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 3k19_1_A 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 0.000 177.724 177.584 0.233 0.000 1.274 1 A CA 0.000 52.191 52.037 0.257 0.000 0.836 1 A CB 0.000 19.205 19.000 0.342 0.000 0.831 2 E N 3.059 123.357 120.200 0.164 0.000 2.292 2 E HA 0.259 4.768 4.350 0.266 0.000 0.265 2 E C 0.725 177.416 176.600 0.152 0.000 1.093 2 E CA 0.064 56.557 56.400 0.155 0.000 0.922 2 E CB 0.124 29.889 29.700 0.109 0.000 1.001 2 E HN 0.692 nan 8.360 nan 0.000 0.444 3 I N 2.424 123.106 120.570 0.186 0.000 3.883 3 I HA 0.272 4.602 4.170 0.266 0.000 0.326 3 I C -0.378 175.869 176.117 0.216 0.000 1.283 3 I CA -0.372 61.031 61.300 0.172 0.000 1.161 3 I CB 0.138 38.240 38.000 0.169 0.000 1.012 3 I HN 0.369 nan 8.210 nan 0.000 0.421 4 Y N 1.652 121.987 120.300 0.058 0.000 2.521 4 Y HA 0.550 5.255 4.550 0.259 0.000 0.332 4 Y C -1.691 174.234 175.900 0.041 0.000 1.121 4 Y CA -1.131 56.993 58.100 0.039 0.000 1.037 4 Y CB 1.520 39.996 38.460 0.028 0.000 1.330 4 Y HN 0.079 nan 8.280 nan 0.000 0.452 5 N N 4.779 123.169 118.700 -0.517 0.000 3.151 5 N HA 0.241 5.141 4.740 0.266 0.000 0.219 5 N C -2.337 172.937 175.510 -0.393 0.000 1.434 5 N CA -0.424 52.453 53.050 -0.289 0.000 0.767 5 N CB 0.582 39.012 38.487 -0.096 0.000 1.564 5 N HN 0.548 nan 8.380 nan 0.000 0.612 6 K N 1.531 121.685 120.400 -0.411 0.000 2.525 6 K HA 0.352 4.832 4.320 0.266 0.000 0.254 6 K C -0.876 175.710 176.600 -0.023 0.000 0.934 6 K CA -0.412 55.736 56.287 -0.231 0.000 0.802 6 K CB 1.458 33.766 32.500 -0.320 0.000 1.295 6 K HN 0.383 nan 8.250 nan 0.000 0.433 7 D N 1.044 121.443 120.400 -0.002 0.000 2.835 7 D HA -0.151 4.648 4.640 0.266 0.000 0.230 7 D C 0.741 177.075 176.300 0.056 0.000 1.130 7 D CA 1.765 55.788 54.000 0.038 0.000 0.738 7 D CB -1.210 39.628 40.800 0.063 0.000 1.090 7 D HN 1.018 nan 8.370 nan 0.000 0.433 8 G N -0.115 108.712 108.800 0.045 0.000 2.168 8 G HA2 -0.373 3.746 3.960 0.266 0.000 0.263 8 G HA3 -0.373 3.746 3.960 0.266 0.000 0.263 8 G C 0.099 175.051 174.900 0.087 0.000 0.977 8 G CA 0.474 45.610 45.100 0.060 0.000 0.659 8 G HN 0.659 nan 8.290 nan 0.000 0.533 9 N N 0.233 119.001 118.700 0.114 0.000 2.483 9 N HA 0.539 5.438 4.740 0.266 0.000 0.267 9 N C -0.368 175.275 175.510 0.222 0.000 0.998 9 N CA -0.672 52.477 53.050 0.165 0.000 0.918 9 N CB 0.743 39.341 38.487 0.185 0.000 1.215 9 N HN 0.583 nan 8.380 nan 0.000 0.500 10 K N 1.272 121.785 120.400 0.188 0.000 2.244 10 K HA 0.646 5.126 4.320 0.266 0.000 0.260 10 K C -1.279 175.457 176.600 0.226 0.000 0.951 10 K CA -0.856 55.556 56.287 0.209 0.000 0.826 10 K CB 1.693 34.267 32.500 0.124 0.000 1.108 10 K HN 0.066 nan 8.250 nan 0.000 0.433 11 V N 2.579 122.657 119.914 0.274 0.000 2.417 11 V HA 0.181 4.461 4.120 0.266 0.000 0.291 11 V C -0.932 175.299 176.094 0.229 0.000 1.024 11 V CA -0.623 61.800 62.300 0.204 0.000 0.861 11 V CB 1.425 33.297 31.823 0.081 0.000 0.985 11 V HN 0.885 nan 8.190 nan 0.000 0.436 12 D N 4.504 125.060 120.400 0.261 0.000 2.392 12 D HA 0.310 5.109 4.640 0.266 0.000 0.228 12 D C -0.783 175.758 176.300 0.401 0.000 1.074 12 D CA -0.394 53.778 54.000 0.287 0.000 0.838 12 D CB 1.651 42.589 40.800 0.231 0.000 1.067 12 D HN 0.370 nan 8.370 nan 0.000 0.511 13 L N 6.954 128.400 121.223 0.372 0.000 2.270 13 L HA 0.330 4.830 4.340 0.266 0.000 0.286 13 L C -1.089 176.053 176.870 0.453 0.000 1.059 13 L CA -0.506 54.574 54.840 0.399 0.000 0.839 13 L CB -0.243 42.022 42.059 0.344 0.000 1.221 13 L HN 0.324 nan 8.230 nan 0.000 0.431 14 Y N 3.123 123.496 120.300 0.122 0.000 2.654 14 Y HA 1.037 5.734 4.550 0.245 0.000 0.328 14 Y C 0.458 176.019 175.900 -0.564 0.000 1.174 14 Y CA -0.532 57.401 58.100 -0.278 0.000 1.293 14 Y CB 1.086 39.427 38.460 -0.199 0.000 1.464 14 Y HN 0.689 nan 8.280 nan 0.000 0.559 15 G N 0.186 108.467 108.800 -0.864 0.000 2.341 15 G HA2 0.458 4.578 3.960 0.266 0.000 0.293 15 G HA3 0.458 4.578 3.960 0.266 0.000 0.293 15 G C -2.197 172.427 174.900 -0.460 0.000 1.298 15 G CA -0.802 43.941 45.100 -0.596 0.000 0.868 15 G HN 1.128 nan 8.290 nan 0.000 0.540 16 K N -1.893 118.445 120.400 -0.102 0.000 2.639 16 K HA 0.722 5.202 4.320 0.266 0.000 0.279 16 K C -1.099 175.542 176.600 0.069 0.000 0.976 16 K CA -0.543 55.758 56.287 0.023 0.000 0.861 16 K CB 1.543 34.019 32.500 -0.041 0.000 1.436 16 K HN 1.845 nan 8.250 nan 0.000 0.400 17 A N 1.805 124.706 122.820 0.135 0.000 2.267 17 A HA 0.569 5.049 4.320 0.266 0.000 0.315 17 A C -0.894 176.660 177.584 -0.050 0.000 1.297 17 A CA -0.740 51.321 52.037 0.040 0.000 0.865 17 A CB 0.947 20.007 19.000 0.099 0.000 1.165 17 A HN 0.377 nan 8.150 nan 0.000 0.513 18 V N 3.133 122.896 119.914 -0.253 0.000 2.293 18 V HA 0.482 4.762 4.120 0.266 0.000 0.275 18 V C 0.959 176.948 176.094 -0.175 0.000 1.021 18 V CA -0.309 61.825 62.300 -0.277 0.000 0.815 18 V CB 1.200 32.656 31.823 -0.612 0.000 1.025 18 V HN 1.026 nan 8.190 nan 0.000 0.448 19 G N 4.732 113.492 108.800 -0.067 0.000 2.358 19 G HA2 0.492 4.611 3.960 0.266 0.000 0.273 19 G HA3 0.492 4.611 3.960 0.266 0.000 0.273 19 G C -0.984 173.913 174.900 -0.004 0.000 1.215 19 G CA 0.024 45.111 45.100 -0.022 0.000 0.910 19 G HN 0.493 nan 8.290 nan 0.000 0.467 20 L N 1.972 123.222 121.223 0.046 0.000 2.434 20 L HA 0.757 5.257 4.340 0.266 0.000 0.260 20 L C -1.069 175.873 176.870 0.121 0.000 0.983 20 L CA -1.120 53.779 54.840 0.098 0.000 0.820 20 L CB 2.463 44.625 42.059 0.171 0.000 1.361 20 L HN 0.692 nan 8.230 nan 0.000 0.410 21 H N 2.154 121.261 119.070 0.062 0.000 2.954 21 H HA 0.619 5.335 4.556 0.266 0.000 0.361 21 H C -1.769 173.613 175.328 0.090 0.000 1.122 21 H CA -0.364 55.650 56.048 -0.057 0.000 1.217 21 H CB 1.341 30.973 29.762 -0.218 0.000 1.776 21 H HN 0.468 nan 8.280 nan 0.000 0.533 22 Y N 3.740 123.722 120.300 -0.530 0.000 2.360 22 Y HA 0.358 5.067 4.550 0.265 0.000 0.337 22 Y C -0.856 174.830 175.900 -0.356 0.000 1.039 22 Y CA -1.108 56.858 58.100 -0.223 0.000 1.109 22 Y CB 0.822 39.226 38.460 -0.095 0.000 1.201 22 Y HN 0.499 nan 8.280 nan 0.000 0.458 23 F N 1.696 121.829 119.950 0.304 0.000 2.445 23 F HA 0.588 5.274 4.527 0.266 0.000 0.348 23 F C -0.011 175.894 175.800 0.174 0.000 1.125 23 F CA -0.315 57.830 58.000 0.241 0.000 0.983 23 F CB 1.543 40.666 39.000 0.205 0.000 1.198 23 F HN 0.256 nan 8.300 nan 0.000 0.436 24 S N 1.694 117.569 115.700 0.291 0.000 2.579 24 S HA 0.461 5.090 4.470 0.266 0.000 0.272 24 S C -0.991 173.709 174.600 0.168 0.000 1.141 24 S CA -1.375 56.947 58.200 0.204 0.000 0.843 24 S CB 2.185 65.474 63.200 0.148 0.000 1.122 24 S HN 0.550 nan 8.310 nan 0.000 0.468 25 K N 0.685 121.165 120.400 0.133 0.000 2.202 25 K HA 0.644 5.124 4.320 0.266 0.000 0.264 25 K C 0.789 177.440 176.600 0.087 0.000 1.010 25 K CA -0.050 56.302 56.287 0.107 0.000 0.940 25 K CB -0.142 32.412 32.500 0.090 0.000 0.983 25 K HN 0.993 nan 8.250 nan 0.000 0.475 26 G N 1.607 110.453 108.800 0.076 0.000 2.645 26 G HA2 -0.348 3.771 3.960 0.266 0.000 0.246 26 G HA3 -0.348 3.771 3.960 0.266 0.000 0.246 26 G C 0.209 175.144 174.900 0.057 0.000 1.322 26 G CA 0.210 45.346 45.100 0.060 0.000 0.898 26 G HN 0.813 nan 8.290 nan 0.000 0.573 27 N N 2.008 120.733 118.700 0.042 0.000 2.609 27 N HA 0.140 5.040 4.740 0.266 0.000 0.190 27 N C 2.030 177.557 175.510 0.028 0.000 1.157 27 N CA 1.999 55.068 53.050 0.032 0.000 0.918 27 N CB -0.865 37.634 38.487 0.021 0.000 0.978 27 N HN 2.138 nan 8.380 nan 0.000 0.448 28 G N 0.683 109.507 108.800 0.041 0.000 2.153 28 G HA2 -0.336 3.783 3.960 0.266 0.000 0.252 28 G HA3 -0.336 3.783 3.960 0.266 0.000 0.252 28 G C 0.619 175.530 174.900 0.019 0.000 0.994 28 G CA 0.634 45.759 45.100 0.042 0.000 0.698 28 G HN 0.587 nan 8.290 nan 0.000 0.521 29 E N -0.262 119.945 120.200 0.012 0.000 2.299 29 E HA 0.033 4.543 4.350 0.266 0.000 0.193 29 E C 1.840 178.436 176.600 -0.007 0.000 0.998 29 E CA 0.639 57.036 56.400 -0.005 0.000 0.851 29 E CB -0.159 29.538 29.700 -0.004 0.000 0.795 29 E HN 0.578 nan 8.360 nan 0.000 0.492 30 N N 0.576 119.282 118.700 0.011 0.000 2.236 30 N HA -0.015 4.885 4.740 0.266 0.000 0.196 30 N C 0.138 175.661 175.510 0.022 0.000 1.114 30 N CA 0.114 53.172 53.050 0.014 0.000 0.859 30 N CB 0.511 39.015 38.487 0.029 0.000 0.982 30 N HN 0.069 nan 8.380 nan 0.000 0.493 31 S N -0.808 114.908 115.700 0.026 0.000 2.686 31 S HA 0.045 4.675 4.470 0.266 0.000 0.270 31 S C 1.029 175.643 174.600 0.024 0.000 1.194 31 S CA -0.664 57.561 58.200 0.042 0.000 0.990 31 S CB 0.512 63.748 63.200 0.060 0.000 1.029 31 S HN 0.273 nan 8.310 nan 0.000 0.560 32 Y N 0.769 121.002 120.300 -0.112 0.000 2.184 32 Y HA 0.225 4.934 4.550 0.265 0.000 0.290 32 Y C 2.008 177.789 175.900 -0.198 0.000 1.129 32 Y CA 1.826 59.816 58.100 -0.184 0.000 1.144 32 Y CB -0.798 37.471 38.460 -0.318 0.000 0.995 32 Y HN 0.735 nan 8.280 nan 0.000 0.513 33 G N -1.046 107.581 108.800 -0.288 0.000 3.079 33 G HA2 0.450 4.570 3.960 0.266 0.000 0.233 33 G HA3 0.450 4.570 3.960 0.266 0.000 0.233 33 G C 0.445 175.435 174.900 0.150 0.000 1.062 33 G CA 0.317 45.271 45.100 -0.242 0.000 0.809 33 G HN 0.910 nan 8.290 nan 0.000 0.535 34 G N -0.132 108.727 108.800 0.098 0.000 2.526 34 G HA2 -0.077 4.043 3.960 0.266 0.000 0.250 34 G HA3 -0.077 4.043 3.960 0.266 0.000 0.250 34 G C -1.062 173.941 174.900 0.171 0.000 1.289 34 G CA -0.150 45.018 45.100 0.113 0.000 0.947 34 G HN 0.764 nan 8.290 nan 0.000 0.517 35 N N 0.208 118.951 118.700 0.071 0.000 2.493 35 N HA 0.609 5.509 4.740 0.266 0.000 0.279 35 N C -0.078 175.344 175.510 -0.145 0.000 1.082 35 N CA 0.894 53.953 53.050 0.016 0.000 0.963 35 N CB 1.620 40.137 38.487 0.050 0.000 1.627 35 N HN 2.566 nan 8.380 nan 0.000 0.499 36 G N 2.034 110.593 108.800 -0.402 0.000 2.353 36 G HA2 -0.115 4.004 3.960 0.266 0.000 0.615 36 G HA3 -0.115 4.004 3.960 0.266 0.000 0.615 36 G C -1.315 173.078 174.900 -0.846 0.000 1.280 36 G CA -0.789 43.950 45.100 -0.600 0.000 1.000 36 G HN 0.642 nan 8.290 nan 0.000 0.516 37 D N -0.062 120.047 120.400 -0.485 0.000 2.533 37 D HA 0.338 5.137 4.640 0.266 0.000 0.236 37 D C 1.248 177.381 176.300 -0.278 0.000 1.137 37 D CA 0.417 54.267 54.000 -0.250 0.000 0.867 37 D CB 0.344 41.114 40.800 -0.049 0.000 1.170 37 D HN 0.331 nan 8.370 nan 0.000 0.474 38 M N 2.424 121.888 119.600 -0.228 0.000 2.625 38 M HA 0.072 4.712 4.480 0.266 0.000 0.396 38 M C -0.155 176.156 176.300 0.019 0.000 1.174 38 M CA -0.309 54.851 55.300 -0.233 0.000 0.898 38 M CB -0.223 32.046 32.600 -0.551 0.000 1.450 38 M HN 0.208 nan 8.290 nan 0.000 0.522 39 T N 2.537 117.116 114.554 0.042 0.000 2.946 39 T HA 0.227 4.737 4.350 0.266 0.000 0.311 39 T C -0.409 174.405 174.700 0.190 0.000 1.063 39 T CA 0.686 62.839 62.100 0.088 0.000 1.139 39 T CB 0.087 68.979 68.868 0.039 0.000 0.994 39 T HN 0.431 nan 8.240 nan 0.000 0.547 40 Y N -0.755 119.561 120.300 0.025 0.000 2.713 40 Y HA 0.722 5.429 4.550 0.262 0.000 0.335 40 Y C -1.125 174.825 175.900 0.083 0.000 1.222 40 Y CA -1.784 56.344 58.100 0.047 0.000 1.061 40 Y CB 0.698 39.168 38.460 0.016 0.000 1.314 40 Y HN 0.781 nan 8.280 nan 0.000 0.453 41 A N 1.940 124.871 122.820 0.185 0.000 2.479 41 A HA 0.971 5.451 4.320 0.266 0.000 0.296 41 A C -1.274 176.478 177.584 0.281 0.000 1.121 41 A CA -1.201 50.904 52.037 0.114 0.000 0.743 41 A CB 1.920 21.002 19.000 0.136 0.000 1.323 41 A HN 0.670 nan 8.150 nan 0.000 0.415 42 R N -0.519 120.090 120.500 0.181 0.000 2.807 42 R HA 0.794 5.294 4.340 0.266 0.000 0.276 42 R C -1.904 174.446 176.300 0.083 0.000 0.979 42 R CA -0.705 55.480 56.100 0.142 0.000 0.928 42 R CB 1.718 32.058 30.300 0.067 0.000 1.191 42 R HN 0.669 nan 8.270 nan 0.000 0.471 43 L N -0.660 120.559 121.223 -0.007 0.000 2.465 43 L HA 0.813 5.312 4.340 0.266 0.000 0.257 43 L C -0.753 175.827 176.870 -0.483 0.000 0.988 43 L CA -0.040 54.738 54.840 -0.104 0.000 0.827 43 L CB 2.484 44.681 42.059 0.231 0.000 1.397 43 L HN 0.801 nan 8.230 nan 0.000 0.410 44 G N 1.801 110.247 108.800 -0.590 0.000 2.349 44 G HA2 0.552 4.672 3.960 0.266 0.000 0.294 44 G HA3 0.552 4.672 3.960 0.266 0.000 0.294 44 G C -2.155 172.552 174.900 -0.322 0.000 1.380 44 G CA -0.117 44.568 45.100 -0.690 0.000 0.811 44 G HN 1.068 nan 8.290 nan 0.000 0.519 45 F N -0.786 119.230 119.950 0.109 0.000 2.588 45 F HA 0.782 5.441 4.527 0.220 0.000 0.314 45 F C -0.808 175.196 175.800 0.340 0.000 1.134 45 F CA -1.722 56.450 58.000 0.287 0.000 0.961 45 F CB 1.556 40.693 39.000 0.229 0.000 1.239 45 F HN 0.382 nan 8.300 nan 0.000 0.448 46 K N 3.015 123.754 120.400 0.564 0.000 2.263 46 K HA 0.648 5.127 4.320 0.266 0.000 0.272 46 K C -0.044 176.785 176.600 0.382 0.000 1.033 46 K CA -0.746 55.758 56.287 0.362 0.000 0.884 46 K CB 1.857 34.463 32.500 0.177 0.000 1.107 46 K HN 0.985 nan 8.250 nan 0.000 0.460 47 G N 2.263 111.302 108.800 0.397 0.000 2.372 47 G HA2 0.321 4.441 3.960 0.266 0.000 0.323 47 G HA3 0.321 4.441 3.960 0.266 0.000 0.323 47 G C -1.182 173.873 174.900 0.258 0.000 1.152 47 G CA -0.313 44.957 45.100 0.283 0.000 0.906 47 G HN 0.625 nan 8.290 nan 0.000 0.460 48 E N 0.783 121.108 120.200 0.209 0.000 2.274 48 E HA 0.486 4.995 4.350 0.266 0.000 0.269 48 E C -1.426 175.274 176.600 0.168 0.000 0.891 48 E CA -0.610 55.914 56.400 0.207 0.000 0.784 48 E CB 2.126 31.926 29.700 0.166 0.000 1.225 48 E HN 0.394 nan 8.360 nan 0.000 0.412 49 T N 3.326 117.981 114.554 0.167 0.000 2.848 49 T HA 0.265 4.774 4.350 0.266 0.000 0.285 49 T C -1.025 173.753 174.700 0.129 0.000 0.995 49 T CA -0.543 61.637 62.100 0.133 0.000 0.970 49 T CB 1.288 70.224 68.868 0.113 0.000 0.976 49 T HN 0.451 nan 8.240 nan 0.000 0.441 50 Q N 5.020 124.885 119.800 0.108 0.000 2.389 50 Q HA 0.312 4.811 4.340 0.266 0.000 0.244 50 Q C 1.106 177.160 176.000 0.090 0.000 1.056 50 Q CA -0.285 55.579 55.803 0.102 0.000 0.908 50 Q CB 0.974 29.764 28.738 0.086 0.000 1.273 50 Q HN 0.736 nan 8.270 nan 0.000 0.471 51 I N 1.461 122.087 120.570 0.094 0.000 2.493 51 I HA -0.260 4.070 4.170 0.266 0.000 0.254 51 I C 0.696 176.856 176.117 0.071 0.000 1.160 51 I CA 1.032 62.376 61.300 0.074 0.000 1.445 51 I CB -0.275 37.764 38.000 0.066 0.000 1.086 51 I HN 0.686 nan 8.210 nan 0.000 0.433 52 N N -2.814 115.938 118.700 0.087 0.000 3.505 52 N HA 0.056 4.956 4.740 0.266 0.000 0.349 52 N C 0.255 175.823 175.510 0.097 0.000 1.491 52 N CA -0.128 52.972 53.050 0.084 0.000 0.859 52 N CB 0.208 38.745 38.487 0.083 0.000 2.068 52 N HN -0.320 nan 8.380 nan 0.000 0.500 53 S N -0.890 114.867 115.700 0.096 0.000 2.382 53 S HA -0.046 4.583 4.470 0.266 0.000 0.228 53 S C 0.193 174.858 174.600 0.108 0.000 1.027 53 S CA 1.552 59.805 58.200 0.088 0.000 0.991 53 S CB -0.510 62.735 63.200 0.075 0.000 0.823 53 S HN 0.570 nan 8.310 nan 0.000 0.469 54 D N -0.379 120.119 120.400 0.164 0.000 2.423 54 D HA 0.199 4.998 4.640 0.266 0.000 0.212 54 D C -0.066 176.426 176.300 0.320 0.000 1.060 54 D CA 0.044 54.166 54.000 0.203 0.000 0.872 54 D CB 0.129 41.065 40.800 0.227 0.000 1.012 54 D HN 0.204 nan 8.370 nan 0.000 0.503 55 L N 1.264 122.658 121.223 0.286 0.000 2.282 55 L HA 0.341 4.840 4.340 0.266 0.000 0.288 55 L C -0.530 176.452 176.870 0.187 0.000 1.033 55 L CA 0.213 55.202 54.840 0.249 0.000 0.807 55 L CB 1.753 43.888 42.059 0.126 0.000 1.209 55 L HN -0.293 nan 8.230 nan 0.000 0.423 56 T N 3.771 118.454 114.554 0.215 0.000 2.841 56 T HA 0.675 5.185 4.350 0.266 0.000 0.285 56 T C -0.059 174.807 174.700 0.277 0.000 0.991 56 T CA -0.538 61.694 62.100 0.220 0.000 0.966 56 T CB 1.430 70.426 68.868 0.214 0.000 0.962 56 T HN 0.761 nan 8.240 nan 0.000 0.438 57 G N 2.323 111.259 108.800 0.226 0.000 2.371 57 G HA2 0.688 4.807 3.960 0.266 0.000 0.326 57 G HA3 0.688 4.807 3.960 0.266 0.000 0.326 57 G C -1.326 173.742 174.900 0.280 0.000 1.127 57 G CA -0.660 44.551 45.100 0.185 0.000 0.885 57 G HN 0.722 nan 8.290 nan 0.000 0.477 58 Y N -0.778 119.610 120.300 0.146 0.000 2.597 58 Y HA 0.826 5.432 4.550 0.094 0.000 0.340 58 Y C -0.013 175.983 175.900 0.161 0.000 1.097 58 Y CA -1.390 56.801 58.100 0.152 0.000 1.037 58 Y CB 1.503 40.059 38.460 0.160 0.000 1.305 58 Y HN 0.866 nan 8.280 nan 0.000 0.463 59 G N 0.866 109.826 108.800 0.268 0.000 2.696 59 G HA2 0.553 4.673 3.960 0.266 0.000 0.295 59 G HA3 0.553 4.673 3.960 0.266 0.000 0.295 59 G C -2.442 172.523 174.900 0.108 0.000 1.398 59 G CA -0.977 44.209 45.100 0.144 0.000 0.920 59 G HN 0.854 nan 8.290 nan 0.000 0.492 60 Q N -0.527 119.108 119.800 -0.275 0.000 2.391 60 Q HA 0.557 5.057 4.340 0.266 0.000 0.279 60 Q C -2.350 173.313 176.000 -0.561 0.000 1.028 60 Q CA -0.951 54.584 55.803 -0.447 0.000 0.836 60 Q CB 2.971 31.395 28.738 -0.522 0.000 1.414 60 Q HN 0.674 nan 8.270 nan 0.000 0.397 61 W N 3.152 123.892 121.300 -0.934 0.000 3.259 61 W HA 0.510 5.312 4.660 0.235 0.000 0.331 61 W C -1.972 174.280 176.519 -0.444 0.000 1.144 61 W CA -0.251 56.680 57.345 -0.690 0.000 1.227 61 W CB 1.509 30.480 29.460 -0.815 0.000 1.371 61 W HN 0.661 nan 8.180 nan 0.000 0.491 62 E N 5.547 125.150 120.200 -0.995 0.000 2.260 62 E HA 0.274 4.783 4.350 0.266 0.000 0.266 62 E C -2.186 173.852 176.600 -0.936 0.000 0.887 62 E CA -0.727 55.148 56.400 -0.876 0.000 0.777 62 E CB 1.759 31.270 29.700 -0.314 0.000 1.205 62 E HN 0.512 nan 8.360 nan 0.000 0.414 63 Y N 3.206 122.837 120.300 -1.115 0.000 2.549 63 Y HA 0.477 5.182 4.550 0.259 0.000 0.339 63 Y C -0.888 174.701 175.900 -0.518 0.000 1.053 63 Y CA -0.847 56.764 58.100 -0.815 0.000 1.105 63 Y CB 1.797 39.748 38.460 -0.848 0.000 1.258 63 Y HN 0.597 nan 8.280 nan 0.000 0.478 64 N N 2.950 121.139 118.700 -0.851 0.000 2.531 64 N HA 0.328 5.228 4.740 0.266 0.000 0.268 64 N C -2.207 173.052 175.510 -0.417 0.000 1.023 64 N CA -0.341 52.445 53.050 -0.440 0.000 0.896 64 N CB 0.350 38.598 38.487 -0.399 0.000 1.233 64 N HN 0.372 nan 8.380 nan 0.000 0.512 65 F N 1.893 121.921 119.950 0.129 0.000 2.391 65 F HA 0.357 5.042 4.527 0.262 0.000 0.359 65 F C 0.780 176.658 175.800 0.131 0.000 1.122 65 F CA -0.682 57.421 58.000 0.173 0.000 1.120 65 F CB 1.102 40.221 39.000 0.199 0.000 1.142 65 F HN 0.220 nan 8.300 nan 0.000 0.483 66 Q N 1.763 121.693 119.800 0.217 0.000 2.373 66 Q HA 0.254 4.754 4.340 0.266 0.000 0.255 66 Q C 0.936 177.035 176.000 0.165 0.000 0.980 66 Q CA 0.165 56.062 55.803 0.157 0.000 0.882 66 Q CB 1.522 30.292 28.738 0.054 0.000 1.249 66 Q HN 0.954 nan 8.270 nan 0.000 0.438 67 G N 1.376 110.257 108.800 0.136 0.000 3.228 67 G HA2 -0.072 4.048 3.960 0.266 0.000 0.245 67 G HA3 -0.072 4.048 3.960 0.266 0.000 0.245 67 G C 0.488 175.420 174.900 0.053 0.000 1.051 67 G CA -0.198 44.957 45.100 0.092 0.000 0.809 67 G HN 0.593 nan 8.290 nan 0.000 0.531 68 N N 0.225 118.947 118.700 0.037 0.000 2.235 68 N HA 0.092 4.992 4.740 0.266 0.000 0.209 68 N C -0.182 175.328 175.510 -0.001 0.000 1.122 68 N CA -0.508 52.544 53.050 0.004 0.000 0.845 68 N CB -0.031 38.435 38.487 -0.034 0.000 1.004 68 N HN -0.035 nan 8.380 nan 0.000 0.499 69 N N 0.397 119.107 118.700 0.016 0.000 2.476 69 N HA 0.194 5.093 4.740 0.266 0.000 0.275 69 N C 0.240 175.760 175.510 0.017 0.000 1.190 69 N CA -0.386 52.672 53.050 0.013 0.000 0.977 69 N CB 1.481 39.982 38.487 0.023 0.000 1.200 69 N HN 0.315 nan 8.380 nan 0.000 0.515 70 S N -0.402 115.306 115.700 0.012 0.000 2.652 70 S HA 0.208 4.838 4.470 0.266 0.000 0.267 70 S C 0.485 175.096 174.600 0.019 0.000 1.201 70 S CA -0.326 57.882 58.200 0.013 0.000 0.996 70 S CB 0.594 63.799 63.200 0.008 0.000 1.054 70 S HN 0.526 nan 8.310 nan 0.000 0.561 71 E N -0.109 120.101 120.200 0.016 0.000 2.444 71 E HA 0.224 4.733 4.350 0.266 0.000 0.191 71 E C 1.024 177.634 176.600 0.016 0.000 1.041 71 E CA -0.074 56.336 56.400 0.018 0.000 0.883 71 E CB 0.185 29.893 29.700 0.014 0.000 1.024 71 E HN 0.699 nan 8.360 nan 0.000 0.470 72 G N 1.020 109.828 108.800 0.013 0.000 3.137 72 G HA2 0.244 4.363 3.960 0.266 0.000 0.163 72 G HA3 0.244 4.363 3.960 0.266 0.000 0.163 72 G C 1.142 176.049 174.900 0.012 0.000 1.602 72 G CA 0.303 45.409 45.100 0.010 0.000 1.067 72 G HN 0.169 nan 8.290 nan 0.000 0.568 73 A N 0.399 123.224 122.820 0.008 0.000 1.933 73 A HA -0.013 4.467 4.320 0.266 0.000 0.218 73 A C 1.753 179.342 177.584 0.009 0.000 1.175 73 A CA 2.246 54.287 52.037 0.007 0.000 0.628 73 A CB -0.499 18.503 19.000 0.003 0.000 0.814 73 A HN 0.546 nan 8.150 nan 0.000 0.444 74 D N -0.183 120.221 120.400 0.007 0.000 2.325 74 D HA 0.343 5.143 4.640 0.266 0.000 0.234 74 D C 1.272 177.581 176.300 0.015 0.000 1.122 74 D CA 0.625 54.628 54.000 0.006 0.000 0.850 74 D CB -0.296 40.502 40.800 -0.002 0.000 0.921 74 D HN 0.309 nan 8.370 nan 0.000 0.513 75 A N 0.551 123.386 122.820 0.025 0.000 2.032 75 A HA -0.233 4.247 4.320 0.266 0.000 0.221 75 A C 2.088 179.706 177.584 0.057 0.000 1.165 75 A CA 1.232 53.294 52.037 0.042 0.000 0.645 75 A CB -0.219 18.809 19.000 0.046 0.000 0.807 75 A HN 0.129 nan 8.150 nan 0.000 0.453 76 Q N -0.475 119.352 119.800 0.045 0.000 2.402 76 Q HA 0.034 4.533 4.340 0.266 0.000 0.206 76 Q C 0.191 176.203 176.000 0.020 0.000 0.919 76 Q CA 0.407 56.241 55.803 0.051 0.000 0.923 76 Q CB -0.632 28.132 28.738 0.044 0.000 1.048 76 Q HN 0.520 nan 8.270 nan 0.000 0.515 77 T N 1.292 115.848 114.554 0.003 0.000 2.704 77 T HA 0.199 4.708 4.350 0.266 0.000 0.271 77 T C 1.137 175.813 174.700 -0.040 0.000 1.000 77 T CA 1.209 63.295 62.100 -0.024 0.000 1.216 77 T CB -0.021 68.831 68.868 -0.027 0.000 0.961 77 T HN 0.586 nan 8.240 nan 0.000 0.515 78 G N 4.077 112.835 108.800 -0.071 0.000 2.259 78 G HA2 -0.232 3.887 3.960 0.266 0.000 0.217 78 G HA3 -0.232 3.887 3.960 0.266 0.000 0.217 78 G C 0.169 174.971 174.900 -0.163 0.000 1.001 78 G CA -0.661 44.372 45.100 -0.112 0.000 0.627 78 G HN 0.622 nan 8.290 nan 0.000 0.501 79 N N 2.009 120.628 118.700 -0.134 0.000 2.479 79 N HA 0.525 5.425 4.740 0.266 0.000 0.257 79 N C 0.263 175.536 175.510 -0.396 0.000 1.232 79 N CA 1.000 53.897 53.050 -0.255 0.000 0.920 79 N CB 0.832 39.301 38.487 -0.030 0.000 1.105 79 N HN 0.942 nan 8.380 nan 0.000 0.444 80 K N -1.688 118.196 120.400 -0.859 0.000 2.703 80 K HA 0.238 4.717 4.320 0.266 0.000 0.285 80 K C -1.589 174.400 176.600 -1.019 0.000 1.014 80 K CA -0.811 55.061 56.287 -0.692 0.000 0.858 80 K CB 0.156 32.416 32.500 -0.400 0.000 1.467 80 K HN 0.228 nan 8.250 nan 0.000 0.383 81 T N 2.270 116.552 114.554 -0.453 0.000 2.749 81 T HA 0.233 4.742 4.350 0.266 0.000 0.295 81 T C 0.937 175.464 174.700 -0.288 0.000 0.936 81 T CA -0.417 61.530 62.100 -0.254 0.000 1.060 81 T CB 0.928 69.874 68.868 0.131 0.000 0.904 81 T HN 0.493 nan 8.240 nan 0.000 0.500 82 R N 2.135 122.423 120.500 -0.354 0.000 2.090 82 R HA 0.303 4.803 4.340 0.266 0.000 0.219 82 R C 0.187 176.353 176.300 -0.223 0.000 1.100 82 R CA 0.658 56.580 56.100 -0.296 0.000 0.991 82 R CB 0.152 30.277 30.300 -0.291 0.000 0.893 82 R HN 0.446 nan 8.270 nan 0.000 0.443 83 L N -0.712 120.394 121.223 -0.196 0.000 2.388 83 L HA 0.703 5.202 4.340 0.266 0.000 0.264 83 L C -1.297 175.547 176.870 -0.044 0.000 0.998 83 L CA -1.058 53.745 54.840 -0.060 0.000 0.817 83 L CB 2.454 44.524 42.059 0.017 0.000 1.338 83 L HN -0.011 nan 8.230 nan 0.000 0.414 84 A N 3.138 125.999 122.820 0.068 0.000 2.483 84 A HA 0.658 5.137 4.320 0.266 0.000 0.298 84 A C -1.253 176.403 177.584 0.121 0.000 1.052 84 A CA -0.398 51.673 52.037 0.057 0.000 0.978 84 A CB 0.255 19.357 19.000 0.171 0.000 1.506 84 A HN 0.629 nan 8.150 nan 0.000 0.388 85 F N -0.461 119.514 119.950 0.042 0.000 2.741 85 F HA 0.961 5.663 4.527 0.292 0.000 0.313 85 F C -0.355 175.471 175.800 0.044 0.000 1.153 85 F CA -0.760 57.249 58.000 0.016 0.000 0.931 85 F CB 0.986 39.973 39.000 -0.021 0.000 1.335 85 F HN 1.162 nan 8.300 nan 0.000 0.460 86 A N 0.199 123.183 122.820 0.272 0.000 2.539 86 A HA 1.005 5.484 4.320 0.266 0.000 0.296 86 A C -0.664 176.865 177.584 -0.092 0.000 1.073 86 A CA -0.314 51.757 52.037 0.055 0.000 0.700 86 A CB 1.425 20.447 19.000 0.036 0.000 1.296 86 A HN 2.135 nan 8.150 nan 0.000 0.405 87 G N -0.792 107.667 108.800 -0.568 0.000 2.554 87 G HA2 0.605 4.725 3.960 0.266 0.000 0.306 87 G HA3 0.605 4.725 3.960 0.266 0.000 0.306 87 G C -2.036 172.526 174.900 -0.563 0.000 1.320 87 G CA -0.596 44.170 45.100 -0.557 0.000 0.800 87 G HN 0.929 nan 8.290 nan 0.000 0.481 88 L N -0.014 121.222 121.223 0.021 0.000 2.408 88 L HA 0.560 5.059 4.340 0.266 0.000 0.268 88 L C -0.487 176.657 176.870 0.457 0.000 0.986 88 L CA -0.857 54.138 54.840 0.258 0.000 0.820 88 L CB 2.624 44.798 42.059 0.191 0.000 1.303 88 L HN 0.393 nan 8.230 nan 0.000 0.411 89 K N 2.074 122.741 120.400 0.444 0.000 2.182 89 K HA 0.543 5.023 4.320 0.266 0.000 0.262 89 K C -1.595 175.213 176.600 0.347 0.000 0.957 89 K CA -0.762 55.722 56.287 0.328 0.000 0.842 89 K CB 2.127 34.753 32.500 0.211 0.000 1.099 89 K HN 0.302 nan 8.250 nan 0.000 0.438 90 Y N 2.313 122.701 120.300 0.146 0.000 2.329 90 Y HA 0.392 5.098 4.550 0.260 0.000 0.328 90 Y C 0.434 176.400 175.900 0.110 0.000 0.992 90 Y CA -0.456 57.719 58.100 0.126 0.000 1.151 90 Y CB 0.551 39.090 38.460 0.133 0.000 1.150 90 Y HN 0.946 nan 8.280 nan 0.000 0.450 91 A N 3.873 126.584 122.820 -0.183 0.000 5.273 91 A HA -0.351 4.129 4.320 0.266 0.000 0.350 91 A C 0.950 178.458 177.584 -0.126 0.000 1.652 91 A CA 2.392 54.270 52.037 -0.265 0.000 0.709 91 A CB -1.548 17.103 19.000 -0.582 0.000 1.486 91 A HN 0.732 nan 8.150 nan 0.000 0.411 92 D N -0.916 119.410 120.400 -0.122 0.000 2.462 92 D HA 0.381 5.181 4.640 0.266 0.000 0.221 92 D C 1.331 177.700 176.300 0.115 0.000 1.173 92 D CA 0.711 54.717 54.000 0.010 0.000 0.831 92 D CB 0.355 41.190 40.800 0.058 0.000 1.001 92 D HN 0.267 nan 8.370 nan 0.000 0.499 93 V N -0.212 119.751 119.914 0.081 0.000 2.649 93 V HA 0.276 4.556 4.120 0.266 0.000 0.248 93 V C 1.414 177.679 176.094 0.284 0.000 1.054 93 V CA 1.024 63.489 62.300 0.274 0.000 1.073 93 V CB -0.283 31.702 31.823 0.270 0.000 0.699 93 V HN 0.369 nan 8.190 nan 0.000 0.463 94 G N 0.248 109.132 108.800 0.140 0.000 2.353 94 G HA2 0.183 4.303 3.960 0.266 0.000 0.615 94 G HA3 0.183 4.303 3.960 0.266 0.000 0.615 94 G C -0.494 174.481 174.900 0.124 0.000 1.280 94 G CA -0.223 44.874 45.100 -0.006 0.000 1.000 94 G HN 0.915 nan 8.290 nan 0.000 0.516 95 S N -1.304 114.396 115.700 -0.001 0.000 2.599 95 S HA 0.900 5.529 4.470 0.266 0.000 0.294 95 S C -1.069 173.731 174.600 0.333 0.000 1.094 95 S CA -0.403 57.916 58.200 0.200 0.000 0.931 95 S CB 2.541 65.822 63.200 0.134 0.000 1.093 95 S HN 2.064 nan 8.310 nan 0.000 0.488 96 F N 1.468 121.571 119.950 0.255 0.000 2.588 96 F HA 0.623 5.316 4.527 0.276 0.000 0.314 96 F C -2.132 173.788 175.800 0.199 0.000 1.134 96 F CA -0.414 57.734 58.000 0.247 0.000 0.961 96 F CB 1.598 40.756 39.000 0.264 0.000 1.239 96 F HN 0.939 nan 8.300 nan 0.000 0.448 97 D N 3.456 123.463 120.400 -0.656 0.000 2.602 97 D HA 0.418 5.218 4.640 0.266 0.000 0.236 97 D C -2.064 173.919 176.300 -0.529 0.000 1.209 97 D CA -0.556 53.180 54.000 -0.441 0.000 0.831 97 D CB 1.988 42.741 40.800 -0.078 0.000 1.478 97 D HN 0.503 nan 8.370 nan 0.000 0.438 98 Y N 0.031 120.153 120.300 -0.296 0.000 2.524 98 Y HA 0.675 5.383 4.550 0.264 0.000 0.347 98 Y C 0.178 176.104 175.900 0.042 0.000 1.005 98 Y CA 0.565 58.575 58.100 -0.150 0.000 1.025 98 Y CB 1.945 40.368 38.460 -0.061 0.000 1.275 98 Y HN 1.026 nan 8.280 nan 0.000 0.460 99 G N 3.704 112.011 108.800 -0.821 0.000 2.260 99 G HA2 0.002 4.121 3.960 0.266 0.000 0.250 99 G HA3 0.002 4.121 3.960 0.266 0.000 0.250 99 G C -1.674 173.043 174.900 -0.305 0.000 1.340 99 G CA -1.024 43.812 45.100 -0.441 0.000 1.056 99 G HN 0.749 nan 8.290 nan 0.000 0.471 100 R N 1.126 121.580 120.500 -0.076 0.000 2.205 100 R HA 0.533 5.032 4.340 0.266 0.000 0.342 100 R C -0.467 175.847 176.300 0.024 0.000 1.058 100 R CA -0.363 55.695 56.100 -0.070 0.000 0.904 100 R CB 0.007 30.273 30.300 -0.056 0.000 1.089 100 R HN 0.557 nan 8.270 nan 0.000 0.471 101 N N 2.452 121.089 118.700 -0.105 0.000 2.831 101 N HA 0.213 5.113 4.740 0.266 0.000 0.276 101 N C -1.494 173.922 175.510 -0.157 0.000 1.416 101 N CA -0.721 52.254 53.050 -0.126 0.000 0.799 101 N CB 0.733 38.975 38.487 -0.409 0.000 1.554 101 N HN 0.276 nan 8.380 nan 0.000 0.541 102 Y N 0.016 120.228 120.300 -0.148 0.000 2.397 102 Y HA 0.334 5.035 4.550 0.252 0.000 0.335 102 Y C 1.559 177.439 175.900 -0.034 0.000 1.213 102 Y CA 0.264 58.289 58.100 -0.125 0.000 1.391 102 Y CB 0.507 38.887 38.460 -0.134 0.000 1.293 102 Y HN 0.449 nan 8.280 nan 0.000 0.557 103 G N 0.842 109.743 108.800 0.167 0.000 2.467 103 G HA2 0.314 4.434 3.960 0.266 0.000 0.257 103 G HA3 0.314 4.434 3.960 0.266 0.000 0.257 103 G C 0.905 175.979 174.900 0.290 0.000 1.227 103 G CA -0.289 44.958 45.100 0.244 0.000 0.835 103 G HN 0.757 nan 8.290 nan 0.000 0.556 104 V N 1.340 121.412 119.914 0.263 0.000 2.324 104 V HA -0.198 4.081 4.120 0.266 0.000 0.250 104 V C 2.616 178.795 176.094 0.141 0.000 1.060 104 V CA 1.824 64.215 62.300 0.151 0.000 1.042 104 V CB -1.121 30.738 31.823 0.060 0.000 0.650 104 V HN 0.404 nan 8.190 nan 0.000 0.450 105 V N -0.590 119.424 119.914 0.167 0.000 3.241 105 V HA -0.188 4.092 4.120 0.266 0.000 0.269 105 V C 2.240 178.421 176.094 0.145 0.000 1.151 105 V CA 1.958 64.334 62.300 0.128 0.000 1.158 105 V CB -1.368 30.536 31.823 0.136 0.000 0.764 105 V HN 0.707 nan 8.190 nan 0.000 0.508 106 Y N 1.148 121.503 120.300 0.091 0.000 2.457 106 Y HA -0.108 4.601 4.550 0.264 0.000 0.292 106 Y C 2.146 178.051 175.900 0.009 0.000 1.125 106 Y CA 1.003 59.150 58.100 0.078 0.000 1.254 106 Y CB -0.080 38.487 38.460 0.178 0.000 1.012 106 Y HN 0.323 nan 8.280 nan 0.000 0.555 107 D N 0.261 120.672 120.400 0.019 0.000 2.172 107 D HA -0.252 4.547 4.640 0.266 0.000 0.196 107 D C 2.099 178.245 176.300 -0.256 0.000 0.999 107 D CA 1.566 55.515 54.000 -0.085 0.000 0.856 107 D CB -0.299 40.488 40.800 -0.023 0.000 0.934 107 D HN 0.518 nan 8.370 nan 0.000 0.453 108 A N 0.395 123.060 122.820 -0.258 0.000 1.844 108 A HA 0.027 4.507 4.320 0.266 0.000 0.212 108 A C 2.372 179.722 177.584 -0.390 0.000 1.221 108 A CA 0.307 52.107 52.037 -0.395 0.000 0.607 108 A CB -0.797 18.082 19.000 -0.201 0.000 0.878 108 A HN 0.158 nan 8.150 nan 0.000 0.451 109 L N 0.149 121.203 121.223 -0.281 0.000 2.189 109 L HA -0.192 4.307 4.340 0.266 0.000 0.214 109 L C 2.656 179.304 176.870 -0.370 0.000 1.097 109 L CA 0.902 55.596 54.840 -0.243 0.000 0.764 109 L CB -0.845 41.142 42.059 -0.120 0.000 0.900 109 L HN 0.532 nan 8.230 nan 0.000 0.436 110 G N -0.921 107.447 108.800 -0.720 0.000 2.475 110 G HA2 -0.310 3.810 3.960 0.266 0.000 0.220 110 G HA3 -0.310 3.810 3.960 0.266 0.000 0.220 110 G C 1.265 176.139 174.900 -0.043 0.000 1.125 110 G CA 0.501 45.215 45.100 -0.644 0.000 0.755 110 G HN 0.233 nan 8.290 nan 0.000 0.565 111 Y N 1.781 121.996 120.300 -0.143 0.000 2.114 111 Y HA -0.179 4.528 4.550 0.262 0.000 0.282 111 Y C 3.248 179.217 175.900 0.115 0.000 1.165 111 Y CA 1.523 59.640 58.100 0.028 0.000 1.148 111 Y CB -1.022 37.450 38.460 0.019 0.000 0.972 111 Y HN 0.357 nan 8.280 nan 0.000 0.504 112 T N -3.480 111.200 114.554 0.210 0.000 3.086 112 T HA 0.043 4.552 4.350 0.266 0.000 0.250 112 T C 0.662 175.418 174.700 0.093 0.000 1.074 112 T CA 0.299 62.497 62.100 0.164 0.000 0.988 112 T CB -0.150 68.792 68.868 0.124 0.000 0.988 112 T HN -0.028 nan 8.240 nan 0.000 0.530 113 D N 1.294 121.727 120.400 0.054 0.000 2.767 113 D HA 0.164 4.964 4.640 0.266 0.000 0.231 113 D C 0.762 177.069 176.300 0.010 0.000 1.105 113 D CA -0.073 53.960 54.000 0.054 0.000 1.024 113 D CB -0.167 40.691 40.800 0.097 0.000 1.123 113 D HN 0.272 nan 8.370 nan 0.000 0.470 114 M N 0.249 119.841 119.600 -0.014 0.000 2.279 114 M HA 0.132 4.771 4.480 0.266 0.000 0.299 114 M C 0.560 176.811 176.300 -0.082 0.000 0.970 114 M CA -0.117 55.120 55.300 -0.105 0.000 1.065 114 M CB 0.116 32.583 32.600 -0.223 0.000 1.669 114 M HN 0.074 nan 8.290 nan 0.000 0.582 115 L N 1.733 122.943 121.223 -0.023 0.000 2.503 115 L HA -0.036 4.464 4.340 0.266 0.000 0.287 115 L C -0.981 175.803 176.870 -0.143 0.000 1.252 115 L CA -0.806 54.015 54.840 -0.032 0.000 0.835 115 L CB -0.497 41.588 42.059 0.043 0.000 1.099 115 L HN -0.051 nan 8.230 nan 0.000 0.516 116 P HA -0.167 nan 4.420 nan 0.000 0.216 116 P C 0.830 177.694 177.300 -0.727 0.000 1.150 116 P CA 1.205 64.001 63.100 -0.507 0.000 0.837 116 P CB 0.381 31.818 31.700 -0.439 0.000 0.786 117 E N -2.843 117.051 120.200 -0.510 0.000 3.203 117 E HA 0.147 4.657 4.350 0.266 0.000 0.200 117 E C 0.786 177.127 176.600 -0.430 0.000 1.089 117 E CA 0.187 56.259 56.400 -0.548 0.000 1.430 117 E CB -0.419 28.828 29.700 -0.755 0.000 1.328 117 E HN -0.092 nan 8.360 nan 0.000 0.580 118 F N 0.783 120.735 119.950 0.003 0.000 2.415 118 F HA 0.655 5.342 4.527 0.267 0.000 0.220 118 F C 1.590 177.425 175.800 0.058 0.000 0.876 118 F CA 0.270 58.300 58.000 0.051 0.000 1.067 118 F CB -0.718 38.319 39.000 0.060 0.000 2.152 118 F HN 0.228 nan 8.300 nan 0.000 0.651 119 G N -0.963 108.059 108.800 0.370 0.000 2.796 119 G HA2 0.317 4.437 3.960 0.266 0.000 0.226 119 G HA3 0.317 4.437 3.960 0.266 0.000 0.226 119 G C 0.551 175.555 174.900 0.174 0.000 1.381 119 G CA -0.137 45.124 45.100 0.268 0.000 0.867 119 G HN 1.918 nan 8.290 nan 0.000 0.552 120 G N -1.150 107.717 108.800 0.111 0.000 2.341 120 G HA2 -0.160 3.960 3.960 0.266 0.000 0.292 120 G HA3 -0.160 3.960 3.960 0.266 0.000 0.292 120 G C 0.638 175.534 174.900 -0.006 0.000 1.021 120 G CA 1.343 46.484 45.100 0.068 0.000 0.905 120 G HN 1.325 nan 8.290 nan 0.000 0.508 121 D N -0.427 119.962 120.400 -0.018 0.000 2.178 121 D HA -0.011 4.788 4.640 0.266 0.000 0.201 121 D C 2.590 178.646 176.300 -0.406 0.000 0.980 121 D CA 1.866 55.796 54.000 -0.118 0.000 0.842 121 D CB -0.032 40.772 40.800 0.007 0.000 0.948 121 D HN 0.625 nan 8.370 nan 0.000 0.472 122 T N -2.472 111.914 114.554 -0.280 0.000 3.188 122 T HA 0.392 4.901 4.350 0.266 0.000 0.250 122 T C 0.867 175.440 174.700 -0.212 0.000 1.077 122 T CA -0.258 61.672 62.100 -0.284 0.000 0.967 122 T CB 0.198 69.024 68.868 -0.070 0.000 1.006 122 T HN 0.052 nan 8.240 nan 0.000 0.552 123 A N 1.262 123.952 122.820 -0.217 0.000 3.175 123 A HA 0.581 5.061 4.320 0.266 0.000 0.289 123 A C -0.501 177.032 177.584 -0.086 0.000 1.429 123 A CA -0.911 51.127 52.037 0.003 0.000 1.155 123 A CB -0.783 18.351 19.000 0.223 0.000 1.169 123 A HN 0.553 nan 8.150 nan 0.000 0.574 124 Y N 0.424 120.743 120.300 0.031 0.000 2.457 124 Y HA 0.240 4.949 4.550 0.265 0.000 0.341 124 Y C 1.266 177.127 175.900 -0.066 0.000 1.240 124 Y CA 0.417 58.505 58.100 -0.020 0.000 1.437 124 Y CB 0.654 39.104 38.460 -0.015 0.000 1.328 124 Y HN 0.425 nan 8.280 nan 0.000 0.588 125 S N 1.448 117.179 115.700 0.051 0.000 2.601 125 S HA 0.055 4.685 4.470 0.266 0.000 0.271 125 S C -0.172 174.379 174.600 -0.081 0.000 1.305 125 S CA -0.680 57.475 58.200 -0.075 0.000 1.022 125 S CB 0.306 63.431 63.200 -0.126 0.000 0.940 125 S HN 0.770 nan 8.310 nan 0.000 0.525 126 D N 0.981 121.295 120.400 -0.144 0.000 2.737 126 D HA -0.167 4.633 4.640 0.266 0.000 0.233 126 D C -0.483 175.690 176.300 -0.212 0.000 1.155 126 D CA 0.934 54.824 54.000 -0.183 0.000 0.667 126 D CB -0.773 39.927 40.800 -0.168 0.000 1.060 126 D HN 0.591 nan 8.370 nan 0.000 0.427 127 D N -0.997 119.318 120.400 -0.142 0.000 3.018 127 D HA 0.281 5.081 4.640 0.266 0.000 0.331 127 D C 0.775 177.066 176.300 -0.016 0.000 1.334 127 D CA -0.606 53.333 54.000 -0.100 0.000 0.900 127 D CB -0.140 40.718 40.800 0.097 0.000 1.059 127 D HN 0.003 nan 8.370 nan 0.000 0.498 128 F N -0.651 119.193 119.950 -0.176 0.000 2.306 128 F HA -0.388 4.298 4.527 0.265 0.000 0.519 128 F C 1.103 176.640 175.800 -0.438 0.000 0.600 128 F CA 1.185 58.946 58.000 -0.398 0.000 0.893 128 F CB -1.367 37.452 39.000 -0.302 0.000 3.425 128 F HN 0.135 nan 8.300 nan 0.000 0.200 129 F N -0.065 120.026 119.950 0.235 0.000 2.721 129 F HA 0.283 4.967 4.527 0.262 0.000 0.301 129 F C 1.650 177.526 175.800 0.128 0.000 1.096 129 F CA 0.646 58.720 58.000 0.123 0.000 1.308 129 F CB -0.037 38.999 39.000 0.061 0.000 1.086 129 F HN 0.173 nan 8.300 nan 0.000 0.587 130 V N -2.653 117.431 119.914 0.283 0.000 3.649 130 V HA 0.626 4.906 4.120 0.266 0.000 0.275 130 V C 0.787 177.025 176.094 0.241 0.000 1.281 130 V CA 0.829 63.287 62.300 0.264 0.000 1.143 130 V CB -0.575 31.390 31.823 0.238 0.000 0.892 130 V HN 0.139 nan 8.190 nan 0.000 0.441 131 G N -0.279 108.591 108.800 0.117 0.000 2.815 131 G HA2 0.475 4.595 3.960 0.266 0.000 0.305 131 G HA3 0.475 4.595 3.960 0.266 0.000 0.305 131 G C -1.216 173.545 174.900 -0.230 0.000 1.277 131 G CA -1.381 43.681 45.100 -0.064 0.000 0.795 131 G HN 0.179 nan 8.290 nan 0.000 0.528 132 R N -0.144 120.085 120.500 -0.452 0.000 2.401 132 R HA 0.434 4.934 4.340 0.266 0.000 0.299 132 R C -0.118 176.005 176.300 -0.294 0.000 1.064 132 R CA -0.009 55.781 56.100 -0.517 0.000 1.000 132 R CB 0.822 30.739 30.300 -0.638 0.000 0.973 132 R HN 0.532 nan 8.270 nan 0.000 0.438 133 V N -0.635 119.135 119.914 -0.240 0.000 3.040 133 V HA 0.783 5.062 4.120 0.266 0.000 0.312 133 V C 0.216 176.203 176.094 -0.178 0.000 1.115 133 V CA -1.153 61.028 62.300 -0.198 0.000 0.998 133 V CB 1.977 33.684 31.823 -0.195 0.000 1.042 133 V HN 0.761 nan 8.190 nan 0.000 0.433 134 G N 0.127 108.831 108.800 -0.161 0.000 2.400 134 G HA2 0.587 4.706 3.960 0.266 0.000 0.301 134 G HA3 0.587 4.706 3.960 0.266 0.000 0.301 134 G C 0.773 175.584 174.900 -0.147 0.000 1.154 134 G CA -0.168 44.845 45.100 -0.145 0.000 0.852 134 G HN 2.443 nan 8.290 nan 0.000 0.511 135 G N -0.861 107.804 108.800 -0.225 0.000 2.351 135 G HA2 0.134 4.253 3.960 0.266 0.000 0.297 135 G HA3 0.134 4.253 3.960 0.266 0.000 0.297 135 G C 0.046 174.877 174.900 -0.115 0.000 1.054 135 G CA 0.290 45.250 45.100 -0.234 0.000 1.123 135 G HN 1.906 nan 8.290 nan 0.000 0.512 136 V N -2.088 117.686 119.914 -0.234 0.000 2.448 136 V HA 0.931 5.210 4.120 0.266 0.000 0.295 136 V C 0.398 176.522 176.094 0.050 0.000 1.025 136 V CA -0.793 61.503 62.300 -0.007 0.000 0.859 136 V CB 1.749 33.560 31.823 -0.019 0.000 0.988 136 V HN 1.719 nan 8.190 nan 0.000 0.431 137 A N 3.523 126.535 122.820 0.320 0.000 2.260 137 A HA 0.754 5.234 4.320 0.266 0.000 0.308 137 A C 0.362 178.077 177.584 0.218 0.000 1.254 137 A CA -0.321 51.900 52.037 0.306 0.000 0.874 137 A CB 0.294 19.602 19.000 0.513 0.000 1.153 137 A HN 0.981 nan 8.150 nan 0.000 0.527 138 T N 2.755 117.284 114.554 -0.043 0.000 2.791 138 T HA 0.414 4.923 4.350 0.266 0.000 0.288 138 T C -0.991 173.785 174.700 0.126 0.000 0.999 138 T CA -0.069 62.060 62.100 0.048 0.000 0.952 138 T CB 0.487 69.316 68.868 -0.065 0.000 0.938 138 T HN 0.508 nan 8.240 nan 0.000 0.444 139 Y N 3.701 124.114 120.300 0.188 0.000 2.330 139 Y HA 0.643 5.354 4.550 0.268 0.000 0.336 139 Y C -0.091 175.804 175.900 -0.008 0.000 1.036 139 Y CA -1.093 57.126 58.100 0.197 0.000 1.125 139 Y CB 0.809 39.443 38.460 0.290 0.000 1.194 139 Y HN 0.521 nan 8.280 nan 0.000 0.469 140 R N 4.644 124.637 120.500 -0.844 0.000 2.750 140 R HA 0.387 4.887 4.340 0.266 0.000 0.281 140 R C -1.441 174.168 176.300 -1.152 0.000 0.972 140 R CA -1.113 54.476 56.100 -0.851 0.000 0.912 140 R CB 1.994 32.048 30.300 -0.409 0.000 1.187 140 R HN 0.733 nan 8.270 nan 0.000 0.464 141 N N 0.615 118.657 118.700 -1.097 0.000 2.352 141 N HA 0.226 5.125 4.740 0.266 0.000 0.291 141 N C -1.507 173.696 175.510 -0.512 0.000 1.040 141 N CA -0.219 52.274 53.050 -0.929 0.000 0.864 141 N CB 2.145 39.813 38.487 -1.364 0.000 1.440 141 N HN 0.395 nan 8.380 nan 0.000 0.483 142 S N 2.149 117.661 115.700 -0.314 0.000 2.462 142 S HA 0.304 4.934 4.470 0.266 0.000 0.294 142 S C -0.120 174.451 174.600 -0.049 0.000 1.144 142 S CA -0.522 57.592 58.200 -0.143 0.000 1.088 142 S CB 0.507 63.642 63.200 -0.109 0.000 1.009 142 S HN 0.698 nan 8.310 nan 0.000 0.484 143 N N 1.929 120.656 118.700 0.046 0.000 2.714 143 N HA -0.216 4.683 4.740 0.266 0.000 0.253 143 N C -0.157 175.504 175.510 0.252 0.000 1.024 143 N CA 0.433 53.569 53.050 0.142 0.000 0.726 143 N CB -1.625 36.924 38.487 0.103 0.000 0.908 143 N HN 0.823 nan 8.380 nan 0.000 0.542 144 F N 0.192 120.209 119.950 0.111 0.000 2.667 144 F HA -0.347 4.341 4.527 0.268 0.000 0.195 144 F C 0.118 176.094 175.800 0.294 0.000 1.054 144 F CA 1.459 59.566 58.000 0.179 0.000 0.827 144 F CB -1.415 37.741 39.000 0.259 0.000 0.671 144 F HN 0.345 nan 8.300 nan 0.000 0.845 145 F N -0.650 119.333 119.950 0.056 0.000 2.844 145 F HA -0.178 4.510 4.527 0.269 0.000 0.288 145 F C 1.461 177.307 175.800 0.076 0.000 0.732 145 F CA 1.000 59.014 58.000 0.023 0.000 1.378 145 F CB -1.579 37.400 39.000 -0.035 0.000 1.597 145 F HN 0.830 nan 8.300 nan 0.000 0.376 146 G N -0.390 108.533 108.800 0.205 0.000 2.179 146 G HA2 -0.346 3.774 3.960 0.266 0.000 0.260 146 G HA3 -0.346 3.774 3.960 0.266 0.000 0.260 146 G C 0.882 175.900 174.900 0.197 0.000 0.977 146 G CA 0.370 45.567 45.100 0.161 0.000 0.641 146 G HN 0.533 nan 8.290 nan 0.000 0.533 147 L N -0.726 120.675 121.223 0.297 0.000 2.249 147 L HA 0.258 4.757 4.340 0.266 0.000 0.207 147 L C 0.780 177.787 176.870 0.228 0.000 1.090 147 L CA 0.805 55.811 54.840 0.277 0.000 0.802 147 L CB 0.106 42.397 42.059 0.386 0.000 0.947 147 L HN 0.148 nan 8.230 nan 0.000 0.453 148 V N -0.180 119.898 119.914 0.273 0.000 2.483 148 V HA 0.268 4.547 4.120 0.266 0.000 0.297 148 V C -0.915 175.308 176.094 0.216 0.000 1.027 148 V CA -0.978 61.452 62.300 0.216 0.000 0.855 148 V CB 1.853 33.792 31.823 0.194 0.000 0.995 148 V HN -0.030 nan 8.190 nan 0.000 0.424 149 D N 3.385 123.894 120.400 0.181 0.000 2.390 149 D HA 0.457 5.256 4.640 0.266 0.000 0.249 149 D C 1.218 177.581 176.300 0.104 0.000 1.144 149 D CA 1.762 55.843 54.000 0.135 0.000 0.880 149 D CB 1.491 42.361 40.800 0.117 0.000 1.182 149 D HN 0.996 nan 8.370 nan 0.000 0.451 150 G N 1.996 110.799 108.800 0.003 0.000 2.179 150 G HA2 -0.274 3.846 3.960 0.266 0.000 0.260 150 G HA3 -0.274 3.846 3.960 0.266 0.000 0.260 150 G C 0.174 174.998 174.900 -0.127 0.000 0.977 150 G CA 0.194 45.184 45.100 -0.184 0.000 0.641 150 G HN 0.475 nan 8.290 nan 0.000 0.533 151 L N 1.992 123.311 121.223 0.160 0.000 2.264 151 L HA 0.653 5.152 4.340 0.266 0.000 0.287 151 L C -0.544 176.485 176.870 0.264 0.000 1.039 151 L CA -1.078 53.961 54.840 0.332 0.000 0.829 151 L CB 0.600 42.910 42.059 0.417 0.000 1.211 151 L HN 0.184 nan 8.230 nan 0.000 0.427 152 N N 5.189 124.019 118.700 0.215 0.000 2.272 152 N HA 0.592 5.492 4.740 0.266 0.000 0.305 152 N C -1.043 174.614 175.510 0.245 0.000 1.103 152 N CA -0.245 52.892 53.050 0.145 0.000 0.791 152 N CB 2.204 40.700 38.487 0.016 0.000 1.356 152 N HN 0.478 nan 8.380 nan 0.000 0.486 153 F N -0.939 119.007 119.950 -0.007 0.000 2.650 153 F HA 0.937 5.629 4.527 0.275 0.000 0.320 153 F C -1.369 174.403 175.800 -0.047 0.000 1.091 153 F CA -1.330 56.677 58.000 0.012 0.000 0.962 153 F CB 1.337 40.382 39.000 0.075 0.000 1.363 153 F HN 0.510 nan 8.300 nan 0.000 0.482 154 A N 1.402 124.231 122.820 0.016 0.000 2.513 154 A HA 0.639 5.119 4.320 0.266 0.000 0.296 154 A C -2.169 175.491 177.584 0.127 0.000 1.052 154 A CA -0.512 51.470 52.037 -0.091 0.000 0.714 154 A CB 1.244 20.180 19.000 -0.106 0.000 1.279 154 A HN 1.658 nan 8.150 nan 0.000 0.397 155 V N 2.075 122.111 119.914 0.204 0.000 2.581 155 V HA 0.826 5.106 4.120 0.266 0.000 0.303 155 V C -0.465 175.708 176.094 0.132 0.000 1.041 155 V CA -0.265 62.136 62.300 0.169 0.000 0.907 155 V CB 1.611 33.574 31.823 0.234 0.000 0.994 155 V HN 1.035 nan 8.190 nan 0.000 0.442 156 Q N 4.399 124.186 119.800 -0.022 0.000 2.289 156 Q HA 0.474 4.974 4.340 0.266 0.000 0.270 156 Q C -2.247 173.745 176.000 -0.012 0.000 1.038 156 Q CA -0.638 55.219 55.803 0.089 0.000 0.812 156 Q CB 2.333 31.163 28.738 0.153 0.000 1.300 156 Q HN 0.823 nan 8.270 nan 0.000 0.427 157 Y N 2.494 122.949 120.300 0.259 0.000 2.331 157 Y HA 0.433 5.141 4.550 0.262 0.000 0.338 157 Y C -0.449 175.600 175.900 0.247 0.000 0.992 157 Y CA -0.962 57.292 58.100 0.257 0.000 1.121 157 Y CB 1.468 40.061 38.460 0.223 0.000 1.184 157 Y HN 0.488 nan 8.280 nan 0.000 0.469 158 L N 4.034 125.471 121.223 0.356 0.000 2.276 158 L HA 0.665 5.164 4.340 0.266 0.000 0.286 158 L C 0.430 177.398 176.870 0.163 0.000 1.024 158 L CA -0.205 54.747 54.840 0.185 0.000 0.826 158 L CB 0.418 42.465 42.059 -0.020 0.000 1.211 158 L HN 0.744 nan 8.230 nan 0.000 0.422 159 G N 3.644 112.541 108.800 0.161 0.000 2.554 159 G HA2 0.084 4.203 3.960 0.266 0.000 0.238 159 G HA3 0.084 4.203 3.960 0.266 0.000 0.238 159 G C -0.416 174.530 174.900 0.076 0.000 1.259 159 G CA -0.581 44.604 45.100 0.142 0.000 0.843 159 G HN 0.858 nan 8.290 nan 0.000 0.582 160 K N 1.055 121.498 120.400 0.072 0.000 2.447 160 K HA 0.033 4.513 4.320 0.266 0.000 0.281 160 K C -0.589 176.020 176.600 0.016 0.000 1.031 160 K CA 0.002 56.314 56.287 0.042 0.000 1.019 160 K CB 0.205 32.733 32.500 0.046 0.000 0.918 160 K HN 0.378 nan 8.250 nan 0.000 0.476 161 N N 4.653 123.341 118.700 -0.019 0.000 2.682 161 N HA 0.093 4.992 4.740 0.266 0.000 0.252 161 N C -1.486 173.996 175.510 -0.045 0.000 1.081 161 N CA -0.420 52.607 53.050 -0.039 0.000 0.844 161 N CB 1.572 40.012 38.487 -0.078 0.000 1.167 161 N HN 0.611 nan 8.380 nan 0.000 0.523 162 E N 2.039 122.225 120.200 -0.023 0.000 1.998 162 E HA 0.193 4.702 4.350 0.266 0.000 0.257 162 E C 0.194 176.780 176.600 -0.023 0.000 1.038 162 E CA -0.196 56.192 56.400 -0.020 0.000 0.869 162 E CB 1.097 30.794 29.700 -0.005 0.000 1.135 162 E HN 0.252 nan 8.360 nan 0.000 0.430 163 R N 1.056 121.534 120.500 -0.036 0.000 2.519 163 R HA 0.185 4.684 4.340 0.266 0.000 0.244 163 R C 0.691 176.975 176.300 -0.027 0.000 1.241 163 R CA -0.789 55.290 56.100 -0.035 0.000 1.120 163 R CB 0.523 30.792 30.300 -0.051 0.000 1.333 163 R HN 0.273 nan 8.270 nan 0.000 0.587 164 D N 0.391 120.774 120.400 -0.028 0.000 2.149 164 D HA -0.052 4.748 4.640 0.266 0.000 0.201 164 D C 0.230 176.515 176.300 -0.025 0.000 0.972 164 D CA 1.384 55.370 54.000 -0.023 0.000 0.835 164 D CB 0.018 40.803 40.800 -0.025 0.000 0.966 164 D HN 0.361 nan 8.370 nan 0.000 0.476 165 T N 0.058 114.591 114.554 -0.034 0.000 2.922 165 T HA 0.431 4.941 4.350 0.266 0.000 0.285 165 T C 1.207 175.896 174.700 -0.020 0.000 1.005 165 T CA -0.278 61.800 62.100 -0.037 0.000 1.061 165 T CB 2.062 70.895 68.868 -0.058 0.000 1.007 165 T HN -0.045 nan 8.240 nan 0.000 0.502 166 A N 2.066 124.884 122.820 -0.003 0.000 1.929 166 A HA -0.005 4.474 4.320 0.266 0.000 0.216 166 A C 2.209 179.852 177.584 0.099 0.000 1.176 166 A CA 1.163 53.240 52.037 0.067 0.000 0.628 166 A CB -0.449 18.605 19.000 0.090 0.000 0.816 166 A HN 0.668 nan 8.150 nan 0.000 0.444 167 R N 0.010 120.489 120.500 -0.035 0.000 2.120 167 R HA -0.027 4.473 4.340 0.266 0.000 0.234 167 R C 1.317 177.574 176.300 -0.072 0.000 1.123 167 R CA 1.424 57.463 56.100 -0.102 0.000 0.975 167 R CB -0.210 29.980 30.300 -0.182 0.000 0.866 167 R HN 0.305 nan 8.270 nan 0.000 0.446 168 R N 0.018 120.468 120.500 -0.084 0.000 2.427 168 R HA 0.324 4.823 4.340 0.266 0.000 0.262 168 R C -0.149 176.061 176.300 -0.150 0.000 0.943 168 R CA 0.007 56.033 56.100 -0.123 0.000 1.081 168 R CB 0.540 30.777 30.300 -0.106 0.000 1.166 168 R HN 0.065 nan 8.270 nan 0.000 0.534 169 S N 1.824 117.441 115.700 -0.139 0.000 2.758 169 S HA 0.506 5.136 4.470 0.266 0.000 0.292 169 S C -0.066 174.346 174.600 -0.313 0.000 1.131 169 S CA -0.672 57.434 58.200 -0.156 0.000 0.997 169 S CB 1.638 64.798 63.200 -0.067 0.000 1.111 169 S HN 0.469 nan 8.310 nan 0.000 0.552 170 N N -0.587 117.981 118.700 -0.221 0.000 3.993 170 N HA 0.156 5.056 4.740 0.266 0.000 0.204 170 N C -0.578 174.930 175.510 -0.002 0.000 1.071 170 N CA -0.731 52.194 53.050 -0.209 0.000 1.076 170 N CB 0.426 38.616 38.487 -0.496 0.000 1.644 170 N HN 0.656 nan 8.380 nan 0.000 0.650 171 G N 0.333 109.208 108.800 0.125 0.000 2.509 171 G HA2 0.289 4.408 3.960 0.266 0.000 0.269 171 G HA3 0.289 4.408 3.960 0.266 0.000 0.269 171 G C -0.511 174.452 174.900 0.104 0.000 1.416 171 G CA -0.356 44.799 45.100 0.091 0.000 1.052 171 G HN 0.670 nan 8.290 nan 0.000 0.542 172 D N -0.156 120.304 120.400 0.101 0.000 2.345 172 D HA 0.505 5.304 4.640 0.266 0.000 0.247 172 D C 0.364 176.756 176.300 0.154 0.000 1.108 172 D CA 0.647 54.724 54.000 0.127 0.000 0.894 172 D CB 1.492 42.365 40.800 0.122 0.000 1.203 172 D HN 0.586 nan 8.370 nan 0.000 0.430 173 G N -0.237 108.692 108.800 0.215 0.000 2.673 173 G HA2 0.489 4.608 3.960 0.266 0.000 0.292 173 G HA3 0.489 4.608 3.960 0.266 0.000 0.292 173 G C -1.248 173.873 174.900 0.369 0.000 1.450 173 G CA -0.447 44.829 45.100 0.293 0.000 0.837 173 G HN 0.322 nan 8.290 nan 0.000 0.505 174 V N -0.572 119.479 119.914 0.229 0.000 3.019 174 V HA 1.034 5.313 4.120 0.266 0.000 0.317 174 V C 0.757 176.702 176.094 -0.248 0.000 1.094 174 V CA 0.277 62.576 62.300 -0.001 0.000 1.000 174 V CB 1.899 33.651 31.823 -0.118 0.000 1.060 174 V HN 1.592 nan 8.190 nan 0.000 0.443 175 G N -0.478 108.110 108.800 -0.354 0.000 2.576 175 G HA2 0.731 4.850 3.960 0.266 0.000 0.290 175 G HA3 0.731 4.850 3.960 0.266 0.000 0.290 175 G C -0.836 173.936 174.900 -0.213 0.000 1.442 175 G CA 0.090 44.881 45.100 -0.514 0.000 0.792 175 G HN 1.202 nan 8.290 nan 0.000 0.491 176 G N -1.252 107.480 108.800 -0.113 0.000 2.600 176 G HA2 0.903 5.022 3.960 0.266 0.000 0.293 176 G HA3 0.903 5.022 3.960 0.266 0.000 0.293 176 G C -0.831 174.103 174.900 0.056 0.000 1.408 176 G CA 0.454 45.565 45.100 0.019 0.000 0.782 176 G HN 1.987 nan 8.290 nan 0.000 0.482 177 S N -1.077 114.686 115.700 0.105 0.000 2.543 177 S HA 0.667 5.297 4.470 0.266 0.000 0.273 177 S C -1.285 173.408 174.600 0.155 0.000 1.152 177 S CA -0.732 57.529 58.200 0.101 0.000 0.910 177 S CB 1.298 64.534 63.200 0.059 0.000 1.105 177 S HN 0.764 nan 8.310 nan 0.000 0.465 178 I N 3.043 123.699 120.570 0.142 0.000 2.418 178 I HA 0.574 4.903 4.170 0.266 0.000 0.287 178 I C -0.165 176.041 176.117 0.148 0.000 1.008 178 I CA -0.524 60.884 61.300 0.180 0.000 1.104 178 I CB 2.091 40.182 38.000 0.152 0.000 1.264 178 I HN 0.862 nan 8.210 nan 0.000 0.438 179 S N 6.159 121.959 115.700 0.168 0.000 2.532 179 S HA 0.568 5.197 4.470 0.266 0.000 0.299 179 S C -1.308 173.432 174.600 0.233 0.000 1.105 179 S CA -0.635 57.666 58.200 0.168 0.000 1.018 179 S CB 1.645 64.915 63.200 0.117 0.000 1.021 179 S HN 0.519 nan 8.310 nan 0.000 0.483 180 Y N 1.917 122.295 120.300 0.130 0.000 2.341 180 Y HA 0.574 5.284 4.550 0.268 0.000 0.338 180 Y C -0.663 175.336 175.900 0.165 0.000 0.965 180 Y CA -0.518 57.662 58.100 0.134 0.000 1.108 180 Y CB 1.557 40.081 38.460 0.105 0.000 1.180 180 Y HN 0.831 nan 8.280 nan 0.000 0.458 181 E N 5.970 125.898 120.200 -0.453 0.000 2.224 181 E HA 0.198 4.708 4.350 0.266 0.000 0.265 181 E C -2.139 174.250 176.600 -0.350 0.000 0.878 181 E CA -0.987 55.277 56.400 -0.227 0.000 0.759 181 E CB 2.568 32.205 29.700 -0.106 0.000 1.164 181 E HN 0.611 nan 8.360 nan 0.000 0.414 182 Y N 2.745 122.948 120.300 -0.163 0.000 2.445 182 Y HA 0.146 4.855 4.550 0.265 0.000 0.332 182 Y C -0.633 175.347 175.900 0.133 0.000 1.037 182 Y CA -0.583 57.496 58.100 -0.036 0.000 1.296 182 Y CB 0.631 39.184 38.460 0.156 0.000 1.099 182 Y HN 0.756 nan 8.280 nan 0.000 0.496 183 E N 4.787 124.777 120.200 -0.349 0.000 2.689 183 E HA -0.197 4.312 4.350 0.266 0.000 0.165 183 E C 0.933 177.531 176.600 -0.003 0.000 1.609 183 E CA 1.105 57.322 56.400 -0.306 0.000 0.674 183 E CB -1.088 28.235 29.700 -0.627 0.000 1.103 183 E HN 1.491 nan 8.360 nan 0.000 0.373 184 G N 1.536 110.251 108.800 -0.141 0.000 2.304 184 G HA2 -0.349 3.770 3.960 0.266 0.000 0.252 184 G HA3 -0.349 3.770 3.960 0.266 0.000 0.252 184 G C 0.064 174.693 174.900 -0.452 0.000 1.014 184 G CA 0.458 45.321 45.100 -0.394 0.000 0.619 184 G HN 0.404 nan 8.290 nan 0.000 0.525 185 F N 0.921 120.870 119.950 -0.001 0.000 2.470 185 F HA 0.664 5.350 4.527 0.266 0.000 0.329 185 F C 0.837 176.657 175.800 0.033 0.000 1.072 185 F CA 0.042 58.092 58.000 0.082 0.000 0.989 185 F CB 2.324 41.444 39.000 0.200 0.000 1.193 185 F HN 0.328 nan 8.300 nan 0.000 0.481 186 G N 2.556 111.491 108.800 0.225 0.000 2.753 186 G HA2 0.595 4.715 3.960 0.266 0.000 0.295 186 G HA3 0.595 4.715 3.960 0.266 0.000 0.295 186 G C -2.145 172.973 174.900 0.364 0.000 1.437 186 G CA -0.469 44.763 45.100 0.220 0.000 1.094 186 G HN 0.684 nan 8.290 nan 0.000 0.540 187 I N 2.100 122.888 120.570 0.363 0.000 2.509 187 I HA 0.723 5.053 4.170 0.266 0.000 0.293 187 I C -0.967 175.286 176.117 0.226 0.000 1.020 187 I CA -1.029 60.457 61.300 0.310 0.000 1.088 187 I CB 2.137 40.284 38.000 0.245 0.000 1.267 187 I HN 0.274 nan 8.210 nan 0.000 0.430 188 V N 5.424 125.394 119.914 0.092 0.000 2.841 188 V HA 0.781 5.061 4.120 0.266 0.000 0.310 188 V C -0.011 176.084 176.094 0.001 0.000 1.090 188 V CA -0.564 61.720 62.300 -0.027 0.000 0.930 188 V CB 1.689 33.319 31.823 -0.323 0.000 1.014 188 V HN 0.865 nan 8.190 nan 0.000 0.425 189 G N 1.705 110.531 108.800 0.043 0.000 2.643 189 G HA2 0.843 4.963 3.960 0.266 0.000 0.305 189 G HA3 0.843 4.963 3.960 0.266 0.000 0.305 189 G C -0.960 173.996 174.900 0.094 0.000 1.387 189 G CA -0.220 44.933 45.100 0.088 0.000 0.982 189 G HN 1.245 nan 8.290 nan 0.000 0.501 190 A N 1.408 124.312 122.820 0.141 0.000 2.486 190 A HA 0.870 5.350 4.320 0.266 0.000 0.300 190 A C -1.887 175.840 177.584 0.238 0.000 1.048 190 A CA -0.730 51.386 52.037 0.132 0.000 0.696 190 A CB 1.897 20.937 19.000 0.067 0.000 1.278 190 A HN 1.476 nan 8.150 nan 0.000 0.405 191 Y N 0.287 120.589 120.300 0.003 0.000 2.581 191 Y HA 0.639 5.348 4.550 0.266 0.000 0.337 191 Y C -0.174 175.587 175.900 -0.232 0.000 1.108 191 Y CA 0.173 58.267 58.100 -0.010 0.000 1.033 191 Y CB 2.017 40.480 38.460 0.004 0.000 1.318 191 Y HN 1.373 nan 8.280 nan 0.000 0.459 192 G N 1.860 109.952 108.800 -1.180 0.000 2.732 192 G HA2 0.727 4.847 3.960 0.266 0.000 0.296 192 G HA3 0.727 4.847 3.960 0.266 0.000 0.296 192 G C -2.296 172.059 174.900 -0.909 0.000 1.448 192 G CA -0.273 44.068 45.100 -1.265 0.000 0.911 192 G HN 1.102 nan 8.290 nan 0.000 0.528 193 A N -0.287 122.292 122.820 -0.401 0.000 2.475 193 A HA 1.090 5.569 4.320 0.266 0.000 0.301 193 A C -0.256 177.404 177.584 0.126 0.000 1.059 193 A CA -0.015 51.959 52.037 -0.106 0.000 0.710 193 A CB 1.836 20.798 19.000 -0.062 0.000 1.288 193 A HN 2.479 nan 8.150 nan 0.000 0.408 194 A N 1.076 123.889 122.820 -0.012 0.000 2.606 194 A HA 0.705 5.184 4.320 0.266 0.000 0.293 194 A C -1.466 176.080 177.584 -0.063 0.000 1.082 194 A CA -0.686 51.361 52.037 0.018 0.000 0.685 194 A CB 0.930 19.963 19.000 0.055 0.000 1.284 194 A HN 0.703 nan 8.150 nan 0.000 0.408 195 D N 1.257 121.673 120.400 0.027 0.000 2.414 195 D HA 0.310 5.109 4.640 0.266 0.000 0.242 195 D C 0.078 176.406 176.300 0.046 0.000 1.129 195 D CA 0.477 54.489 54.000 0.020 0.000 0.885 195 D CB 0.647 41.474 40.800 0.045 0.000 1.198 195 D HN 0.418 nan 8.370 nan 0.000 0.437 196 R N 0.549 121.052 120.500 0.005 0.000 2.404 196 R HA 0.333 4.832 4.340 0.266 0.000 0.291 196 R C 0.572 176.888 176.300 0.025 0.000 1.025 196 R CA -0.659 55.457 56.100 0.027 0.000 0.991 196 R CB 0.786 31.048 30.300 -0.063 0.000 1.053 196 R HN 0.429 nan 8.270 nan 0.000 0.479 197 T N -0.556 114.015 114.554 0.030 0.000 2.766 197 T HA 0.041 4.551 4.350 0.266 0.000 0.295 197 T C 1.115 175.827 174.700 0.020 0.000 1.024 197 T CA -0.782 61.331 62.100 0.022 0.000 1.018 197 T CB 0.588 69.464 68.868 0.014 0.000 1.002 197 T HN 0.414 nan 8.240 nan 0.000 0.532 198 N N 0.105 118.817 118.700 0.020 0.000 2.069 198 N HA -0.098 4.801 4.740 0.266 0.000 0.191 198 N C 1.684 177.211 175.510 0.028 0.000 1.031 198 N CA 0.743 53.805 53.050 0.021 0.000 0.852 198 N CB -0.830 37.668 38.487 0.017 0.000 1.018 198 N HN 0.516 nan 8.380 nan 0.000 0.423 199 L N 1.800 123.040 121.223 0.029 0.000 2.127 199 L HA -0.148 4.352 4.340 0.266 0.000 0.211 199 L C 2.057 178.967 176.870 0.068 0.000 1.089 199 L CA 1.599 56.461 54.840 0.037 0.000 0.757 199 L CB -0.676 41.399 42.059 0.028 0.000 0.899 199 L HN 0.190 nan 8.230 nan 0.000 0.434 200 Q N -0.882 118.965 119.800 0.078 0.000 2.123 200 Q HA -0.162 4.338 4.340 0.266 0.000 0.199 200 Q C 1.995 178.063 176.000 0.112 0.000 0.966 200 Q CA 1.632 57.518 55.803 0.139 0.000 0.845 200 Q CB -0.030 28.735 28.738 0.044 0.000 0.907 200 Q HN 0.639 nan 8.270 nan 0.000 0.439 201 E N 0.348 120.580 120.200 0.053 0.000 2.208 201 E HA -0.077 4.433 4.350 0.266 0.000 0.193 201 E C 1.591 178.222 176.600 0.052 0.000 0.988 201 E CA 0.664 57.090 56.400 0.043 0.000 0.828 201 E CB 0.022 29.735 29.700 0.021 0.000 0.763 201 E HN 0.253 nan 8.360 nan 0.000 0.478 202 A N 1.303 124.153 122.820 0.050 0.000 2.239 202 A HA -0.072 4.407 4.320 0.266 0.000 0.209 202 A C 0.963 178.574 177.584 0.046 0.000 1.171 202 A CA 0.407 52.469 52.037 0.041 0.000 0.768 202 A CB -0.004 19.015 19.000 0.031 0.000 0.790 202 A HN 0.056 nan 8.150 nan 0.000 0.478 203 Q N -0.483 119.359 119.800 0.070 0.000 2.354 203 Q HA 0.209 4.709 4.340 0.266 0.000 0.244 203 Q C -1.685 174.348 176.000 0.054 0.000 0.969 203 Q CA -1.744 54.098 55.803 0.066 0.000 0.885 203 Q CB 0.270 29.075 28.738 0.110 0.000 1.241 203 Q HN 0.147 nan 8.270 nan 0.000 0.461 204 P HA -0.016 nan 4.420 nan 0.000 0.217 204 P C -0.015 177.305 177.300 0.033 0.000 1.151 204 P CA 1.026 64.142 63.100 0.027 0.000 0.828 204 P CB 0.328 32.035 31.700 0.013 0.000 0.788 205 L N -0.496 120.747 121.223 0.033 0.000 2.289 205 L HA 0.617 5.117 4.340 0.266 0.000 0.285 205 L C 0.492 177.420 176.870 0.096 0.000 1.049 205 L CA -0.365 54.499 54.840 0.040 0.000 0.804 205 L CB 0.751 42.811 42.059 0.001 0.000 1.195 205 L HN 0.122 nan 8.230 nan 0.000 0.428 206 G N 2.308 111.165 108.800 0.094 0.000 2.907 206 G HA2 -0.164 3.955 3.960 0.266 0.000 0.686 206 G HA3 -0.164 3.955 3.960 0.266 0.000 0.686 206 G C -1.431 173.518 174.900 0.082 0.000 1.115 206 G CA -0.899 44.275 45.100 0.123 0.000 0.760 206 G HN 0.636 nan 8.290 nan 0.000 0.620 207 N N 0.693 119.425 118.700 0.053 0.000 2.454 207 N HA 0.856 5.755 4.740 0.266 0.000 0.291 207 N C 0.159 175.677 175.510 0.013 0.000 1.079 207 N CA 1.087 54.156 53.050 0.032 0.000 0.893 207 N CB 1.817 40.322 38.487 0.030 0.000 1.512 207 N HN 2.167 nan 8.380 nan 0.000 0.497 208 G N 1.647 110.448 108.800 0.001 0.000 2.352 208 G HA2 0.116 4.235 3.960 0.266 0.000 0.302 208 G HA3 0.116 4.235 3.960 0.266 0.000 0.302 208 G C -0.598 174.287 174.900 -0.026 0.000 1.370 208 G CA -0.586 44.507 45.100 -0.013 0.000 0.918 208 G HN 0.411 nan 8.290 nan 0.000 0.610 209 K N -0.798 119.586 120.400 -0.026 0.000 2.373 209 K HA 0.265 4.744 4.320 0.266 0.000 0.200 209 K C 0.296 176.868 176.600 -0.047 0.000 1.054 209 K CA 0.119 56.390 56.287 -0.027 0.000 1.065 209 K CB 0.909 33.404 32.500 -0.008 0.000 0.886 209 K HN 0.203 nan 8.250 nan 0.000 0.546 210 K N 1.196 121.557 120.400 -0.066 0.000 2.378 210 K HA 0.495 4.974 4.320 0.266 0.000 0.252 210 K C -1.671 174.828 176.600 -0.168 0.000 0.931 210 K CA -0.449 55.783 56.287 -0.092 0.000 0.794 210 K CB 1.963 34.438 32.500 -0.042 0.000 1.181 210 K HN 0.053 nan 8.250 nan 0.000 0.425 211 A N 3.412 126.053 122.820 -0.299 0.000 2.317 211 A HA 0.644 5.124 4.320 0.266 0.000 0.327 211 A C -1.119 176.256 177.584 -0.348 0.000 1.178 211 A CA -0.520 51.239 52.037 -0.464 0.000 0.817 211 A CB 0.670 19.017 19.000 -1.088 0.000 1.189 211 A HN 0.766 nan 8.150 nan 0.000 0.489 212 E N 0.949 121.007 120.200 -0.236 0.000 2.292 212 E HA 0.496 5.006 4.350 0.266 0.000 0.272 212 E C -1.495 175.034 176.600 -0.118 0.000 0.881 212 E CA -0.522 55.779 56.400 -0.166 0.000 0.754 212 E CB 2.340 32.046 29.700 0.010 0.000 1.201 212 E HN 0.685 nan 8.360 nan 0.000 0.425 213 Q N 2.990 122.691 119.800 -0.166 0.000 2.263 213 Q HA 0.362 4.862 4.340 0.266 0.000 0.266 213 Q C -1.457 174.530 176.000 -0.021 0.000 1.002 213 Q CA -0.812 54.947 55.803 -0.072 0.000 0.790 213 Q CB 2.067 30.822 28.738 0.030 0.000 1.272 213 Q HN 0.556 nan 8.270 nan 0.000 0.435 214 W N 1.468 122.756 121.300 -0.019 0.000 3.022 214 W HA 0.908 5.726 4.660 0.264 0.000 0.335 214 W C -1.870 174.671 176.519 0.037 0.000 1.133 214 W CA -1.091 56.298 57.345 0.073 0.000 1.219 214 W CB 1.075 30.711 29.460 0.293 0.000 1.409 214 W HN 0.690 nan 8.180 nan 0.000 0.507 215 A N 2.445 125.397 122.820 0.219 0.000 2.517 215 A HA 0.726 5.205 4.320 0.266 0.000 0.297 215 A C -0.707 176.989 177.584 0.187 0.000 1.050 215 A CA -0.546 51.502 52.037 0.017 0.000 0.694 215 A CB 1.469 20.404 19.000 -0.109 0.000 1.277 215 A HN 0.750 nan 8.150 nan 0.000 0.400 216 T N -0.513 114.171 114.554 0.217 0.000 2.885 216 T HA 0.838 5.347 4.350 0.266 0.000 0.285 216 T C 0.091 174.841 174.700 0.084 0.000 1.019 216 T CA -0.155 62.056 62.100 0.185 0.000 1.010 216 T CB 1.861 70.909 68.868 0.299 0.000 1.022 216 T HN 1.738 nan 8.240 nan 0.000 0.466 217 G N 1.148 109.940 108.800 -0.013 0.000 2.571 217 G HA2 0.684 4.804 3.960 0.266 0.000 0.304 217 G HA3 0.684 4.804 3.960 0.266 0.000 0.304 217 G C -1.854 173.174 174.900 0.214 0.000 1.314 217 G CA -0.919 44.175 45.100 -0.009 0.000 0.975 217 G HN 0.902 nan 8.290 nan 0.000 0.485 218 L N 1.139 122.577 121.223 0.360 0.000 2.470 218 L HA 0.697 5.196 4.340 0.266 0.000 0.268 218 L C -0.697 176.312 176.870 0.232 0.000 0.964 218 L CA -0.828 54.207 54.840 0.325 0.000 0.839 218 L CB 2.215 44.402 42.059 0.214 0.000 1.276 218 L HN 0.783 nan 8.230 nan 0.000 0.403 219 K N 2.861 123.315 120.400 0.090 0.000 2.502 219 K HA 0.445 4.925 4.320 0.266 0.000 0.257 219 K C -1.985 174.472 176.600 -0.239 0.000 0.938 219 K CA -0.865 55.279 56.287 -0.238 0.000 0.819 219 K CB 2.199 34.261 32.500 -0.728 0.000 1.333 219 K HN 0.342 nan 8.250 nan 0.000 0.434 220 Y N 1.916 121.909 120.300 -0.512 0.000 2.328 220 Y HA 0.373 5.084 4.550 0.268 0.000 0.333 220 Y C -1.575 173.952 175.900 -0.623 0.000 0.958 220 Y CA -0.805 56.891 58.100 -0.673 0.000 1.167 220 Y CB 1.619 39.663 38.460 -0.693 0.000 1.151 220 Y HN 0.840 nan 8.280 nan 0.000 0.470 221 D N 5.280 125.025 120.400 -1.093 0.000 2.454 221 D HA 0.706 5.506 4.640 0.266 0.000 0.247 221 D C -1.485 174.333 176.300 -0.802 0.000 1.129 221 D CA 0.045 53.576 54.000 -0.780 0.000 0.877 221 D CB 0.777 41.310 40.800 -0.445 0.000 1.082 221 D HN 0.841 nan 8.370 nan 0.000 0.537 222 A N 3.341 125.704 122.820 -0.762 0.000 2.583 222 A HA 0.459 4.939 4.320 0.266 0.000 0.300 222 A C -0.103 177.312 177.584 -0.283 0.000 0.966 222 A CA -0.502 51.233 52.037 -0.504 0.000 0.673 222 A CB 0.033 18.710 19.000 -0.537 0.000 1.297 222 A HN 0.573 nan 8.150 nan 0.000 0.418 223 N N 0.931 119.540 118.700 -0.152 0.000 2.815 223 N HA -0.206 4.693 4.740 0.266 0.000 0.249 223 N C 0.324 175.785 175.510 -0.081 0.000 1.114 223 N CA 0.620 53.639 53.050 -0.053 0.000 0.717 223 N CB -0.791 37.733 38.487 0.061 0.000 1.074 223 N HN 0.933 nan 8.380 nan 0.000 0.555 224 N N -1.700 116.878 118.700 -0.202 0.000 2.936 224 N HA -0.182 4.718 4.740 0.266 0.000 0.236 224 N C -0.637 174.665 175.510 -0.346 0.000 0.930 224 N CA 1.572 54.381 53.050 -0.401 0.000 0.966 224 N CB -0.981 37.091 38.487 -0.691 0.000 1.090 224 N HN 0.582 nan 8.380 nan 0.000 0.592 225 I N 0.393 120.916 120.570 -0.079 0.000 2.377 225 I HA 0.269 4.598 4.170 0.266 0.000 0.293 225 I C -0.357 175.764 176.117 0.008 0.000 0.987 225 I CA -0.803 60.550 61.300 0.088 0.000 1.185 225 I CB 1.223 39.358 38.000 0.225 0.000 1.341 225 I HN -0.033 nan 8.210 nan 0.000 0.455 226 Y N 7.325 127.593 120.300 -0.053 0.000 2.363 226 Y HA 0.592 5.301 4.550 0.266 0.000 0.325 226 Y C -1.311 174.580 175.900 -0.016 0.000 0.984 226 Y CA -0.591 57.452 58.100 -0.094 0.000 1.248 226 Y CB 1.047 39.436 38.460 -0.119 0.000 1.116 226 Y HN 0.373 nan 8.280 nan 0.000 0.470 227 L N 5.863 126.901 121.223 -0.309 0.000 2.356 227 L HA 0.947 5.446 4.340 0.266 0.000 0.277 227 L C -0.715 175.973 176.870 -0.303 0.000 0.996 227 L CA -0.952 53.799 54.840 -0.147 0.000 0.822 227 L CB 1.754 43.801 42.059 -0.019 0.000 1.256 227 L HN 0.715 nan 8.230 nan 0.000 0.413 228 A N 2.831 125.587 122.820 -0.106 0.000 2.549 228 A HA 0.955 5.434 4.320 0.266 0.000 0.297 228 A C -1.343 176.303 177.584 0.102 0.000 1.061 228 A CA -0.405 51.609 52.037 -0.038 0.000 0.690 228 A CB 2.049 21.046 19.000 -0.005 0.000 1.287 228 A HN 0.767 nan 8.150 nan 0.000 0.402 229 A N 1.627 124.533 122.820 0.143 0.000 2.455 229 A HA 0.799 5.279 4.320 0.266 0.000 0.300 229 A C -0.888 176.797 177.584 0.169 0.000 1.040 229 A CA -0.593 51.534 52.037 0.150 0.000 0.697 229 A CB 1.207 20.285 19.000 0.131 0.000 1.265 229 A HN 0.841 nan 8.150 nan 0.000 0.407 230 N N 0.032 118.815 118.700 0.139 0.000 2.258 230 N HA 0.602 5.501 4.740 0.266 0.000 0.299 230 N C -1.792 173.795 175.510 0.129 0.000 1.047 230 N CA -0.289 52.824 53.050 0.105 0.000 0.814 230 N CB 2.057 40.565 38.487 0.035 0.000 1.413 230 N HN 0.667 nan 8.380 nan 0.000 0.478 231 Y N 1.018 121.314 120.300 -0.008 0.000 2.373 231 Y HA 0.704 5.414 4.550 0.266 0.000 0.336 231 Y C -0.503 175.277 175.900 -0.200 0.000 0.979 231 Y CA -0.431 57.635 58.100 -0.056 0.000 1.080 231 Y CB 1.484 39.954 38.460 0.018 0.000 1.190 231 Y HN 0.563 nan 8.280 nan 0.000 0.446 232 G N 4.164 112.322 108.800 -1.071 0.000 2.684 232 G HA2 0.623 4.743 3.960 0.266 0.000 0.290 232 G HA3 0.623 4.743 3.960 0.266 0.000 0.290 232 G C -1.875 172.265 174.900 -1.268 0.000 1.425 232 G CA -0.953 43.437 45.100 -1.183 0.000 0.822 232 G HN 0.573 nan 8.290 nan 0.000 0.482 233 E N -1.099 118.301 120.200 -1.333 0.000 2.433 233 E HA 0.720 5.230 4.350 0.266 0.000 0.273 233 E C -0.989 175.332 176.600 -0.466 0.000 0.950 233 E CA -0.970 54.991 56.400 -0.733 0.000 0.796 233 E CB 2.698 32.132 29.700 -0.442 0.000 1.330 233 E HN 0.693 nan 8.360 nan 0.000 0.455 234 T N -0.960 113.478 114.554 -0.193 0.000 2.923 234 T HA 0.578 5.087 4.350 0.266 0.000 0.311 234 T C -0.960 173.731 174.700 -0.015 0.000 1.183 234 T CA -1.181 60.868 62.100 -0.084 0.000 1.020 234 T CB 1.426 70.260 68.868 -0.056 0.000 1.165 234 T HN 0.182 nan 8.240 nan 0.000 0.482 235 R N 2.763 123.257 120.500 -0.011 0.000 2.337 235 R HA 0.442 4.941 4.340 0.266 0.000 0.319 235 R C -0.223 176.042 176.300 -0.058 0.000 0.954 235 R CA -0.739 55.356 56.100 -0.008 0.000 0.840 235 R CB 0.467 30.776 30.300 0.015 0.000 1.164 235 R HN 0.894 nan 8.270 nan 0.000 0.472 236 N N 1.441 120.129 118.700 -0.020 0.000 2.725 236 N HA -0.244 4.655 4.740 0.266 0.000 0.251 236 N C 0.106 175.543 175.510 -0.122 0.000 1.031 236 N CA 1.204 54.232 53.050 -0.037 0.000 0.720 236 N CB -0.826 37.603 38.487 -0.095 0.000 0.930 236 N HN 0.769 nan 8.380 nan 0.000 0.543 237 A N -1.579 121.261 122.820 0.033 0.000 1.937 237 A HA 0.169 4.648 4.320 0.266 0.000 0.198 237 A C 0.765 178.562 177.584 0.356 0.000 1.635 237 A CA 0.469 52.580 52.037 0.125 0.000 1.111 237 A CB 0.304 19.305 19.000 0.001 0.000 1.165 237 A HN 0.188 nan 8.150 nan 0.000 0.460 238 T N 4.530 119.198 114.554 0.191 0.000 2.752 238 T HA 0.392 4.901 4.350 0.266 0.000 0.295 238 T C -2.687 171.972 174.700 -0.068 0.000 0.923 238 T CA -0.698 61.404 62.100 0.003 0.000 1.112 238 T CB 0.836 69.698 68.868 -0.010 0.000 0.884 238 T HN 0.240 nan 8.240 nan 0.000 0.525 239 P HA 0.333 nan 4.420 nan 0.000 0.276 239 P C -0.506 176.544 177.300 -0.416 0.000 1.235 239 P CA -0.342 62.416 63.100 -0.570 0.000 0.772 239 P CB 0.408 31.740 31.700 -0.613 0.000 0.871 240 I N -0.684 119.678 120.570 -0.347 0.000 2.969 240 I HA 0.698 5.028 4.170 0.266 0.000 0.307 240 I C -1.010 174.986 176.117 -0.201 0.000 1.149 240 I CA -0.880 60.291 61.300 -0.214 0.000 1.008 240 I CB 2.652 40.574 38.000 -0.129 0.000 1.232 240 I HN 0.047 nan 8.210 nan 0.000 0.435 241 T N 2.437 116.897 114.554 -0.157 0.000 2.881 241 T HA 0.285 4.794 4.350 0.266 0.000 0.290 241 T C -0.602 174.018 174.700 -0.133 0.000 1.000 241 T CA -0.439 61.574 62.100 -0.145 0.000 0.978 241 T CB 1.168 69.948 68.868 -0.147 0.000 0.997 241 T HN 0.658 nan 8.240 nan 0.000 0.443 242 N N 2.386 121.020 118.700 -0.110 0.000 2.521 242 N HA 0.150 5.049 4.740 0.266 0.000 0.236 242 N C 0.908 176.323 175.510 -0.158 0.000 1.067 242 N CA -0.352 52.631 53.050 -0.111 0.000 0.939 242 N CB 0.545 39.016 38.487 -0.027 0.000 1.201 242 N HN 0.483 nan 8.380 nan 0.000 0.511 243 K N 1.959 122.172 120.400 -0.310 0.000 2.360 243 K HA -0.078 4.402 4.320 0.266 0.000 0.201 243 K C 0.578 177.034 176.600 -0.239 0.000 1.046 243 K CA 1.088 57.186 56.287 -0.315 0.000 0.945 243 K CB 0.031 32.289 32.500 -0.404 0.000 0.750 243 K HN 0.399 nan 8.250 nan 0.000 0.464 244 F N 0.301 120.242 119.950 -0.015 0.000 2.147 244 F HA -0.088 4.599 4.527 0.267 0.000 0.291 244 F C 2.711 178.505 175.800 -0.011 0.000 1.093 244 F CA 1.192 59.185 58.000 -0.010 0.000 1.263 244 F CB -1.061 37.935 39.000 -0.007 0.000 1.036 244 F HN 0.010 nan 8.300 nan 0.000 0.481 245 T N -3.195 111.462 114.554 0.172 0.000 3.107 245 T HA 0.114 4.623 4.350 0.266 0.000 0.249 245 T C 0.365 175.088 174.700 0.038 0.000 1.096 245 T CA 0.163 62.316 62.100 0.089 0.000 1.012 245 T CB -1.164 67.747 68.868 0.072 0.000 0.977 245 T HN 0.334 nan 8.240 nan 0.000 0.527 246 N N 1.091 119.800 118.700 0.015 0.000 2.725 246 N HA -0.131 4.769 4.740 0.266 0.000 0.251 246 N C -0.985 174.510 175.510 -0.025 0.000 1.031 246 N CA 0.675 53.714 53.050 -0.018 0.000 0.720 246 N CB -1.216 37.265 38.487 -0.011 0.000 0.930 246 N HN 0.459 nan 8.380 nan 0.000 0.543 247 T N 0.087 114.624 114.554 -0.028 0.000 2.902 247 T HA 0.600 5.109 4.350 0.266 0.000 0.283 247 T C 0.131 174.792 174.700 -0.065 0.000 1.009 247 T CA -0.411 61.669 62.100 -0.032 0.000 1.051 247 T CB 1.742 70.601 68.868 -0.014 0.000 0.999 247 T HN 0.042 nan 8.240 nan 0.000 0.474 248 S N 0.320 115.976 115.700 -0.073 0.000 2.570 248 S HA 0.946 5.575 4.470 0.266 0.000 0.286 248 S C 0.264 174.785 174.600 -0.131 0.000 1.099 248 S CA -0.440 57.686 58.200 -0.125 0.000 0.913 248 S CB 2.099 65.218 63.200 -0.135 0.000 1.085 248 S HN 1.160 nan 8.310 nan 0.000 0.480 249 G N 0.859 109.511 108.800 -0.246 0.000 2.512 249 G HA2 0.427 4.546 3.960 0.266 0.000 0.181 249 G HA3 0.427 4.546 3.960 0.266 0.000 0.181 249 G C -2.272 172.298 174.900 -0.550 0.000 1.173 249 G CA -0.589 44.364 45.100 -0.246 0.000 0.988 249 G HN 0.479 nan 8.290 nan 0.000 0.485 250 F N 0.859 120.789 119.950 -0.034 0.000 2.576 250 F HA 0.761 5.447 4.527 0.265 0.000 0.313 250 F C 0.565 176.346 175.800 -0.031 0.000 1.078 250 F CA -0.381 57.596 58.000 -0.038 0.000 0.921 250 F CB 2.434 41.430 39.000 -0.007 0.000 1.232 250 F HN 0.703 nan 8.300 nan 0.000 0.459 251 A N 2.205 125.104 122.820 0.132 0.000 2.347 251 A HA 0.247 4.727 4.320 0.266 0.000 0.287 251 A C 1.109 178.739 177.584 0.077 0.000 1.199 251 A CA -0.453 51.626 52.037 0.070 0.000 0.851 251 A CB -0.136 18.881 19.000 0.028 0.000 1.118 251 A HN 0.863 nan 8.150 nan 0.000 0.525 252 N N 0.868 119.606 118.700 0.062 0.000 2.096 252 N HA -0.149 4.750 4.740 0.266 0.000 0.195 252 N C 0.421 175.954 175.510 0.037 0.000 1.017 252 N CA 1.451 54.530 53.050 0.047 0.000 0.870 252 N CB 0.008 38.519 38.487 0.040 0.000 1.024 252 N HN 0.605 nan 8.380 nan 0.000 0.434 253 K N 0.268 120.688 120.400 0.033 0.000 2.543 253 K HA 0.214 4.693 4.320 0.266 0.000 0.255 253 K C -1.358 175.247 176.600 0.009 0.000 0.934 253 K CA -0.246 56.057 56.287 0.026 0.000 0.810 253 K CB 1.704 34.227 32.500 0.038 0.000 1.315 253 K HN 0.139 nan 8.250 nan 0.000 0.433 254 T N 0.152 114.695 114.554 -0.019 0.000 2.909 254 T HA 0.606 5.116 4.350 0.266 0.000 0.299 254 T C -0.907 173.725 174.700 -0.113 0.000 1.073 254 T CA -0.776 61.295 62.100 -0.048 0.000 0.999 254 T CB 1.823 70.664 68.868 -0.045 0.000 1.098 254 T HN 0.426 nan 8.240 nan 0.000 0.477 255 Q N 1.577 121.307 119.800 -0.117 0.000 2.330 255 Q HA 0.514 5.013 4.340 0.266 0.000 0.269 255 Q C -1.533 174.320 176.000 -0.245 0.000 1.022 255 Q CA -0.947 54.730 55.803 -0.211 0.000 0.796 255 Q CB 1.905 30.622 28.738 -0.036 0.000 1.271 255 Q HN 0.636 nan 8.270 nan 0.000 0.450 256 D N 1.851 121.983 120.400 -0.448 0.000 2.505 256 D HA 0.456 5.255 4.640 0.266 0.000 0.249 256 D C -1.021 175.108 176.300 -0.285 0.000 1.082 256 D CA -0.421 53.388 54.000 -0.318 0.000 0.839 256 D CB 2.407 43.036 40.800 -0.285 0.000 1.317 256 D HN 0.120 nan 8.370 nan 0.000 0.497 257 V N 2.897 122.741 119.914 -0.117 0.000 2.482 257 V HA 0.341 4.620 4.120 0.266 0.000 0.295 257 V C -0.843 175.231 176.094 -0.033 0.000 1.026 257 V CA -0.751 61.564 62.300 0.024 0.000 0.856 257 V CB 1.789 33.711 31.823 0.166 0.000 1.001 257 V HN 0.356 nan 8.190 nan 0.000 0.424 258 L N 6.218 127.446 121.223 0.008 0.000 2.341 258 L HA 0.682 5.181 4.340 0.266 0.000 0.278 258 L C -0.533 176.392 176.870 0.092 0.000 1.005 258 L CA -0.366 54.474 54.840 0.000 0.000 0.818 258 L CB 1.710 43.763 42.059 -0.010 0.000 1.259 258 L HN 0.500 nan 8.230 nan 0.000 0.418 259 L N 3.882 125.178 121.223 0.122 0.000 2.409 259 L HA 0.746 5.245 4.340 0.266 0.000 0.272 259 L C -0.756 176.213 176.870 0.165 0.000 0.980 259 L CA -0.683 54.254 54.840 0.161 0.000 0.826 259 L CB 2.595 44.775 42.059 0.202 0.000 1.268 259 L HN 0.205 nan 8.230 nan 0.000 0.407 260 V N 1.890 121.902 119.914 0.164 0.000 2.709 260 V HA 0.820 5.099 4.120 0.266 0.000 0.308 260 V C -0.476 175.728 176.094 0.184 0.000 1.062 260 V CA -0.521 61.889 62.300 0.183 0.000 0.901 260 V CB 1.975 33.923 31.823 0.209 0.000 1.003 260 V HN 0.815 nan 8.190 nan 0.000 0.425 261 A N 4.433 127.359 122.820 0.177 0.000 2.385 261 A HA 0.848 5.327 4.320 0.266 0.000 0.290 261 A C -0.807 176.881 177.584 0.172 0.000 1.094 261 A CA -0.508 51.628 52.037 0.164 0.000 0.729 261 A CB 1.304 20.382 19.000 0.129 0.000 1.194 261 A HN 0.788 nan 8.150 nan 0.000 0.442 262 Q N 0.346 120.263 119.800 0.195 0.000 2.423 262 Q HA 0.610 5.109 4.340 0.266 0.000 0.278 262 Q C -1.921 174.192 176.000 0.189 0.000 1.097 262 Q CA -0.695 55.209 55.803 0.168 0.000 0.809 262 Q CB 3.055 31.859 28.738 0.109 0.000 1.391 262 Q HN 0.732 nan 8.270 nan 0.000 0.428 263 Y N 0.826 121.122 120.300 -0.006 0.000 2.421 263 Y HA 0.315 5.026 4.550 0.267 0.000 0.339 263 Y C -1.301 174.510 175.900 -0.148 0.000 0.996 263 Y CA -0.742 57.289 58.100 -0.115 0.000 1.046 263 Y CB 2.041 40.367 38.460 -0.223 0.000 1.226 263 Y HN 0.520 nan 8.280 nan 0.000 0.445 264 Q N 5.595 124.906 119.800 -0.815 0.000 2.465 264 Q HA 0.373 4.872 4.340 0.266 0.000 0.237 264 Q C -1.708 173.890 176.000 -0.670 0.000 1.051 264 Q CA -0.216 55.257 55.803 -0.550 0.000 0.874 264 Q CB -0.086 28.405 28.738 -0.413 0.000 1.207 264 Q HN 0.559 nan 8.270 nan 0.000 0.508 265 F N 1.515 121.315 119.950 -0.251 0.000 2.490 265 F HA 0.034 4.720 4.527 0.266 0.000 0.336 265 F C 1.385 177.117 175.800 -0.113 0.000 1.178 265 F CA 0.349 58.331 58.000 -0.030 0.000 1.301 265 F CB 0.719 39.795 39.000 0.126 0.000 1.175 265 F HN 0.569 nan 8.300 nan 0.000 0.593 266 D N 1.128 121.724 120.400 0.327 0.000 2.183 266 D HA -0.145 4.654 4.640 0.266 0.000 0.203 266 D C 1.879 178.293 176.300 0.190 0.000 0.969 266 D CA 1.227 55.338 54.000 0.185 0.000 0.842 266 D CB -0.224 40.699 40.800 0.207 0.000 0.957 266 D HN 0.457 nan 8.370 nan 0.000 0.484 267 F N -0.938 119.089 119.950 0.128 0.000 2.802 267 F HA 0.360 5.047 4.527 0.268 0.000 0.300 267 F C 1.448 177.281 175.800 0.054 0.000 1.168 267 F CA 0.422 58.485 58.000 0.104 0.000 1.433 267 F CB -0.328 38.749 39.000 0.128 0.000 1.115 267 F HN -0.022 nan 8.300 nan 0.000 0.582 268 G N 0.361 108.862 108.800 -0.499 0.000 2.192 268 G HA2 -0.170 3.949 3.960 0.266 0.000 0.193 268 G HA3 -0.170 3.949 3.960 0.266 0.000 0.193 268 G C -0.482 174.056 174.900 -0.603 0.000 0.999 268 G CA -0.178 44.586 45.100 -0.561 0.000 0.659 268 G HN 0.497 nan 8.290 nan 0.000 0.503 269 L N 1.275 122.091 121.223 -0.679 0.000 2.312 269 L HA 0.836 5.336 4.340 0.266 0.000 0.281 269 L C 0.536 177.428 176.870 0.037 0.000 1.070 269 L CA -0.788 53.915 54.840 -0.228 0.000 0.805 269 L CB 1.098 43.008 42.059 -0.249 0.000 1.174 269 L HN 0.226 nan 8.230 nan 0.000 0.434 270 R N 6.756 127.323 120.500 0.112 0.000 2.513 270 R HA 0.448 4.948 4.340 0.266 0.000 0.283 270 R C -2.784 173.611 176.300 0.158 0.000 1.535 270 R CA -1.583 54.602 56.100 0.143 0.000 1.315 270 R CB 0.990 31.380 30.300 0.149 0.000 1.163 270 R HN 0.444 nan 8.270 nan 0.000 0.573 271 P HA 0.021 nan 4.420 nan 0.000 0.269 271 P C -0.859 176.541 177.300 0.167 0.000 1.209 271 P CA -0.012 63.214 63.100 0.209 0.000 0.776 271 P CB 1.597 33.467 31.700 0.283 0.000 0.876 272 S N 2.559 118.345 115.700 0.144 0.000 2.614 272 S HA 0.583 5.212 4.470 0.266 0.000 0.288 272 S C -1.010 173.676 174.600 0.145 0.000 1.137 272 S CA -0.680 57.598 58.200 0.129 0.000 0.992 272 S CB 0.211 63.466 63.200 0.091 0.000 1.026 272 S HN 0.158 nan 8.310 nan 0.000 0.486 273 I N 3.744 124.406 120.570 0.154 0.000 2.436 273 I HA 0.755 5.084 4.170 0.266 0.000 0.289 273 I C 0.081 176.313 176.117 0.193 0.000 1.010 273 I CA -0.511 60.892 61.300 0.172 0.000 1.098 273 I CB 1.095 39.190 38.000 0.158 0.000 1.266 273 I HN 0.822 nan 8.210 nan 0.000 0.434 274 A N 6.302 129.260 122.820 0.230 0.000 2.549 274 A HA 0.739 5.218 4.320 0.266 0.000 0.297 274 A C -2.114 175.644 177.584 0.289 0.000 1.061 274 A CA -0.529 51.651 52.037 0.238 0.000 0.690 274 A CB 1.956 21.080 19.000 0.207 0.000 1.287 274 A HN 0.583 nan 8.150 nan 0.000 0.402 275 Y N 0.696 121.019 120.300 0.038 0.000 2.406 275 Y HA 0.697 5.406 4.550 0.266 0.000 0.340 275 Y C -0.667 175.043 175.900 -0.317 0.000 0.975 275 Y CA -0.161 57.826 58.100 -0.189 0.000 1.056 275 Y CB 2.316 40.678 38.460 -0.163 0.000 1.210 275 Y HN 0.624 nan 8.280 nan 0.000 0.448 276 T N 7.044 120.804 114.554 -1.323 0.000 2.928 276 T HA 0.383 4.893 4.350 0.266 0.000 0.296 276 T C -1.593 172.348 174.700 -1.265 0.000 1.000 276 T CA -0.911 60.506 62.100 -1.140 0.000 0.989 276 T CB 1.061 69.277 68.868 -1.087 0.000 1.005 276 T HN 0.575 nan 8.240 nan 0.000 0.442 277 K N 1.979 121.899 120.400 -0.799 0.000 2.565 277 K HA 0.570 5.049 4.320 0.266 0.000 0.249 277 K C -1.329 175.112 176.600 -0.265 0.000 0.958 277 K CA -0.511 55.468 56.287 -0.514 0.000 0.806 277 K CB 1.538 33.813 32.500 -0.375 0.000 1.194 277 K HN 0.543 nan 8.250 nan 0.000 0.434 278 S N 4.590 120.170 115.700 -0.200 0.000 2.707 278 S HA 0.350 4.979 4.470 0.266 0.000 0.312 278 S C -1.341 173.217 174.600 -0.071 0.000 1.116 278 S CA -0.856 57.273 58.200 -0.119 0.000 1.078 278 S CB 0.367 63.516 63.200 -0.085 0.000 0.997 278 S HN 0.615 nan 8.310 nan 0.000 0.477 279 K N 2.999 123.367 120.400 -0.053 0.000 2.221 279 K HA 0.829 5.308 4.320 0.266 0.000 0.258 279 K C -0.495 176.096 176.600 -0.015 0.000 0.944 279 K CA -0.903 55.370 56.287 -0.023 0.000 0.823 279 K CB 1.753 34.250 32.500 -0.006 0.000 1.113 279 K HN 0.424 nan 8.250 nan 0.000 0.431 280 A N 3.326 126.144 122.820 -0.004 0.000 2.306 280 A HA 0.431 4.910 4.320 0.266 0.000 0.314 280 A C -0.843 176.749 177.584 0.013 0.000 1.164 280 A CA -0.807 51.231 52.037 0.003 0.000 0.822 280 A CB 0.612 19.614 19.000 0.003 0.000 1.130 280 A HN 0.783 nan 8.150 nan 0.000 0.496 281 K N 1.261 121.672 120.400 0.019 0.000 2.345 281 K HA 0.456 4.936 4.320 0.266 0.000 0.255 281 K C -1.277 175.341 176.600 0.030 0.000 0.934 281 K CA -0.689 55.614 56.287 0.027 0.000 0.801 281 K CB 1.441 33.961 32.500 0.034 0.000 1.137 281 K HN 0.678 nan 8.250 nan 0.000 0.424 282 D N 0.100 120.518 120.400 0.030 0.000 3.091 282 D HA -0.128 4.671 4.640 0.266 0.000 0.216 282 D C -0.356 175.962 176.300 0.030 0.000 1.129 282 D CA 0.573 54.591 54.000 0.030 0.000 0.913 282 D CB -1.571 39.248 40.800 0.032 0.000 1.101 282 D HN 0.195 nan 8.370 nan 0.000 0.426 283 V N 2.502 122.432 119.914 0.028 0.000 2.441 283 V HA -0.097 4.183 4.120 0.266 0.000 0.279 283 V C 1.254 177.364 176.094 0.028 0.000 0.990 283 V CA 0.108 62.423 62.300 0.026 0.000 1.116 283 V CB 0.002 31.838 31.823 0.021 0.000 0.977 283 V HN 0.125 nan 8.190 nan 0.000 0.470 284 E N 5.080 125.297 120.200 0.029 0.000 3.288 284 E HA -0.084 4.426 4.350 0.266 0.000 0.237 284 E C 1.244 177.860 176.600 0.028 0.000 0.958 284 E CA 0.916 57.333 56.400 0.028 0.000 0.947 284 E CB -0.641 29.076 29.700 0.028 0.000 0.896 284 E HN 1.034 nan 8.360 nan 0.000 0.566 285 G N 3.203 112.019 108.800 0.027 0.000 2.659 285 G HA2 -0.348 3.771 3.960 0.266 0.000 0.212 285 G HA3 -0.348 3.771 3.960 0.266 0.000 0.212 285 G C 0.801 175.720 174.900 0.032 0.000 1.226 285 G CA 0.072 45.189 45.100 0.028 0.000 0.739 285 G HN 0.433 nan 8.290 nan 0.000 0.528 286 I N 2.250 122.842 120.570 0.036 0.000 2.333 286 I HA 0.409 4.739 4.170 0.266 0.000 0.246 286 I C 2.482 178.620 176.117 0.035 0.000 1.106 286 I CA 2.505 63.829 61.300 0.041 0.000 1.411 286 I CB -0.747 37.281 38.000 0.046 0.000 1.082 286 I HN 1.642 nan 8.210 nan 0.000 0.420 287 G N -0.107 108.711 108.800 0.031 0.000 3.298 287 G HA2 -0.231 3.889 3.960 0.266 0.000 0.260 287 G HA3 -0.231 3.889 3.960 0.266 0.000 0.260 287 G C -0.573 174.344 174.900 0.028 0.000 1.681 287 G CA 0.011 45.129 45.100 0.029 0.000 1.094 287 G HN 0.272 nan 8.290 nan 0.000 0.575 288 D N 0.874 121.292 120.400 0.029 0.000 2.344 288 D HA 0.627 5.427 4.640 0.266 0.000 0.239 288 D C -0.174 176.142 176.300 0.027 0.000 1.064 288 D CA 0.047 54.064 54.000 0.027 0.000 0.829 288 D CB 1.922 42.739 40.800 0.029 0.000 1.129 288 D HN 0.615 nan 8.370 nan 0.000 0.506 289 V N 1.558 121.485 119.914 0.021 0.000 2.760 289 V HA 0.350 4.629 4.120 0.266 0.000 0.309 289 V C -0.595 175.505 176.094 0.009 0.000 1.077 289 V CA -1.105 61.207 62.300 0.020 0.000 0.910 289 V CB 2.338 34.173 31.823 0.020 0.000 1.008 289 V HN 0.307 nan 8.190 nan 0.000 0.424 290 D N 2.799 123.204 120.400 0.008 0.000 2.312 290 D HA 0.421 5.220 4.640 0.266 0.000 0.252 290 D C 0.855 177.151 176.300 -0.007 0.000 1.150 290 D CA -0.045 53.951 54.000 -0.007 0.000 0.870 290 D CB 1.855 42.648 40.800 -0.011 0.000 1.153 290 D HN 0.413 nan 8.370 nan 0.000 0.457 291 L N 1.146 122.362 121.223 -0.011 0.000 2.221 291 L HA 0.156 4.655 4.340 0.266 0.000 0.202 291 L C 0.422 177.301 176.870 0.015 0.000 1.074 291 L CA 0.507 55.349 54.840 0.003 0.000 0.795 291 L CB 0.156 42.227 42.059 0.020 0.000 0.960 291 L HN 0.129 nan 8.230 nan 0.000 0.458 292 V N 0.050 119.952 119.914 -0.020 0.000 2.760 292 V HA 0.496 4.776 4.120 0.266 0.000 0.309 292 V C -1.187 174.800 176.094 -0.177 0.000 1.077 292 V CA -0.694 61.587 62.300 -0.031 0.000 0.910 292 V CB 1.990 33.796 31.823 -0.029 0.000 1.008 292 V HN 0.236 nan 8.190 nan 0.000 0.424 293 N N 3.401 121.981 118.700 -0.200 0.000 2.839 293 N HA 0.460 5.360 4.740 0.266 0.000 0.258 293 N C -1.702 173.633 175.510 -0.291 0.000 1.150 293 N CA -0.393 52.442 53.050 -0.358 0.000 0.957 293 N CB 1.687 40.063 38.487 -0.185 0.000 1.560 293 N HN 0.738 nan 8.380 nan 0.000 0.588 294 Y N 0.869 120.866 120.300 -0.505 0.000 2.662 294 Y HA 0.650 5.359 4.550 0.265 0.000 0.334 294 Y C -2.073 173.504 175.900 -0.537 0.000 1.185 294 Y CA -1.483 56.356 58.100 -0.434 0.000 1.074 294 Y CB 0.442 38.623 38.460 -0.465 0.000 1.330 294 Y HN 0.118 nan 8.280 nan 0.000 0.458 295 F N 1.870 121.949 119.950 0.214 0.000 2.450 295 F HA 0.543 5.230 4.527 0.266 0.000 0.332 295 F C 0.175 176.054 175.800 0.132 0.000 1.093 295 F CA -0.592 57.538 58.000 0.217 0.000 1.003 295 F CB 1.839 40.929 39.000 0.150 0.000 1.151 295 F HN 0.556 nan 8.300 nan 0.000 0.474 296 E N 3.002 123.399 120.200 0.329 0.000 2.191 296 E HA 0.475 4.984 4.350 0.266 0.000 0.263 296 E C -1.847 174.853 176.600 0.166 0.000 0.881 296 E CA -0.448 56.037 56.400 0.142 0.000 0.757 296 E CB 2.040 31.826 29.700 0.144 0.000 1.147 296 E HN 0.431 nan 8.360 nan 0.000 0.414 297 V N 3.514 123.512 119.914 0.140 0.000 2.444 297 V HA 0.804 5.084 4.120 0.266 0.000 0.294 297 V C 0.332 176.547 176.094 0.201 0.000 1.022 297 V CA -0.245 62.164 62.300 0.181 0.000 0.850 297 V CB 1.477 33.423 31.823 0.204 0.000 0.992 297 V HN 0.745 nan 8.190 nan 0.000 0.426 298 G N 3.067 111.966 108.800 0.166 0.000 2.608 298 G HA2 0.871 4.990 3.960 0.266 0.000 0.291 298 G HA3 0.871 4.990 3.960 0.266 0.000 0.291 298 G C -1.577 173.400 174.900 0.128 0.000 1.425 298 G CA -0.070 45.123 45.100 0.155 0.000 0.787 298 G HN 1.156 nan 8.290 nan 0.000 0.484 299 A N -0.328 122.563 122.820 0.120 0.000 2.517 299 A HA 0.835 5.315 4.320 0.266 0.000 0.297 299 A C -0.512 177.121 177.584 0.081 0.000 1.050 299 A CA -0.464 51.635 52.037 0.103 0.000 0.694 299 A CB 1.668 20.739 19.000 0.118 0.000 1.277 299 A HN 0.957 nan 8.150 nan 0.000 0.400 300 T N 1.595 116.155 114.554 0.010 0.000 2.824 300 T HA 0.521 5.030 4.350 0.266 0.000 0.280 300 T C -1.179 173.387 174.700 -0.223 0.000 0.995 300 T CA 0.071 62.093 62.100 -0.130 0.000 1.009 300 T CB 0.742 69.405 68.868 -0.342 0.000 0.955 300 T HN 0.521 nan 8.240 nan 0.000 0.452 301 Y N 3.008 123.061 120.300 -0.411 0.000 2.328 301 Y HA 0.476 5.186 4.550 0.267 0.000 0.333 301 Y C -1.426 174.103 175.900 -0.617 0.000 0.958 301 Y CA -1.282 56.547 58.100 -0.452 0.000 1.167 301 Y CB 0.621 38.837 38.460 -0.406 0.000 1.151 301 Y HN 0.620 nan 8.280 nan 0.000 0.470 302 Y N 7.196 126.986 120.300 -0.851 0.000 2.454 302 Y HA 0.198 4.906 4.550 0.265 0.000 0.345 302 Y C 0.324 175.785 175.900 -0.731 0.000 0.970 302 Y CA -0.548 57.204 58.100 -0.581 0.000 1.204 302 Y CB 0.213 38.462 38.460 -0.353 0.000 1.122 302 Y HN 0.686 nan 8.280 nan 0.000 0.514 303 F N 1.373 121.255 119.950 -0.113 0.000 2.171 303 F HA -0.193 4.492 4.527 0.264 0.000 0.300 303 F C 0.835 176.641 175.800 0.010 0.000 1.090 303 F CA 1.144 59.154 58.000 0.017 0.000 1.293 303 F CB -0.239 38.844 39.000 0.138 0.000 1.013 303 F HN 0.604 nan 8.300 nan 0.000 0.486 304 N N -1.433 117.390 118.700 0.205 0.000 3.593 304 N HA 0.062 4.962 4.740 0.266 0.000 0.357 304 N C -0.043 175.516 175.510 0.082 0.000 1.518 304 N CA -0.400 52.713 53.050 0.104 0.000 0.823 304 N CB -0.027 38.524 38.487 0.106 0.000 2.346 304 N HN -0.065 nan 8.380 nan 0.000 0.521 305 K N -0.891 119.527 120.400 0.030 0.000 2.459 305 K HA 0.265 4.745 4.320 0.266 0.000 0.193 305 K C 0.119 176.720 176.600 0.001 0.000 1.030 305 K CA 1.005 57.288 56.287 -0.007 0.000 1.026 305 K CB -0.269 32.209 32.500 -0.036 0.000 0.809 305 K HN 0.442 nan 8.250 nan 0.000 0.504 306 N N -0.619 118.091 118.700 0.016 0.000 2.510 306 N HA 0.104 5.003 4.740 0.266 0.000 0.186 306 N C -0.134 175.344 175.510 -0.054 0.000 1.051 306 N CA -0.171 52.828 53.050 -0.086 0.000 0.877 306 N CB 0.340 38.780 38.487 -0.079 0.000 1.183 306 N HN 0.027 nan 8.380 nan 0.000 0.443 307 M N 0.554 120.233 119.600 0.132 0.000 2.705 307 M HA 0.492 5.132 4.480 0.266 0.000 0.311 307 M C -1.341 175.167 176.300 0.346 0.000 1.214 307 M CA -0.582 54.873 55.300 0.258 0.000 0.920 307 M CB 1.772 34.548 32.600 0.293 0.000 1.687 307 M HN 0.106 nan 8.290 nan 0.000 0.481 308 S N 0.030 115.963 115.700 0.389 0.000 2.712 308 S HA 0.670 5.300 4.470 0.266 0.000 0.279 308 S C -1.071 173.635 174.600 0.176 0.000 1.025 308 S CA -0.461 57.853 58.200 0.190 0.000 0.861 308 S CB 0.305 63.450 63.200 -0.092 0.000 1.091 308 S HN 1.147 nan 8.310 nan 0.000 0.457 309 T N -0.716 113.877 114.554 0.065 0.000 2.865 309 T HA 0.908 5.418 4.350 0.266 0.000 0.294 309 T C -1.200 173.500 174.700 0.001 0.000 1.119 309 T CA -0.713 61.386 62.100 -0.002 0.000 1.007 309 T CB 1.443 70.348 68.868 0.062 0.000 1.225 309 T HN 2.077 nan 8.240 nan 0.000 0.515 310 Y N -1.913 118.374 120.300 -0.021 0.000 2.592 310 Y HA 0.737 5.446 4.550 0.266 0.000 0.334 310 Y C -2.000 173.908 175.900 0.013 0.000 1.136 310 Y CA -1.649 56.429 58.100 -0.037 0.000 1.042 310 Y CB 0.784 39.195 38.460 -0.080 0.000 1.325 310 Y HN 0.559 nan 8.280 nan 0.000 0.457 311 V N 2.548 122.602 119.914 0.234 0.000 2.444 311 V HA 0.409 4.689 4.120 0.266 0.000 0.294 311 V C -1.247 174.993 176.094 0.244 0.000 1.022 311 V CA -0.385 62.036 62.300 0.203 0.000 0.850 311 V CB 1.413 33.303 31.823 0.113 0.000 0.992 311 V HN 0.799 nan 8.190 nan 0.000 0.426 312 D N 3.168 123.727 120.400 0.266 0.000 2.408 312 D HA 0.381 5.181 4.640 0.266 0.000 0.243 312 D C -1.546 174.968 176.300 0.356 0.000 1.075 312 D CA -0.241 53.894 54.000 0.226 0.000 0.832 312 D CB 1.464 42.291 40.800 0.044 0.000 1.162 312 D HN 0.432 nan 8.370 nan 0.000 0.515 313 Y N 5.304 125.691 120.300 0.145 0.000 2.326 313 Y HA 0.418 5.127 4.550 0.265 0.000 0.331 313 Y C -1.269 174.632 175.900 0.002 0.000 0.962 313 Y CA -1.271 56.887 58.100 0.096 0.000 1.167 313 Y CB 0.664 39.170 38.460 0.076 0.000 1.148 313 Y HN 0.238 nan 8.280 nan 0.000 0.463 314 I N 8.315 128.616 120.570 -0.448 0.000 2.312 314 I HA 0.265 4.594 4.170 0.266 0.000 0.290 314 I C -0.146 175.501 176.117 -0.783 0.000 1.008 314 I CA -0.673 60.183 61.300 -0.740 0.000 1.226 314 I CB 1.010 38.315 38.000 -1.157 0.000 1.371 314 I HN 0.600 nan 8.210 nan 0.000 0.468 315 I N 6.016 126.241 120.570 -0.574 0.000 2.256 315 I HA 0.117 4.446 4.170 0.266 0.000 0.294 315 I C 0.666 176.718 176.117 -0.109 0.000 1.127 315 I CA -0.339 60.762 61.300 -0.331 0.000 1.247 315 I CB -0.144 37.775 38.000 -0.136 0.000 1.460 315 I HN 0.430 nan 8.210 nan 0.000 0.511 316 N N 5.225 123.844 118.700 -0.136 0.000 2.438 316 N HA -0.011 4.889 4.740 0.266 0.000 0.267 316 N C 0.809 176.339 175.510 0.035 0.000 1.222 316 N CA 0.270 53.287 53.050 -0.054 0.000 0.930 316 N CB 0.867 39.330 38.487 -0.041 0.000 1.083 316 N HN 0.401 nan 8.380 nan 0.000 0.476 317 Q N 2.379 122.211 119.800 0.052 0.000 2.403 317 Q HA 0.176 4.676 4.340 0.266 0.000 0.203 317 Q C 0.108 176.136 176.000 0.047 0.000 0.932 317 Q CA 0.017 55.865 55.803 0.075 0.000 0.945 317 Q CB 0.397 29.176 28.738 0.068 0.000 1.045 317 Q HN 0.586 nan 8.270 nan 0.000 0.511 318 I N 3.002 123.594 120.570 0.036 0.000 2.634 318 I HA -0.019 4.311 4.170 0.266 0.000 0.284 318 I C 0.804 176.950 176.117 0.048 0.000 1.124 318 I CA -0.073 61.251 61.300 0.039 0.000 1.417 318 I CB 0.444 38.470 38.000 0.043 0.000 1.396 318 I HN 0.135 nan 8.210 nan 0.000 0.571 319 D N 3.539 123.969 120.400 0.050 0.000 2.440 319 D HA 0.127 4.927 4.640 0.266 0.000 0.258 319 D C 0.677 177.012 176.300 0.058 0.000 1.092 319 D CA -0.436 53.596 54.000 0.054 0.000 1.016 319 D CB 1.145 41.976 40.800 0.053 0.000 1.141 319 D HN 0.459 nan 8.370 nan 0.000 0.552 320 S N -0.975 114.761 115.700 0.060 0.000 2.603 320 S HA -0.090 4.539 4.470 0.266 0.000 0.229 320 S C 0.471 175.123 174.600 0.086 0.000 0.972 320 S CA 0.266 58.508 58.200 0.070 0.000 0.935 320 S CB -0.162 63.075 63.200 0.062 0.000 0.769 320 S HN 0.393 nan 8.310 nan 0.000 0.536 321 D N 1.937 122.383 120.400 0.077 0.000 2.342 321 D HA 0.137 4.936 4.640 0.266 0.000 0.221 321 D C 0.077 176.440 176.300 0.106 0.000 1.101 321 D CA -0.098 53.952 54.000 0.083 0.000 0.837 321 D CB -0.421 40.413 40.800 0.057 0.000 0.938 321 D HN 0.401 nan 8.370 nan 0.000 0.508 322 N N 1.819 120.583 118.700 0.106 0.000 2.411 322 N HA -0.102 4.798 4.740 0.266 0.000 0.261 322 N C 1.071 176.676 175.510 0.159 0.000 1.248 322 N CA 0.210 53.317 53.050 0.095 0.000 0.885 322 N CB 0.721 39.240 38.487 0.054 0.000 1.062 322 N HN -0.135 nan 8.380 nan 0.000 0.471 323 K N 3.766 124.248 120.400 0.137 0.000 2.362 323 K HA -0.030 4.450 4.320 0.266 0.000 0.200 323 K C 1.339 178.058 176.600 0.200 0.000 1.046 323 K CA 0.715 57.120 56.287 0.197 0.000 0.952 323 K CB 0.178 32.747 32.500 0.116 0.000 0.753 323 K HN 0.629 nan 8.250 nan 0.000 0.466 324 L N -1.016 120.230 121.223 0.038 0.000 2.590 324 L HA 0.141 4.640 4.340 0.266 0.000 0.227 324 L C 0.972 177.629 176.870 -0.355 0.000 1.099 324 L CA 0.445 55.221 54.840 -0.107 0.000 0.872 324 L CB 0.204 42.217 42.059 -0.076 0.000 1.088 324 L HN 0.326 nan 8.230 nan 0.000 0.479 325 G N 0.502 109.111 108.800 -0.318 0.000 2.141 325 G HA2 -0.231 3.889 3.960 0.266 0.000 0.231 325 G HA3 -0.231 3.889 3.960 0.266 0.000 0.231 325 G C 0.235 175.016 174.900 -0.198 0.000 0.984 325 G CA -0.067 44.779 45.100 -0.424 0.000 0.660 325 G HN 0.042 nan 8.290 nan 0.000 0.525 326 V N 1.420 121.266 119.914 -0.114 0.000 2.557 326 V HA 0.403 4.683 4.120 0.266 0.000 0.301 326 V C 1.817 177.895 176.094 -0.027 0.000 1.026 326 V CA 0.578 62.841 62.300 -0.062 0.000 1.137 326 V CB 0.535 32.344 31.823 -0.024 0.000 0.917 326 V HN 1.002 nan 8.190 nan 0.000 0.484 327 G N 4.006 112.790 108.800 -0.026 0.000 2.368 327 G HA2 0.187 4.306 3.960 0.266 0.000 0.233 327 G HA3 0.187 4.306 3.960 0.266 0.000 0.233 327 G C 0.865 175.788 174.900 0.037 0.000 1.267 327 G CA 0.289 45.390 45.100 0.002 0.000 0.873 327 G HN 1.146 nan 8.290 nan 0.000 0.539 328 S N 0.070 115.796 115.700 0.043 0.000 2.603 328 S HA 0.177 4.807 4.470 0.266 0.000 0.232 328 S C 0.157 174.788 174.600 0.051 0.000 1.016 328 S CA -0.342 57.888 58.200 0.051 0.000 0.976 328 S CB 0.579 63.810 63.200 0.051 0.000 0.921 328 S HN 0.471 nan 8.310 nan 0.000 0.516 329 D N 2.558 122.990 120.400 0.054 0.000 2.348 329 D HA 0.455 5.254 4.640 0.266 0.000 0.249 329 D C -0.609 175.718 176.300 0.046 0.000 1.110 329 D CA -0.136 53.897 54.000 0.056 0.000 0.967 329 D CB 0.796 41.634 40.800 0.064 0.000 1.139 329 D HN 0.137 nan 8.370 nan 0.000 0.466 330 D N -0.454 119.974 120.400 0.047 0.000 2.354 330 D HA 0.426 5.226 4.640 0.266 0.000 0.247 330 D C -0.343 175.996 176.300 0.065 0.000 1.138 330 D CA 0.163 54.168 54.000 0.009 0.000 0.958 330 D CB 0.887 41.725 40.800 0.063 0.000 1.144 330 D HN 0.028 nan 8.370 nan 0.000 0.458 331 T N 0.119 114.680 114.554 0.012 0.000 2.991 331 T HA 0.407 4.916 4.350 0.266 0.000 0.303 331 T C -0.658 174.167 174.700 0.208 0.000 1.015 331 T CA -0.611 61.537 62.100 0.080 0.000 1.007 331 T CB 1.367 70.201 68.868 -0.057 0.000 1.034 331 T HN -0.011 nan 8.240 nan 0.000 0.446 332 V N 2.447 122.571 119.914 0.350 0.000 2.483 332 V HA 0.842 5.122 4.120 0.266 0.000 0.295 332 V C 0.086 176.404 176.094 0.373 0.000 1.035 332 V CA -0.784 61.770 62.300 0.423 0.000 0.896 332 V CB 1.522 33.542 31.823 0.328 0.000 0.986 332 V HN 1.086 nan 8.190 nan 0.000 0.447 333 A N 4.556 127.564 122.820 0.314 0.000 2.331 333 A HA 0.849 5.328 4.320 0.266 0.000 0.320 333 A C -0.904 176.833 177.584 0.255 0.000 1.138 333 A CA -0.525 51.635 52.037 0.206 0.000 0.790 333 A CB 1.523 20.458 19.000 -0.108 0.000 1.206 333 A HN 0.648 nan 8.150 nan 0.000 0.470 334 V N 1.986 122.061 119.914 0.269 0.000 2.409 334 V HA 0.758 5.038 4.120 0.266 0.000 0.291 334 V C 0.586 176.632 176.094 -0.080 0.000 1.020 334 V CA 0.019 62.392 62.300 0.122 0.000 0.848 334 V CB 1.640 33.618 31.823 0.257 0.000 0.990 334 V HN 1.209 nan 8.190 nan 0.000 0.430 335 G N 3.777 112.270 108.800 -0.512 0.000 2.571 335 G HA2 0.767 4.887 3.960 0.266 0.000 0.304 335 G HA3 0.767 4.887 3.960 0.266 0.000 0.304 335 G C -1.503 173.079 174.900 -0.530 0.000 1.314 335 G CA -0.545 44.130 45.100 -0.708 0.000 0.975 335 G HN 0.726 nan 8.290 nan 0.000 0.485 336 I N 2.100 122.531 120.570 -0.231 0.000 2.476 336 I HA 0.521 4.851 4.170 0.266 0.000 0.281 336 I C -1.299 174.820 176.117 0.003 0.000 1.040 336 I CA -0.776 60.483 61.300 -0.067 0.000 1.094 336 I CB 1.497 39.496 38.000 -0.002 0.000 1.219 336 I HN 0.188 nan 8.210 nan 0.000 0.450 337 V N 8.259 128.213 119.914 0.066 0.000 2.378 337 V HA 0.321 4.601 4.120 0.266 0.000 0.288 337 V C -0.705 175.486 176.094 0.161 0.000 1.016 337 V CA -0.555 61.805 62.300 0.099 0.000 0.840 337 V CB 1.447 33.346 31.823 0.128 0.000 0.994 337 V HN 0.619 nan 8.190 nan 0.000 0.431 338 Y N 5.304 125.636 120.300 0.054 0.000 2.376 338 Y HA 0.725 5.436 4.550 0.268 0.000 0.325 338 Y C 0.018 175.975 175.900 0.095 0.000 1.199 338 Y CA -0.303 57.848 58.100 0.085 0.000 1.206 338 Y CB 1.477 39.983 38.460 0.076 0.000 1.229 338 Y HN 0.734 nan 8.280 nan 0.000 0.480 339 Q N 5.004 124.296 119.800 -0.845 0.000 2.527 339 Q HA 0.458 4.957 4.340 0.266 0.000 0.280 339 Q C -2.092 173.608 176.000 -0.500 0.000 0.977 339 Q CA -0.912 54.609 55.803 -0.469 0.000 0.837 339 Q CB 2.090 30.698 28.738 -0.216 0.000 1.454 339 Q HN 0.685 nan 8.270 nan 0.000 0.387 340 F N 0.000 119.828 119.950 -0.203 0.000 2.286 340 F HA 0.000 4.688 4.527 0.269 0.000 0.279 340 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 340 F CB 0.000 39.043 39.000 0.072 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574