334 294 Y C -1.959 173.892 175.900 -0.081 0.000 1.185 294 Y CA -1.248 56.803 58.100 -0.083 0.000 1.074 294 Y CB 0.315 38.636 38.460 -0.232 0.000 1.330 294 Y HN 0.060 nan 8.280 nan 0.000 0.458 295 F N 1.522 121.610 119.950 0.230 0.000 2.457 295 F HA 0.678 5.205 4.527 -0.001 0.000 0.330 295 F C -0.104 175.831 175.800 0.226 0.000 1.069 295 F CA -0.668 57.449 58.000 0.194 0.000 1.009 295 F CB 1.950 41.002 39.000 0.087 0.000 1.276 295 F HN 0.665 nan 8.300 nan 0.000 0.492 296 E N 0.950 121.371 120.200 0.368 0.000 2.317 296 E HA 0.539 4.888 4.350 -0.000 0.000 0.270 296 E C -2.272 174.430 176.600 0.171 0.000 0.899 296 E CA -0.467 56.065 56.400 0.220 0.000 0.814 296 E CB 1.459 31.323 29.700 0.273 0.000 1.296 296 E HN 0.375 nan 8.360 nan 0.000 0.404 297 V N 3.098 123.089 119.914 0.128 0.000 2.483 297 V HA 0.935 5.055 4.120 -0.000 0.000 0.295 297 V C 0.567 176.771 176.094 0.184 0.000 1.035 297 V CA 0.069 62.458 62.300 0.149 0.000 0.896 297 V CB 1.368 33.274 31.823 0.138 0.000 0.986 297 V HN 0.779 nan 8.190 nan 0.000 0.447 298 G N 2.306 111.204 108.800 0.165 0.000 2.576 298 G HA2 0.803 4.763 3.960 -0.000 0.000 0.290 298 G HA3 0.803 4.763 3.960 -0.000 0.000 0.290 298 G C -1.598 173.393 174.900 0.152 0.000 1.442 298 G CA -0.097 45.106 45.100 0.171 0.000 0.792 298 G HN 1.163 nan 8.290 nan 0.000 0.491 299 A N -0.057 122.860 122.820 0.161 0.000 2.459 299 A HA 0.858 5.178 4.320 -0.000 0.000 0.296 299 A C -0.411 177.256 177.584 0.138 0.000 1.039 299 A CA -0.447 51.676 52.037 0.143 0.000 0.698 299 A CB 1.844 20.936 19.000 0.154 0.000 1.261 299 A HN 0.872 nan 8.150 nan 0.000 0.405 300 T N 1.463 116.049 114.554 0.054 0.000 2.888 300 T HA 0.590 4.939 4.350 -0.000 0.000 0.284 300 T C -1.494 173.114 174.700 -0.153 0.000 1.017 300 T CA 0.013 62.072 62.100 -0.068 0.000 1.022 300 T CB 0.882 69.584 68.868 -0.278 0.000 1.013 300 T HN 0.544 nan 8.240 nan 0.000 0.465 301 Y N 2.419 122.521 120.300 -0.331 0.000 2.338 301 Y HA 0.504 5.054 4.550 -0.000 0.000 0.333 301 Y C -1.766 173.817 175.900 -0.530 0.000 0.968 301 Y CA -1.402 56.484 58.100 -0.355 0.000 1.123 301 Y CB 0.840 39.114 38.460 -0.309 0.000 1.165 301 Y HN 0.609 nan 8.280 nan 0.000 0.452 302 Y N 7.214 127.146 120.300 -0.614 0.000 2.404 302 Y HA 0.241 4.791 4.550 -0.000 0.000 0.344 302 Y C 0.323 176.040 175.900 -0.304 0.000 0.970 302 Y CA -0.488 57.438 58.100 -0.290 0.000 1.180 302 Y CB 0.339 38.668 38.460 -0.218 0.000 1.138 302 Y HN 0.687 nan 8.280 nan 0.000 0.510 303 F N 1.197 121.330 119.950 0.305 0.000 2.113 303 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 303 F C 0.797 176.723 175.800 0.210 0.000 1.103 303 F CA 1.101 59.306 58.000 0.342 0.000 1.248 303 F CB -0.094 39.082 39.000 0.294 0.000 0.999 303 F HN 0.551 nan 8.300 nan 0.000 0.475 304 N N -1.396 117.518 118.700 0.358 0.000 3.449 304 N HA 0.098 4.837 4.740 -0.000 0.000 0.312 304 N C -0.124 175.488 175.510 0.170 0.000 1.557 304 N CA -0.606 52.570 53.050 0.209 0.000 0.864 304 N CB 0.201 38.801 38.487 0.187 0.000 1.799 304 N HN -0.034 nan 8.380 nan 0.000 0.554 305 K N -0.962 119.490 120.400 0.087 0.000 2.442 305 K HA 0.122 4.441 4.320 -0.000 0.000 0.198 305 K C 0.007 176.639 176.600 0.053 0.000 1.042 305 K CA 1.426 57.735 56.287 0.036 0.000 0.958 305 K CB -0.417 32.078 32.500 -0.008 0.000 0.766 305 K HN 0.450 nan 8.250 nan 0.000 0.474 306 N N -0.680 118.069 118.700 0.083 0.000 2.294 306 N HA 0.115 4.855 4.740 -0.000 0.000 0.186 306 N C -0.451 175.077 175.510 0.030 0.000 1.107 306 N CA -0.050 52.996 53.050 -0.007 0.000 0.884 306 N CB 0.485 38.987 38.487 0.026 0.000 1.030 306 N HN 0.057 nan 8.380 nan 0.000 0.482 307 M N 0.546 120.274 119.600 0.214 0.000 2.530 307 M HA 0.523 5.003 4.480 -0.000 0.000 0.307 307 M C -1.467 175.116 176.300 0.471 0.000 1.161 307 M CA -0.723 54.759 55.300 0.302 0.000 0.903 307 M CB 1.945 34.706 32.600 0.268 0.000 1.711 307 M HN 0.056 nan 8.290 nan 0.000 0.451 308 S N 1.192 117.166 115.700 0.458 0.000 2.595 308 S HA 0.954 5.424 4.470 -0.000 0.000 0.270 308 S C -1.186 173.664 174.600 0.416 0.000 1.145 308 S CA -0.263 58.209 58.200 0.454 0.000 0.825 308 S CB 1.454 64.741 63.200 0.145 0.000 1.107 308 S HN 1.034 nan 8.310 nan 0.000 0.461 309 T N -0.585 114.192 114.554 0.373 0.000 2.883 309 T HA 0.852 5.202 4.350 -0.000 0.000 0.301 309 T C -1.289 173.564 174.700 0.255 0.000 1.158 309 T CA -0.738 61.528 62.100 0.277 0.000 1.007 309 T CB 1.317 70.367 68.868 0.304 0.000 1.186 309 T HN 2.000 nan 8.240 nan 0.000 0.499 310 Y N -1.575 118.781 120.300 0.093 0.000 2.620 310 Y HA 0.681 5.231 4.550 -0.000 0.000 0.331 310 Y C -2.241 173.719 175.900 0.099 0.000 1.173 310 Y CA -1.606 56.536 58.100 0.069 0.000 1.076 310 Y CB 0.718 39.198 38.460 0.034 0.000 1.336 310 Y HN 0.578 nan 8.280 nan 0.000 0.459 311 V N 3.143 123.223 119.914 0.278 0.000 2.407 311 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 311 V C -1.062 175.198 176.094 0.277 0.000 1.018 311 V CA -0.551 61.874 62.300 0.207 0.000 0.842 311 V CB 1.251 33.139 31.823 0.109 0.000 0.996 311 V HN 0.780 nan 8.190 nan 0.000 0.426 312 D N 2.611 123.197 120.400 0.310 0.000 2.181 312 D HA 0.462 5.102 4.640 -0.000 0.000 0.248 312 D C -1.187 175.260 176.300 0.246 0.000 1.020 312 D CA -0.122 54.031 54.000 0.254 0.000 0.891 312 D CB 2.173 43.111 40.800 0.230 0.000 1.187 312 D HN 0.466 nan 8.370 nan 0.000 0.443 313 Y N 2.516 122.845 120.300 0.049 0.000 2.327 313 Y HA 0.318 4.867 4.550 -0.000 0.000 0.325 313 Y C -1.263 174.622 175.900 -0.025 0.000 0.999 313 Y CA -1.280 56.830 58.100 0.017 0.000 1.195 313 Y CB 0.560 39.041 38.460 0.035 0.000 1.132 313 Y HN 0.219 nan 8.280 nan 0.000 0.455 314 I N 8.205 128.838 120.570 0.105 0.000 2.301 314 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 314 I C 0.072 175.998 176.117 -0.318 0.000 1.046 314 I CA -0.245 60.891 61.300 -0.272 0.000 1.282 314 I CB 0.729 38.405 38.000 -0.541 0.000 1.409 314 I HN 0.569 nan 8.210 nan 0.000 0.484 315 I N 6.262 126.650 120.570 -0.303 0.000 2.268 315 I HA 0.099 4.268 4.170 -0.000 0.000 0.290 315 I C 0.606 176.744 176.117 0.035 0.000 1.125 315 I CA -0.390 60.767 61.300 -0.238 0.000 1.236 315 I CB -0.032 37.798 38.000 -0.284 0.000 1.469 315 I HN 0.462 nan 8.210 nan 0.000 0.512 316 N N 4.515 123.223 118.700 0.014 0.000 2.447 316 N HA -0.011 4.729 4.740 -0.000 0.000 0.263 316 N C 0.817 176.416 175.510 0.148 0.000 1.226 316 N CA 0.415 53.526 53.050 0.101 0.000 0.906 316 N CB 0.965 39.508 38.487 0.095 0.000 1.060 316 N HN 0.394 nan 8.380 nan 0.000 0.468 317 Q N 2.532 122.450 119.800 0.197 0.000 2.396 317 Q HA 0.180 4.520 4.340 -0.000 0.000 0.209 317 Q C 0.190 176.274 176.000 0.141 0.000 0.906 317 Q CA -0.046 55.872 55.803 0.191 0.000 0.927 317 Q CB 0.428 29.321 28.738 0.258 0.000 1.069 317 Q HN 0.599 nan 8.270 nan 0.000 0.523 318 I N 4.075 124.726 120.570 0.134 0.000 2.826 318 I HA -0.127 4.042 4.170 -0.000 0.000 0.295 318 I C 0.932 177.109 176.117 0.100 0.000 1.213 318 I CA 0.557 61.925 61.300 0.112 0.000 1.436 318 I CB -0.209 37.862 38.000 0.119 0.000 1.348 318 I HN 0.229 nan 8.210 nan 0.000 0.570 319 D N 4.161 124.614 120.400 0.088 0.000 2.388 319 D HA 0.103 4.743 4.640 -0.000 0.000 0.254 319 D C 0.777 177.127 176.300 0.082 0.000 1.111 319 D CA -0.371 53.678 54.000 0.081 0.000 0.993 319 D CB 1.228 42.072 40.800 0.073 0.000 1.118 319 D HN 0.507 nan 8.370 nan 0.000 0.502 320 S N -0.185 115.563 115.700 0.079 0.000 2.507 320 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 320 S C 0.395 175.056 174.600 0.101 0.000 0.988 320 S CA 0.483 58.734 58.200 0.085 0.000 0.944 320 S CB -0.123 63.122 63.200 0.075 0.000 0.762 320 S HN 0.468 nan 8.310 nan 0.000 0.526 321 D N 2.128 122.584 120.400 0.094 0.000 2.615 321 D HA 0.136 4.776 4.640 -0.000 0.000 0.236 321 D C -0.289 176.082 176.300 0.118 0.000 1.233 321 D CA -0.146 53.916 54.000 0.104 0.000 0.829 321 D CB -0.417 40.427 40.800 0.074 0.000 1.024 321 D HN 0.380 nan 8.370 nan 0.000 0.490 322 N N 2.138 120.911 118.700 0.121 0.000 2.406 322 N HA -0.063 4.676 4.740 -0.000 0.000 0.265 322 N C 1.204 176.807 175.510 0.155 0.000 1.203 322 N CA -0.108 53.007 53.050 0.108 0.000 0.945 322 N CB 0.794 39.328 38.487 0.078 0.000 1.165 322 N HN -0.190 nan 8.380 nan 0.000 0.485 323 K N 3.711 124.211 120.400 0.166 0.000 2.107 323 K HA -0.182 4.137 4.320 -0.000 0.000 0.211 323 K C 1.664 178.407 176.600 0.238 0.000 1.049 323 K CA 1.231 57.666 56.287 0.245 0.000 0.927 323 K CB -0.355 32.239 32.500 0.155 0.000 0.714 323 K HN 0.613 nan 8.250 nan 0.000 0.452 324 L N -0.638 120.621 121.223 0.061 0.000 2.201 324 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 324 L C 1.425 178.098 176.870 -0.328 0.000 1.105 324 L CA 1.134 55.931 54.840 -0.072 0.000 0.775 324 L CB -0.454 41.577 42.059 -0.046 0.000 0.913 324 L HN 0.535 nan 8.230 nan 0.000 0.440 325 G N -0.566 108.067 108.800 -0.278 0.000 2.148 325 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.203 325 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.203 325 G C 0.178 174.965 174.900 -0.188 0.000 0.993 325 G CA -0.090 44.752 45.100 -0.430 0.000 0.661 325 G HN 0.052 nan 8.290 nan 0.000 0.518 326 V N 1.083 120.943 119.914 -0.091 0.000 2.788 326 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 326 V C 1.751 177.847 176.094 0.004 0.000 1.069 326 V CA 0.586 62.866 62.300 -0.032 0.000 1.173 326 V CB 0.926 32.757 31.823 0.012 0.000 0.925 326 V HN 0.867 nan 8.190 nan 0.000 0.492 327 G N 2.994 111.802 108.800 0.014 0.000 2.491 327 G HA2 0.307 4.267 3.960 -0.000 0.000 0.238 327 G HA3 0.307 4.267 3.960 -0.000 0.000 0.238 327 G C 0.797 175.748 174.900 0.085 0.000 1.277 327 G CA 0.241 45.367 45.100 0.042 0.000 0.851 327 G HN 1.051 nan 8.290 nan 0.000 0.573 328 S N 0.034 115.785 115.700 0.086 0.000 2.578 328 S HA 0.164 4.633 4.470 -0.000 0.000 0.228 328 S C 0.224 174.886 174.600 0.104 0.000 1.022 328 S CA -0.379 57.880 58.200 0.099 0.000 0.967 328 S CB 0.462 63.715 63.200 0.087 0.000 0.914 328 S HN 0.506 nan 8.310 nan 0.000 0.515 329 D N 2.793 123.255 120.400 0.104 0.000 2.344 329 D HA 0.335 4.974 4.640 -0.000 0.000 0.244 329 D C -0.450 175.929 176.300 0.131 0.000 1.134 329 D CA 0.093 54.158 54.000 0.108 0.000 0.930 329 D CB 0.658 41.517 40.800 0.097 0.000 1.175 329 D HN 0.154 nan 8.370 nan 0.000 0.437 330 D N -0.367 120.116 120.400 0.138 0.000 2.411 330 D HA 0.462 5.101 4.640 -0.000 0.000 0.251 330 D C -0.205 176.203 176.300 0.180 0.000 1.201 330 D CA 0.173 54.275 54.000 0.169 0.000 0.996 330 D CB 0.838 41.799 40.800 0.269 0.000 1.101 330 D HN 0.105 nan 8.370 nan 0.000 0.504 331 T N -0.529 114.145 114.554 0.199 0.000 2.982 331 T HA 0.441 4.790 4.350 -0.000 0.000 0.321 331 T C -1.063 173.729 174.700 0.154 0.000 1.229 331 T CA -0.607 61.571 62.100 0.131 0.000 1.044 331 T CB 1.523 70.413 68.868 0.038 0.000 1.184 331 T HN 0.024 nan 8.240 nan 0.000 0.477 332 V N 1.921 121.912 119.914 0.128 0.000 2.487 332 V HA 0.833 4.953 4.120 -0.000 0.000 0.298 332 V C -0.277 175.933 176.094 0.193 0.000 1.028 332 V CA -0.808 61.563 62.300 0.119 0.000 0.860 332 V CB 1.635 33.450 31.823 -0.014 0.000 0.991 332 V HN 1.127 nan 8.190 nan 0.000 0.427 333 A N 4.985 127.892 122.820 0.146 0.000 2.273 333 A HA 0.842 5.161 4.320 -0.000 0.000 0.315 333 A C -0.810 176.900 177.584 0.210 0.000 1.256 333 A CA -0.479 51.685 52.037 0.211 0.000 0.851 333 A CB 1.201 20.299 19.000 0.163 0.000 1.172 333 A HN 0.667 nan 8.150 nan 0.000 0.508 334 V N 1.872 121.914 119.914 0.213 0.000 2.459 334 V HA 0.859 4.979 4.120 -0.000 0.000 0.295 334 V C 0.614 176.623 176.094 -0.142 0.000 1.029 334 V CA 0.045 62.370 62.300 0.042 0.000 0.874 334 V CB 1.632 33.582 31.823 0.211 0.000 0.985 334 V HN 1.231 nan 8.190 nan 0.000 0.438 335 G N 3.421 111.910 108.800 -0.518 0.000 2.733 335 G HA2 0.715 4.675 3.960 -0.000 0.000 0.297 335 G HA3 0.715 4.675 3.960 -0.000 0.000 0.297 335 G C -1.762 172.924 174.900 -0.356 0.000 1.422 335 G CA -0.561 44.247 45.100 -0.487 0.000 0.942 335 G HN 0.822 nan 8.290 nan 0.000 0.510 336 I N 1.196 121.699 120.570 -0.111 0.000 2.465 336 I HA 0.752 4.922 4.170 -0.000 0.000 0.291 336 I C -1.284 174.875 176.117 0.069 0.000 1.014 336 I CA -0.983 60.324 61.300 0.013 0.000 1.093 336 I CB 1.908 39.917 38.000 0.016 0.000 1.267 336 I HN 0.262 nan 8.210 nan 0.000 0.431 337 V N 7.728 127.734 119.914 0.153 0.000 2.540 337 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 337 V C -1.060 175.152 176.094 0.198 0.000 1.035 337 V CA -0.602 61.799 62.300 0.169 0.000 0.873 337 V CB 1.607 33.558 31.823 0.214 0.000 0.992 337 V HN 0.676 nan 8.190 nan 0.000 0.428 338 Y N 4.453 124.814 120.300 0.102 0.000 2.509 338 Y HA 0.791 5.340 4.550 -0.000 0.000 0.341 338 Y C -0.296 175.708 175.900 0.173 0.000 1.038 338 Y CA -0.653 57.519 58.100 0.120 0.000 1.089 338 Y CB 2.034 40.540 38.460 0.077 0.000 1.241 338 Y HN 0.771 nan 8.280 nan 0.000 0.468 339 Q N 4.650 123.851 119.800 -0.999 0.000 2.545 339 Q HA 0.485 4.824 4.340 -0.000 0.000 0.273 339 Q C -2.040 173.748 176.000 -0.353 0.000 0.975 339 Q CA -0.929 54.622 55.803 -0.419 0.000 0.876 339 Q CB 2.024 30.688 28.738 -0.124 0.000 1.472 339 Q HN 0.582 nan 8.270 nan 0.000 0.389 340 F N 0.000 119.819 119.950 -0.218 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 340 F CB 0.000 39.063 39.000 0.105 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574