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_L 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 0.000 177.725 177.584 0.235 0.000 1.274 1 A CA 0.000 52.193 52.037 0.260 0.000 0.836 1 A CB 0.000 19.208 19.000 0.347 0.000 0.831 2 E N 3.061 123.360 120.200 0.165 0.000 2.292 2 E HA 0.266 4.616 4.350 0.001 0.000 0.265 2 E C 0.724 177.416 176.600 0.153 0.000 1.093 2 E CA 0.051 56.545 56.400 0.157 0.000 0.922 2 E CB 0.128 29.894 29.700 0.110 0.000 1.001 2 E HN 0.689 nan 8.360 nan 0.000 0.444 3 I N 2.416 123.098 120.570 0.186 0.000 3.883 3 I HA 0.272 4.443 4.170 0.001 0.000 0.326 3 I C -0.359 175.888 176.117 0.216 0.000 1.283 3 I CA -0.372 61.031 61.300 0.172 0.000 1.161 3 I CB 0.146 38.247 38.000 0.170 0.000 1.012 3 I HN 0.368 nan 8.210 nan 0.000 0.421 4 Y N 1.657 121.992 120.300 0.058 0.000 2.519 4 Y HA 0.556 5.106 4.550 0.001 0.000 0.336 4 Y C -1.675 174.250 175.900 0.041 0.000 1.089 4 Y CA -1.135 56.988 58.100 0.039 0.000 1.025 4 Y CB 1.541 40.017 38.460 0.027 0.000 1.318 4 Y HN 0.078 nan 8.280 nan 0.000 0.452 5 N N 4.716 123.099 118.700 -0.529 0.000 3.151 5 N HA 0.238 4.978 4.740 0.001 0.000 0.219 5 N C -2.342 172.927 175.510 -0.401 0.000 1.434 5 N CA -0.421 52.450 53.050 -0.297 0.000 0.767 5 N CB 0.571 38.999 38.487 -0.099 0.000 1.564 5 N HN 0.550 nan 8.380 nan 0.000 0.612 6 K N 1.518 121.666 120.400 -0.420 0.000 2.525 6 K HA 0.352 4.673 4.320 0.001 0.000 0.254 6 K C -0.881 175.702 176.600 -0.027 0.000 0.934 6 K CA -0.415 55.731 56.287 -0.234 0.000 0.802 6 K CB 1.453 33.762 32.500 -0.319 0.000 1.295 6 K HN 0.386 nan 8.250 nan 0.000 0.433 7 D N 1.016 121.414 120.400 -0.003 0.000 2.835 7 D HA -0.152 4.488 4.640 0.001 0.000 0.230 7 D C 0.738 177.071 176.300 0.055 0.000 1.130 7 D CA 1.763 55.785 54.000 0.037 0.000 0.738 7 D CB -1.219 39.618 40.800 0.062 0.000 1.090 7 D HN 1.018 nan 8.370 nan 0.000 0.433 8 G N -0.099 108.728 108.800 0.045 0.000 2.168 8 G HA2 -0.374 3.587 3.960 0.001 0.000 0.263 8 G HA3 -0.374 3.587 3.960 0.001 0.000 0.263 8 G C 0.096 175.049 174.900 0.087 0.000 0.977 8 G CA 0.483 45.619 45.100 0.059 0.000 0.659 8 G HN 0.661 nan 8.290 nan 0.000 0.533 9 N N 0.212 118.980 118.700 0.113 0.000 2.483 9 N HA 0.537 5.277 4.740 0.001 0.000 0.267 9 N C -0.361 175.282 175.510 0.222 0.000 0.998 9 N CA -0.681 52.468 53.050 0.165 0.000 0.918 9 N CB 0.740 39.339 38.487 0.185 0.000 1.215 9 N HN 0.580 nan 8.380 nan 0.000 0.500 10 K N 1.243 121.756 120.400 0.188 0.000 2.244 10 K HA 0.648 4.968 4.320 0.001 0.000 0.260 10 K C -1.269 175.467 176.600 0.227 0.000 0.951 10 K CA -0.860 55.552 56.287 0.209 0.000 0.826 10 K CB 1.708 34.282 32.500 0.123 0.000 1.108 10 K HN 0.065 nan 8.250 nan 0.000 0.433 11 V N 2.597 122.676 119.914 0.275 0.000 2.384 11 V HA 0.174 4.295 4.120 0.001 0.000 0.287 11 V C -0.942 175.290 176.094 0.230 0.000 1.020 11 V CA -0.625 61.798 62.300 0.204 0.000 0.850 11 V CB 1.394 33.265 31.823 0.080 0.000 0.987 11 V HN 0.882 nan 8.190 nan 0.000 0.436 12 D N 4.544 125.101 120.400 0.262 0.000 2.392 12 D HA 0.312 4.953 4.640 0.001 0.000 0.228 12 D C -0.773 175.768 176.300 0.402 0.000 1.074 12 D CA -0.388 53.785 54.000 0.288 0.000 0.838 12 D CB 1.646 42.586 40.800 0.233 0.000 1.067 12 D HN 0.369 nan 8.370 nan 0.000 0.511 13 L N 6.951 128.397 121.223 0.372 0.000 2.270 13 L HA 0.333 4.674 4.340 0.001 0.000 0.286 13 L C -1.107 176.035 176.870 0.452 0.000 1.059 13 L CA -0.509 54.570 54.840 0.398 0.000 0.839 13 L CB -0.228 42.038 42.059 0.344 0.000 1.221 13 L HN 0.327 nan 8.230 nan 0.000 0.431 14 Y N 3.129 123.503 120.300 0.123 0.000 2.654 14 Y HA 1.039 5.589 4.550 0.001 0.000 0.328 14 Y C 0.450 176.016 175.900 -0.557 0.000 1.174 14 Y CA -0.542 57.390 58.100 -0.280 0.000 1.293 14 Y CB 1.096 39.436 38.460 -0.200 0.000 1.464 14 Y HN 0.695 nan 8.280 nan 0.000 0.559 15 G N 0.195 108.490 108.800 -0.841 0.000 2.341 15 G HA2 0.457 4.417 3.960 0.001 0.000 0.293 15 G HA3 0.457 4.417 3.960 0.001 0.000 0.293 15 G C -2.197 172.431 174.900 -0.454 0.000 1.298 15 G CA -0.795 43.957 45.100 -0.581 0.000 0.868 15 G HN 1.134 nan 8.290 nan 0.000 0.540 16 K N -1.904 118.438 120.400 -0.096 0.000 2.639 16 K HA 0.719 5.039 4.320 0.001 0.000 0.279 16 K C -1.090 175.553 176.600 0.071 0.000 0.976 16 K CA -0.535 55.769 56.287 0.028 0.000 0.861 16 K CB 1.535 34.013 32.500 -0.038 0.000 1.436 16 K HN 1.854 nan 8.250 nan 0.000 0.400 17 A N 1.839 124.741 122.820 0.136 0.000 2.267 17 A HA 0.562 4.882 4.320 0.001 0.000 0.315 17 A C -0.877 176.679 177.584 -0.048 0.000 1.297 17 A CA -0.738 51.323 52.037 0.040 0.000 0.865 17 A CB 0.908 19.967 19.000 0.098 0.000 1.165 17 A HN 0.378 nan 8.150 nan 0.000 0.513 18 V N 3.162 122.925 119.914 -0.252 0.000 2.293 18 V HA 0.475 4.596 4.120 0.001 0.000 0.275 18 V C 0.975 176.966 176.094 -0.171 0.000 1.021 18 V CA -0.298 61.838 62.300 -0.274 0.000 0.815 18 V CB 1.168 32.624 31.823 -0.612 0.000 1.025 18 V HN 1.017 nan 8.190 nan 0.000 0.448 19 G N 4.756 113.517 108.800 -0.064 0.000 2.358 19 G HA2 0.489 4.450 3.960 0.001 0.000 0.273 19 G HA3 0.489 4.450 3.960 0.001 0.000 0.273 19 G C -0.981 173.919 174.900 -0.000 0.000 1.215 19 G CA 0.025 45.113 45.100 -0.019 0.000 0.910 19 G HN 0.492 nan 8.290 nan 0.000 0.467 20 L N 1.971 123.223 121.223 0.049 0.000 2.409 20 L HA 0.758 5.099 4.340 0.001 0.000 0.262 20 L C -1.064 175.881 176.870 0.124 0.000 0.992 20 L CA -1.120 53.781 54.840 0.101 0.000 0.817 20 L CB 2.467 44.631 42.059 0.175 0.000 1.350 20 L HN 0.692 nan 8.230 nan 0.000 0.411 21 H N 2.131 121.240 119.070 0.064 0.000 2.954 21 H HA 0.619 5.176 4.556 0.001 0.000 0.361 21 H C -1.768 173.618 175.328 0.097 0.000 1.122 21 H CA -0.365 55.650 56.048 -0.054 0.000 1.217 21 H CB 1.342 30.976 29.762 -0.214 0.000 1.776 21 H HN 0.466 nan 8.280 nan 0.000 0.533 22 Y N 3.706 123.692 120.300 -0.522 0.000 2.360 22 Y HA 0.360 4.910 4.550 0.001 0.000 0.337 22 Y C -0.855 174.831 175.900 -0.358 0.000 1.039 22 Y CA -1.113 56.855 58.100 -0.220 0.000 1.109 22 Y CB 0.829 39.233 38.460 -0.093 0.000 1.201 22 Y HN 0.497 nan 8.280 nan 0.000 0.458 23 F N 1.661 121.794 119.950 0.305 0.000 2.445 23 F HA 0.591 5.118 4.527 0.001 0.000 0.348 23 F C -0.013 175.892 175.800 0.174 0.000 1.125 23 F CA -0.315 57.829 58.000 0.241 0.000 0.983 23 F CB 1.562 40.685 39.000 0.205 0.000 1.198 23 F HN 0.255 nan 8.300 nan 0.000 0.436 24 S N 1.683 117.558 115.700 0.292 0.000 2.579 24 S HA 0.459 4.929 4.470 0.001 0.000 0.272 24 S C -0.999 173.702 174.600 0.168 0.000 1.141 24 S CA -1.378 56.945 58.200 0.204 0.000 0.843 24 S CB 2.187 65.476 63.200 0.149 0.000 1.122 24 S HN 0.551 nan 8.310 nan 0.000 0.468 25 K N 0.690 121.170 120.400 0.133 0.000 2.202 25 K HA 0.643 4.963 4.320 0.001 0.000 0.264 25 K C 0.792 177.444 176.600 0.086 0.000 1.010 25 K CA -0.045 56.307 56.287 0.107 0.000 0.940 25 K CB -0.146 32.408 32.500 0.090 0.000 0.983 25 K HN 0.993 nan 8.250 nan 0.000 0.475 26 G N 1.775 110.620 108.800 0.076 0.000 2.645 26 G HA2 -0.332 3.628 3.960 0.001 0.000 0.246 26 G HA3 -0.332 3.628 3.960 0.001 0.000 0.246 26 G C 0.298 175.232 174.900 0.057 0.000 1.322 26 G CA 0.132 45.268 45.100 0.060 0.000 0.898 26 G HN 0.753 nan 8.290 nan 0.000 0.573 27 N N 1.287 120.013 118.700 0.042 0.000 2.132 27 N HA -0.111 4.630 4.740 0.001 0.000 0.191 27 N C 2.237 177.766 175.510 0.033 0.000 1.015 27 N CA 3.366 56.434 53.050 0.032 0.000 0.864 27 N CB -0.441 38.057 38.487 0.019 0.000 1.006 27 N HN 2.203 nan 8.380 nan 0.000 0.430 28 G N 0.202 109.026 108.800 0.041 0.000 2.179 28 G HA2 -0.291 3.669 3.960 0.001 0.000 0.220 28 G HA3 -0.291 3.669 3.960 0.001 0.000 0.220 28 G C 0.653 175.566 174.900 0.021 0.000 0.990 28 G CA 0.505 45.632 45.100 0.044 0.000 0.646 28 G HN 0.482 nan 8.290 nan 0.000 0.517 29 E N 0.285 120.492 120.200 0.012 0.000 2.268 29 E HA -0.041 4.310 4.350 0.001 0.000 0.195 29 E C 1.782 178.378 176.600 -0.007 0.000 0.995 29 E CA 1.044 57.441 56.400 -0.005 0.000 0.836 29 E CB -0.199 29.499 29.700 -0.004 0.000 0.763 29 E HN 0.596 nan 8.360 nan 0.000 0.491 30 N N 0.438 119.145 118.700 0.011 0.000 2.236 30 N HA -0.021 4.719 4.740 0.001 0.000 0.196 30 N C 0.074 175.598 175.510 0.023 0.000 1.114 30 N CA 0.142 53.200 53.050 0.014 0.000 0.859 30 N CB 0.476 38.981 38.487 0.029 0.000 0.982 30 N HN 0.074 nan 8.380 nan 0.000 0.493 31 S N -0.813 114.902 115.700 0.026 0.000 2.686 31 S HA 0.048 4.518 4.470 0.001 0.000 0.270 31 S C 1.025 175.640 174.600 0.024 0.000 1.194 31 S CA -0.667 57.559 58.200 0.042 0.000 0.990 31 S CB 0.525 63.761 63.200 0.060 0.000 1.029 31 S HN 0.272 nan 8.310 nan 0.000 0.560 32 Y N 0.771 121.004 120.300 -0.112 0.000 2.184 32 Y HA 0.228 4.778 4.550 0.001 0.000 0.290 32 Y C 2.010 177.792 175.900 -0.196 0.000 1.129 32 Y CA 1.821 59.811 58.100 -0.184 0.000 1.144 32 Y CB -0.803 37.466 38.460 -0.320 0.000 0.995 32 Y HN 0.734 nan 8.280 nan 0.000 0.513 33 G N -1.032 107.594 108.800 -0.291 0.000 3.079 33 G HA2 0.450 4.410 3.960 0.001 0.000 0.233 33 G HA3 0.450 4.410 3.960 0.001 0.000 0.233 33 G C 0.447 175.437 174.900 0.150 0.000 1.062 33 G CA 0.318 45.272 45.100 -0.244 0.000 0.809 33 G HN 0.911 nan 8.290 nan 0.000 0.535 34 G N -0.139 108.720 108.800 0.099 0.000 2.526 34 G HA2 -0.077 3.883 3.960 0.001 0.000 0.250 34 G HA3 -0.077 3.883 3.960 0.001 0.000 0.250 34 G C -1.064 173.939 174.900 0.172 0.000 1.289 34 G CA -0.151 45.018 45.100 0.114 0.000 0.947 34 G HN 0.761 nan 8.290 nan 0.000 0.517 35 N N 0.207 118.950 118.700 0.071 0.000 2.493 35 N HA 0.610 5.350 4.740 0.001 0.000 0.279 35 N C -0.083 175.339 175.510 -0.146 0.000 1.082 35 N CA 0.886 53.946 53.050 0.016 0.000 0.963 35 N CB 1.627 40.144 38.487 0.049 0.000 1.627 35 N HN 2.564 nan 8.380 nan 0.000 0.499 36 G N 2.030 110.587 108.800 -0.403 0.000 2.353 36 G HA2 -0.113 3.848 3.960 0.001 0.000 0.615 36 G HA3 -0.113 3.848 3.960 0.001 0.000 0.615 36 G C -1.325 173.067 174.900 -0.847 0.000 1.280 36 G CA -0.796 43.944 45.100 -0.601 0.000 1.000 36 G HN 0.643 nan 8.290 nan 0.000 0.516 37 D N -0.081 120.023 120.400 -0.494 0.000 2.533 37 D HA 0.346 4.986 4.640 0.001 0.000 0.236 37 D C 1.248 177.381 176.300 -0.280 0.000 1.137 37 D CA 0.407 54.255 54.000 -0.255 0.000 0.867 37 D CB 0.347 41.116 40.800 -0.051 0.000 1.170 37 D HN 0.330 nan 8.370 nan 0.000 0.474 38 M N 2.412 121.875 119.600 -0.229 0.000 2.625 38 M HA 0.073 4.554 4.480 0.001 0.000 0.396 38 M C -0.156 176.155 176.300 0.017 0.000 1.174 38 M CA -0.310 54.849 55.300 -0.236 0.000 0.898 38 M CB -0.222 32.043 32.600 -0.558 0.000 1.450 38 M HN 0.211 nan 8.290 nan 0.000 0.522 39 T N 2.539 117.118 114.554 0.042 0.000 2.946 39 T HA 0.229 4.580 4.350 0.001 0.000 0.311 39 T C -0.413 174.400 174.700 0.190 0.000 1.063 39 T CA 0.688 62.842 62.100 0.089 0.000 1.139 39 T CB 0.096 68.988 68.868 0.039 0.000 0.994 39 T HN 0.430 nan 8.240 nan 0.000 0.547 40 Y N -0.778 119.538 120.300 0.026 0.000 2.713 40 Y HA 0.720 5.270 4.550 0.001 0.000 0.335 40 Y C -1.135 174.815 175.900 0.084 0.000 1.222 40 Y CA -1.785 56.343 58.100 0.047 0.000 1.061 40 Y CB 0.695 39.164 38.460 0.015 0.000 1.314 40 Y HN 0.782 nan 8.280 nan 0.000 0.453 41 A N 1.966 124.892 122.820 0.177 0.000 2.479 41 A HA 0.969 5.290 4.320 0.001 0.000 0.296 41 A C -1.275 176.476 177.584 0.280 0.000 1.121 41 A CA -1.201 50.902 52.037 0.111 0.000 0.743 41 A CB 1.912 20.994 19.000 0.137 0.000 1.323 41 A HN 0.668 nan 8.150 nan 0.000 0.415 42 R N -0.499 120.110 120.500 0.181 0.000 2.807 42 R HA 0.799 5.139 4.340 0.001 0.000 0.276 42 R C -1.880 174.473 176.300 0.089 0.000 0.979 42 R CA -0.705 55.481 56.100 0.143 0.000 0.928 42 R CB 1.703 32.045 30.300 0.070 0.000 1.191 42 R HN 0.673 nan 8.270 nan 0.000 0.471 43 L N -0.672 120.549 121.223 -0.003 0.000 2.518 43 L HA 0.808 5.149 4.340 0.001 0.000 0.257 43 L C -0.739 175.841 176.870 -0.482 0.000 0.980 43 L CA -0.035 54.745 54.840 -0.100 0.000 0.837 43 L CB 2.483 44.684 42.059 0.236 0.000 1.410 43 L HN 0.801 nan 8.230 nan 0.000 0.410 44 G N 1.758 110.209 108.800 -0.582 0.000 2.349 44 G HA2 0.550 4.511 3.960 0.001 0.000 0.294 44 G HA3 0.550 4.511 3.960 0.001 0.000 0.294 44 G C -2.151 172.555 174.900 -0.322 0.000 1.380 44 G CA -0.092 44.599 45.100 -0.681 0.000 0.811 44 G HN 1.098 nan 8.290 nan 0.000 0.519 45 F N -0.814 119.195 119.950 0.098 0.000 2.588 45 F HA 0.781 5.308 4.527 0.001 0.000 0.314 45 F C -0.841 175.164 175.800 0.341 0.000 1.134 45 F CA -1.726 56.444 58.000 0.282 0.000 0.961 45 F CB 1.520 40.656 39.000 0.226 0.000 1.239 45 F HN 0.388 nan 8.300 nan 0.000 0.448 46 K N 2.985 123.729 120.400 0.574 0.000 2.263 46 K HA 0.648 4.968 4.320 0.001 0.000 0.272 46 K C -0.053 176.779 176.600 0.386 0.000 1.033 46 K CA -0.740 55.770 56.287 0.370 0.000 0.884 46 K CB 1.850 34.460 32.500 0.184 0.000 1.107 46 K HN 0.986 nan 8.250 nan 0.000 0.460 47 G N 2.287 111.327 108.800 0.400 0.000 2.372 47 G HA2 0.318 4.278 3.960 0.001 0.000 0.323 47 G HA3 0.318 4.278 3.960 0.001 0.000 0.323 47 G C -1.183 173.873 174.900 0.259 0.000 1.152 47 G CA -0.314 44.956 45.100 0.283 0.000 0.906 47 G HN 0.623 nan 8.290 nan 0.000 0.460 48 E N 0.833 121.159 120.200 0.210 0.000 2.274 48 E HA 0.487 4.837 4.350 0.001 0.000 0.269 48 E C -1.405 175.296 176.600 0.168 0.000 0.891 48 E CA -0.607 55.918 56.400 0.208 0.000 0.784 48 E CB 2.118 31.918 29.700 0.168 0.000 1.225 48 E HN 0.391 nan 8.360 nan 0.000 0.412 49 T N 3.320 117.974 114.554 0.168 0.000 2.848 49 T HA 0.265 4.616 4.350 0.001 0.000 0.285 49 T C -1.017 173.761 174.700 0.130 0.000 0.995 49 T CA -0.546 61.635 62.100 0.134 0.000 0.970 49 T CB 1.280 70.216 68.868 0.113 0.000 0.976 49 T HN 0.451 nan 8.240 nan 0.000 0.441 50 Q N 5.000 124.865 119.800 0.108 0.000 2.389 50 Q HA 0.312 4.652 4.340 0.001 0.000 0.244 50 Q C 1.105 177.159 176.000 0.090 0.000 1.056 50 Q CA -0.285 55.579 55.803 0.102 0.000 0.908 50 Q CB 0.971 29.761 28.738 0.086 0.000 1.273 50 Q HN 0.734 nan 8.270 nan 0.000 0.471 51 I N 1.468 122.095 120.570 0.094 0.000 2.493 51 I HA -0.259 3.911 4.170 0.001 0.000 0.254 51 I C 0.681 176.840 176.117 0.071 0.000 1.160 51 I CA 1.016 62.360 61.300 0.074 0.000 1.445 51 I CB -0.292 37.748 38.000 0.066 0.000 1.086 51 I HN 0.690 nan 8.210 nan 0.000 0.433 52 N N -2.853 115.899 118.700 0.087 0.000 3.505 52 N HA 0.053 4.794 4.740 0.001 0.000 0.349 52 N C 0.240 175.808 175.510 0.097 0.000 1.491 52 N CA -0.126 52.975 53.050 0.084 0.000 0.859 52 N CB 0.207 38.743 38.487 0.083 0.000 2.068 52 N HN -0.320 nan 8.380 nan 0.000 0.500 53 S N -0.902 114.855 115.700 0.096 0.000 2.382 53 S HA -0.047 4.423 4.470 0.001 0.000 0.228 53 S C 0.204 174.869 174.600 0.109 0.000 1.027 53 S CA 1.552 59.805 58.200 0.089 0.000 0.991 53 S CB -0.511 62.734 63.200 0.076 0.000 0.823 53 S HN 0.570 nan 8.310 nan 0.000 0.469 54 D N -0.366 120.132 120.400 0.165 0.000 2.423 54 D HA 0.195 4.836 4.640 0.001 0.000 0.212 54 D C -0.052 176.440 176.300 0.319 0.000 1.060 54 D CA 0.051 54.173 54.000 0.205 0.000 0.872 54 D CB 0.117 41.057 40.800 0.234 0.000 1.012 54 D HN 0.204 nan 8.370 nan 0.000 0.503 55 L N 1.292 122.687 121.223 0.287 0.000 2.275 55 L HA 0.334 4.674 4.340 0.001 0.000 0.288 55 L C -0.524 176.459 176.870 0.188 0.000 1.046 55 L CA 0.216 55.206 54.840 0.250 0.000 0.805 55 L CB 1.727 43.861 42.059 0.126 0.000 1.193 55 L HN -0.292 nan 8.230 nan 0.000 0.426 56 T N 3.797 118.481 114.554 0.217 0.000 2.841 56 T HA 0.672 5.023 4.350 0.001 0.000 0.285 56 T C -0.041 174.828 174.700 0.282 0.000 0.991 56 T CA -0.537 61.696 62.100 0.222 0.000 0.966 56 T CB 1.415 70.412 68.868 0.214 0.000 0.962 56 T HN 0.760 nan 8.240 nan 0.000 0.438 57 G N 2.357 111.295 108.800 0.229 0.000 2.371 57 G HA2 0.683 4.644 3.960 0.001 0.000 0.326 57 G HA3 0.683 4.644 3.960 0.001 0.000 0.326 57 G C -1.315 173.753 174.900 0.280 0.000 1.127 57 G CA -0.658 44.555 45.100 0.187 0.000 0.885 57 G HN 0.722 nan 8.290 nan 0.000 0.477 58 Y N -0.738 119.650 120.300 0.147 0.000 2.597 58 Y HA 0.824 5.374 4.550 0.001 0.000 0.340 58 Y C -0.016 175.982 175.900 0.162 0.000 1.097 58 Y CA -1.397 56.795 58.100 0.153 0.000 1.037 58 Y CB 1.510 40.067 38.460 0.161 0.000 1.305 58 Y HN 0.861 nan 8.280 nan 0.000 0.463 59 G N 0.912 109.868 108.800 0.260 0.000 2.696 59 G HA2 0.553 4.514 3.960 0.001 0.000 0.295 59 G HA3 0.553 4.514 3.960 0.001 0.000 0.295 59 G C -2.440 172.527 174.900 0.112 0.000 1.398 59 G CA -0.978 44.206 45.100 0.140 0.000 0.920 59 G HN 0.852 nan 8.290 nan 0.000 0.492 60 Q N -0.499 119.138 119.800 -0.271 0.000 2.391 60 Q HA 0.556 4.897 4.340 0.001 0.000 0.279 60 Q C -2.341 173.322 176.000 -0.562 0.000 1.028 60 Q CA -0.951 54.586 55.803 -0.443 0.000 0.836 60 Q CB 2.968 31.394 28.738 -0.521 0.000 1.414 60 Q HN 0.673 nan 8.270 nan 0.000 0.397 61 W N 3.168 123.902 121.300 -0.945 0.000 3.259 61 W HA 0.513 5.174 4.660 0.001 0.000 0.331 61 W C -1.961 174.289 176.519 -0.448 0.000 1.144 61 W CA -0.261 56.668 57.345 -0.694 0.000 1.227 61 W CB 1.520 30.491 29.460 -0.815 0.000 1.371 61 W HN 0.658 nan 8.180 nan 0.000 0.491 62 E N 5.524 125.124 120.200 -1.001 0.000 2.260 62 E HA 0.272 4.622 4.350 0.001 0.000 0.266 62 E C -2.185 173.847 176.600 -0.946 0.000 0.887 62 E CA -0.732 55.140 56.400 -0.881 0.000 0.777 62 E CB 1.754 31.266 29.700 -0.313 0.000 1.205 62 E HN 0.515 nan 8.360 nan 0.000 0.414 63 Y N 3.201 122.824 120.300 -1.129 0.000 2.549 63 Y HA 0.473 5.023 4.550 0.001 0.000 0.339 63 Y C -0.881 174.704 175.900 -0.525 0.000 1.053 63 Y CA -0.847 56.759 58.100 -0.823 0.000 1.105 63 Y CB 1.791 39.738 38.460 -0.855 0.000 1.258 63 Y HN 0.595 nan 8.280 nan 0.000 0.478 64 N N 2.990 121.173 118.700 -0.862 0.000 2.531 64 N HA 0.328 5.068 4.740 0.001 0.000 0.268 64 N C -2.203 173.047 175.510 -0.433 0.000 1.023 64 N CA -0.341 52.438 53.050 -0.451 0.000 0.896 64 N CB 0.347 38.593 38.487 -0.402 0.000 1.233 64 N HN 0.370 nan 8.380 nan 0.000 0.512 65 F N 1.915 121.942 119.950 0.127 0.000 2.391 65 F HA 0.356 4.883 4.527 0.001 0.000 0.359 65 F C 0.784 176.663 175.800 0.131 0.000 1.122 65 F CA -0.675 57.428 58.000 0.172 0.000 1.120 65 F CB 1.086 40.205 39.000 0.199 0.000 1.142 65 F HN 0.223 nan 8.300 nan 0.000 0.483 66 Q N 1.745 121.675 119.800 0.216 0.000 2.373 66 Q HA 0.259 4.599 4.340 0.001 0.000 0.255 66 Q C 0.938 177.037 176.000 0.165 0.000 0.980 66 Q CA 0.172 56.070 55.803 0.157 0.000 0.882 66 Q CB 1.511 30.282 28.738 0.054 0.000 1.249 66 Q HN 0.951 nan 8.270 nan 0.000 0.438 67 G N 1.324 110.205 108.800 0.135 0.000 3.228 67 G HA2 -0.070 3.890 3.960 0.001 0.000 0.245 67 G HA3 -0.070 3.890 3.960 0.001 0.000 0.245 67 G C 0.482 175.414 174.900 0.052 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 0.218 118.939 118.700 0.036 0.000 2.230 68 N HA 0.090 4.830 4.740 0.001 0.000 0.202 68 N C -0.169 175.341 175.510 -0.001 0.000 1.119 68 N CA -0.505 52.547 53.050 0.003 0.000 0.851 68 N CB -0.037 38.429 38.487 -0.035 0.000 0.990 68 N HN -0.034 nan 8.380 nan 0.000 0.497 69 N N 0.430 119.139 118.700 0.015 0.000 2.476 69 N HA 0.187 4.927 4.740 0.001 0.000 0.275 69 N C 0.254 175.774 175.510 0.017 0.000 1.190 69 N CA -0.375 52.682 53.050 0.012 0.000 0.977 69 N CB 1.450 39.950 38.487 0.022 0.000 1.200 69 N HN 0.318 nan 8.380 nan 0.000 0.515 70 S N -0.401 115.306 115.700 0.012 0.000 2.652 70 S HA 0.206 4.677 4.470 0.001 0.000 0.267 70 S C 0.488 175.099 174.600 0.018 0.000 1.201 70 S CA -0.340 57.868 58.200 0.013 0.000 0.996 70 S CB 0.593 63.798 63.200 0.008 0.000 1.054 70 S HN 0.525 nan 8.310 nan 0.000 0.561 71 E N -0.091 120.118 120.200 0.016 0.000 2.444 71 E HA 0.222 4.572 4.350 0.001 0.000 0.191 71 E C 1.030 177.639 176.600 0.015 0.000 1.041 71 E CA -0.071 56.340 56.400 0.018 0.000 0.883 71 E CB 0.160 29.868 29.700 0.013 0.000 1.024 71 E HN 0.699 nan 8.360 nan 0.000 0.470 72 G N 1.026 109.834 108.800 0.013 0.000 3.137 72 G HA2 0.242 4.202 3.960 0.001 0.000 0.163 72 G HA3 0.242 4.202 3.960 0.001 0.000 0.163 72 G C 1.142 176.049 174.900 0.012 0.000 1.602 72 G CA 0.301 45.407 45.100 0.010 0.000 1.067 72 G HN 0.171 nan 8.290 nan 0.000 0.568 73 A N 0.383 123.208 122.820 0.008 0.000 1.933 73 A HA -0.009 4.312 4.320 0.001 0.000 0.218 73 A C 1.749 179.339 177.584 0.009 0.000 1.175 73 A CA 2.241 54.282 52.037 0.007 0.000 0.628 73 A CB -0.485 18.517 19.000 0.003 0.000 0.814 73 A HN 0.544 nan 8.150 nan 0.000 0.444 74 D N -0.222 120.182 120.400 0.007 0.000 2.336 74 D HA 0.348 4.988 4.640 0.001 0.000 0.228 74 D C 1.270 177.579 176.300 0.015 0.000 1.120 74 D CA 0.620 54.623 54.000 0.006 0.000 0.839 74 D CB -0.289 40.509 40.800 -0.002 0.000 0.932 74 D HN 0.305 nan 8.370 nan 0.000 0.509 75 A N 0.556 123.391 122.820 0.025 0.000 2.032 75 A HA -0.232 4.088 4.320 0.001 0.000 0.221 75 A C 2.081 179.700 177.584 0.057 0.000 1.165 75 A CA 1.235 53.297 52.037 0.042 0.000 0.645 75 A CB -0.219 18.808 19.000 0.046 0.000 0.807 75 A HN 0.129 nan 8.150 nan 0.000 0.453 76 Q N -0.469 119.358 119.800 0.045 0.000 2.402 76 Q HA 0.035 4.376 4.340 0.001 0.000 0.206 76 Q C 0.181 176.194 176.000 0.021 0.000 0.919 76 Q CA 0.400 56.234 55.803 0.051 0.000 0.923 76 Q CB -0.625 28.140 28.738 0.045 0.000 1.048 76 Q HN 0.521 nan 8.270 nan 0.000 0.515 77 T N 1.288 115.844 114.554 0.003 0.000 2.738 77 T HA 0.201 4.552 4.350 0.001 0.000 0.277 77 T C 1.143 175.819 174.700 -0.040 0.000 0.981 77 T CA 1.207 63.293 62.100 -0.024 0.000 1.211 77 T CB -0.004 68.847 68.868 -0.027 0.000 0.932 77 T HN 0.585 nan 8.240 nan 0.000 0.522 78 G N 4.066 112.823 108.800 -0.071 0.000 2.259 78 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 78 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 78 G C 0.169 174.971 174.900 -0.163 0.000 1.001 78 G CA -0.653 44.380 45.100 -0.112 0.000 0.627 78 G HN 0.624 nan 8.290 nan 0.000 0.501 79 N N 2.002 120.621 118.700 -0.135 0.000 2.492 79 N HA 0.525 5.265 4.740 0.001 0.000 0.260 79 N C 0.265 175.537 175.510 -0.397 0.000 1.215 79 N CA 0.988 53.884 53.050 -0.257 0.000 0.923 79 N CB 0.840 39.309 38.487 -0.031 0.000 1.092 79 N HN 0.937 nan 8.380 nan 0.000 0.448 80 K N -1.644 118.242 120.400 -0.857 0.000 2.703 80 K HA 0.245 4.566 4.320 0.001 0.000 0.285 80 K C -1.568 174.420 176.600 -1.020 0.000 1.014 80 K CA -0.813 55.060 56.287 -0.690 0.000 0.858 80 K CB 0.180 32.441 32.500 -0.398 0.000 1.467 80 K HN 0.221 nan 8.250 nan 0.000 0.383 81 T N 2.277 116.561 114.554 -0.451 0.000 2.761 81 T HA 0.224 4.574 4.350 0.001 0.000 0.296 81 T C 0.947 175.473 174.700 -0.289 0.000 0.934 81 T CA -0.399 61.550 62.100 -0.250 0.000 1.091 81 T CB 0.882 69.830 68.868 0.133 0.000 0.896 81 T HN 0.490 nan 8.240 nan 0.000 0.515 82 R N 2.171 122.458 120.500 -0.356 0.000 2.090 82 R HA 0.298 4.639 4.340 0.001 0.000 0.219 82 R C 0.197 176.363 176.300 -0.223 0.000 1.100 82 R CA 0.666 56.588 56.100 -0.296 0.000 0.991 82 R CB 0.145 30.270 30.300 -0.292 0.000 0.893 82 R HN 0.445 nan 8.270 nan 0.000 0.443 83 L N -0.706 120.399 121.223 -0.197 0.000 2.388 83 L HA 0.702 5.042 4.340 0.001 0.000 0.264 83 L C -1.303 175.539 176.870 -0.046 0.000 0.998 83 L CA -1.055 53.748 54.840 -0.061 0.000 0.817 83 L CB 2.458 44.526 42.059 0.016 0.000 1.338 83 L HN -0.008 nan 8.230 nan 0.000 0.414 84 A N 3.158 126.018 122.820 0.066 0.000 2.483 84 A HA 0.656 4.976 4.320 0.001 0.000 0.298 84 A C -1.259 176.396 177.584 0.117 0.000 1.052 84 A CA -0.400 51.670 52.037 0.054 0.000 0.978 84 A CB 0.252 19.356 19.000 0.172 0.000 1.506 84 A HN 0.627 nan 8.150 nan 0.000 0.388 85 F N -0.451 119.524 119.950 0.042 0.000 2.741 85 F HA 0.961 5.489 4.527 0.001 0.000 0.313 85 F C -0.352 175.473 175.800 0.042 0.000 1.153 85 F CA -0.768 57.241 58.000 0.016 0.000 0.931 85 F CB 0.997 39.984 39.000 -0.022 0.000 1.335 85 F HN 1.157 nan 8.300 nan 0.000 0.460 86 A N 0.214 123.195 122.820 0.268 0.000 2.539 86 A HA 1.005 5.326 4.320 0.001 0.000 0.296 86 A C -0.660 176.868 177.584 -0.093 0.000 1.073 86 A CA -0.315 51.752 52.037 0.051 0.000 0.700 86 A CB 1.431 20.452 19.000 0.035 0.000 1.296 86 A HN 2.126 nan 8.150 nan 0.000 0.405 87 G N -0.773 107.682 108.800 -0.574 0.000 2.548 87 G HA2 0.605 4.565 3.960 0.001 0.000 0.301 87 G HA3 0.605 4.565 3.960 0.001 0.000 0.301 87 G C -2.038 172.517 174.900 -0.574 0.000 1.349 87 G CA -0.598 44.163 45.100 -0.564 0.000 0.792 87 G HN 0.921 nan 8.290 nan 0.000 0.481 88 L N 0.009 121.252 121.223 0.033 0.000 2.408 88 L HA 0.553 4.894 4.340 0.001 0.000 0.268 88 L C -0.488 176.665 176.870 0.471 0.000 0.986 88 L CA -0.854 54.149 54.840 0.272 0.000 0.820 88 L CB 2.619 44.796 42.059 0.198 0.000 1.303 88 L HN 0.394 nan 8.230 nan 0.000 0.411 89 K N 2.148 122.819 120.400 0.453 0.000 2.182 89 K HA 0.534 4.854 4.320 0.001 0.000 0.262 89 K C -1.578 175.230 176.600 0.347 0.000 0.957 89 K CA -0.753 55.731 56.287 0.328 0.000 0.842 89 K CB 2.086 34.709 32.500 0.206 0.000 1.099 89 K HN 0.300 nan 8.250 nan 0.000 0.438 90 Y N 2.401 122.790 120.300 0.148 0.000 2.327 90 Y HA 0.392 4.942 4.550 0.001 0.000 0.325 90 Y C 0.442 176.408 175.900 0.111 0.000 0.999 90 Y CA -0.458 57.718 58.100 0.127 0.000 1.195 90 Y CB 0.504 39.045 38.460 0.134 0.000 1.132 90 Y HN 0.951 nan 8.280 nan 0.000 0.455 91 A N 3.894 126.604 122.820 -0.183 0.000 5.273 91 A HA -0.351 3.970 4.320 0.001 0.000 0.350 91 A C 0.951 178.459 177.584 -0.126 0.000 1.652 91 A CA 2.379 54.255 52.037 -0.268 0.000 0.709 91 A CB -1.556 17.090 19.000 -0.591 0.000 1.486 91 A HN 0.726 nan 8.150 nan 0.000 0.411 92 D N -0.930 119.397 120.400 -0.122 0.000 2.501 92 D HA 0.382 5.022 4.640 0.001 0.000 0.224 92 D C 1.344 177.712 176.300 0.114 0.000 1.202 92 D CA 0.714 54.719 54.000 0.009 0.000 0.829 92 D CB 0.359 41.194 40.800 0.059 0.000 1.023 92 D HN 0.269 nan 8.370 nan 0.000 0.499 93 V N -0.186 119.776 119.914 0.079 0.000 2.649 93 V HA 0.270 4.391 4.120 0.001 0.000 0.248 93 V C 1.421 177.685 176.094 0.283 0.000 1.054 93 V CA 1.050 63.513 62.300 0.271 0.000 1.073 93 V CB -0.315 31.667 31.823 0.265 0.000 0.699 93 V HN 0.370 nan 8.190 nan 0.000 0.463 94 G N 0.224 109.108 108.800 0.140 0.000 2.353 94 G HA2 0.185 4.145 3.960 0.001 0.000 0.615 94 G HA3 0.185 4.145 3.960 0.001 0.000 0.615 94 G C -0.495 174.482 174.900 0.128 0.000 1.280 94 G CA -0.221 44.878 45.100 -0.001 0.000 1.000 94 G HN 0.924 nan 8.290 nan 0.000 0.516 95 S N -1.303 114.399 115.700 0.003 0.000 2.599 95 S HA 0.898 5.369 4.470 0.001 0.000 0.294 95 S C -1.075 173.726 174.600 0.335 0.000 1.094 95 S CA -0.409 57.912 58.200 0.201 0.000 0.931 95 S CB 2.536 65.814 63.200 0.131 0.000 1.093 95 S HN 2.060 nan 8.310 nan 0.000 0.488 96 F N 1.496 121.602 119.950 0.260 0.000 2.588 96 F HA 0.625 5.152 4.527 0.001 0.000 0.314 96 F C -2.109 173.814 175.800 0.205 0.000 1.134 96 F CA -0.410 57.741 58.000 0.252 0.000 0.961 96 F CB 1.600 40.761 39.000 0.267 0.000 1.239 96 F HN 0.940 nan 8.300 nan 0.000 0.448 97 D N 3.443 123.454 120.400 -0.648 0.000 2.602 97 D HA 0.419 5.059 4.640 0.001 0.000 0.236 97 D C -2.062 173.919 176.300 -0.532 0.000 1.209 97 D CA -0.559 53.180 54.000 -0.436 0.000 0.831 97 D CB 1.988 42.745 40.800 -0.072 0.000 1.478 97 D HN 0.499 nan 8.370 nan 0.000 0.438 98 Y N 0.002 120.125 120.300 -0.294 0.000 2.524 98 Y HA 0.673 5.223 4.550 0.001 0.000 0.347 98 Y C 0.185 176.112 175.900 0.045 0.000 1.005 98 Y CA 0.573 58.585 58.100 -0.148 0.000 1.025 98 Y CB 1.941 40.367 38.460 -0.056 0.000 1.275 98 Y HN 1.028 nan 8.280 nan 0.000 0.460 99 G N 3.692 111.997 108.800 -0.825 0.000 2.260 99 G HA2 -0.004 3.956 3.960 0.001 0.000 0.250 99 G HA3 -0.004 3.956 3.960 0.001 0.000 0.250 99 G C -1.655 173.061 174.900 -0.306 0.000 1.340 99 G CA -1.014 43.819 45.100 -0.446 0.000 1.056 99 G HN 0.750 nan 8.290 nan 0.000 0.471 100 R N 1.136 121.591 120.500 -0.075 0.000 2.205 100 R HA 0.527 4.868 4.340 0.001 0.000 0.342 100 R C -0.464 175.853 176.300 0.029 0.000 1.058 100 R CA -0.352 55.708 56.100 -0.067 0.000 0.904 100 R CB -0.026 30.241 30.300 -0.054 0.000 1.089 100 R HN 0.551 nan 8.270 nan 0.000 0.471 101 N N 2.440 121.078 118.700 -0.103 0.000 2.831 101 N HA 0.213 4.953 4.740 0.001 0.000 0.276 101 N C -1.476 173.941 175.510 -0.155 0.000 1.416 101 N CA -0.726 52.249 53.050 -0.125 0.000 0.799 101 N CB 0.738 38.977 38.487 -0.413 0.000 1.554 101 N HN 0.272 nan 8.380 nan 0.000 0.541 102 Y N 0.001 120.212 120.300 -0.148 0.000 2.397 102 Y HA 0.323 4.874 4.550 0.001 0.000 0.335 102 Y C 1.571 177.450 175.900 -0.034 0.000 1.213 102 Y CA 0.273 58.299 58.100 -0.124 0.000 1.391 102 Y CB 0.482 38.864 38.460 -0.129 0.000 1.293 102 Y HN 0.446 nan 8.280 nan 0.000 0.557 103 G N 0.838 109.740 108.800 0.170 0.000 2.467 103 G HA2 0.316 4.276 3.960 0.001 0.000 0.257 103 G HA3 0.316 4.276 3.960 0.001 0.000 0.257 103 G C 0.905 175.980 174.900 0.291 0.000 1.227 103 G CA -0.290 44.957 45.100 0.245 0.000 0.835 103 G HN 0.759 nan 8.290 nan 0.000 0.556 104 V N 1.387 121.458 119.914 0.261 0.000 2.324 104 V HA -0.202 3.919 4.120 0.001 0.000 0.250 104 V C 2.620 178.798 176.094 0.139 0.000 1.060 104 V CA 1.848 64.237 62.300 0.149 0.000 1.042 104 V CB -1.133 30.724 31.823 0.057 0.000 0.650 104 V HN 0.406 nan 8.190 nan 0.000 0.450 105 V N -0.589 119.425 119.914 0.166 0.000 3.186 105 V HA -0.192 3.928 4.120 0.001 0.000 0.270 105 V C 2.250 178.431 176.094 0.144 0.000 1.149 105 V CA 1.987 64.363 62.300 0.127 0.000 1.160 105 V CB -1.372 30.532 31.823 0.135 0.000 0.758 105 V HN 0.707 nan 8.190 nan 0.000 0.516 106 Y N 1.177 121.531 120.300 0.091 0.000 2.457 106 Y HA -0.111 4.440 4.550 0.001 0.000 0.292 106 Y C 2.151 178.056 175.900 0.008 0.000 1.125 106 Y CA 1.015 59.161 58.100 0.078 0.000 1.254 106 Y CB -0.095 38.472 38.460 0.179 0.000 1.012 106 Y HN 0.323 nan 8.280 nan 0.000 0.555 107 D N 0.267 120.674 120.400 0.011 0.000 2.172 107 D HA -0.256 4.385 4.640 0.001 0.000 0.196 107 D C 2.102 178.246 176.300 -0.261 0.000 0.999 107 D CA 1.574 55.519 54.000 -0.092 0.000 0.856 107 D CB -0.308 40.477 40.800 -0.026 0.000 0.934 107 D HN 0.519 nan 8.370 nan 0.000 0.453 108 A N 0.402 123.064 122.820 -0.262 0.000 1.844 108 A HA 0.024 4.345 4.320 0.001 0.000 0.212 108 A C 2.379 179.728 177.584 -0.393 0.000 1.221 108 A CA 0.323 52.122 52.037 -0.396 0.000 0.607 108 A CB -0.798 18.082 19.000 -0.200 0.000 0.878 108 A HN 0.159 nan 8.150 nan 0.000 0.451 109 L N 0.137 121.190 121.223 -0.283 0.000 2.189 109 L HA -0.189 4.152 4.340 0.001 0.000 0.214 109 L C 2.663 179.311 176.870 -0.371 0.000 1.097 109 L CA 0.902 55.595 54.840 -0.244 0.000 0.764 109 L CB -0.849 41.139 42.059 -0.117 0.000 0.900 109 L HN 0.531 nan 8.230 nan 0.000 0.436 110 G N -0.903 107.459 108.800 -0.730 0.000 2.475 110 G HA2 -0.311 3.649 3.960 0.001 0.000 0.220 110 G HA3 -0.311 3.649 3.960 0.001 0.000 0.220 110 G C 1.270 176.143 174.900 -0.044 0.000 1.125 110 G CA 0.521 45.232 45.100 -0.649 0.000 0.755 110 G HN 0.236 nan 8.290 nan 0.000 0.565 111 Y N 1.759 121.974 120.300 -0.143 0.000 2.114 111 Y HA -0.171 4.380 4.550 0.001 0.000 0.282 111 Y C 3.248 179.217 175.900 0.116 0.000 1.165 111 Y CA 1.510 59.627 58.100 0.029 0.000 1.148 111 Y CB -1.004 37.468 38.460 0.020 0.000 0.972 111 Y HN 0.357 nan 8.280 nan 0.000 0.504 112 T N -3.528 111.153 114.554 0.211 0.000 3.086 112 T HA 0.042 4.392 4.350 0.001 0.000 0.250 112 T C 0.678 175.434 174.700 0.094 0.000 1.074 112 T CA 0.298 62.497 62.100 0.165 0.000 0.988 112 T CB -0.149 68.793 68.868 0.124 0.000 0.988 112 T HN -0.033 nan 8.240 nan 0.000 0.530 113 D N 1.293 121.726 120.400 0.056 0.000 2.767 113 D HA 0.160 4.800 4.640 0.001 0.000 0.231 113 D C 0.761 177.068 176.300 0.011 0.000 1.105 113 D CA -0.061 53.973 54.000 0.056 0.000 1.024 113 D CB -0.173 40.688 40.800 0.102 0.000 1.123 113 D HN 0.269 nan 8.370 nan 0.000 0.470 114 M N 0.234 119.827 119.600 -0.013 0.000 2.279 114 M HA 0.133 4.613 4.480 0.001 0.000 0.299 114 M C 0.548 176.799 176.300 -0.080 0.000 0.970 114 M CA -0.117 55.120 55.300 -0.104 0.000 1.065 114 M CB 0.121 32.589 32.600 -0.220 0.000 1.669 114 M HN 0.076 nan 8.290 nan 0.000 0.582 115 L N 1.707 122.917 121.223 -0.021 0.000 2.492 115 L HA -0.029 4.311 4.340 0.001 0.000 0.280 115 L C -0.973 175.813 176.870 -0.139 0.000 1.240 115 L CA -0.833 53.989 54.840 -0.029 0.000 0.831 115 L CB -0.483 41.605 42.059 0.048 0.000 1.100 115 L HN -0.052 nan 8.230 nan 0.000 0.505 116 P HA -0.172 nan 4.420 nan 0.000 0.216 116 P C 0.825 177.695 177.300 -0.716 0.000 1.150 116 P CA 1.223 64.025 63.100 -0.497 0.000 0.837 116 P CB 0.382 31.830 31.700 -0.420 0.000 0.786 117 E N -2.904 116.997 120.200 -0.498 0.000 3.203 117 E HA 0.147 4.498 4.350 0.001 0.000 0.200 117 E C 0.780 177.123 176.600 -0.427 0.000 1.089 117 E CA 0.183 56.260 56.400 -0.539 0.000 1.430 117 E CB -0.409 28.843 29.700 -0.746 0.000 1.328 117 E HN -0.088 nan 8.360 nan 0.000 0.580 118 F N 0.777 120.731 119.950 0.006 0.000 2.415 118 F HA 0.658 5.186 4.527 0.001 0.000 0.220 118 F C 1.586 177.422 175.800 0.060 0.000 0.876 118 F CA 0.252 58.285 58.000 0.054 0.000 1.067 118 F CB -0.711 38.329 39.000 0.066 0.000 2.152 118 F HN 0.223 nan 8.300 nan 0.000 0.651 119 G N -0.946 108.077 108.800 0.371 0.000 2.796 119 G HA2 0.316 4.276 3.960 0.001 0.000 0.226 119 G HA3 0.316 4.276 3.960 0.001 0.000 0.226 119 G C 0.557 175.562 174.900 0.174 0.000 1.381 119 G CA -0.135 45.126 45.100 0.269 0.000 0.867 119 G HN 1.924 nan 8.290 nan 0.000 0.552 120 G N -1.154 107.713 108.800 0.111 0.000 2.305 120 G HA2 -0.162 3.799 3.960 0.001 0.000 0.287 120 G HA3 -0.162 3.799 3.960 0.001 0.000 0.287 120 G C 0.643 175.538 174.900 -0.008 0.000 1.036 120 G CA 1.339 46.480 45.100 0.068 0.000 0.887 120 G HN 1.328 nan 8.290 nan 0.000 0.505 121 D N -0.403 119.986 120.400 -0.019 0.000 2.178 121 D HA -0.016 4.625 4.640 0.001 0.000 0.201 121 D C 2.596 178.648 176.300 -0.413 0.000 0.980 121 D CA 1.886 55.815 54.000 -0.118 0.000 0.842 121 D CB -0.040 40.765 40.800 0.008 0.000 0.948 121 D HN 0.627 nan 8.370 nan 0.000 0.472 122 T N -2.466 111.916 114.554 -0.288 0.000 3.188 122 T HA 0.388 4.738 4.350 0.001 0.000 0.250 122 T C 0.876 175.439 174.700 -0.229 0.000 1.077 122 T CA -0.236 61.685 62.100 -0.298 0.000 0.967 122 T CB 0.200 69.022 68.868 -0.077 0.000 1.006 122 T HN 0.056 nan 8.240 nan 0.000 0.552 123 A N 1.255 123.937 122.820 -0.230 0.000 3.175 123 A HA 0.580 4.900 4.320 0.001 0.000 0.289 123 A C -0.501 177.027 177.584 -0.094 0.000 1.429 123 A CA -0.913 51.121 52.037 -0.006 0.000 1.155 123 A CB -0.791 18.338 19.000 0.215 0.000 1.169 123 A HN 0.551 nan 8.150 nan 0.000 0.574 124 Y N 0.429 120.747 120.300 0.031 0.000 2.457 124 Y HA 0.237 4.788 4.550 0.001 0.000 0.341 124 Y C 1.267 177.127 175.900 -0.067 0.000 1.240 124 Y CA 0.420 58.508 58.100 -0.020 0.000 1.437 124 Y CB 0.645 39.096 38.460 -0.015 0.000 1.328 124 Y HN 0.426 nan 8.280 nan 0.000 0.588 125 S N 1.446 117.176 115.700 0.050 0.000 2.601 125 S HA 0.053 4.523 4.470 0.001 0.000 0.271 125 S C -0.157 174.394 174.600 -0.081 0.000 1.305 125 S CA -0.683 57.471 58.200 -0.076 0.000 1.022 125 S CB 0.305 63.429 63.200 -0.127 0.000 0.940 125 S HN 0.771 nan 8.310 nan 0.000 0.525 126 D N 0.953 121.266 120.400 -0.144 0.000 2.737 126 D HA -0.168 4.473 4.640 0.001 0.000 0.233 126 D C -0.482 175.691 176.300 -0.212 0.000 1.155 126 D CA 0.926 54.816 54.000 -0.184 0.000 0.667 126 D CB -0.768 39.931 40.800 -0.169 0.000 1.060 126 D HN 0.589 nan 8.370 nan 0.000 0.427 127 D N -0.984 119.332 120.400 -0.140 0.000 3.018 127 D HA 0.277 4.918 4.640 0.001 0.000 0.331 127 D C 0.791 177.083 176.300 -0.013 0.000 1.334 127 D CA -0.606 53.337 54.000 -0.096 0.000 0.900 127 D CB -0.150 40.713 40.800 0.105 0.000 1.059 127 D HN 0.003 nan 8.370 nan 0.000 0.498 128 F N -0.634 119.209 119.950 -0.178 0.000 2.306 128 F HA -0.392 4.135 4.527 0.001 0.000 0.519 128 F C 1.130 176.666 175.800 -0.440 0.000 0.600 128 F CA 1.213 58.974 58.000 -0.399 0.000 0.893 128 F CB -1.372 37.446 39.000 -0.305 0.000 3.425 128 F HN 0.138 nan 8.300 nan 0.000 0.200 129 F N -0.077 120.013 119.950 0.234 0.000 2.721 129 F HA 0.278 4.805 4.527 0.001 0.000 0.301 129 F C 1.665 177.541 175.800 0.126 0.000 1.096 129 F CA 0.652 58.725 58.000 0.121 0.000 1.308 129 F CB -0.058 38.977 39.000 0.058 0.000 1.086 129 F HN 0.172 nan 8.300 nan 0.000 0.587 130 V N -2.638 117.445 119.914 0.282 0.000 3.649 130 V HA 0.625 4.746 4.120 0.001 0.000 0.275 130 V C 0.782 177.018 176.094 0.237 0.000 1.281 130 V CA 0.825 63.282 62.300 0.262 0.000 1.143 130 V CB -0.580 31.384 31.823 0.235 0.000 0.892 130 V HN 0.139 nan 8.190 nan 0.000 0.441 131 G N -0.290 108.578 108.800 0.114 0.000 2.706 131 G HA2 0.472 4.432 3.960 0.001 0.000 0.307 131 G HA3 0.472 4.432 3.960 0.001 0.000 0.307 131 G C -1.217 173.545 174.900 -0.231 0.000 1.307 131 G CA -1.388 43.671 45.100 -0.069 0.000 0.790 131 G HN 0.180 nan 8.290 nan 0.000 0.503 132 R N -0.157 120.068 120.500 -0.459 0.000 2.449 132 R HA 0.421 4.761 4.340 0.001 0.000 0.296 132 R C -0.096 176.027 176.300 -0.295 0.000 1.047 132 R CA 0.025 55.814 56.100 -0.518 0.000 1.018 132 R CB 0.746 30.663 30.300 -0.639 0.000 0.962 132 R HN 0.536 nan 8.270 nan 0.000 0.428 133 V N -0.628 119.142 119.914 -0.240 0.000 3.040 133 V HA 0.779 4.899 4.120 0.001 0.000 0.312 133 V C 0.228 176.215 176.094 -0.178 0.000 1.115 133 V CA -1.156 61.024 62.300 -0.199 0.000 0.998 133 V CB 1.982 33.688 31.823 -0.196 0.000 1.042 133 V HN 0.760 nan 8.190 nan 0.000 0.433 134 G N 0.170 108.873 108.800 -0.161 0.000 2.400 134 G HA2 0.585 4.545 3.960 0.001 0.000 0.301 134 G HA3 0.585 4.545 3.960 0.001 0.000 0.301 134 G C 0.779 175.590 174.900 -0.149 0.000 1.154 134 G CA -0.158 44.854 45.100 -0.146 0.000 0.852 134 G HN 2.447 nan 8.290 nan 0.000 0.511 135 G N -0.877 107.787 108.800 -0.227 0.000 2.351 135 G HA2 0.134 4.094 3.960 0.001 0.000 0.297 135 G HA3 0.134 4.094 3.960 0.001 0.000 0.297 135 G C 0.047 174.876 174.900 -0.118 0.000 1.054 135 G CA 0.292 45.249 45.100 -0.238 0.000 1.123 135 G HN 1.912 nan 8.290 nan 0.000 0.512 136 V N -2.083 117.687 119.914 -0.240 0.000 2.448 136 V HA 0.929 5.050 4.120 0.001 0.000 0.295 136 V C 0.401 176.521 176.094 0.044 0.000 1.025 136 V CA -0.789 61.504 62.300 -0.012 0.000 0.859 136 V CB 1.733 33.543 31.823 -0.021 0.000 0.988 136 V HN 1.720 nan 8.190 nan 0.000 0.431 137 A N 3.556 126.567 122.820 0.317 0.000 2.276 137 A HA 0.750 5.070 4.320 0.001 0.000 0.300 137 A C 0.376 178.091 177.584 0.218 0.000 1.235 137 A CA -0.313 51.906 52.037 0.304 0.000 0.867 137 A CB 0.264 19.575 19.000 0.518 0.000 1.137 137 A HN 0.985 nan 8.150 nan 0.000 0.527 138 T N 2.785 117.313 114.554 -0.044 0.000 2.791 138 T HA 0.408 4.758 4.350 0.001 0.000 0.288 138 T C -0.978 173.796 174.700 0.122 0.000 0.999 138 T CA -0.070 62.057 62.100 0.045 0.000 0.952 138 T CB 0.459 69.286 68.868 -0.068 0.000 0.938 138 T HN 0.506 nan 8.240 nan 0.000 0.444 139 Y N 3.739 124.152 120.300 0.187 0.000 2.330 139 Y HA 0.635 5.186 4.550 0.001 0.000 0.336 139 Y C -0.067 175.827 175.900 -0.010 0.000 1.036 139 Y CA -1.090 57.128 58.100 0.196 0.000 1.125 139 Y CB 0.788 39.422 38.460 0.290 0.000 1.194 139 Y HN 0.519 nan 8.280 nan 0.000 0.469 140 R N 4.648 124.643 120.500 -0.841 0.000 2.750 140 R HA 0.391 4.732 4.340 0.001 0.000 0.281 140 R C -1.420 174.182 176.300 -1.164 0.000 0.972 140 R CA -1.120 54.467 56.100 -0.856 0.000 0.912 140 R CB 1.977 32.029 30.300 -0.413 0.000 1.187 140 R HN 0.731 nan 8.270 nan 0.000 0.464 141 N N 0.602 118.642 118.700 -1.100 0.000 2.352 141 N HA 0.220 4.961 4.740 0.001 0.000 0.291 141 N C -1.519 173.684 175.510 -0.512 0.000 1.040 141 N CA -0.217 52.277 53.050 -0.927 0.000 0.864 141 N CB 2.154 39.832 38.487 -1.349 0.000 1.440 141 N HN 0.395 nan 8.380 nan 0.000 0.483 142 S N 2.152 117.663 115.700 -0.314 0.000 2.462 142 S HA 0.304 4.775 4.470 0.001 0.000 0.294 142 S C -0.109 174.463 174.600 -0.048 0.000 1.144 142 S CA -0.515 57.599 58.200 -0.143 0.000 1.088 142 S CB 0.498 63.633 63.200 -0.109 0.000 1.009 142 S HN 0.696 nan 8.310 nan 0.000 0.484 143 N N 1.931 120.659 118.700 0.047 0.000 2.714 143 N HA -0.217 4.524 4.740 0.001 0.000 0.253 143 N C -0.156 175.506 175.510 0.253 0.000 1.024 143 N CA 0.436 53.572 53.050 0.143 0.000 0.726 143 N CB -1.629 36.920 38.487 0.103 0.000 0.908 143 N HN 0.823 nan 8.380 nan 0.000 0.542 144 F N 0.188 120.205 119.950 0.111 0.000 2.667 144 F HA -0.347 4.181 4.527 0.001 0.000 0.195 144 F C 0.113 176.086 175.800 0.289 0.000 1.054 144 F CA 1.459 59.565 58.000 0.176 0.000 0.827 144 F CB -1.412 37.742 39.000 0.257 0.000 0.671 144 F HN 0.344 nan 8.300 nan 0.000 0.845 145 F N -0.643 119.342 119.950 0.058 0.000 2.844 145 F HA -0.176 4.351 4.527 0.001 0.000 0.288 145 F C 1.457 177.303 175.800 0.076 0.000 0.732 145 F CA 0.994 59.009 58.000 0.025 0.000 1.378 145 F CB -1.582 37.398 39.000 -0.033 0.000 1.597 145 F HN 0.831 nan 8.300 nan 0.000 0.376 146 G N -0.357 108.565 108.800 0.203 0.000 2.162 146 G HA2 -0.346 3.615 3.960 0.001 0.000 0.260 146 G HA3 -0.346 3.615 3.960 0.001 0.000 0.260 146 G C 0.884 175.902 174.900 0.197 0.000 0.976 146 G CA 0.388 45.585 45.100 0.161 0.000 0.655 146 G HN 0.536 nan 8.290 nan 0.000 0.533 147 L N -0.783 120.618 121.223 0.297 0.000 2.202 147 L HA 0.255 4.596 4.340 0.001 0.000 0.205 147 L C 0.790 177.797 176.870 0.228 0.000 1.083 147 L CA 0.807 55.814 54.840 0.278 0.000 0.790 147 L CB 0.109 42.403 42.059 0.391 0.000 0.942 147 L HN 0.148 nan 8.230 nan 0.000 0.452 148 V N -0.168 119.910 119.914 0.273 0.000 2.483 148 V HA 0.267 4.388 4.120 0.001 0.000 0.297 148 V C -0.915 175.309 176.094 0.217 0.000 1.027 148 V CA -0.984 61.446 62.300 0.217 0.000 0.855 148 V CB 1.848 33.787 31.823 0.192 0.000 0.995 148 V HN -0.027 nan 8.190 nan 0.000 0.424 149 D N 3.395 123.904 120.400 0.181 0.000 2.390 149 D HA 0.454 5.094 4.640 0.001 0.000 0.249 149 D C 1.219 177.584 176.300 0.108 0.000 1.144 149 D CA 1.763 55.845 54.000 0.136 0.000 0.880 149 D CB 1.483 42.353 40.800 0.117 0.000 1.182 149 D HN 0.998 nan 8.370 nan 0.000 0.451 150 G N 1.990 110.793 108.800 0.006 0.000 2.179 150 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 150 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 150 G C 0.175 175.003 174.900 -0.121 0.000 0.977 150 G CA 0.180 45.171 45.100 -0.181 0.000 0.641 150 G HN 0.475 nan 8.290 nan 0.000 0.533 151 L N 2.026 123.348 121.223 0.165 0.000 2.264 151 L HA 0.644 4.985 4.340 0.001 0.000 0.287 151 L C -0.543 176.486 176.870 0.265 0.000 1.039 151 L CA -1.072 53.969 54.840 0.334 0.000 0.829 151 L CB 0.577 42.887 42.059 0.418 0.000 1.211 151 L HN 0.184 nan 8.230 nan 0.000 0.427 152 N N 5.231 124.060 118.700 0.214 0.000 2.314 152 N HA 0.585 5.326 4.740 0.001 0.000 0.304 152 N C -1.021 174.634 175.510 0.241 0.000 1.073 152 N CA -0.249 52.887 53.050 0.143 0.000 0.822 152 N CB 2.181 40.677 38.487 0.015 0.000 1.280 152 N HN 0.474 nan 8.380 nan 0.000 0.489 153 F N -0.881 119.064 119.950 -0.009 0.000 2.650 153 F HA 0.939 5.467 4.527 0.001 0.000 0.320 153 F C -1.335 174.435 175.800 -0.050 0.000 1.091 153 F CA -1.352 56.654 58.000 0.010 0.000 0.962 153 F CB 1.328 40.372 39.000 0.073 0.000 1.363 153 F HN 0.507 nan 8.300 nan 0.000 0.482 154 A N 1.376 124.200 122.820 0.007 0.000 2.513 154 A HA 0.637 4.957 4.320 0.001 0.000 0.296 154 A C -2.165 175.492 177.584 0.122 0.000 1.052 154 A CA -0.516 51.462 52.037 -0.098 0.000 0.714 154 A CB 1.235 20.169 19.000 -0.110 0.000 1.279 154 A HN 1.641 nan 8.150 nan 0.000 0.397 155 V N 2.093 122.127 119.914 0.200 0.000 2.581 155 V HA 0.824 4.944 4.120 0.001 0.000 0.303 155 V C -0.457 175.716 176.094 0.132 0.000 1.041 155 V CA -0.262 62.139 62.300 0.168 0.000 0.907 155 V CB 1.605 33.569 31.823 0.236 0.000 0.994 155 V HN 1.032 nan 8.190 nan 0.000 0.442 156 Q N 4.423 124.210 119.800 -0.022 0.000 2.289 156 Q HA 0.472 4.813 4.340 0.001 0.000 0.270 156 Q C -2.245 173.746 176.000 -0.015 0.000 1.038 156 Q CA -0.640 55.216 55.803 0.088 0.000 0.812 156 Q CB 2.331 31.161 28.738 0.153 0.000 1.300 156 Q HN 0.823 nan 8.270 nan 0.000 0.427 157 Y N 2.509 122.965 120.300 0.260 0.000 2.331 157 Y HA 0.429 4.979 4.550 0.001 0.000 0.338 157 Y C -0.438 175.610 175.900 0.248 0.000 0.992 157 Y CA -0.955 57.300 58.100 0.259 0.000 1.121 157 Y CB 1.455 40.049 38.460 0.224 0.000 1.184 157 Y HN 0.487 nan 8.280 nan 0.000 0.469 158 L N 4.055 125.491 121.223 0.355 0.000 2.276 158 L HA 0.661 5.002 4.340 0.001 0.000 0.286 158 L C 0.437 177.404 176.870 0.162 0.000 1.024 158 L CA -0.206 54.744 54.840 0.184 0.000 0.826 158 L CB 0.414 42.458 42.059 -0.025 0.000 1.211 158 L HN 0.744 nan 8.230 nan 0.000 0.422 159 G N 3.665 112.562 108.800 0.161 0.000 2.491 159 G HA2 0.082 4.043 3.960 0.001 0.000 0.238 159 G HA3 0.082 4.043 3.960 0.001 0.000 0.238 159 G C -0.406 174.540 174.900 0.076 0.000 1.277 159 G CA -0.578 44.607 45.100 0.142 0.000 0.851 159 G HN 0.857 nan 8.290 nan 0.000 0.573 160 K N 1.098 121.541 120.400 0.072 0.000 2.447 160 K HA 0.031 4.351 4.320 0.001 0.000 0.281 160 K C -0.587 176.023 176.600 0.015 0.000 1.031 160 K CA 0.011 56.322 56.287 0.041 0.000 1.019 160 K CB 0.204 32.731 32.500 0.046 0.000 0.918 160 K HN 0.380 nan 8.250 nan 0.000 0.476 161 N N 4.672 123.361 118.700 -0.020 0.000 2.682 161 N HA 0.092 4.832 4.740 0.001 0.000 0.252 161 N C -1.488 173.994 175.510 -0.046 0.000 1.081 161 N CA -0.415 52.611 53.050 -0.040 0.000 0.844 161 N CB 1.555 39.995 38.487 -0.079 0.000 1.167 161 N HN 0.612 nan 8.380 nan 0.000 0.523 162 E N 2.001 122.187 120.200 -0.023 0.000 1.924 162 E HA 0.191 4.541 4.350 0.001 0.000 0.261 162 E C 0.199 176.785 176.600 -0.023 0.000 1.088 162 E CA -0.191 56.197 56.400 -0.020 0.000 0.909 162 E CB 1.087 30.785 29.700 -0.005 0.000 1.112 162 E HN 0.251 nan 8.360 nan 0.000 0.425 163 R N 1.075 121.553 120.500 -0.036 0.000 2.519 163 R HA 0.184 4.525 4.340 0.001 0.000 0.244 163 R C 0.686 176.970 176.300 -0.027 0.000 1.241 163 R CA -0.794 55.285 56.100 -0.035 0.000 1.120 163 R CB 0.521 30.790 30.300 -0.052 0.000 1.333 163 R HN 0.273 nan 8.270 nan 0.000 0.587 164 D N 0.404 120.787 120.400 -0.028 0.000 2.149 164 D HA -0.053 4.588 4.640 0.001 0.000 0.201 164 D C 0.230 176.515 176.300 -0.025 0.000 0.972 164 D CA 1.386 55.372 54.000 -0.023 0.000 0.835 164 D CB 0.010 40.795 40.800 -0.025 0.000 0.966 164 D HN 0.363 nan 8.370 nan 0.000 0.476 165 T N 0.083 114.616 114.554 -0.035 0.000 2.922 165 T HA 0.429 4.779 4.350 0.001 0.000 0.285 165 T C 1.212 175.901 174.700 -0.020 0.000 1.005 165 T CA -0.272 61.805 62.100 -0.037 0.000 1.061 165 T CB 2.054 70.888 68.868 -0.058 0.000 1.007 165 T HN -0.043 nan 8.240 nan 0.000 0.502 166 A N 2.110 124.928 122.820 -0.004 0.000 1.929 166 A HA -0.010 4.310 4.320 0.001 0.000 0.216 166 A C 2.211 179.855 177.584 0.100 0.000 1.176 166 A CA 1.176 53.252 52.037 0.066 0.000 0.628 166 A CB -0.447 18.606 19.000 0.088 0.000 0.816 166 A HN 0.669 nan 8.150 nan 0.000 0.444 167 R N -0.006 120.473 120.500 -0.034 0.000 2.120 167 R HA -0.023 4.317 4.340 0.001 0.000 0.234 167 R C 1.313 177.572 176.300 -0.069 0.000 1.123 167 R CA 1.410 57.452 56.100 -0.097 0.000 0.975 167 R CB -0.202 29.991 30.300 -0.179 0.000 0.866 167 R HN 0.306 nan 8.270 nan 0.000 0.446 168 R N 0.010 120.461 120.500 -0.083 0.000 2.468 168 R HA 0.326 4.666 4.340 0.001 0.000 0.280 168 R C -0.150 176.059 176.300 -0.151 0.000 0.963 168 R CA 0.004 56.030 56.100 -0.124 0.000 1.083 168 R CB 0.553 30.789 30.300 -0.106 0.000 1.200 168 R HN 0.064 nan 8.270 nan 0.000 0.541 169 S N 1.836 117.452 115.700 -0.140 0.000 2.758 169 S HA 0.505 4.975 4.470 0.001 0.000 0.292 169 S C -0.060 174.349 174.600 -0.317 0.000 1.131 169 S CA -0.669 57.435 58.200 -0.158 0.000 0.997 169 S CB 1.620 64.779 63.200 -0.068 0.000 1.111 169 S HN 0.469 nan 8.310 nan 0.000 0.552 170 N N -0.594 117.973 118.700 -0.223 0.000 3.993 170 N HA 0.156 4.896 4.740 0.001 0.000 0.204 170 N C -0.583 174.925 175.510 -0.003 0.000 1.071 170 N CA -0.726 52.198 53.050 -0.211 0.000 1.076 170 N CB 0.422 38.609 38.487 -0.501 0.000 1.644 170 N HN 0.656 nan 8.380 nan 0.000 0.650 171 G N 0.329 109.204 108.800 0.124 0.000 2.509 171 G HA2 0.287 4.248 3.960 0.001 0.000 0.269 171 G HA3 0.287 4.248 3.960 0.001 0.000 0.269 171 G C -0.509 174.453 174.900 0.103 0.000 1.416 171 G CA -0.361 44.793 45.100 0.091 0.000 1.052 171 G HN 0.670 nan 8.290 nan 0.000 0.542 172 D N -0.128 120.332 120.400 0.100 0.000 2.345 172 D HA 0.500 5.141 4.640 0.001 0.000 0.247 172 D C 0.369 176.762 176.300 0.154 0.000 1.108 172 D CA 0.662 54.738 54.000 0.127 0.000 0.894 172 D CB 1.480 42.353 40.800 0.122 0.000 1.203 172 D HN 0.584 nan 8.370 nan 0.000 0.430 173 G N -0.199 108.730 108.800 0.215 0.000 2.673 173 G HA2 0.490 4.450 3.960 0.001 0.000 0.292 173 G HA3 0.490 4.450 3.960 0.001 0.000 0.292 173 G C -1.232 173.892 174.900 0.374 0.000 1.450 173 G CA -0.449 44.828 45.100 0.294 0.000 0.837 173 G HN 0.322 nan 8.290 nan 0.000 0.505 174 V N -0.575 119.478 119.914 0.232 0.000 3.103 174 V HA 1.033 5.154 4.120 0.001 0.000 0.318 174 V C 0.759 176.701 176.094 -0.253 0.000 1.114 174 V CA 0.269 62.569 62.300 -0.000 0.000 1.020 174 V CB 1.899 33.650 31.823 -0.120 0.000 1.085 174 V HN 1.584 nan 8.190 nan 0.000 0.446 175 G N -0.498 108.087 108.800 -0.358 0.000 2.576 175 G HA2 0.729 4.689 3.960 0.001 0.000 0.290 175 G HA3 0.729 4.689 3.960 0.001 0.000 0.290 175 G C -0.845 173.926 174.900 -0.216 0.000 1.442 175 G CA 0.082 44.870 45.100 -0.520 0.000 0.792 175 G HN 1.195 nan 8.290 nan 0.000 0.491 176 G N -1.232 107.499 108.800 -0.115 0.000 2.645 176 G HA2 0.900 4.860 3.960 0.001 0.000 0.292 176 G HA3 0.900 4.860 3.960 0.001 0.000 0.292 176 G C -0.826 174.107 174.900 0.054 0.000 1.415 176 G CA 0.425 45.536 45.100 0.018 0.000 0.785 176 G HN 1.959 nan 8.290 nan 0.000 0.483 177 S N -1.070 114.692 115.700 0.103 0.000 2.543 177 S HA 0.680 5.150 4.470 0.001 0.000 0.273 177 S C -1.266 173.426 174.600 0.155 0.000 1.152 177 S CA -0.733 57.527 58.200 0.100 0.000 0.910 177 S CB 1.354 64.588 63.200 0.057 0.000 1.105 177 S HN 0.753 nan 8.310 nan 0.000 0.465 178 I N 2.993 123.648 120.570 0.142 0.000 2.418 178 I HA 0.574 4.744 4.170 0.001 0.000 0.287 178 I C -0.185 176.021 176.117 0.147 0.000 1.008 178 I CA -0.529 60.880 61.300 0.180 0.000 1.104 178 I CB 2.101 40.192 38.000 0.152 0.000 1.264 178 I HN 0.861 nan 8.210 nan 0.000 0.438 179 S N 6.126 121.926 115.700 0.167 0.000 2.532 179 S HA 0.567 5.038 4.470 0.001 0.000 0.299 179 S C -1.309 173.431 174.600 0.233 0.000 1.105 179 S CA -0.638 57.663 58.200 0.168 0.000 1.018 179 S CB 1.636 64.906 63.200 0.117 0.000 1.021 179 S HN 0.520 nan 8.310 nan 0.000 0.483 180 Y N 1.937 122.315 120.300 0.130 0.000 2.341 180 Y HA 0.577 5.127 4.550 0.001 0.000 0.338 180 Y C -0.650 175.349 175.900 0.165 0.000 0.965 180 Y CA -0.521 57.659 58.100 0.133 0.000 1.108 180 Y CB 1.553 40.076 38.460 0.105 0.000 1.180 180 Y HN 0.830 nan 8.280 nan 0.000 0.458 181 E N 5.948 125.874 120.200 -0.456 0.000 2.224 181 E HA 0.198 4.549 4.350 0.001 0.000 0.265 181 E C -2.141 174.243 176.600 -0.360 0.000 0.878 181 E CA -0.989 55.271 56.400 -0.234 0.000 0.759 181 E CB 2.565 32.201 29.700 -0.108 0.000 1.164 181 E HN 0.611 nan 8.360 nan 0.000 0.414 182 Y N 2.750 122.949 120.300 -0.169 0.000 2.445 182 Y HA 0.146 4.697 4.550 0.001 0.000 0.332 182 Y C -0.628 175.351 175.900 0.132 0.000 1.037 182 Y CA -0.593 57.483 58.100 -0.040 0.000 1.296 182 Y CB 0.628 39.181 38.460 0.154 0.000 1.099 182 Y HN 0.756 nan 8.280 nan 0.000 0.496 183 E N 4.790 124.777 120.200 -0.355 0.000 2.689 183 E HA -0.199 4.152 4.350 0.001 0.000 0.165 183 E C 0.934 177.531 176.600 -0.005 0.000 1.609 183 E CA 1.106 57.320 56.400 -0.310 0.000 0.674 183 E CB -1.087 28.233 29.700 -0.633 0.000 1.103 183 E HN 1.488 nan 8.360 nan 0.000 0.373 184 G N 1.555 110.269 108.800 -0.144 0.000 2.304 184 G HA2 -0.349 3.611 3.960 0.001 0.000 0.252 184 G HA3 -0.349 3.611 3.960 0.001 0.000 0.252 184 G C 0.065 174.689 174.900 -0.459 0.000 1.014 184 G CA 0.461 45.322 45.100 -0.398 0.000 0.619 184 G HN 0.405 nan 8.290 nan 0.000 0.525 185 F N 0.904 120.852 119.950 -0.004 0.000 2.470 185 F HA 0.665 5.192 4.527 0.001 0.000 0.329 185 F C 0.835 176.653 175.800 0.029 0.000 1.072 185 F CA 0.040 58.087 58.000 0.079 0.000 0.989 185 F CB 2.330 41.448 39.000 0.197 0.000 1.193 185 F HN 0.330 nan 8.300 nan 0.000 0.481 186 G N 2.542 111.476 108.800 0.224 0.000 2.753 186 G HA2 0.590 4.550 3.960 0.001 0.000 0.295 186 G HA3 0.590 4.550 3.960 0.001 0.000 0.295 186 G C -2.147 172.971 174.900 0.363 0.000 1.437 186 G CA -0.461 44.769 45.100 0.217 0.000 1.094 186 G HN 0.683 nan 8.290 nan 0.000 0.540 187 I N 2.164 122.952 120.570 0.364 0.000 2.509 187 I HA 0.721 4.892 4.170 0.001 0.000 0.293 187 I C -0.954 175.299 176.117 0.227 0.000 1.020 187 I CA -1.027 60.459 61.300 0.311 0.000 1.088 187 I CB 2.118 40.265 38.000 0.246 0.000 1.267 187 I HN 0.272 nan 8.210 nan 0.000 0.430 188 V N 5.446 125.416 119.914 0.093 0.000 2.841 188 V HA 0.782 4.903 4.120 0.001 0.000 0.310 188 V C 0.003 176.098 176.094 0.001 0.000 1.090 188 V CA -0.568 61.717 62.300 -0.026 0.000 0.930 188 V CB 1.681 33.312 31.823 -0.319 0.000 1.014 188 V HN 0.863 nan 8.190 nan 0.000 0.425 189 G N 1.690 110.515 108.800 0.043 0.000 2.643 189 G HA2 0.842 4.802 3.960 0.001 0.000 0.305 189 G HA3 0.842 4.802 3.960 0.001 0.000 0.305 189 G C -0.957 173.999 174.900 0.092 0.000 1.387 189 G CA -0.230 44.922 45.100 0.087 0.000 0.982 189 G HN 1.247 nan 8.290 nan 0.000 0.501 190 A N 1.401 124.305 122.820 0.140 0.000 2.486 190 A HA 0.868 5.188 4.320 0.001 0.000 0.300 190 A C -1.885 175.840 177.584 0.236 0.000 1.048 190 A CA -0.727 51.388 52.037 0.131 0.000 0.696 190 A CB 1.889 20.929 19.000 0.066 0.000 1.278 190 A HN 1.469 nan 8.150 nan 0.000 0.405 191 Y N 0.305 120.605 120.300 0.001 0.000 2.581 191 Y HA 0.641 5.191 4.550 0.001 0.000 0.337 191 Y C -0.173 175.586 175.900 -0.235 0.000 1.108 191 Y CA 0.168 58.261 58.100 -0.012 0.000 1.033 191 Y CB 2.025 40.487 38.460 0.003 0.000 1.318 191 Y HN 1.368 nan 8.280 nan 0.000 0.459 192 G N 1.873 109.963 108.800 -1.184 0.000 2.732 192 G HA2 0.724 4.685 3.960 0.001 0.000 0.296 192 G HA3 0.724 4.685 3.960 0.001 0.000 0.296 192 G C -2.295 172.055 174.900 -0.917 0.000 1.448 192 G CA -0.272 44.060 45.100 -1.278 0.000 0.911 192 G HN 1.096 nan 8.290 nan 0.000 0.528 193 A N -0.262 122.313 122.820 -0.408 0.000 2.475 193 A HA 1.089 5.410 4.320 0.001 0.000 0.301 193 A C -0.244 177.418 177.584 0.130 0.000 1.059 193 A CA -0.018 51.955 52.037 -0.106 0.000 0.710 193 A CB 1.842 20.805 19.000 -0.060 0.000 1.288 193 A HN 2.475 nan 8.150 nan 0.000 0.408 194 A N 1.080 123.894 122.820 -0.009 0.000 2.606 194 A HA 0.704 5.025 4.320 0.001 0.000 0.293 194 A C -1.463 176.084 177.584 -0.062 0.000 1.082 194 A CA -0.686 51.363 52.037 0.019 0.000 0.685 194 A CB 0.934 19.966 19.000 0.054 0.000 1.284 194 A HN 0.702 nan 8.150 nan 0.000 0.408 195 D N 1.260 121.677 120.400 0.028 0.000 2.382 195 D HA 0.308 4.948 4.640 0.001 0.000 0.245 195 D C 0.068 176.397 176.300 0.047 0.000 1.120 195 D CA 0.469 54.481 54.000 0.021 0.000 0.890 195 D CB 0.655 41.482 40.800 0.046 0.000 1.201 195 D HN 0.415 nan 8.370 nan 0.000 0.433 196 R N 0.571 121.075 120.500 0.006 0.000 2.404 196 R HA 0.325 4.666 4.340 0.001 0.000 0.291 196 R C 0.568 176.884 176.300 0.027 0.000 1.025 196 R CA -0.649 55.467 56.100 0.028 0.000 0.991 196 R CB 0.772 31.036 30.300 -0.061 0.000 1.053 196 R HN 0.427 nan 8.270 nan 0.000 0.479 197 T N -0.519 114.054 114.554 0.031 0.000 2.813 197 T HA 0.040 4.390 4.350 0.001 0.000 0.297 197 T C 1.119 175.832 174.700 0.021 0.000 1.036 197 T CA -0.784 61.330 62.100 0.023 0.000 1.044 197 T CB 0.594 69.470 68.868 0.014 0.000 0.993 197 T HN 0.415 nan 8.240 nan 0.000 0.535 198 N N 0.122 118.835 118.700 0.021 0.000 2.104 198 N HA -0.099 4.642 4.740 0.001 0.000 0.190 198 N C 1.681 177.208 175.510 0.029 0.000 1.024 198 N CA 0.741 53.804 53.050 0.022 0.000 0.853 198 N CB -0.822 37.676 38.487 0.018 0.000 1.008 198 N HN 0.519 nan 8.380 nan 0.000 0.424 199 L N 1.794 123.035 121.223 0.030 0.000 2.127 199 L HA -0.148 4.192 4.340 0.001 0.000 0.211 199 L C 2.064 178.976 176.870 0.069 0.000 1.089 199 L CA 1.604 56.467 54.840 0.038 0.000 0.757 199 L CB -0.690 41.386 42.059 0.028 0.000 0.899 199 L HN 0.188 nan 8.230 nan 0.000 0.434 200 Q N -0.857 118.992 119.800 0.081 0.000 2.123 200 Q HA -0.168 4.173 4.340 0.001 0.000 0.199 200 Q C 1.998 178.070 176.000 0.119 0.000 0.966 200 Q CA 1.672 57.562 55.803 0.144 0.000 0.845 200 Q CB -0.037 28.732 28.738 0.051 0.000 0.907 200 Q HN 0.641 nan 8.270 nan 0.000 0.439 201 E N 0.308 120.543 120.200 0.058 0.000 2.208 201 E HA -0.074 4.277 4.350 0.001 0.000 0.193 201 E C 1.591 178.224 176.600 0.054 0.000 0.988 201 E CA 0.654 57.082 56.400 0.046 0.000 0.828 201 E CB 0.027 29.741 29.700 0.024 0.000 0.763 201 E HN 0.254 nan 8.360 nan 0.000 0.478 202 A N 1.299 124.150 122.820 0.052 0.000 2.239 202 A HA -0.072 4.249 4.320 0.001 0.000 0.209 202 A C 0.968 178.580 177.584 0.046 0.000 1.171 202 A CA 0.400 52.462 52.037 0.041 0.000 0.768 202 A CB -0.002 19.017 19.000 0.032 0.000 0.790 202 A HN 0.056 nan 8.150 nan 0.000 0.478 203 Q N -0.466 119.376 119.800 0.070 0.000 2.354 203 Q HA 0.204 4.545 4.340 0.001 0.000 0.244 203 Q C -1.681 174.351 176.000 0.053 0.000 0.969 203 Q CA -1.719 54.123 55.803 0.065 0.000 0.885 203 Q CB 0.245 29.048 28.738 0.107 0.000 1.241 203 Q HN 0.149 nan 8.270 nan 0.000 0.461 204 P HA -0.014 nan 4.420 nan 0.000 0.217 204 P C -0.014 177.305 177.300 0.032 0.000 1.151 204 P CA 1.018 64.133 63.100 0.025 0.000 0.828 204 P CB 0.329 32.036 31.700 0.011 0.000 0.788 205 L N -0.497 120.745 121.223 0.030 0.000 2.289 205 L HA 0.615 4.956 4.340 0.001 0.000 0.285 205 L C 0.496 177.422 176.870 0.094 0.000 1.049 205 L CA -0.364 54.498 54.840 0.037 0.000 0.804 205 L CB 0.744 42.801 42.059 -0.003 0.000 1.195 205 L HN 0.123 nan 8.230 nan 0.000 0.428 206 G N 2.304 111.160 108.800 0.093 0.000 2.907 206 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 206 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 206 G C -1.419 173.532 174.900 0.084 0.000 1.115 206 G CA -0.896 44.278 45.100 0.124 0.000 0.760 206 G HN 0.636 nan 8.290 nan 0.000 0.620 207 N N 0.697 119.430 118.700 0.054 0.000 2.454 207 N HA 0.856 5.596 4.740 0.001 0.000 0.291 207 N C 0.163 175.682 175.510 0.015 0.000 1.079 207 N CA 1.083 54.153 53.050 0.034 0.000 0.893 207 N CB 1.819 40.325 38.487 0.031 0.000 1.512 207 N HN 2.164 nan 8.380 nan 0.000 0.497 208 G N 1.640 110.442 108.800 0.003 0.000 2.352 208 G HA2 0.114 4.074 3.960 0.001 0.000 0.302 208 G HA3 0.114 4.074 3.960 0.001 0.000 0.302 208 G C -0.589 174.297 174.900 -0.024 0.000 1.370 208 G CA -0.585 44.508 45.100 -0.011 0.000 0.918 208 G HN 0.412 nan 8.290 nan 0.000 0.610 209 K N -0.798 119.588 120.400 -0.025 0.000 2.373 209 K HA 0.264 4.584 4.320 0.001 0.000 0.200 209 K C 0.301 176.873 176.600 -0.045 0.000 1.054 209 K CA 0.127 56.399 56.287 -0.025 0.000 1.065 209 K CB 0.898 33.394 32.500 -0.007 0.000 0.886 209 K HN 0.203 nan 8.250 nan 0.000 0.546 210 K N 1.191 121.552 120.400 -0.065 0.000 2.378 210 K HA 0.493 4.813 4.320 0.001 0.000 0.252 210 K C -1.675 174.824 176.600 -0.168 0.000 0.931 210 K CA -0.448 55.784 56.287 -0.091 0.000 0.794 210 K CB 1.964 34.440 32.500 -0.041 0.000 1.181 210 K HN 0.052 nan 8.250 nan 0.000 0.425 211 A N 3.423 126.065 122.820 -0.298 0.000 2.317 211 A HA 0.642 4.962 4.320 0.001 0.000 0.327 211 A C -1.117 176.258 177.584 -0.348 0.000 1.178 211 A CA -0.520 51.238 52.037 -0.465 0.000 0.817 211 A CB 0.664 19.007 19.000 -1.095 0.000 1.189 211 A HN 0.766 nan 8.150 nan 0.000 0.489 212 E N 0.984 121.041 120.200 -0.238 0.000 2.292 212 E HA 0.495 4.845 4.350 0.001 0.000 0.272 212 E C -1.491 175.037 176.600 -0.120 0.000 0.881 212 E CA -0.521 55.779 56.400 -0.166 0.000 0.754 212 E CB 2.336 32.042 29.700 0.011 0.000 1.201 212 E HN 0.687 nan 8.360 nan 0.000 0.425 213 Q N 3.000 122.699 119.800 -0.167 0.000 2.263 213 Q HA 0.364 4.705 4.340 0.001 0.000 0.266 213 Q C -1.454 174.532 176.000 -0.023 0.000 1.002 213 Q CA -0.816 54.943 55.803 -0.074 0.000 0.790 213 Q CB 2.086 30.841 28.738 0.028 0.000 1.272 213 Q HN 0.558 nan 8.270 nan 0.000 0.435 214 W N 1.460 122.749 121.300 -0.017 0.000 3.022 214 W HA 0.906 5.567 4.660 0.001 0.000 0.335 214 W C -1.880 174.661 176.519 0.038 0.000 1.133 214 W CA -1.086 56.303 57.345 0.074 0.000 1.219 214 W CB 1.075 30.711 29.460 0.294 0.000 1.409 214 W HN 0.692 nan 8.180 nan 0.000 0.507 215 A N 2.461 125.412 122.820 0.219 0.000 2.517 215 A HA 0.723 5.043 4.320 0.001 0.000 0.297 215 A C -0.706 176.991 177.584 0.190 0.000 1.050 215 A CA -0.543 51.507 52.037 0.022 0.000 0.694 215 A CB 1.471 20.407 19.000 -0.107 0.000 1.277 215 A HN 0.752 nan 8.150 nan 0.000 0.400 216 T N -0.503 114.184 114.554 0.221 0.000 2.856 216 T HA 0.835 5.185 4.350 0.001 0.000 0.283 216 T C 0.089 174.840 174.700 0.086 0.000 1.008 216 T CA -0.145 62.067 62.100 0.187 0.000 0.997 216 T CB 1.847 70.895 68.868 0.301 0.000 0.992 216 T HN 1.738 nan 8.240 nan 0.000 0.454 217 G N 1.214 110.006 108.800 -0.013 0.000 2.571 217 G HA2 0.683 4.644 3.960 0.001 0.000 0.304 217 G HA3 0.683 4.644 3.960 0.001 0.000 0.304 217 G C -1.851 173.177 174.900 0.214 0.000 1.314 217 G CA -0.918 44.176 45.100 -0.010 0.000 0.975 217 G HN 0.903 nan 8.290 nan 0.000 0.485 218 L N 1.147 122.587 121.223 0.362 0.000 2.438 218 L HA 0.700 5.041 4.340 0.001 0.000 0.270 218 L C -0.690 176.321 176.870 0.235 0.000 0.972 218 L CA -0.829 54.207 54.840 0.327 0.000 0.831 218 L CB 2.216 44.404 42.059 0.215 0.000 1.273 218 L HN 0.783 nan 8.230 nan 0.000 0.405 219 K N 2.859 123.313 120.400 0.089 0.000 2.527 219 K HA 0.443 4.763 4.320 0.001 0.000 0.260 219 K C -1.979 174.475 176.600 -0.244 0.000 0.937 219 K CA -0.864 55.279 56.287 -0.240 0.000 0.826 219 K CB 2.182 34.242 32.500 -0.734 0.000 1.359 219 K HN 0.344 nan 8.250 nan 0.000 0.434 220 Y N 1.938 121.928 120.300 -0.516 0.000 2.345 220 Y HA 0.370 4.920 4.550 0.001 0.000 0.331 220 Y C -1.570 173.954 175.900 -0.627 0.000 0.959 220 Y CA -0.808 56.885 58.100 -0.677 0.000 1.204 220 Y CB 1.592 39.633 38.460 -0.697 0.000 1.135 220 Y HN 0.839 nan 8.280 nan 0.000 0.477 221 D N 5.296 125.038 120.400 -1.095 0.000 2.454 221 D HA 0.706 5.347 4.640 0.001 0.000 0.247 221 D C -1.468 174.352 176.300 -0.800 0.000 1.129 221 D CA 0.050 53.579 54.000 -0.785 0.000 0.877 221 D CB 0.773 41.305 40.800 -0.447 0.000 1.082 221 D HN 0.842 nan 8.370 nan 0.000 0.537 222 A N 3.346 125.711 122.820 -0.758 0.000 2.583 222 A HA 0.451 4.772 4.320 0.001 0.000 0.300 222 A C -0.084 177.330 177.584 -0.283 0.000 0.966 222 A CA -0.485 51.251 52.037 -0.502 0.000 0.673 222 A CB 0.006 18.686 19.000 -0.533 0.000 1.297 222 A HN 0.574 nan 8.150 nan 0.000 0.418 223 N N 0.888 119.497 118.700 -0.151 0.000 2.815 223 N HA -0.208 4.532 4.740 0.001 0.000 0.249 223 N C 0.325 175.788 175.510 -0.077 0.000 1.114 223 N CA 0.629 53.648 53.050 -0.051 0.000 0.717 223 N CB -0.791 37.734 38.487 0.063 0.000 1.074 223 N HN 0.943 nan 8.380 nan 0.000 0.555 224 N N -1.694 116.887 118.700 -0.199 0.000 2.936 224 N HA -0.179 4.561 4.740 0.001 0.000 0.236 224 N C -0.658 174.646 175.510 -0.342 0.000 0.930 224 N CA 1.567 54.377 53.050 -0.399 0.000 0.966 224 N CB -0.991 37.084 38.487 -0.687 0.000 1.090 224 N HN 0.580 nan 8.380 nan 0.000 0.592 225 I N 0.396 120.921 120.570 -0.075 0.000 2.377 225 I HA 0.270 4.441 4.170 0.001 0.000 0.293 225 I C -0.363 175.758 176.117 0.008 0.000 0.987 225 I CA -0.806 60.548 61.300 0.090 0.000 1.185 225 I CB 1.226 39.363 38.000 0.229 0.000 1.341 225 I HN -0.031 nan 8.210 nan 0.000 0.455 226 Y N 7.331 127.600 120.300 -0.053 0.000 2.363 226 Y HA 0.592 5.143 4.550 0.001 0.000 0.325 226 Y C -1.303 174.588 175.900 -0.015 0.000 0.984 226 Y CA -0.592 57.451 58.100 -0.094 0.000 1.248 226 Y CB 1.044 39.432 38.460 -0.119 0.000 1.116 226 Y HN 0.374 nan 8.280 nan 0.000 0.470 227 L N 5.878 126.917 121.223 -0.307 0.000 2.356 227 L HA 0.944 5.285 4.340 0.001 0.000 0.277 227 L C -0.709 175.980 176.870 -0.301 0.000 0.996 227 L CA -0.947 53.805 54.840 -0.146 0.000 0.822 227 L CB 1.738 43.785 42.059 -0.020 0.000 1.256 227 L HN 0.714 nan 8.230 nan 0.000 0.413 228 A N 2.848 125.605 122.820 -0.104 0.000 2.520 228 A HA 0.954 5.275 4.320 0.001 0.000 0.298 228 A C -1.337 176.309 177.584 0.105 0.000 1.051 228 A CA -0.408 51.608 52.037 -0.035 0.000 0.690 228 A CB 2.047 21.047 19.000 -0.000 0.000 1.281 228 A HN 0.765 nan 8.150 nan 0.000 0.402 229 A N 1.644 124.551 122.820 0.145 0.000 2.422 229 A HA 0.798 5.118 4.320 0.001 0.000 0.302 229 A C -0.885 176.800 177.584 0.170 0.000 1.041 229 A CA -0.591 51.537 52.037 0.151 0.000 0.708 229 A CB 1.195 20.274 19.000 0.132 0.000 1.257 229 A HN 0.841 nan 8.150 nan 0.000 0.414 230 N N 0.055 118.838 118.700 0.139 0.000 2.258 230 N HA 0.601 5.342 4.740 0.001 0.000 0.299 230 N C -1.789 173.798 175.510 0.129 0.000 1.047 230 N CA -0.290 52.823 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 1.025 121.321 120.300 -0.006 0.000 2.406 231 Y HA 0.706 5.256 4.550 0.001 0.000 0.340 231 Y C -0.494 175.288 175.900 -0.196 0.000 0.975 231 Y CA -0.426 57.642 58.100 -0.054 0.000 1.056 231 Y CB 1.486 39.958 38.460 0.021 0.000 1.210 231 Y HN 0.564 nan 8.280 nan 0.000 0.448 232 G N 4.142 112.302 108.800 -1.068 0.000 2.684 232 G HA2 0.624 4.584 3.960 0.001 0.000 0.290 232 G HA3 0.624 4.584 3.960 0.001 0.000 0.290 232 G C -1.878 172.262 174.900 -1.267 0.000 1.425 232 G CA -0.955 43.434 45.100 -1.185 0.000 0.822 232 G HN 0.573 nan 8.290 nan 0.000 0.482 233 E N -1.126 118.274 120.200 -1.333 0.000 2.433 233 E HA 0.720 5.070 4.350 0.001 0.000 0.273 233 E C -1.004 175.314 176.600 -0.470 0.000 0.950 233 E CA -0.973 54.987 56.400 -0.734 0.000 0.796 233 E CB 2.699 32.133 29.700 -0.444 0.000 1.330 233 E HN 0.697 nan 8.360 nan 0.000 0.455 234 T N -0.961 113.475 114.554 -0.196 0.000 2.923 234 T HA 0.578 4.929 4.350 0.001 0.000 0.311 234 T C -0.974 173.715 174.700 -0.017 0.000 1.183 234 T CA -1.180 60.868 62.100 -0.086 0.000 1.020 234 T CB 1.423 70.257 68.868 -0.057 0.000 1.165 234 T HN 0.183 nan 8.240 nan 0.000 0.482 235 R N 2.768 123.261 120.500 -0.012 0.000 2.337 235 R HA 0.442 4.783 4.340 0.001 0.000 0.319 235 R C -0.220 176.044 176.300 -0.059 0.000 0.954 235 R CA -0.741 55.353 56.100 -0.009 0.000 0.840 235 R CB 0.462 30.771 30.300 0.015 0.000 1.164 235 R HN 0.893 nan 8.270 nan 0.000 0.472 236 N N 1.442 120.130 118.700 -0.020 0.000 2.725 236 N HA -0.245 4.496 4.740 0.001 0.000 0.251 236 N C 0.108 175.542 175.510 -0.126 0.000 1.031 236 N CA 1.205 54.233 53.050 -0.036 0.000 0.720 236 N CB -0.825 37.606 38.487 -0.093 0.000 0.930 236 N HN 0.768 nan 8.380 nan 0.000 0.543 237 A N -1.577 121.259 122.820 0.026 0.000 1.937 237 A HA 0.170 4.490 4.320 0.001 0.000 0.198 237 A C 0.767 178.561 177.584 0.350 0.000 1.635 237 A CA 0.475 52.579 52.037 0.111 0.000 1.111 237 A CB 0.303 19.297 19.000 -0.011 0.000 1.165 237 A HN 0.188 nan 8.150 nan 0.000 0.460 238 T N 4.502 119.171 114.554 0.192 0.000 2.752 238 T HA 0.394 4.745 4.350 0.001 0.000 0.295 238 T C -2.691 171.973 174.700 -0.060 0.000 0.923 238 T CA -0.699 61.405 62.100 0.008 0.000 1.112 238 T CB 0.856 69.720 68.868 -0.006 0.000 0.884 238 T HN 0.239 nan 8.240 nan 0.000 0.525 239 P HA 0.335 nan 4.420 nan 0.000 0.276 239 P C -0.520 176.530 177.300 -0.417 0.000 1.235 239 P CA -0.350 62.412 63.100 -0.563 0.000 0.772 239 P CB 0.393 31.730 31.700 -0.604 0.000 0.871 240 I N -0.576 119.784 120.570 -0.349 0.000 2.934 240 I HA 0.701 4.872 4.170 0.001 0.000 0.306 240 I C -0.995 174.999 176.117 -0.205 0.000 1.110 240 I CA -0.881 60.288 61.300 -0.217 0.000 1.019 240 I CB 2.654 40.575 38.000 -0.131 0.000 1.227 240 I HN 0.046 nan 8.210 nan 0.000 0.434 241 T N 2.453 116.911 114.554 -0.159 0.000 2.881 241 T HA 0.285 4.635 4.350 0.001 0.000 0.290 241 T C -0.595 174.024 174.700 -0.135 0.000 1.000 241 T CA -0.443 61.569 62.100 -0.147 0.000 0.978 241 T CB 1.166 69.945 68.868 -0.149 0.000 0.997 241 T HN 0.656 nan 8.240 nan 0.000 0.443 242 N N 2.378 121.011 118.700 -0.112 0.000 2.521 242 N HA 0.151 4.892 4.740 0.001 0.000 0.236 242 N C 0.916 176.330 175.510 -0.160 0.000 1.067 242 N CA -0.352 52.630 53.050 -0.114 0.000 0.939 242 N CB 0.558 39.028 38.487 -0.029 0.000 1.201 242 N HN 0.484 nan 8.380 nan 0.000 0.511 243 K N 1.981 122.194 120.400 -0.312 0.000 2.360 243 K HA -0.081 4.240 4.320 0.001 0.000 0.201 243 K C 0.590 177.048 176.600 -0.238 0.000 1.046 243 K CA 1.110 57.206 56.287 -0.317 0.000 0.945 243 K CB 0.031 32.287 32.500 -0.406 0.000 0.750 243 K HN 0.400 nan 8.250 nan 0.000 0.464 244 F N 0.306 120.247 119.950 -0.015 0.000 2.147 244 F HA -0.090 4.438 4.527 0.001 0.000 0.291 244 F C 2.711 178.504 175.800 -0.012 0.000 1.093 244 F CA 1.200 59.194 58.000 -0.011 0.000 1.263 244 F CB -1.072 37.923 39.000 -0.007 0.000 1.036 244 F HN 0.009 nan 8.300 nan 0.000 0.481 245 T N -3.188 111.468 114.554 0.169 0.000 3.107 245 T HA 0.116 4.467 4.350 0.001 0.000 0.249 245 T C 0.355 175.077 174.700 0.037 0.000 1.096 245 T CA 0.148 62.301 62.100 0.087 0.000 1.012 245 T CB -1.174 67.736 68.868 0.071 0.000 0.977 245 T HN 0.334 nan 8.240 nan 0.000 0.527 246 N N 1.096 119.805 118.700 0.014 0.000 2.725 246 N HA -0.130 4.610 4.740 0.001 0.000 0.251 246 N C -0.990 174.504 175.510 -0.026 0.000 1.031 246 N CA 0.667 53.706 53.050 -0.019 0.000 0.720 246 N CB -1.203 37.277 38.487 -0.012 0.000 0.930 246 N HN 0.458 nan 8.380 nan 0.000 0.543 247 T N 0.117 114.653 114.554 -0.030 0.000 2.902 247 T HA 0.597 4.947 4.350 0.001 0.000 0.283 247 T C 0.125 174.785 174.700 -0.067 0.000 1.009 247 T CA -0.411 61.668 62.100 -0.034 0.000 1.051 247 T CB 1.732 70.590 68.868 -0.016 0.000 0.999 247 T HN 0.043 nan 8.240 nan 0.000 0.474 248 S N 0.357 116.012 115.700 -0.076 0.000 2.570 248 S HA 0.945 5.415 4.470 0.001 0.000 0.286 248 S C 0.261 174.779 174.600 -0.137 0.000 1.099 248 S CA -0.456 57.667 58.200 -0.128 0.000 0.913 248 S CB 2.092 65.209 63.200 -0.138 0.000 1.085 248 S HN 1.160 nan 8.310 nan 0.000 0.480 249 G N 0.887 109.534 108.800 -0.255 0.000 2.512 249 G HA2 0.431 4.392 3.960 0.001 0.000 0.181 249 G HA3 0.431 4.392 3.960 0.001 0.000 0.181 249 G C -2.272 172.287 174.900 -0.568 0.000 1.173 249 G CA -0.595 44.348 45.100 -0.262 0.000 0.988 249 G HN 0.478 nan 8.290 nan 0.000 0.485 250 F N 0.870 120.799 119.950 -0.034 0.000 2.576 250 F HA 0.758 5.286 4.527 0.001 0.000 0.313 250 F C 0.577 176.359 175.800 -0.032 0.000 1.078 250 F CA -0.375 57.602 58.000 -0.038 0.000 0.921 250 F CB 2.447 41.443 39.000 -0.007 0.000 1.232 250 F HN 0.699 nan 8.300 nan 0.000 0.459 251 A N 2.233 125.131 122.820 0.131 0.000 2.347 251 A HA 0.244 4.564 4.320 0.001 0.000 0.287 251 A C 1.108 178.738 177.584 0.077 0.000 1.199 251 A CA -0.453 51.626 52.037 0.069 0.000 0.851 251 A CB -0.133 18.883 19.000 0.028 0.000 1.118 251 A HN 0.864 nan 8.150 nan 0.000 0.525 252 N N 0.869 119.607 118.700 0.062 0.000 2.096 252 N HA -0.147 4.594 4.740 0.001 0.000 0.195 252 N C 0.415 175.947 175.510 0.037 0.000 1.017 252 N CA 1.442 54.521 53.050 0.048 0.000 0.870 252 N CB 0.011 38.523 38.487 0.041 0.000 1.024 252 N HN 0.603 nan 8.380 nan 0.000 0.434 253 K N 0.285 120.705 120.400 0.033 0.000 2.543 253 K HA 0.210 4.530 4.320 0.001 0.000 0.255 253 K C -1.369 175.237 176.600 0.009 0.000 0.934 253 K CA -0.245 56.057 56.287 0.025 0.000 0.810 253 K CB 1.695 34.218 32.500 0.038 0.000 1.315 253 K HN 0.135 nan 8.250 nan 0.000 0.433 254 T N 0.200 114.742 114.554 -0.020 0.000 2.909 254 T HA 0.605 4.955 4.350 0.001 0.000 0.299 254 T C -0.895 173.736 174.700 -0.115 0.000 1.073 254 T CA -0.773 61.298 62.100 -0.049 0.000 0.999 254 T CB 1.809 70.650 68.868 -0.045 0.000 1.098 254 T HN 0.427 nan 8.240 nan 0.000 0.477 255 Q N 1.643 121.372 119.800 -0.119 0.000 2.330 255 Q HA 0.514 4.854 4.340 0.001 0.000 0.269 255 Q C -1.513 174.339 176.000 -0.247 0.000 1.022 255 Q CA -0.948 54.727 55.803 -0.213 0.000 0.796 255 Q CB 1.885 30.600 28.738 -0.038 0.000 1.271 255 Q HN 0.637 nan 8.270 nan 0.000 0.450 256 D N 1.859 121.989 120.400 -0.450 0.000 2.505 256 D HA 0.452 5.093 4.640 0.001 0.000 0.249 256 D C -1.019 175.109 176.300 -0.287 0.000 1.082 256 D CA -0.424 53.385 54.000 -0.319 0.000 0.839 256 D CB 2.406 43.035 40.800 -0.285 0.000 1.317 256 D HN 0.121 nan 8.370 nan 0.000 0.497 257 V N 2.903 122.746 119.914 -0.118 0.000 2.482 257 V HA 0.337 4.457 4.120 0.001 0.000 0.295 257 V C -0.838 175.236 176.094 -0.033 0.000 1.026 257 V CA -0.748 61.566 62.300 0.024 0.000 0.856 257 V CB 1.773 33.696 31.823 0.167 0.000 1.001 257 V HN 0.357 nan 8.190 nan 0.000 0.424 258 L N 6.224 127.452 121.223 0.008 0.000 2.341 258 L HA 0.680 5.020 4.340 0.001 0.000 0.278 258 L C -0.530 176.396 176.870 0.093 0.000 1.005 258 L CA -0.366 54.474 54.840 -0.000 0.000 0.818 258 L CB 1.711 43.764 42.059 -0.011 0.000 1.259 258 L HN 0.498 nan 8.230 nan 0.000 0.418 259 L N 3.896 125.192 121.223 0.122 0.000 2.409 259 L HA 0.746 5.086 4.340 0.001 0.000 0.272 259 L C -0.738 176.231 176.870 0.165 0.000 0.980 259 L CA -0.685 54.252 54.840 0.162 0.000 0.826 259 L CB 2.579 44.760 42.059 0.202 0.000 1.268 259 L HN 0.207 nan 8.230 nan 0.000 0.407 260 V N 1.884 121.897 119.914 0.164 0.000 2.709 260 V HA 0.823 4.944 4.120 0.001 0.000 0.308 260 V C -0.469 175.736 176.094 0.184 0.000 1.062 260 V CA -0.524 61.886 62.300 0.183 0.000 0.901 260 V CB 1.979 33.928 31.823 0.209 0.000 1.003 260 V HN 0.816 nan 8.190 nan 0.000 0.425 261 A N 4.400 127.327 122.820 0.178 0.000 2.411 261 A HA 0.843 5.164 4.320 0.001 0.000 0.285 261 A C -0.814 176.874 177.584 0.173 0.000 1.129 261 A CA -0.507 51.629 52.037 0.165 0.000 0.736 261 A CB 1.293 20.372 19.000 0.130 0.000 1.186 261 A HN 0.788 nan 8.150 nan 0.000 0.445 262 Q N 0.354 120.271 119.800 0.196 0.000 2.423 262 Q HA 0.608 4.949 4.340 0.001 0.000 0.278 262 Q C -1.918 174.195 176.000 0.189 0.000 1.097 262 Q CA -0.699 55.205 55.803 0.169 0.000 0.809 262 Q CB 3.059 31.863 28.738 0.110 0.000 1.391 262 Q HN 0.730 nan 8.270 nan 0.000 0.428 263 Y N 0.861 121.158 120.300 -0.004 0.000 2.421 263 Y HA 0.312 4.863 4.550 0.001 0.000 0.339 263 Y C -1.290 174.519 175.900 -0.150 0.000 0.996 263 Y CA -0.745 57.286 58.100 -0.115 0.000 1.046 263 Y CB 2.024 40.351 38.460 -0.223 0.000 1.226 263 Y HN 0.521 nan 8.280 nan 0.000 0.445 264 Q N 5.641 124.942 119.800 -0.831 0.000 2.465 264 Q HA 0.370 4.711 4.340 0.001 0.000 0.237 264 Q C -1.700 173.890 176.000 -0.684 0.000 1.051 264 Q CA -0.201 55.265 55.803 -0.561 0.000 0.874 264 Q CB -0.093 28.393 28.738 -0.419 0.000 1.207 264 Q HN 0.560 nan 8.270 nan 0.000 0.508 265 F N 1.526 121.321 119.950 -0.259 0.000 2.490 265 F HA 0.036 4.563 4.527 0.001 0.000 0.336 265 F C 1.386 177.114 175.800 -0.119 0.000 1.178 265 F CA 0.332 58.312 58.000 -0.034 0.000 1.301 265 F CB 0.720 39.800 39.000 0.134 0.000 1.175 265 F HN 0.569 nan 8.300 nan 0.000 0.593 266 D N 1.139 121.732 120.400 0.323 0.000 2.183 266 D HA -0.148 4.492 4.640 0.001 0.000 0.203 266 D C 1.889 178.300 176.300 0.186 0.000 0.969 266 D CA 1.245 55.355 54.000 0.182 0.000 0.842 266 D CB -0.233 40.691 40.800 0.206 0.000 0.957 266 D HN 0.460 nan 8.370 nan 0.000 0.484 267 F N -0.921 119.105 119.950 0.127 0.000 2.802 267 F HA 0.351 4.878 4.527 0.001 0.000 0.300 267 F C 1.454 177.285 175.800 0.051 0.000 1.168 267 F CA 0.452 58.514 58.000 0.103 0.000 1.433 267 F CB -0.336 38.741 39.000 0.127 0.000 1.115 267 F HN -0.019 nan 8.300 nan 0.000 0.582 268 G N 0.354 108.845 108.800 -0.516 0.000 2.192 268 G HA2 -0.172 3.788 3.960 0.001 0.000 0.193 268 G HA3 -0.172 3.788 3.960 0.001 0.000 0.193 268 G C -0.467 174.064 174.900 -0.615 0.000 0.999 268 G CA -0.180 44.576 45.100 -0.574 0.000 0.659 268 G HN 0.499 nan 8.290 nan 0.000 0.503 269 L N 1.305 122.108 121.223 -0.701 0.000 2.312 269 L HA 0.830 5.170 4.340 0.001 0.000 0.281 269 L C 0.551 177.444 176.870 0.039 0.000 1.070 269 L CA -0.749 53.950 54.840 -0.235 0.000 0.805 269 L CB 1.071 42.984 42.059 -0.243 0.000 1.174 269 L HN 0.226 nan 8.230 nan 0.000 0.434 270 R N 6.788 127.356 120.500 0.113 0.000 2.513 270 R HA 0.445 4.786 4.340 0.001 0.000 0.283 270 R C -2.776 173.621 176.300 0.161 0.000 1.535 270 R CA -1.595 54.591 56.100 0.144 0.000 1.315 270 R CB 0.969 31.358 30.300 0.149 0.000 1.163 270 R HN 0.443 nan 8.270 nan 0.000 0.573 271 P HA 0.013 nan 4.420 nan 0.000 0.269 271 P C -0.849 176.553 177.300 0.170 0.000 1.209 271 P CA 0.018 63.246 63.100 0.213 0.000 0.776 271 P CB 1.571 33.444 31.700 0.288 0.000 0.876 272 S N 2.569 118.357 115.700 0.147 0.000 2.594 272 S HA 0.586 5.057 4.470 0.001 0.000 0.296 272 S C -1.013 173.676 174.600 0.147 0.000 1.124 272 S CA -0.680 57.599 58.200 0.132 0.000 1.011 272 S CB 0.221 63.477 63.200 0.094 0.000 1.016 272 S HN 0.157 nan 8.310 nan 0.000 0.485 273 I N 3.727 124.390 120.570 0.156 0.000 2.436 273 I HA 0.756 4.926 4.170 0.001 0.000 0.289 273 I C 0.082 176.315 176.117 0.194 0.000 1.010 273 I CA -0.517 60.887 61.300 0.174 0.000 1.098 273 I CB 1.091 39.187 38.000 0.160 0.000 1.266 273 I HN 0.822 nan 8.210 nan 0.000 0.434 274 A N 6.277 129.236 122.820 0.231 0.000 2.549 274 A HA 0.742 5.063 4.320 0.001 0.000 0.297 274 A C -2.117 175.639 177.584 0.286 0.000 1.061 274 A CA -0.530 51.649 52.037 0.237 0.000 0.690 274 A CB 1.968 21.091 19.000 0.206 0.000 1.287 274 A HN 0.583 nan 8.150 nan 0.000 0.402 275 Y N 0.681 121.002 120.300 0.034 0.000 2.406 275 Y HA 0.695 5.245 4.550 0.001 0.000 0.340 275 Y C -0.673 175.035 175.900 -0.319 0.000 0.975 275 Y CA -0.161 57.823 58.100 -0.193 0.000 1.056 275 Y CB 2.312 40.672 38.460 -0.166 0.000 1.210 275 Y HN 0.624 nan 8.280 nan 0.000 0.448 276 T N 7.051 120.809 114.554 -1.326 0.000 2.879 276 T HA 0.385 4.735 4.350 0.001 0.000 0.290 276 T C -1.588 172.351 174.700 -1.270 0.000 0.993 276 T CA -0.908 60.504 62.100 -1.147 0.000 0.975 276 T CB 1.057 69.273 68.868 -1.088 0.000 0.981 276 T HN 0.574 nan 8.240 nan 0.000 0.439 277 K N 1.994 121.913 120.400 -0.803 0.000 2.565 277 K HA 0.566 4.886 4.320 0.001 0.000 0.249 277 K C -1.318 175.124 176.600 -0.263 0.000 0.958 277 K CA -0.507 55.472 56.287 -0.512 0.000 0.806 277 K CB 1.516 33.794 32.500 -0.370 0.000 1.194 277 K HN 0.544 nan 8.250 nan 0.000 0.434 278 S N 4.602 120.182 115.700 -0.200 0.000 2.640 278 S HA 0.355 4.825 4.470 0.001 0.000 0.320 278 S C -1.333 173.225 174.600 -0.070 0.000 1.097 278 S CA -0.852 57.276 58.200 -0.119 0.000 1.092 278 S CB 0.369 63.519 63.200 -0.084 0.000 0.988 278 S HN 0.617 nan 8.310 nan 0.000 0.470 279 K N 2.992 123.360 120.400 -0.053 0.000 2.221 279 K HA 0.830 5.151 4.320 0.001 0.000 0.258 279 K C -0.508 176.083 176.600 -0.015 0.000 0.944 279 K CA -0.914 55.359 56.287 -0.023 0.000 0.823 279 K CB 1.764 34.260 32.500 -0.005 0.000 1.113 279 K HN 0.427 nan 8.250 nan 0.000 0.431 280 A N 3.280 126.098 122.820 -0.004 0.000 2.306 280 A HA 0.433 4.753 4.320 0.001 0.000 0.314 280 A C -0.841 176.751 177.584 0.013 0.000 1.164 280 A CA -0.800 51.238 52.037 0.003 0.000 0.822 280 A CB 0.609 19.611 19.000 0.003 0.000 1.130 280 A HN 0.781 nan 8.150 nan 0.000 0.496 281 K N 1.219 121.630 120.400 0.019 0.000 2.324 281 K HA 0.457 4.777 4.320 0.001 0.000 0.253 281 K C -1.274 175.344 176.600 0.029 0.000 0.932 281 K CA -0.697 55.606 56.287 0.027 0.000 0.799 281 K CB 1.453 33.973 32.500 0.034 0.000 1.154 281 K HN 0.678 nan 8.250 nan 0.000 0.425 282 D N 0.096 120.514 120.400 0.030 0.000 3.091 282 D HA -0.128 4.512 4.640 0.001 0.000 0.216 282 D C -0.362 175.956 176.300 0.030 0.000 1.129 282 D CA 0.575 54.593 54.000 0.030 0.000 0.913 282 D CB -1.575 39.245 40.800 0.032 0.000 1.101 282 D HN 0.192 nan 8.370 nan 0.000 0.426 283 V N 2.479 122.410 119.914 0.027 0.000 2.442 283 V HA -0.095 4.025 4.120 0.001 0.000 0.272 283 V C 1.251 177.362 176.094 0.027 0.000 0.989 283 V CA 0.091 62.406 62.300 0.026 0.000 1.123 283 V CB 0.011 31.846 31.823 0.020 0.000 1.008 283 V HN 0.124 nan 8.190 nan 0.000 0.469 284 E N 5.065 125.282 120.200 0.028 0.000 3.288 284 E HA -0.087 4.264 4.350 0.001 0.000 0.237 284 E C 1.249 177.866 176.600 0.027 0.000 0.958 284 E CA 0.918 57.334 56.400 0.027 0.000 0.947 284 E CB -0.641 29.076 29.700 0.028 0.000 0.896 284 E HN 1.035 nan 8.360 nan 0.000 0.566 285 G N 3.209 112.025 108.800 0.027 0.000 2.659 285 G HA2 -0.352 3.608 3.960 0.001 0.000 0.212 285 G HA3 -0.352 3.608 3.960 0.001 0.000 0.212 285 G C 0.805 175.724 174.900 0.031 0.000 1.226 285 G CA 0.081 45.198 45.100 0.028 0.000 0.739 285 G HN 0.435 nan 8.290 nan 0.000 0.528 286 I N 2.236 122.827 120.570 0.036 0.000 2.333 286 I HA 0.407 4.577 4.170 0.001 0.000 0.246 286 I C 2.492 178.630 176.117 0.034 0.000 1.106 286 I CA 2.502 63.826 61.300 0.041 0.000 1.411 286 I CB -0.761 37.266 38.000 0.046 0.000 1.082 286 I HN 1.643 nan 8.210 nan 0.000 0.420 287 G N -0.106 108.712 108.800 0.030 0.000 3.298 287 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 287 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 287 G C -0.562 174.355 174.900 0.028 0.000 1.681 287 G CA 0.019 45.136 45.100 0.029 0.000 1.094 287 G HN 0.274 nan 8.290 nan 0.000 0.575 288 D N 0.884 121.301 120.400 0.029 0.000 2.344 288 D HA 0.626 5.267 4.640 0.001 0.000 0.239 288 D C -0.179 176.137 176.300 0.027 0.000 1.064 288 D CA 0.047 54.064 54.000 0.027 0.000 0.829 288 D CB 1.919 42.736 40.800 0.029 0.000 1.129 288 D HN 0.617 nan 8.370 nan 0.000 0.506 289 V N 1.565 121.491 119.914 0.021 0.000 2.760 289 V HA 0.348 4.468 4.120 0.001 0.000 0.309 289 V C -0.601 175.498 176.094 0.009 0.000 1.077 289 V CA -1.104 61.208 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 0.306 nan 8.190 nan 0.000 0.424 290 D N 2.856 123.261 120.400 0.008 0.000 2.312 290 D HA 0.421 5.061 4.640 0.001 0.000 0.252 290 D C 0.859 177.155 176.300 -0.007 0.000 1.150 290 D CA -0.046 53.950 54.000 -0.006 0.000 0.870 290 D CB 1.868 42.661 40.800 -0.010 0.000 1.153 290 D HN 0.413 nan 8.370 nan 0.000 0.457 291 L N 1.160 122.376 121.223 -0.011 0.000 2.221 291 L HA 0.151 4.492 4.340 0.001 0.000 0.202 291 L C 0.433 177.313 176.870 0.017 0.000 1.074 291 L CA 0.515 55.357 54.840 0.004 0.000 0.795 291 L CB 0.150 42.222 42.059 0.021 0.000 0.960 291 L HN 0.128 nan 8.230 nan 0.000 0.458 292 V N 0.052 119.955 119.914 -0.018 0.000 2.760 292 V HA 0.497 4.618 4.120 0.001 0.000 0.309 292 V C -1.181 174.808 176.094 -0.175 0.000 1.077 292 V CA -0.693 61.589 62.300 -0.030 0.000 0.910 292 V CB 1.980 33.785 31.823 -0.030 0.000 1.008 292 V HN 0.235 nan 8.190 nan 0.000 0.424 293 N N 3.415 121.997 118.700 -0.198 0.000 2.839 293 N HA 0.462 5.203 4.740 0.001 0.000 0.258 293 N C -1.701 173.636 175.510 -0.289 0.000 1.150 293 N CA -0.392 52.446 53.050 -0.354 0.000 0.957 293 N CB 1.702 40.080 38.487 -0.182 0.000 1.560 293 N HN 0.740 nan 8.380 nan 0.000 0.588 294 Y N 0.854 120.852 120.300 -0.503 0.000 2.662 294 Y HA 0.648 5.198 4.550 0.001 0.000 0.334 294 Y C -2.077 173.500 175.900 -0.538 0.000 1.185 294 Y CA -1.477 56.364 58.100 -0.433 0.000 1.074 294 Y CB 0.438 38.618 38.460 -0.467 0.000 1.330 294 Y HN 0.119 nan 8.280 nan 0.000 0.458 295 F N 1.867 121.943 119.950 0.211 0.000 2.443 295 F HA 0.544 5.071 4.527 0.001 0.000 0.335 295 F C 0.172 176.052 175.800 0.132 0.000 1.104 295 F CA -0.591 57.538 58.000 0.215 0.000 1.013 295 F CB 1.838 40.928 39.000 0.150 0.000 1.136 295 F HN 0.554 nan 8.300 nan 0.000 0.470 296 E N 3.018 123.416 120.200 0.329 0.000 2.191 296 E HA 0.472 4.823 4.350 0.001 0.000 0.263 296 E C -1.843 174.859 176.600 0.169 0.000 0.881 296 E CA -0.449 56.038 56.400 0.145 0.000 0.757 296 E CB 2.031 31.820 29.700 0.149 0.000 1.147 296 E HN 0.430 nan 8.360 nan 0.000 0.414 297 V N 3.535 123.535 119.914 0.143 0.000 2.444 297 V HA 0.804 4.924 4.120 0.001 0.000 0.294 297 V C 0.339 176.555 176.094 0.203 0.000 1.022 297 V CA -0.247 62.163 62.300 0.183 0.000 0.850 297 V CB 1.468 33.415 31.823 0.207 0.000 0.992 297 V HN 0.743 nan 8.190 nan 0.000 0.426 298 G N 3.073 111.975 108.800 0.169 0.000 2.608 298 G HA2 0.869 4.829 3.960 0.001 0.000 0.291 298 G HA3 0.869 4.829 3.960 0.001 0.000 0.291 298 G C -1.579 173.401 174.900 0.132 0.000 1.425 298 G CA -0.079 45.116 45.100 0.158 0.000 0.787 298 G HN 1.150 nan 8.290 nan 0.000 0.484 299 A N -0.305 122.589 122.820 0.123 0.000 2.517 299 A HA 0.829 5.149 4.320 0.001 0.000 0.297 299 A C -0.497 177.137 177.584 0.084 0.000 1.050 299 A CA -0.463 51.638 52.037 0.107 0.000 0.694 299 A CB 1.656 20.729 19.000 0.121 0.000 1.277 299 A HN 0.944 nan 8.150 nan 0.000 0.400 300 T N 1.653 116.215 114.554 0.014 0.000 2.824 300 T HA 0.512 4.863 4.350 0.001 0.000 0.280 300 T C -1.146 173.420 174.700 -0.223 0.000 0.995 300 T CA 0.093 62.117 62.100 -0.128 0.000 1.009 300 T CB 0.701 69.366 68.868 -0.339 0.000 0.955 300 T HN 0.515 nan 8.240 nan 0.000 0.452 301 Y N 3.060 123.114 120.300 -0.409 0.000 2.334 301 Y HA 0.470 5.020 4.550 0.001 0.000 0.336 301 Y C -1.406 174.123 175.900 -0.618 0.000 0.960 301 Y CA -1.292 56.537 58.100 -0.451 0.000 1.164 301 Y CB 0.606 38.824 38.460 -0.404 0.000 1.155 301 Y HN 0.620 nan 8.280 nan 0.000 0.478 302 Y N 7.204 126.998 120.300 -0.844 0.000 2.454 302 Y HA 0.196 4.746 4.550 0.001 0.000 0.345 302 Y C 0.330 175.795 175.900 -0.725 0.000 0.970 302 Y CA -0.558 57.197 58.100 -0.575 0.000 1.204 302 Y CB 0.193 38.443 38.460 -0.352 0.000 1.122 302 Y HN 0.684 nan 8.280 nan 0.000 0.514 303 F N 1.378 121.263 119.950 -0.108 0.000 2.171 303 F HA -0.196 4.331 4.527 0.001 0.000 0.300 303 F C 0.827 176.636 175.800 0.014 0.000 1.090 303 F CA 1.143 59.158 58.000 0.025 0.000 1.293 303 F CB -0.244 38.842 39.000 0.144 0.000 1.013 303 F HN 0.604 nan 8.300 nan 0.000 0.486 304 N N -1.447 117.377 118.700 0.206 0.000 3.546 304 N HA 0.060 4.801 4.740 0.001 0.000 0.362 304 N C -0.042 175.518 175.510 0.083 0.000 1.477 304 N CA -0.397 52.716 53.050 0.105 0.000 0.841 304 N CB -0.029 38.522 38.487 0.107 0.000 2.283 304 N HN -0.066 nan 8.380 nan 0.000 0.497 305 K N -0.889 119.530 120.400 0.031 0.000 2.418 305 K HA 0.271 4.591 4.320 0.001 0.000 0.195 305 K C 0.128 176.729 176.600 0.002 0.000 1.035 305 K CA 0.988 57.272 56.287 -0.006 0.000 1.003 305 K CB -0.260 32.219 32.500 -0.035 0.000 0.793 305 K HN 0.440 nan 8.250 nan 0.000 0.494 306 N N -0.601 118.109 118.700 0.017 0.000 2.510 306 N HA 0.103 4.843 4.740 0.001 0.000 0.186 306 N C -0.119 175.357 175.510 -0.055 0.000 1.051 306 N CA -0.158 52.841 53.050 -0.085 0.000 0.877 306 N CB 0.333 38.772 38.487 -0.080 0.000 1.183 306 N HN 0.028 nan 8.380 nan 0.000 0.443 307 M N 0.536 120.215 119.600 0.131 0.000 2.705 307 M HA 0.491 4.972 4.480 0.001 0.000 0.311 307 M C -1.332 175.177 176.300 0.349 0.000 1.214 307 M CA -0.573 54.880 55.300 0.256 0.000 0.920 307 M CB 1.769 34.541 32.600 0.287 0.000 1.687 307 M HN 0.108 nan 8.290 nan 0.000 0.481 308 S N 0.002 115.940 115.700 0.396 0.000 2.712 308 S HA 0.660 5.131 4.470 0.001 0.000 0.279 308 S C -1.071 173.639 174.600 0.184 0.000 1.025 308 S CA -0.464 57.855 58.200 0.199 0.000 0.861 308 S CB 0.265 63.410 63.200 -0.091 0.000 1.091 308 S HN 1.156 nan 8.310 nan 0.000 0.457 309 T N -0.715 113.882 114.554 0.072 0.000 2.883 309 T HA 0.908 5.258 4.350 0.001 0.000 0.296 309 T C -1.192 173.512 174.700 0.006 0.000 1.117 309 T CA -0.705 61.397 62.100 0.005 0.000 1.006 309 T CB 1.442 70.350 68.868 0.066 0.000 1.191 309 T HN 2.077 nan 8.240 nan 0.000 0.508 310 Y N -1.899 118.389 120.300 -0.019 0.000 2.592 310 Y HA 0.740 5.290 4.550 0.001 0.000 0.334 310 Y C -1.988 173.922 175.900 0.015 0.000 1.136 310 Y CA -1.647 56.432 58.100 -0.034 0.000 1.042 310 Y CB 0.798 39.212 38.460 -0.077 0.000 1.325 310 Y HN 0.557 nan 8.280 nan 0.000 0.457 311 V N 2.510 122.564 119.914 0.233 0.000 2.444 311 V HA 0.407 4.528 4.120 0.001 0.000 0.294 311 V C -1.255 174.987 176.094 0.246 0.000 1.022 311 V CA -0.386 62.035 62.300 0.202 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 3.182 123.744 120.400 0.270 0.000 2.408 312 D HA 0.378 5.018 4.640 0.001 0.000 0.243 312 D C -1.538 174.980 176.300 0.363 0.000 1.075 312 D CA -0.242 53.898 54.000 0.234 0.000 0.832 312 D CB 1.447 42.283 40.800 0.060 0.000 1.162 312 D HN 0.434 nan 8.370 nan 0.000 0.515 313 Y N 5.341 125.730 120.300 0.148 0.000 2.326 313 Y HA 0.417 4.968 4.550 0.001 0.000 0.331 313 Y C -1.255 174.645 175.900 -0.000 0.000 0.962 313 Y CA -1.269 56.889 58.100 0.096 0.000 1.167 313 Y CB 0.654 39.160 38.460 0.076 0.000 1.148 313 Y HN 0.238 nan 8.280 nan 0.000 0.463 314 I N 8.315 128.612 120.570 -0.456 0.000 2.312 314 I HA 0.260 4.431 4.170 0.001 0.000 0.290 314 I C -0.137 175.506 176.117 -0.791 0.000 1.008 314 I CA -0.657 60.193 61.300 -0.749 0.000 1.226 314 I CB 0.998 38.295 38.000 -1.173 0.000 1.371 314 I HN 0.601 nan 8.210 nan 0.000 0.468 315 I N 6.029 126.252 120.570 -0.577 0.000 2.256 315 I HA 0.116 4.287 4.170 0.001 0.000 0.294 315 I C 0.666 176.717 176.117 -0.111 0.000 1.127 315 I CA -0.340 60.761 61.300 -0.332 0.000 1.247 315 I CB -0.149 37.770 38.000 -0.134 0.000 1.460 315 I HN 0.428 nan 8.210 nan 0.000 0.511 316 N N 5.248 123.865 118.700 -0.138 0.000 2.427 316 N HA -0.012 4.729 4.740 0.001 0.000 0.269 316 N C 0.818 176.349 175.510 0.034 0.000 1.235 316 N CA 0.265 53.282 53.050 -0.055 0.000 0.934 316 N CB 0.856 39.317 38.487 -0.042 0.000 1.121 316 N HN 0.402 nan 8.380 nan 0.000 0.480 317 Q N 2.358 122.189 119.800 0.052 0.000 2.403 317 Q HA 0.173 4.514 4.340 0.001 0.000 0.203 317 Q C 0.111 176.139 176.000 0.048 0.000 0.932 317 Q CA 0.029 55.877 55.803 0.076 0.000 0.945 317 Q CB 0.388 29.169 28.738 0.070 0.000 1.045 317 Q HN 0.586 nan 8.270 nan 0.000 0.511 318 I N 3.023 123.615 120.570 0.037 0.000 2.588 318 I HA -0.020 4.151 4.170 0.001 0.000 0.283 318 I C 0.804 176.950 176.117 0.049 0.000 1.119 318 I CA -0.083 61.240 61.300 0.039 0.000 1.419 318 I CB 0.441 38.467 38.000 0.044 0.000 1.394 318 I HN 0.136 nan 8.210 nan 0.000 0.562 319 D N 3.622 124.052 120.400 0.050 0.000 2.437 319 D HA 0.123 4.764 4.640 0.001 0.000 0.259 319 D C 0.693 177.028 176.300 0.058 0.000 1.118 319 D CA -0.435 53.597 54.000 0.054 0.000 1.017 319 D CB 1.140 41.972 40.800 0.053 0.000 1.120 319 D HN 0.462 nan 8.370 nan 0.000 0.541 320 S N -0.943 114.793 115.700 0.060 0.000 2.555 320 S HA -0.095 4.376 4.470 0.001 0.000 0.230 320 S C 0.487 175.139 174.600 0.086 0.000 0.978 320 S CA 0.281 58.523 58.200 0.070 0.000 0.934 320 S CB -0.160 63.078 63.200 0.062 0.000 0.766 320 S HN 0.395 nan 8.310 nan 0.000 0.533 321 D N 1.936 122.382 120.400 0.077 0.000 2.342 321 D HA 0.135 4.776 4.640 0.001 0.000 0.221 321 D C 0.080 176.443 176.300 0.106 0.000 1.101 321 D CA -0.094 53.956 54.000 0.083 0.000 0.837 321 D CB -0.428 40.406 40.800 0.057 0.000 0.938 321 D HN 0.399 nan 8.370 nan 0.000 0.508 322 N N 1.831 120.594 118.700 0.106 0.000 2.411 322 N HA -0.102 4.638 4.740 0.001 0.000 0.265 322 N C 1.072 176.677 175.510 0.158 0.000 1.266 322 N CA 0.206 53.312 53.050 0.095 0.000 0.889 322 N CB 0.714 39.233 38.487 0.053 0.000 1.069 322 N HN -0.134 nan 8.380 nan 0.000 0.476 323 K N 3.768 124.250 120.400 0.136 0.000 2.362 323 K HA -0.034 4.286 4.320 0.001 0.000 0.200 323 K C 1.334 178.050 176.600 0.193 0.000 1.046 323 K CA 0.721 57.125 56.287 0.195 0.000 0.952 323 K CB 0.181 32.750 32.500 0.115 0.000 0.753 323 K HN 0.630 nan 8.250 nan 0.000 0.466 324 L N -1.035 120.208 121.223 0.032 0.000 2.556 324 L HA 0.140 4.481 4.340 0.001 0.000 0.226 324 L C 0.972 177.628 176.870 -0.357 0.000 1.089 324 L CA 0.448 55.221 54.840 -0.112 0.000 0.864 324 L CB 0.211 42.223 42.059 -0.079 0.000 1.067 324 L HN 0.327 nan 8.230 nan 0.000 0.477 325 G N 0.510 109.118 108.800 -0.319 0.000 2.141 325 G HA2 -0.231 3.729 3.960 0.001 0.000 0.231 325 G HA3 -0.231 3.729 3.960 0.001 0.000 0.231 325 G C 0.238 175.020 174.900 -0.197 0.000 0.984 325 G CA -0.061 44.786 45.100 -0.422 0.000 0.660 325 G HN 0.042 nan 8.290 nan 0.000 0.525 326 V N 1.388 121.234 119.914 -0.114 0.000 2.617 326 V HA 0.401 4.521 4.120 0.001 0.000 0.304 326 V C 1.817 177.895 176.094 -0.027 0.000 1.040 326 V CA 0.592 62.855 62.300 -0.062 0.000 1.149 326 V CB 0.549 32.358 31.823 -0.024 0.000 0.914 326 V HN 0.997 nan 8.190 nan 0.000 0.487 327 G N 3.938 112.723 108.800 -0.026 0.000 2.368 327 G HA2 0.197 4.158 3.960 0.001 0.000 0.233 327 G HA3 0.197 4.158 3.960 0.001 0.000 0.233 327 G C 0.864 175.787 174.900 0.038 0.000 1.267 327 G CA 0.283 45.384 45.100 0.002 0.000 0.873 327 G HN 1.144 nan 8.290 nan 0.000 0.539 328 S N 0.080 115.806 115.700 0.044 0.000 2.603 328 S HA 0.176 4.646 4.470 0.001 0.000 0.232 328 S C 0.166 174.796 174.600 0.051 0.000 1.016 328 S CA -0.341 57.890 58.200 0.051 0.000 0.976 328 S CB 0.568 63.799 63.200 0.051 0.000 0.921 328 S HN 0.470 nan 8.310 nan 0.000 0.516 329 D N 2.547 122.979 120.400 0.054 0.000 2.348 329 D HA 0.453 5.093 4.640 0.001 0.000 0.249 329 D C -0.626 175.701 176.300 0.045 0.000 1.110 329 D CA -0.131 53.902 54.000 0.056 0.000 0.967 329 D CB 0.789 41.627 40.800 0.063 0.000 1.139 329 D HN 0.138 nan 8.370 nan 0.000 0.466 330 D N -0.456 119.972 120.400 0.046 0.000 2.312 330 D HA 0.424 5.064 4.640 0.001 0.000 0.248 330 D C -0.354 175.984 176.300 0.064 0.000 1.086 330 D CA 0.163 54.167 54.000 0.007 0.000 0.948 330 D CB 0.903 41.740 40.800 0.061 0.000 1.162 330 D HN 0.025 nan 8.370 nan 0.000 0.446 331 T N 0.149 114.709 114.554 0.009 0.000 2.991 331 T HA 0.414 4.765 4.350 0.001 0.000 0.303 331 T C -0.645 174.178 174.700 0.205 0.000 1.015 331 T CA -0.616 61.530 62.100 0.077 0.000 1.007 331 T CB 1.375 70.207 68.868 -0.061 0.000 1.034 331 T HN -0.012 nan 8.240 nan 0.000 0.446 332 V N 2.432 122.555 119.914 0.350 0.000 2.483 332 V HA 0.840 4.960 4.120 0.001 0.000 0.295 332 V C 0.078 176.398 176.094 0.377 0.000 1.035 332 V CA -0.792 61.764 62.300 0.426 0.000 0.896 332 V CB 1.524 33.544 31.823 0.330 0.000 0.986 332 V HN 1.088 nan 8.190 nan 0.000 0.447 333 A N 4.559 127.570 122.820 0.320 0.000 2.331 333 A HA 0.849 5.169 4.320 0.001 0.000 0.320 333 A C -0.901 176.837 177.584 0.257 0.000 1.138 333 A CA -0.525 51.639 52.037 0.210 0.000 0.790 333 A CB 1.515 20.452 19.000 -0.105 0.000 1.206 333 A HN 0.649 nan 8.150 nan 0.000 0.470 334 V N 2.006 122.081 119.914 0.270 0.000 2.409 334 V HA 0.755 4.875 4.120 0.001 0.000 0.291 334 V C 0.587 176.633 176.094 -0.079 0.000 1.020 334 V CA 0.011 62.384 62.300 0.121 0.000 0.848 334 V CB 1.635 33.611 31.823 0.256 0.000 0.990 334 V HN 1.206 nan 8.190 nan 0.000 0.430 335 G N 3.776 112.269 108.800 -0.513 0.000 2.571 335 G HA2 0.768 4.728 3.960 0.001 0.000 0.304 335 G HA3 0.768 4.728 3.960 0.001 0.000 0.304 335 G C -1.492 173.091 174.900 -0.527 0.000 1.314 335 G CA -0.550 44.126 45.100 -0.708 0.000 0.975 335 G HN 0.726 nan 8.290 nan 0.000 0.485 336 I N 2.109 122.543 120.570 -0.226 0.000 2.476 336 I HA 0.520 4.691 4.170 0.001 0.000 0.281 336 I C -1.292 174.829 176.117 0.008 0.000 1.040 336 I CA -0.778 60.484 61.300 -0.063 0.000 1.094 336 I CB 1.497 39.497 38.000 0.000 0.000 1.219 336 I HN 0.187 nan 8.210 nan 0.000 0.450 337 V N 8.266 128.223 119.914 0.071 0.000 2.378 337 V HA 0.318 4.439 4.120 0.001 0.000 0.288 337 V C -0.697 175.494 176.094 0.162 0.000 1.016 337 V CA -0.556 61.806 62.300 0.103 0.000 0.840 337 V CB 1.428 33.330 31.823 0.133 0.000 0.994 337 V HN 0.619 nan 8.190 nan 0.000 0.431 338 Y N 5.316 125.649 120.300 0.055 0.000 2.376 338 Y HA 0.723 5.274 4.550 0.001 0.000 0.325 338 Y C 0.026 175.984 175.900 0.096 0.000 1.199 338 Y CA -0.293 57.858 58.100 0.085 0.000 1.206 338 Y CB 1.463 39.969 38.460 0.076 0.000 1.229 338 Y HN 0.735 nan 8.280 nan 0.000 0.480 339 Q N 5.011 124.301 119.800 -0.849 0.000 2.527 339 Q HA 0.455 4.795 4.340 0.001 0.000 0.280 339 Q C -2.092 173.607 176.000 -0.500 0.000 0.977 339 Q CA -0.913 54.609 55.803 -0.467 0.000 0.837 339 Q CB 2.068 30.677 28.738 -0.214 0.000 1.454 339 Q HN 0.683 nan 8.270 nan 0.000 0.387 340 F N 0.000 119.829 119.950 -0.201 0.000 2.286 340 F HA 0.000 4.527 4.527 0.001 0.000 0.279 340 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 340 F CB 0.000 39.045 39.000 0.075 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574