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 1q82_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 Q N 0.676 120.474 119.800 -0.003 0.000 2.344 2 Q HA -0.059 4.281 4.340 0.000 0.000 0.320 2 Q C -2.355 173.643 176.000 -0.003 0.000 1.238 2 Q CA 0.381 56.181 55.803 -0.004 0.000 0.798 2 Q CB -1.322 27.412 28.738 -0.007 0.000 0.929 2 Q HN 0.316 nan 8.270 nan 0.000 0.314 3 P HA 0.180 nan 4.420 nan 0.000 0.271 3 P C -0.025 177.275 177.300 -0.000 0.000 1.218 3 P CA -0.094 63.007 63.100 0.001 0.000 0.780 3 P CB 0.747 32.449 31.700 0.003 0.000 0.901 4 S N 1.913 117.613 115.700 0.000 0.000 2.598 4 S HA 0.302 4.772 4.470 0.000 0.000 0.256 4 S C 0.246 174.848 174.600 0.003 0.000 1.350 4 S CA -0.037 58.164 58.200 0.000 0.000 0.984 4 S CB 0.077 63.277 63.200 0.001 0.000 0.930 4 S HN 0.577 nan 8.310 nan 0.000 0.577 5 R N 0.712 121.214 120.500 0.003 0.000 4.287 5 R HA 0.170 4.510 4.340 0.000 0.000 0.240 5 R C -3.341 172.963 176.300 0.008 0.000 1.008 5 R CA -0.958 55.146 56.100 0.007 0.000 1.248 5 R CB -0.090 30.213 30.300 0.006 0.000 1.227 5 R HN 0.476 nan 8.270 nan 0.000 0.590 6 P HA 0.124 nan 4.420 nan 0.000 0.269 6 P C -0.823 176.488 177.300 0.019 0.000 1.217 6 P CA -0.342 62.769 63.100 0.018 0.000 0.783 6 P CB 0.425 32.140 31.700 0.026 0.000 0.898 7 R N 0.962 121.473 120.500 0.018 0.000 2.774 7 R HA 0.278 4.618 4.340 0.000 0.000 0.269 7 R C -0.274 176.051 176.300 0.041 0.000 1.068 7 R CA -0.095 56.012 56.100 0.012 0.000 1.180 7 R CB -0.018 30.279 30.300 -0.004 0.000 1.077 7 R HN 0.108 nan 8.270 nan 0.000 0.513 8 K N 1.602 122.026 120.400 0.041 0.000 2.273 8 K HA 0.357 4.677 4.320 0.000 0.000 0.287 8 K C 0.111 176.843 176.600 0.219 0.000 1.089 8 K CA 0.681 57.031 56.287 0.105 0.000 0.909 8 K CB 0.379 32.939 32.500 0.100 0.000 1.123 8 K HN 0.936 nan 8.250 nan 0.000 0.473 9 G N 1.348 110.291 108.800 0.239 0.000 2.692 9 G HA2 -0.217 3.743 3.960 0.000 0.000 0.686 9 G HA3 -0.217 3.743 3.960 0.000 0.000 0.686 9 G C -0.472 174.626 174.900 0.331 0.000 1.243 9 G CA -0.499 44.819 45.100 0.362 0.000 0.782 9 G HN 0.500 nan 8.290 nan 0.000 0.625 10 S N -0.327 115.562 115.700 0.314 0.000 2.565 10 S HA 0.516 4.986 4.470 0.000 0.000 0.274 10 S C 1.153 175.991 174.600 0.397 0.000 1.309 10 S CA -0.596 57.800 58.200 0.328 0.000 1.043 10 S CB 0.993 64.462 63.200 0.448 0.000 0.939 10 S HN 1.008 nan 8.310 nan 0.000 0.504 11 L N 4.919 126.292 121.223 0.250 0.000 2.611 11 L HA 0.368 4.708 4.340 0.000 0.000 0.229 11 L C 1.994 178.938 176.870 0.123 0.000 1.137 11 L CA 0.724 55.680 54.840 0.194 0.000 0.901 11 L CB -0.491 41.619 42.059 0.085 0.000 1.098 11 L HN 0.929 nan 8.230 nan 0.000 0.456 12 G N -2.205 106.647 108.800 0.088 0.000 3.042 12 G HA2 -0.056 3.904 3.960 0.000 0.000 0.212 12 G HA3 -0.056 3.904 3.960 0.000 0.000 0.212 12 G C 0.516 175.189 174.900 -0.378 0.000 1.166 12 G CA 0.015 45.005 45.100 -0.183 0.000 0.767 12 G HN 0.282 nan 8.290 nan 0.000 0.546 13 F N 0.957 120.902 119.950 -0.008 0.000 2.850 13 F HA 0.464 4.991 4.527 0.000 0.000 0.329 13 F C 1.101 176.852 175.800 -0.082 0.000 1.182 13 F CA -1.116 56.844 58.000 -0.066 0.000 1.270 13 F CB 0.952 39.880 39.000 -0.120 0.000 0.979 13 F HN 0.069 nan 8.300 nan 0.000 0.506 14 G N 0.551 109.415 108.800 0.106 0.000 2.537 14 G HA2 0.644 4.604 3.960 0.000 0.000 0.323 14 G HA3 0.644 4.604 3.960 0.000 0.000 0.323 14 G C -2.366 172.564 174.900 0.050 0.000 1.207 14 G CA -1.361 43.793 45.100 0.089 0.000 0.976 14 G HN -0.048 nan 8.290 nan 0.000 0.487 15 P HA 0.310 nan 4.420 nan 0.000 0.275 15 P C -0.421 176.904 177.300 0.043 0.000 1.227 15 P CA -0.556 62.590 63.100 0.077 0.000 0.781 15 P CB 1.356 33.101 31.700 0.074 0.000 0.906 16 R N 1.744 122.263 120.500 0.032 0.000 4.559 16 R HA 0.042 4.382 4.340 0.000 0.000 0.177 16 R C 1.000 177.353 176.300 0.089 0.000 1.875 16 R CA 0.153 56.179 56.100 -0.123 0.000 1.509 16 R CB -0.707 29.496 30.300 -0.162 0.000 1.395 16 R HN 0.493 nan 8.270 nan 0.000 0.830 17 K N -0.761 119.723 120.400 0.139 0.000 2.210 17 K HA 0.413 4.733 4.320 0.000 0.000 0.236 17 K C -0.393 176.370 176.600 0.272 0.000 1.016 17 K CA -0.898 55.502 56.287 0.188 0.000 0.913 17 K CB 1.253 33.826 32.500 0.121 0.000 1.141 17 K HN -0.025 nan 8.250 nan 0.000 0.462 18 R N 0.596 121.210 120.500 0.190 0.000 2.643 18 R HA 0.037 4.377 4.340 0.000 0.000 0.270 18 R C 0.009 176.434 176.300 0.209 0.000 1.061 18 R CA -0.127 56.106 56.100 0.222 0.000 1.107 18 R CB 0.937 31.338 30.300 0.169 0.000 0.999 18 R HN 0.621 nan 8.270 nan 0.000 0.460 19 S N 0.680 116.494 115.700 0.190 0.000 2.531 19 S HA -0.003 4.467 4.470 0.000 0.000 0.279 19 S C 1.129 175.772 174.600 0.071 0.000 1.305 19 S CA -0.474 57.745 58.200 0.033 0.000 1.058 19 S CB 1.047 64.120 63.200 -0.212 0.000 0.899 19 S HN 0.596 nan 8.310 nan 0.000 0.493 20 T N 3.901 118.480 114.554 0.042 0.000 2.759 20 T HA -0.014 4.336 4.350 0.000 0.000 0.269 20 T C 0.428 175.149 174.700 0.035 0.000 1.042 20 T CA 1.195 63.323 62.100 0.047 0.000 1.140 20 T CB -0.032 68.855 68.868 0.031 0.000 0.864 20 T HN 0.534 nan 8.240 nan 0.000 0.455 21 S N -0.005 115.689 115.700 -0.010 0.000 2.532 21 S HA 0.300 4.770 4.470 0.000 0.000 0.299 21 S C 0.643 175.190 174.600 -0.087 0.000 1.105 21 S CA -0.744 57.443 58.200 -0.022 0.000 1.018 21 S CB 2.496 65.680 63.200 -0.027 0.000 1.021 21 S HN 0.390 nan 8.310 nan 0.000 0.483 22 E N 1.934 122.101 120.200 -0.055 0.000 2.358 22 E HA -0.022 4.328 4.350 0.000 0.000 0.195 22 E C -0.186 176.332 176.600 -0.136 0.000 1.010 22 E CA 0.641 56.967 56.400 -0.124 0.000 0.856 22 E CB 0.301 30.012 29.700 0.020 0.000 0.795 22 E HN 0.495 nan 8.360 nan 0.000 0.504 23 T N 3.245 117.742 114.554 -0.096 0.000 2.743 23 T HA 0.276 4.626 4.350 0.000 0.000 0.293 23 T C -2.530 172.080 174.700 -0.151 0.000 0.945 23 T CA -1.543 60.491 62.100 -0.111 0.000 1.030 23 T CB 1.538 70.374 68.868 -0.054 0.000 0.912 23 T HN 0.036 nan 8.240 nan 0.000 0.483 24 P HA 0.242 nan 4.420 nan 0.000 0.271 24 P C -0.528 176.587 177.300 -0.308 0.000 1.218 24 P CA -0.511 62.404 63.100 -0.308 0.000 0.780 24 P CB 0.546 31.982 31.700 -0.440 0.000 0.901 25 R N 2.897 123.219 120.500 -0.296 0.000 2.422 25 R HA 0.370 4.710 4.340 0.000 0.000 0.307 25 R C -0.417 175.726 176.300 -0.262 0.000 1.004 25 R CA -0.635 55.349 56.100 -0.195 0.000 0.882 25 R CB 0.032 30.293 30.300 -0.065 0.000 1.164 25 R HN 0.441 nan 8.270 nan 0.000 0.489 26 F N 1.876 121.690 119.950 -0.227 0.000 2.553 26 F HA -0.030 4.497 4.527 0.000 0.000 0.356 26 F C 1.858 177.401 175.800 -0.429 0.000 1.142 26 F CA 0.429 58.163 58.000 -0.443 0.000 1.322 26 F CB 0.658 39.116 39.000 -0.904 0.000 1.126 26 F HN 0.564 nan 8.300 nan 0.000 0.599 27 N N -0.873 117.725 118.700 -0.169 0.000 2.187 27 N HA 0.201 4.941 4.740 0.000 0.000 0.212 27 N C -0.742 174.639 175.510 -0.216 0.000 1.152 27 N CA -0.202 52.758 53.050 -0.150 0.000 0.872 27 N CB 0.604 39.042 38.487 -0.081 0.000 1.025 27 N HN 0.317 nan 8.380 nan 0.000 0.514 28 S N -0.519 114.934 115.700 -0.412 0.000 2.556 28 S HA 0.517 4.987 4.470 0.000 0.000 0.271 28 S C -1.878 172.319 174.600 -0.671 0.000 1.135 28 S CA -0.740 57.242 58.200 -0.364 0.000 0.858 28 S CB 1.094 64.190 63.200 -0.173 0.000 1.114 28 S HN 0.335 nan 8.310 nan 0.000 0.468 29 W N 0.866 122.138 121.300 -0.047 0.000 3.031 29 W HA 0.532 5.192 4.660 0.000 0.000 0.337 29 W C -2.669 173.809 176.519 -0.069 0.000 1.187 29 W CA -1.890 55.403 57.345 -0.086 0.000 1.166 29 W CB 0.315 29.733 29.460 -0.070 0.000 1.437 29 W HN 0.415 nan 8.180 nan 0.000 0.551 30 P HA 0.100 nan 4.420 nan 0.000 0.271 30 P C -0.163 177.184 177.300 0.078 0.000 1.233 30 P CA -0.242 62.917 63.100 0.099 0.000 0.789 30 P CB 0.542 32.287 31.700 0.075 0.000 0.951 31 S N -0.400 115.324 115.700 0.041 0.000 2.617 31 S HA 0.189 4.659 4.470 0.000 0.000 0.269 31 S C -0.117 174.486 174.600 0.004 0.000 1.292 31 S CA -0.718 57.496 58.200 0.023 0.000 1.010 31 S CB 0.289 63.498 63.200 0.015 0.000 0.944 31 S HN 0.289 nan 8.310 nan 0.000 0.536 32 D N 1.954 122.350 120.400 -0.006 0.000 2.508 32 D HA 0.210 4.850 4.640 0.000 0.000 0.224 32 D C 0.079 176.366 176.300 -0.022 0.000 1.171 32 D CA 0.122 54.109 54.000 -0.022 0.000 1.006 32 D CB 0.338 41.123 40.800 -0.025 0.000 1.073 32 D HN 0.535 nan 8.370 nan 0.000 0.513 33 D N 0.961 121.346 120.400 -0.025 0.000 2.733 33 D HA 0.067 4.707 4.640 0.000 0.000 0.262 33 D C 1.453 177.732 176.300 -0.036 0.000 1.497 33 D CA 0.046 54.031 54.000 -0.025 0.000 1.101 33 D CB 0.400 41.188 40.800 -0.019 0.000 1.014 33 D HN 0.313 nan 8.370 nan 0.000 0.319 34 G N 0.490 109.265 108.800 -0.043 0.000 2.332 34 G HA2 -0.053 3.907 3.960 0.000 0.000 0.311 34 G HA3 -0.053 3.907 3.960 0.000 0.000 0.311 34 G C 0.230 175.087 174.900 -0.071 0.000 1.392 34 G CA -0.131 44.935 45.100 -0.056 0.000 1.110 34 G HN 0.289 nan 8.290 nan 0.000 0.594 35 Q N 0.094 119.839 119.800 -0.091 0.000 2.535 35 Q HA 0.177 4.517 4.340 0.000 0.000 0.228 35 Q C -2.184 173.726 176.000 -0.150 0.000 1.062 35 Q CA -1.119 54.609 55.803 -0.124 0.000 0.967 35 Q CB 0.064 28.714 28.738 -0.146 0.000 1.273 35 Q HN 0.196 nan 8.270 nan 0.000 0.554 36 P HA 0.106 nan 4.420 nan 0.000 0.268 36 P C -0.792 176.377 177.300 -0.219 0.000 1.204 36 P CA 0.359 63.343 63.100 -0.193 0.000 0.768 36 P CB 0.620 32.178 31.700 -0.236 0.000 0.842 37 G N 1.011 109.814 108.800 0.006 0.000 2.579 37 G HA2 0.377 4.337 3.960 0.000 0.000 0.292 37 G HA3 0.377 4.337 3.960 0.000 0.000 0.292 37 G C -1.416 173.487 174.900 0.006 0.000 1.484 37 G CA -0.540 44.605 45.100 0.075 0.000 0.813 37 G HN 0.291 nan 8.290 nan 0.000 0.515 38 V N 0.857 120.760 119.914 -0.019 0.000 2.572 38 V HA 0.164 4.284 4.120 0.000 0.000 0.291 38 V C 0.845 176.901 176.094 -0.064 0.000 1.039 38 V CA 0.206 62.461 62.300 -0.075 0.000 1.055 38 V CB 1.396 33.179 31.823 -0.067 0.000 0.969 38 V HN 0.752 nan 8.190 nan 0.000 0.482 39 Q N 3.296 123.045 119.800 -0.085 0.000 2.412 39 Q HA 0.450 4.790 4.340 0.000 0.000 0.298 39 Q C 0.586 176.701 176.000 0.191 0.000 0.938 39 Q CA 0.093 55.891 55.803 -0.009 0.000 0.968 39 Q CB 0.678 29.401 28.738 -0.025 0.000 1.187 39 Q HN 0.992 nan 8.270 nan 0.000 0.421 40 G N 0.186 109.151 108.800 0.274 0.000 2.316 40 G HA2 0.383 4.343 3.960 0.000 0.000 0.296 40 G HA3 0.383 4.343 3.960 0.000 0.000 0.296 40 G C -2.208 173.110 174.900 0.696 0.000 1.399 40 G CA -0.684 44.744 45.100 0.547 0.000 0.833 40 G HN 0.094 nan 8.290 nan 0.000 0.565 41 F N -0.416 119.859 119.950 0.543 0.000 2.773 41 F HA 0.840 5.367 4.527 0.000 0.000 0.314 41 F C -0.598 175.460 175.800 0.429 0.000 1.160 41 F CA 0.074 58.326 58.000 0.420 0.000 0.920 41 F CB 1.653 40.877 39.000 0.374 0.000 1.323 41 F HN 1.333 nan 8.300 nan 0.000 0.457 42 A N 0.827 123.458 122.820 -0.316 0.000 2.527 42 A HA 0.994 5.314 4.320 0.000 0.000 0.293 42 A C -0.839 176.645 177.584 -0.165 0.000 1.117 42 A CA -0.184 51.769 52.037 -0.139 0.000 0.723 42 A CB 1.606 20.454 19.000 -0.253 0.000 1.313 42 A HN 1.673 nan 8.150 nan 0.000 0.411 43 G N -1.397 107.336 108.800 -0.112 0.000 2.619 43 G HA2 0.567 4.527 3.960 0.000 0.000 0.305 43 G HA3 0.567 4.527 3.960 0.000 0.000 0.305 43 G C -2.228 172.491 174.900 -0.302 0.000 1.330 43 G CA -0.416 44.659 45.100 -0.042 0.000 0.789 43 G HN 0.633 nan 8.290 nan 0.000 0.487 44 Y N 0.441 120.782 120.300 0.067 0.000 2.361 44 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 44 Y C 0.559 176.436 175.900 -0.039 0.000 0.965 44 Y CA -0.801 57.320 58.100 0.035 0.000 1.091 44 Y CB 2.296 40.815 38.460 0.098 0.000 1.182 44 Y HN 0.539 nan 8.280 nan 0.000 0.450 45 K N 1.725 122.133 120.400 0.014 0.000 2.489 45 K HA 0.325 4.645 4.320 0.000 0.000 0.278 45 K C 0.268 176.587 176.600 -0.469 0.000 1.000 45 K CA 0.775 56.963 56.287 -0.165 0.000 1.012 45 K CB 0.621 33.038 32.500 -0.138 0.000 0.903 45 K HN 0.922 nan 8.250 nan 0.000 0.485 46 A N 3.400 125.762 122.820 -0.764 0.000 1.988 46 A HA 0.446 4.766 4.320 0.000 0.000 0.198 46 A C 0.685 177.575 177.584 -1.156 0.000 1.507 46 A CA 0.912 51.992 52.037 -1.594 0.000 0.901 46 A CB 0.307 18.474 19.000 -1.387 0.000 1.007 46 A HN 0.896 nan 8.150 nan 0.000 0.502 47 G N -1.626 106.652 108.800 -0.869 0.000 2.344 47 G HA2 0.443 4.403 3.960 0.000 0.000 0.282 47 G HA3 0.443 4.403 3.960 0.000 0.000 0.282 47 G C -1.318 173.404 174.900 -0.297 0.000 1.281 47 G CA -0.412 44.384 45.100 -0.508 0.000 0.877 47 G HN 0.225 nan 8.290 nan 0.000 0.494 48 M N 0.354 119.962 119.600 0.013 0.000 2.619 48 M HA 0.737 5.217 4.480 0.000 0.000 0.297 48 M C -0.149 176.277 176.300 0.210 0.000 1.229 48 M CA -0.631 54.715 55.300 0.075 0.000 0.860 48 M CB 2.833 35.458 32.600 0.041 0.000 1.741 48 M HN 1.096 nan 8.290 nan 0.000 0.462 49 T N -2.645 112.001 114.554 0.152 0.000 2.693 49 T HA 0.561 4.911 4.350 0.000 0.000 0.304 49 T C -1.350 173.458 174.700 0.179 0.000 1.471 49 T CA -1.058 61.145 62.100 0.171 0.000 0.993 49 T CB 1.511 70.437 68.868 0.096 0.000 1.554 49 T HN 0.806 nan 8.240 nan 0.000 0.496 50 H N -1.075 117.973 119.070 -0.037 0.000 2.797 50 H HA 0.902 5.458 4.556 0.000 0.000 0.362 50 H C -1.301 173.970 175.328 -0.095 0.000 1.183 50 H CA -1.427 54.596 56.048 -0.040 0.000 1.197 50 H CB 1.361 31.116 29.762 -0.011 0.000 1.835 50 H HN 0.721 nan 8.280 nan 0.000 0.567 51 V N 0.981 120.874 119.914 -0.035 0.000 3.049 51 V HA 0.441 4.561 4.120 0.000 0.000 0.309 51 V C -1.185 174.914 176.094 0.007 0.000 1.148 51 V CA -0.752 61.477 62.300 -0.119 0.000 0.990 51 V CB 2.299 34.083 31.823 -0.066 0.000 1.039 51 V HN 0.664 nan 8.190 nan 0.000 0.430 52 V N 6.404 126.340 119.914 0.036 0.000 2.427 52 V HA 0.591 4.711 4.120 0.000 0.000 0.286 52 V C -0.351 175.786 176.094 0.071 0.000 1.034 52 V CA -0.399 61.961 62.300 0.099 0.000 0.893 52 V CB 1.229 33.151 31.823 0.165 0.000 0.982 52 V HN 0.673 nan 8.190 nan 0.000 0.452 53 L N 4.385 125.645 121.223 0.062 0.000 2.279 53 L HA 0.644 4.984 4.340 0.000 0.000 0.262 53 L C -0.255 176.641 176.870 0.044 0.000 1.019 53 L CA -0.545 54.322 54.840 0.047 0.000 0.823 53 L CB 2.245 44.327 42.059 0.038 0.000 1.358 53 L HN 0.367 nan 8.230 nan 0.000 0.432 54 V N 1.841 121.776 119.914 0.035 0.000 2.383 54 V HA 0.279 4.399 4.120 0.000 0.000 0.275 54 V C 0.332 176.444 176.094 0.029 0.000 1.036 54 V CA -0.952 61.366 62.300 0.031 0.000 0.889 54 V CB 1.048 32.886 31.823 0.025 0.000 0.985 54 V HN 0.692 nan 8.190 nan 0.000 0.459 55 N N 4.170 122.888 118.700 0.030 0.000 2.332 55 N HA -0.122 4.618 4.740 0.000 0.000 0.274 55 N C 0.803 176.330 175.510 0.028 0.000 1.351 55 N CA 0.561 53.629 53.050 0.031 0.000 0.875 55 N CB 0.517 39.022 38.487 0.029 0.000 1.140 55 N HN 0.796 nan 8.380 nan 0.000 0.489 56 D N 2.576 122.994 120.400 0.030 0.000 2.301 56 D HA -0.077 4.563 4.640 0.000 0.000 0.206 56 D C -0.180 176.141 176.300 0.034 0.000 0.979 56 D CA 0.199 54.216 54.000 0.028 0.000 0.874 56 D CB 0.318 41.133 40.800 0.025 0.000 0.968 56 D HN 0.648 nan 8.370 nan 0.000 0.510 57 E N 1.816 122.040 120.200 0.041 0.000 2.406 57 E HA -0.017 4.333 4.350 0.000 0.000 0.258 57 E C -1.520 175.100 176.600 0.033 0.000 1.043 57 E CA -1.273 55.154 56.400 0.044 0.000 0.929 57 E CB 1.297 31.024 29.700 0.046 0.000 0.969 57 E HN 0.132 nan 8.360 nan 0.000 0.462 58 P HA -0.131 nan 4.420 nan 0.000 0.222 58 P C 0.156 177.470 177.300 0.022 0.000 1.147 58 P CA 0.949 64.064 63.100 0.025 0.000 0.790 58 P CB 0.383 32.097 31.700 0.024 0.000 0.780 59 N N -0.582 118.132 118.700 0.024 0.000 2.280 59 N HA 0.010 4.750 4.740 0.000 0.000 0.192 59 N C 0.542 176.064 175.510 0.020 0.000 1.109 59 N CA 0.250 53.312 53.050 0.020 0.000 0.855 59 N CB 0.208 38.707 38.487 0.019 0.000 0.974 59 N HN 0.088 nan 8.380 nan 0.000 0.482 60 S N 1.599 117.313 115.700 0.023 0.000 2.513 60 S HA 0.292 4.762 4.470 0.000 0.000 0.276 60 S C -1.786 172.826 174.600 0.019 0.000 1.254 60 S CA -1.336 56.878 58.200 0.022 0.000 1.053 60 S CB 1.440 64.656 63.200 0.026 0.000 0.958 60 S HN -0.100 nan 8.310 nan 0.000 0.491 61 P HA 0.062 nan 4.420 nan 0.000 0.236 61 P C 0.382 177.691 177.300 0.016 0.000 1.172 61 P CA 0.723 63.832 63.100 0.015 0.000 0.759 61 P CB 0.086 31.794 31.700 0.014 0.000 0.843 62 R N -0.450 120.062 120.500 0.019 0.000 2.437 62 R HA 0.095 4.435 4.340 0.000 0.000 0.257 62 R C 0.393 176.706 176.300 0.021 0.000 0.927 62 R CA -0.202 55.910 56.100 0.020 0.000 1.078 62 R CB 0.000 30.314 30.300 0.022 0.000 1.161 62 R HN 0.326 nan 8.270 nan 0.000 0.529 63 E N 0.729 120.942 120.200 0.021 0.000 2.694 63 E HA -0.043 4.307 4.350 0.000 0.000 0.250 63 E C 0.764 177.376 176.600 0.020 0.000 0.963 63 E CA 1.045 57.458 56.400 0.022 0.000 0.949 63 E CB 0.208 29.921 29.700 0.021 0.000 0.911 63 E HN 0.297 nan 8.360 nan 0.000 0.500 64 G N 3.429 112.241 108.800 0.021 0.000 2.213 64 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 64 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 64 G C 0.238 175.150 174.900 0.020 0.000 0.992 64 G CA 0.125 45.236 45.100 0.019 0.000 0.632 64 G HN 0.518 nan 8.290 nan 0.000 0.511 65 M N 1.015 120.629 119.600 0.022 0.000 2.368 65 M HA 0.442 4.922 4.480 0.000 0.000 0.311 65 M C 0.618 176.936 176.300 0.029 0.000 1.168 65 M CA -0.704 54.610 55.300 0.024 0.000 1.044 65 M CB 0.578 33.191 32.600 0.023 0.000 1.506 65 M HN 0.046 nan 8.290 nan 0.000 0.475 66 E N 1.636 121.855 120.200 0.031 0.000 2.425 66 E HA 0.094 4.444 4.350 0.000 0.000 0.258 66 E C -0.852 175.775 176.600 0.045 0.000 1.151 66 E CA 0.441 56.865 56.400 0.040 0.000 0.958 66 E CB 0.601 30.326 29.700 0.041 0.000 0.968 66 E HN 0.487 nan 8.360 nan 0.000 0.451 67 E N -0.164 120.070 120.200 0.056 0.000 2.597 67 E HA 0.120 4.470 4.350 0.000 0.000 0.310 67 E C -1.650 174.995 176.600 0.075 0.000 0.970 67 E CA -0.161 56.274 56.400 0.058 0.000 0.819 67 E CB 1.155 30.884 29.700 0.049 0.000 1.267 67 E HN 0.239 nan 8.360 nan 0.000 0.411 68 T N 2.550 117.155 114.554 0.085 0.000 2.780 68 T HA 0.418 4.768 4.350 0.000 0.000 0.294 68 T C -0.517 174.240 174.700 0.094 0.000 0.949 68 T CA -0.328 61.843 62.100 0.117 0.000 1.074 68 T CB 0.894 69.851 68.868 0.149 0.000 0.910 68 T HN 0.151 nan 8.240 nan 0.000 0.501 69 V N 6.795 126.769 119.914 0.101 0.000 2.588 69 V HA 0.402 4.522 4.120 0.000 0.000 0.304 69 V C -2.345 173.804 176.094 0.092 0.000 1.042 69 V CA -2.311 60.036 62.300 0.078 0.000 0.877 69 V CB 1.977 33.836 31.823 0.060 0.000 0.996 69 V HN 0.656 nan 8.190 nan 0.000 0.425 70 P HA 0.430 nan 4.420 nan 0.000 0.274 70 P C -1.182 176.151 177.300 0.055 0.000 1.231 70 P CA -0.168 62.973 63.100 0.067 0.000 0.790 70 P CB 0.946 32.666 31.700 0.034 0.000 0.951 71 V N 1.796 121.741 119.914 0.052 0.000 2.851 71 V HA 0.293 4.413 4.120 0.000 0.000 0.307 71 V C -0.358 175.742 176.094 0.010 0.000 1.129 71 V CA -0.486 61.832 62.300 0.031 0.000 0.932 71 V CB 2.476 34.315 31.823 0.026 0.000 1.024 71 V HN 0.422 nan 8.190 nan 0.000 0.426 72 T N 3.658 118.208 114.554 -0.006 0.000 2.767 72 T HA 0.465 4.815 4.350 0.000 0.000 0.288 72 T C -0.136 174.520 174.700 -0.074 0.000 0.963 72 T CA -0.284 61.785 62.100 -0.052 0.000 1.019 72 T CB 1.346 70.181 68.868 -0.056 0.000 0.923 72 T HN 0.384 nan 8.240 nan 0.000 0.468 73 V N 5.736 125.542 119.914 -0.180 0.000 2.432 73 V HA 0.364 4.484 4.120 0.000 0.000 0.271 73 V C 0.153 176.109 176.094 -0.230 0.000 1.046 73 V CA -0.372 61.797 62.300 -0.220 0.000 0.945 73 V CB 0.237 31.820 31.823 -0.401 0.000 0.992 73 V HN 0.762 nan 8.190 nan 0.000 0.471 74 I N 4.330 124.872 120.570 -0.045 0.000 2.436 74 I HA 0.371 4.541 4.170 0.000 0.000 0.289 74 I C 0.203 176.394 176.117 0.123 0.000 1.010 74 I CA -0.542 60.773 61.300 0.025 0.000 1.098 74 I CB 1.960 40.063 38.000 0.172 0.000 1.266 74 I HN 0.568 nan 8.210 nan 0.000 0.434 75 E N 4.934 125.214 120.200 0.133 0.000 2.217 75 E HA 0.142 4.492 4.350 0.000 0.000 0.279 75 E C -0.167 176.584 176.600 0.251 0.000 1.068 75 E CA -0.036 56.494 56.400 0.217 0.000 0.882 75 E CB 0.758 30.607 29.700 0.248 0.000 1.039 75 E HN 0.561 nan 8.360 nan 0.000 0.418 76 T N 0.844 115.536 114.554 0.229 0.000 3.390 76 T HA 0.330 4.680 4.350 0.000 0.000 0.315 76 T C -2.520 172.347 174.700 0.278 0.000 1.799 76 T CA -2.125 60.138 62.100 0.271 0.000 1.553 76 T CB 0.395 69.404 68.868 0.234 0.000 1.002 76 T HN 0.083 nan 8.240 nan 0.000 0.715 77 P HA 0.278 nan 4.420 nan 0.000 0.272 77 P C -2.503 174.916 177.300 0.199 0.000 1.254 77 P CA -1.144 62.053 63.100 0.161 0.000 0.795 77 P CB -0.349 31.425 31.700 0.124 0.000 1.022 78 P HA 0.194 nan 4.420 nan 0.000 0.272 78 P C -0.319 176.958 177.300 -0.038 0.000 1.223 78 P CA 0.557 63.721 63.100 0.106 0.000 0.784 78 P CB 0.383 32.103 31.700 0.034 0.000 0.923 79 M N 1.640 121.118 119.600 -0.203 0.000 2.852 79 M HA 0.518 4.998 4.480 0.000 0.000 0.301 79 M C 0.102 176.260 176.300 -0.236 0.000 1.229 79 M CA -0.704 54.364 55.300 -0.386 0.000 0.832 79 M CB 1.916 34.154 32.600 -0.604 0.000 1.726 79 M HN 0.115 nan 8.290 nan 0.000 0.497 80 R N 0.298 120.702 120.500 -0.161 0.000 2.502 80 R HA 0.520 4.860 4.340 0.000 0.000 0.298 80 R C -1.240 175.108 176.300 0.080 0.000 1.018 80 R CA -0.559 55.557 56.100 0.027 0.000 0.899 80 R CB 1.818 32.062 30.300 -0.094 0.000 1.181 80 R HN 0.794 nan 8.270 nan 0.000 0.444 81 A N 2.982 125.852 122.820 0.083 0.000 2.410 81 A HA 0.218 4.538 4.320 0.000 0.000 0.292 81 A C 0.927 178.479 177.584 -0.052 0.000 1.232 81 A CA -0.330 51.663 52.037 -0.074 0.000 0.893 81 A CB 0.278 19.125 19.000 -0.255 0.000 1.131 81 A HN 0.570 nan 8.150 nan 0.000 0.530 82 V N 1.518 121.408 119.914 -0.041 0.000 3.647 82 V HA 0.436 4.556 4.120 0.000 0.000 0.279 82 V C 0.945 176.819 176.094 -0.367 0.000 1.314 82 V CA 1.269 63.558 62.300 -0.019 0.000 1.125 82 V CB -1.400 30.581 31.823 0.262 0.000 0.907 82 V HN 1.195 nan 8.190 nan 0.000 0.434 83 A N 0.229 122.745 122.820 -0.506 0.000 2.583 83 A HA 0.620 4.940 4.320 0.000 0.000 0.292 83 A C -1.933 175.392 177.584 -0.432 0.000 1.045 83 A CA -0.352 51.262 52.037 -0.706 0.000 0.672 83 A CB 1.364 19.293 19.000 -1.786 0.000 1.283 83 A HN 0.001 nan 8.150 nan 0.000 0.419 84 L N 1.789 122.823 121.223 -0.315 0.000 2.294 84 L HA 0.666 5.006 4.340 0.000 0.000 0.283 84 L C -0.040 176.746 176.870 -0.140 0.000 1.015 84 L CA -0.304 54.422 54.840 -0.189 0.000 0.831 84 L CB 0.981 42.961 42.059 -0.132 0.000 1.217 84 L HN 0.957 nan 8.230 nan 0.000 0.420 85 R N 4.391 124.822 120.500 -0.114 0.000 2.368 85 R HA 0.753 5.093 4.340 0.000 0.000 0.302 85 R C -1.011 175.255 176.300 -0.057 0.000 1.002 85 R CA -0.309 55.735 56.100 -0.093 0.000 0.929 85 R CB 1.477 31.723 30.300 -0.091 0.000 1.073 85 R HN 0.792 nan 8.270 nan 0.000 0.464 86 A N 4.379 127.136 122.820 -0.105 0.000 2.331 86 A HA 0.496 4.816 4.320 0.000 0.000 0.320 86 A C -1.647 175.861 177.584 -0.126 0.000 1.138 86 A CA -0.569 51.446 52.037 -0.037 0.000 0.790 86 A CB 0.707 19.699 19.000 -0.013 0.000 1.206 86 A HN 0.721 nan 8.150 nan 0.000 0.470 87 Y N 0.673 120.975 120.300 0.003 0.000 2.420 87 Y HA 0.482 5.032 4.550 0.000 0.000 0.334 87 Y C 0.643 176.558 175.900 0.025 0.000 1.094 87 Y CA -0.463 57.650 58.100 0.021 0.000 1.126 87 Y CB 1.725 40.199 38.460 0.022 0.000 1.217 87 Y HN 0.804 nan 8.280 nan 0.000 0.462 88 E N 0.912 121.223 120.200 0.185 0.000 2.212 88 E HA 0.380 4.730 4.350 0.000 0.000 0.268 88 E C -1.533 175.146 176.600 0.133 0.000 0.902 88 E CA -1.080 55.397 56.400 0.129 0.000 0.779 88 E CB 1.476 31.230 29.700 0.091 0.000 1.172 88 E HN 0.382 nan 8.360 nan 0.000 0.409 89 D N 2.392 122.853 120.400 0.102 0.000 2.304 89 D HA 0.205 4.845 4.640 0.000 0.000 0.250 89 D C -0.155 176.196 176.300 0.085 0.000 1.107 89 D CA 0.278 54.330 54.000 0.087 0.000 0.885 89 D CB 1.652 42.489 40.800 0.062 0.000 1.192 89 D HN 0.631 nan 8.370 nan 0.000 0.436 90 T N -1.493 113.117 114.554 0.093 0.000 2.841 90 T HA 0.434 4.784 4.350 0.000 0.000 0.296 90 T C -2.347 172.382 174.700 0.049 0.000 1.166 90 T CA -1.630 60.534 62.100 0.107 0.000 1.007 90 T CB 1.718 70.699 68.868 0.188 0.000 1.253 90 T HN -0.142 nan 8.240 nan 0.000 0.511 91 P HA 0.090 nan 4.420 nan 0.000 0.231 91 P C -0.346 176.619 177.300 -0.558 0.000 1.158 91 P CA 0.842 63.749 63.100 -0.323 0.000 0.763 91 P CB -0.240 31.179 31.700 -0.468 0.000 0.805 92 Y N -1.401 118.920 120.300 0.034 0.000 2.713 92 Y HA 0.509 5.059 4.550 0.000 0.000 0.269 92 Y C 1.468 177.394 175.900 0.043 0.000 1.106 92 Y CA -0.093 58.029 58.100 0.036 0.000 1.174 92 Y CB 0.123 38.605 38.460 0.036 0.000 1.186 92 Y HN -0.065 nan 8.280 nan 0.000 0.555 93 G N 0.484 109.354 108.800 0.117 0.000 2.587 93 G HA2 -0.177 3.783 3.960 0.000 0.000 0.212 93 G HA3 -0.177 3.783 3.960 0.000 0.000 0.212 93 G C -0.776 174.200 174.900 0.125 0.000 1.327 93 G CA -1.039 44.123 45.100 0.103 0.000 0.898 93 G HN 0.184 nan 8.290 nan 0.000 0.551 94 Q N 0.080 119.954 119.800 0.124 0.000 2.230 94 Q HA 0.692 5.032 4.340 0.000 0.000 0.248 94 Q C 0.301 176.459 176.000 0.263 0.000 0.915 94 Q CA -0.229 55.681 55.803 0.177 0.000 0.900 94 Q CB 1.396 30.200 28.738 0.109 0.000 1.229 94 Q HN 0.540 nan 8.270 nan 0.000 0.439 95 R N 1.491 122.174 120.500 0.306 0.000 2.698 95 R HA 0.409 4.749 4.340 0.000 0.000 0.275 95 R C -2.776 173.580 176.300 0.093 0.000 1.001 95 R CA -2.237 53.998 56.100 0.224 0.000 0.896 95 R CB 1.747 32.122 30.300 0.126 0.000 1.218 95 R HN 0.376 nan 8.270 nan 0.000 0.462 96 P HA 0.035 nan 4.420 nan 0.000 0.267 96 P C 0.082 177.274 177.300 -0.180 0.000 1.209 96 P CA 0.166 63.007 63.100 -0.432 0.000 0.763 96 P CB 0.730 32.230 31.700 -0.334 0.000 0.816 97 L N 2.694 123.817 121.223 -0.167 0.000 2.115 97 L HA 0.110 4.450 4.340 0.000 0.000 0.200 97 L C 0.601 177.449 176.870 -0.036 0.000 1.094 97 L CA 1.601 56.408 54.840 -0.055 0.000 0.769 97 L CB 0.121 42.169 42.059 -0.019 0.000 0.931 97 L HN 0.419 nan 8.230 nan 0.000 0.455 98 T N -2.275 112.258 114.554 -0.036 0.000 2.645 98 T HA 0.460 4.810 4.350 0.000 0.000 0.300 98 T C -1.518 173.203 174.700 0.036 0.000 1.210 98 T CA -0.798 61.317 62.100 0.026 0.000 1.034 98 T CB 2.250 71.154 68.868 0.061 0.000 1.537 98 T HN 0.041 nan 8.240 nan 0.000 0.492 99 E N -0.156 120.125 120.200 0.136 0.000 2.343 99 E HA 0.589 4.939 4.350 0.000 0.000 0.278 99 E C -1.724 175.058 176.600 0.304 0.000 0.910 99 E CA -0.802 55.688 56.400 0.150 0.000 0.757 99 E CB 2.796 32.631 29.700 0.226 0.000 1.218 99 E HN 0.320 nan 8.360 nan 0.000 0.435 100 V N 2.644 122.657 119.914 0.164 0.000 2.357 100 V HA 0.393 4.513 4.120 0.000 0.000 0.284 100 V C -0.874 175.319 176.094 0.165 0.000 1.018 100 V CA -0.611 61.860 62.300 0.286 0.000 0.841 100 V CB 0.242 32.129 31.823 0.106 0.000 0.991 100 V HN 0.599 nan 8.190 nan 0.000 0.437 101 W N 2.674 124.149 121.300 0.292 0.000 2.767 101 W HA 0.732 5.392 4.660 0.000 0.000 0.375 101 W C 0.861 177.490 176.519 0.182 0.000 1.461 101 W CA -0.199 57.244 57.345 0.164 0.000 1.415 101 W CB 1.225 30.690 29.460 0.009 0.000 1.581 101 W HN 0.616 nan 8.180 nan 0.000 0.672 102 T N -3.156 111.639 114.554 0.402 0.000 2.678 102 T HA 0.394 4.744 4.350 0.000 0.000 0.260 102 T C -0.197 174.436 174.700 -0.112 0.000 0.932 102 T CA -0.502 61.648 62.100 0.082 0.000 1.043 102 T CB 1.442 70.260 68.868 -0.083 0.000 1.413 102 T HN 0.419 nan 8.240 nan 0.000 0.568 103 D N -0.791 119.395 120.400 -0.356 0.000 2.457 103 D HA 0.109 4.749 4.640 0.000 0.000 0.254 103 D C -0.081 175.803 176.300 -0.693 0.000 1.097 103 D CA -0.010 53.745 54.000 -0.410 0.000 0.870 103 D CB 0.534 41.275 40.800 -0.097 0.000 1.253 103 D HN 0.623 nan 8.370 nan 0.000 0.500 104 E N 0.944 120.812 120.200 -0.553 0.000 2.003 104 E HA 0.287 4.637 4.350 0.000 0.000 0.279 104 E C -0.793 175.573 176.600 -0.391 0.000 1.132 104 E CA 0.007 56.211 56.400 -0.327 0.000 0.888 104 E CB 0.422 30.044 29.700 -0.131 0.000 1.056 104 E HN 0.061 nan 8.360 nan 0.000 0.399 105 F N 0.865 120.896 119.950 0.134 0.000 2.492 105 F HA 0.190 4.717 4.527 0.000 0.000 0.327 105 F C 0.859 176.762 175.800 0.171 0.000 1.079 105 F CA -1.140 56.961 58.000 0.168 0.000 0.967 105 F CB 1.146 40.222 39.000 0.127 0.000 1.169 105 F HN 0.422 nan 8.300 nan 0.000 0.472 106 H N 1.422 120.699 119.070 0.345 0.000 2.848 106 H HA -0.015 4.541 4.556 0.000 0.000 0.341 106 H C 1.258 176.684 175.328 0.163 0.000 1.060 106 H CA 0.603 56.791 56.048 0.233 0.000 1.444 106 H CB 1.492 31.427 29.762 0.289 0.000 1.446 106 H HN 0.883 nan 8.280 nan 0.000 0.583 107 S N 3.159 118.601 115.700 -0.431 0.000 2.421 107 S HA -0.244 4.226 4.470 0.000 0.000 0.239 107 S C 0.719 175.187 174.600 -0.221 0.000 1.054 107 S CA 1.921 59.937 58.200 -0.307 0.000 1.035 107 S CB -0.107 62.894 63.200 -0.332 0.000 0.840 107 S HN 0.821 nan 8.310 nan 0.000 0.475 108 E N -0.127 119.925 120.200 -0.247 0.000 2.989 108 E HA 0.340 4.690 4.350 0.000 0.000 0.207 108 E C 0.479 177.112 176.600 0.055 0.000 0.989 108 E CA -0.230 56.155 56.400 -0.025 0.000 1.186 108 E CB 0.669 30.383 29.700 0.023 0.000 1.141 108 E HN 0.329 nan 8.360 nan 0.000 0.454 109 L N 1.717 122.957 121.223 0.027 0.000 2.313 109 L HA -0.041 4.299 4.340 0.000 0.000 0.214 109 L C 1.591 178.404 176.870 -0.094 0.000 1.119 109 L CA 1.528 56.324 54.840 -0.073 0.000 0.809 109 L CB 0.103 42.099 42.059 -0.105 0.000 0.933 109 L HN 0.159 nan 8.230 nan 0.000 0.449 110 D N -1.228 119.122 120.400 -0.083 0.000 2.352 110 D HA -0.169 4.471 4.640 0.000 0.000 0.232 110 D C 1.596 177.860 176.300 -0.060 0.000 1.055 110 D CA 0.272 54.216 54.000 -0.094 0.000 0.891 110 D CB -0.205 40.540 40.800 -0.091 0.000 0.897 110 D HN 0.383 nan 8.370 nan 0.000 0.529 111 R N -0.563 119.914 120.500 -0.038 0.000 2.300 111 R HA 0.117 4.457 4.340 0.000 0.000 0.199 111 R C 1.015 177.304 176.300 -0.018 0.000 0.920 111 R CA 0.640 56.728 56.100 -0.019 0.000 1.046 111 R CB 0.513 30.814 30.300 0.002 0.000 0.984 111 R HN 0.143 nan 8.270 nan 0.000 0.493 112 T N -0.631 113.904 114.554 -0.032 0.000 3.176 112 T HA 0.273 4.623 4.350 0.000 0.000 0.259 112 T C 0.275 174.952 174.700 -0.038 0.000 0.978 112 T CA 0.041 62.127 62.100 -0.022 0.000 1.050 112 T CB 0.530 69.393 68.868 -0.008 0.000 1.136 112 T HN -0.096 nan 8.240 nan 0.000 0.465 113 L N 1.430 122.611 121.223 -0.070 0.000 2.313 113 L HA 0.577 4.917 4.340 0.000 0.000 0.268 113 L C -0.749 176.032 176.870 -0.149 0.000 1.010 113 L CA -1.103 53.677 54.840 -0.101 0.000 0.814 113 L CB 1.043 43.034 42.059 -0.113 0.000 1.304 113 L HN -0.047 nan 8.230 nan 0.000 0.441 114 D N 1.720 122.017 120.400 -0.173 0.000 2.494 114 D HA 0.190 4.830 4.640 0.000 0.000 0.217 114 D C -0.246 175.877 176.300 -0.296 0.000 1.153 114 D CA -0.093 53.794 54.000 -0.188 0.000 0.954 114 D CB 1.009 41.717 40.800 -0.155 0.000 1.034 114 D HN 0.083 nan 8.370 nan 0.000 0.518 115 V N 3.434 123.140 119.914 -0.346 0.000 2.644 115 V HA -0.032 4.088 4.120 0.000 0.000 0.305 115 V C -1.715 174.091 176.094 -0.480 0.000 1.053 115 V CA -0.894 61.069 62.300 -0.562 0.000 1.186 115 V CB -0.322 31.116 31.823 -0.643 0.000 0.895 115 V HN 0.314 nan 8.190 nan 0.000 0.490 116 P HA 0.144 nan 4.420 nan 0.000 0.264 116 P C 0.368 177.619 177.300 -0.081 0.000 1.193 116 P CA 0.126 63.031 63.100 -0.325 0.000 0.763 116 P CB 0.513 31.977 31.700 -0.393 0.000 0.810 117 E N 0.653 120.824 120.200 -0.047 0.000 2.465 117 E HA 0.078 4.428 4.350 0.000 0.000 0.209 117 E C -0.375 176.254 176.600 0.048 0.000 0.951 117 E CA 0.254 56.666 56.400 0.020 0.000 0.997 117 E CB 0.517 30.212 29.700 -0.010 0.000 1.025 117 E HN 0.481 nan 8.360 nan 0.000 0.500 118 D N 0.290 120.714 120.400 0.040 0.000 2.375 118 D HA 0.190 4.830 4.640 0.000 0.000 0.241 118 D C -1.508 174.863 176.300 0.118 0.000 1.361 118 D CA -0.261 53.779 54.000 0.065 0.000 0.995 118 D CB 1.342 42.162 40.800 0.032 0.000 1.312 118 D HN 0.021 nan 8.370 nan 0.000 0.576 119 H N 0.516 119.598 119.070 0.021 0.000 2.851 119 H HA 0.309 4.865 4.556 0.000 0.000 0.372 119 H C -1.580 173.779 175.328 0.051 0.000 1.158 119 H CA -0.594 55.473 56.048 0.031 0.000 1.159 119 H CB 1.897 31.694 29.762 0.058 0.000 1.757 119 H HN 0.037 nan 8.280 nan 0.000 0.546 120 D N 5.170 125.322 120.400 -0.413 0.000 2.493 120 D HA 0.214 4.854 4.640 0.000 0.000 0.235 120 D C -1.902 174.073 176.300 -0.541 0.000 1.117 120 D CA -2.052 51.746 54.000 -0.336 0.000 0.930 120 D CB 1.408 42.117 40.800 -0.151 0.000 1.010 120 D HN 0.391 nan 8.370 nan 0.000 0.514 121 P HA -0.110 nan 4.420 nan 0.000 0.215 121 P C 0.553 177.790 177.300 -0.104 0.000 1.157 121 P CA 1.116 64.081 63.100 -0.225 0.000 0.868 121 P CB 0.471 32.145 31.700 -0.043 0.000 0.788 122 D N -0.392 119.960 120.400 -0.080 0.000 2.092 122 D HA -0.169 4.471 4.640 0.000 0.000 0.193 122 D C 2.081 178.361 176.300 -0.034 0.000 0.994 122 D CA 1.638 55.614 54.000 -0.040 0.000 0.828 122 D CB -0.977 39.804 40.800 -0.031 0.000 0.963 122 D HN 0.033 nan 8.370 nan 0.000 0.450 123 A N 0.978 123.769 122.820 -0.049 0.000 1.892 123 A HA -0.147 4.173 4.320 0.000 0.000 0.218 123 A C 2.280 179.859 177.584 -0.008 0.000 1.188 123 A CA 2.434 54.455 52.037 -0.027 0.000 0.631 123 A CB -1.140 17.841 19.000 -0.032 0.000 0.822 123 A HN 0.259 nan 8.150 nan 0.000 0.447 124 A N -0.603 122.209 122.820 -0.013 0.000 1.851 124 A HA -0.225 4.096 4.320 0.000 0.000 0.216 124 A C 2.045 179.647 177.584 0.031 0.000 1.195 124 A CA 1.937 53.996 52.037 0.037 0.000 0.622 124 A CB -0.748 18.310 19.000 0.097 0.000 0.831 124 A HN 0.665 nan 8.150 nan 0.000 0.444 125 E N -0.475 119.737 120.200 0.019 0.000 2.086 125 E HA -0.291 4.059 4.350 0.000 0.000 0.200 125 E C 2.058 178.670 176.600 0.021 0.000 1.012 125 E CA 1.652 58.063 56.400 0.019 0.000 0.812 125 E CB -0.169 29.537 29.700 0.010 0.000 0.743 125 E HN 0.751 nan 8.360 nan 0.000 0.453 126 E N 0.273 120.482 120.200 0.015 0.000 2.023 126 E HA -0.316 4.034 4.350 0.000 0.000 0.196 126 E C 2.224 178.839 176.600 0.026 0.000 1.003 126 E CA 1.671 58.081 56.400 0.018 0.000 0.809 126 E CB -0.158 29.548 29.700 0.009 0.000 0.755 126 E HN 0.293 nan 8.360 nan 0.000 0.449 127 Q N 0.362 120.177 119.800 0.025 0.000 2.173 127 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 127 Q C 2.175 178.198 176.000 0.039 0.000 0.989 127 Q CA 2.073 57.894 55.803 0.030 0.000 0.872 127 Q CB -0.171 28.585 28.738 0.030 0.000 0.909 127 Q HN 0.427 nan 8.270 nan 0.000 0.420 128 I N -0.059 120.535 120.570 0.040 0.000 2.202 128 I HA -0.271 3.899 4.170 0.000 0.000 0.242 128 I C 2.425 178.587 176.117 0.075 0.000 1.091 128 I CA 1.264 62.592 61.300 0.046 0.000 1.368 128 I CB -0.333 37.686 38.000 0.031 0.000 1.058 128 I HN 0.229 nan 8.210 nan 0.000 0.410 129 R N 0.660 121.204 120.500 0.073 0.000 2.115 129 R HA -0.135 4.205 4.340 0.000 0.000 0.230 129 R C 1.749 178.102 176.300 0.088 0.000 1.111 129 R CA 1.219 57.382 56.100 0.105 0.000 0.976 129 R CB -0.359 29.984 30.300 0.072 0.000 0.870 129 R HN 0.432 nan 8.270 nan 0.000 0.445 130 D N 1.025 121.459 120.400 0.057 0.000 2.097 130 D HA -0.094 4.546 4.640 0.000 0.000 0.197 130 D C 1.926 178.256 176.300 0.050 0.000 0.984 130 D CA 1.416 55.439 54.000 0.038 0.000 0.826 130 D CB -0.173 40.644 40.800 0.028 0.000 0.973 130 D HN 0.197 nan 8.370 nan 0.000 0.460 131 A N 0.886 123.747 122.820 0.069 0.000 1.908 131 A HA -0.258 4.062 4.320 0.000 0.000 0.218 131 A C 2.063 179.720 177.584 0.122 0.000 1.181 131 A CA 2.003 54.087 52.037 0.079 0.000 0.627 131 A CB -0.920 18.125 19.000 0.076 0.000 0.818 131 A HN 0.280 nan 8.150 nan 0.000 0.445 132 H N 0.020 119.100 119.070 0.018 0.000 2.389 132 H HA -0.031 4.525 4.556 0.000 0.000 0.299 132 H C 1.849 177.184 175.328 0.013 0.000 1.081 132 H CA 1.886 57.944 56.048 0.016 0.000 1.345 132 H CB -0.236 29.534 29.762 0.013 0.000 1.393 132 H HN 0.640 nan 8.280 nan 0.000 0.520 133 E N -0.285 119.869 120.200 -0.076 0.000 2.077 133 E HA -0.123 4.227 4.350 0.000 0.000 0.193 133 E C 2.163 178.716 176.600 -0.079 0.000 0.989 133 E CA 0.944 57.260 56.400 -0.140 0.000 0.800 133 E CB -0.133 29.527 29.700 -0.066 0.000 0.746 133 E HN 0.580 nan 8.360 nan 0.000 0.452 134 A N 0.304 123.114 122.820 -0.017 0.000 2.168 134 A HA 0.142 4.462 4.320 0.000 0.000 0.215 134 A C 1.645 179.238 177.584 0.016 0.000 1.152 134 A CA 0.899 52.937 52.037 0.003 0.000 0.716 134 A CB -0.385 18.627 19.000 0.020 0.000 0.794 134 A HN 0.338 nan 8.150 nan 0.000 0.465 135 G N -0.451 108.370 108.800 0.034 0.000 2.256 135 G HA2 -0.195 3.765 3.960 0.000 0.000 0.272 135 G HA3 -0.195 3.765 3.960 0.000 0.000 0.272 135 G C -0.029 174.917 174.900 0.075 0.000 1.076 135 G CA 0.411 45.552 45.100 0.068 0.000 0.882 135 G HN 0.481 nan 8.290 nan 0.000 0.497 136 D N -0.945 119.506 120.400 0.085 0.000 2.469 136 D HA 0.104 4.744 4.640 0.000 0.000 0.213 136 D C 1.033 177.385 176.300 0.087 0.000 1.135 136 D CA -0.388 53.657 54.000 0.075 0.000 0.834 136 D CB 0.651 41.490 40.800 0.065 0.000 1.009 136 D HN 0.409 nan 8.370 nan 0.000 0.507 137 L N 2.239 123.525 121.223 0.106 0.000 2.433 137 L HA 0.368 4.708 4.340 0.000 0.000 0.275 137 L C 0.638 177.546 176.870 0.063 0.000 1.128 137 L CA 0.122 55.013 54.840 0.085 0.000 0.875 137 L CB 0.532 42.633 42.059 0.069 0.000 1.171 137 L HN -0.092 nan 8.230 nan 0.000 0.463 138 G N 3.852 112.702 108.800 0.085 0.000 2.522 138 G HA2 0.288 4.248 3.960 0.000 0.000 0.304 138 G HA3 0.288 4.248 3.960 0.000 0.000 0.304 138 G C -0.610 174.322 174.900 0.053 0.000 1.210 138 G CA -0.248 44.897 45.100 0.074 0.000 0.960 138 G HN 0.863 nan 8.290 nan 0.000 0.497 139 D N -1.107 119.290 120.400 -0.005 0.000 2.404 139 D HA -0.091 4.549 4.640 0.000 0.000 0.229 139 D C -0.276 176.026 176.300 0.004 0.000 1.292 139 D CA 0.633 54.603 54.000 -0.049 0.000 0.887 139 D CB 0.372 41.099 40.800 -0.122 0.000 1.246 139 D HN 0.183 nan 8.370 nan 0.000 0.524 140 L N -0.059 121.134 121.223 -0.051 0.000 2.385 140 L HA 0.563 4.903 4.340 0.000 0.000 0.273 140 L C 0.338 177.152 176.870 -0.092 0.000 0.990 140 L CA -0.865 53.961 54.840 -0.024 0.000 0.821 140 L CB 1.886 43.909 42.059 -0.061 0.000 1.279 140 L HN 0.339 nan 8.230 nan 0.000 0.412 141 R N 3.223 123.701 120.500 -0.036 0.000 2.771 141 R HA 0.754 5.094 4.340 0.000 0.000 0.274 141 R C -1.482 174.760 176.300 -0.098 0.000 0.987 141 R CA -0.966 55.065 56.100 -0.115 0.000 0.908 141 R CB 2.543 32.793 30.300 -0.082 0.000 1.213 141 R HN 0.437 nan 8.270 nan 0.000 0.468 142 L N 2.701 123.840 121.223 -0.141 0.000 2.296 142 L HA 0.451 4.791 4.340 0.000 0.000 0.286 142 L C -0.162 176.640 176.870 -0.113 0.000 1.023 142 L CA -1.085 53.662 54.840 -0.155 0.000 0.812 142 L CB 1.376 43.318 42.059 -0.196 0.000 1.223 142 L HN 0.365 nan 8.230 nan 0.000 0.421 143 I N 2.626 123.101 120.570 -0.157 0.000 2.517 143 I HA 0.137 4.307 4.170 0.000 0.000 0.285 143 I C 0.467 176.547 176.117 -0.061 0.000 1.106 143 I CA 0.609 61.846 61.300 -0.105 0.000 1.402 143 I CB 0.422 38.285 38.000 -0.228 0.000 1.399 143 I HN 0.625 nan 8.210 nan 0.000 0.535 144 T N 6.523 121.100 114.554 0.038 0.000 2.924 144 T HA 0.596 4.946 4.350 0.000 0.000 0.291 144 T C -0.338 174.449 174.700 0.144 0.000 1.045 144 T CA -0.541 61.607 62.100 0.079 0.000 1.015 144 T CB 2.386 71.313 68.868 0.099 0.000 1.103 144 T HN 0.710 nan 8.240 nan 0.000 0.496 145 H N -0.915 118.199 119.070 0.073 0.000 3.008 145 H HA 0.647 5.203 4.556 0.000 0.000 0.354 145 H C -0.925 174.408 175.328 0.009 0.000 1.252 145 H CA -0.854 55.225 56.048 0.051 0.000 1.117 145 H CB 1.201 31.015 29.762 0.086 0.000 1.857 145 H HN 0.724 nan 8.280 nan 0.000 0.547 146 T N -1.140 113.470 114.554 0.093 0.000 2.884 146 T HA 0.516 4.866 4.350 0.000 0.000 0.277 146 T C -0.039 174.742 174.700 0.134 0.000 0.976 146 T CA -0.755 61.352 62.100 0.011 0.000 0.956 146 T CB 1.220 70.147 68.868 0.098 0.000 1.113 146 T HN 0.348 nan 8.240 nan 0.000 0.554 147 V N 2.369 122.307 119.914 0.041 0.000 2.384 147 V HA 0.284 4.404 4.120 0.000 0.000 0.257 147 V C -1.945 174.154 176.094 0.009 0.000 0.969 147 V CA -1.463 60.804 62.300 -0.054 0.000 0.910 147 V CB 0.583 32.281 31.823 -0.209 0.000 1.150 147 V HN 0.707 nan 8.190 nan 0.000 0.481 148 P HA -0.162 nan 4.420 nan 0.000 0.218 148 P C 1.324 178.566 177.300 -0.095 0.000 1.146 148 P CA 1.188 64.202 63.100 -0.143 0.000 0.813 148 P CB 0.395 32.016 31.700 -0.130 0.000 0.778 149 D N -0.588 119.814 120.400 0.003 0.000 2.221 149 D HA -0.126 4.514 4.640 0.000 0.000 0.204 149 D C 1.791 178.106 176.300 0.026 0.000 0.982 149 D CA 1.123 55.147 54.000 0.039 0.000 0.857 149 D CB -0.545 40.343 40.800 0.145 0.000 0.934 149 D HN 0.029 nan 8.370 nan 0.000 0.475 150 A N -0.535 122.296 122.820 0.019 0.000 2.167 150 A HA 0.136 4.456 4.320 0.000 0.000 0.214 150 A C 0.619 178.214 177.584 0.018 0.000 1.151 150 A CA 0.279 52.334 52.037 0.030 0.000 0.735 150 A CB 0.323 19.344 19.000 0.036 0.000 0.802 150 A HN 0.085 nan 8.150 nan 0.000 0.467 151 V N 0.494 120.389 119.914 -0.031 0.000 2.325 151 V HA 0.208 4.328 4.120 0.000 0.000 0.280 151 V C -1.949 174.087 176.094 -0.096 0.000 1.016 151 V CA -1.074 61.198 62.300 -0.047 0.000 0.818 151 V CB 1.454 33.223 31.823 -0.091 0.000 1.019 151 V HN 0.139 nan 8.190 nan 0.000 0.434 152 P HA -0.102 nan 4.420 nan 0.000 0.215 152 P C 1.740 178.941 177.300 -0.164 0.000 1.157 152 P CA 1.327 64.375 63.100 -0.088 0.000 0.868 152 P CB 0.253 31.923 31.700 -0.051 0.000 0.788 153 S N -1.078 114.468 115.700 -0.256 0.000 2.440 153 S HA -0.052 4.418 4.470 0.000 0.000 0.238 153 S C 0.932 175.266 174.600 -0.443 0.000 1.010 153 S CA 0.678 58.578 58.200 -0.500 0.000 0.972 153 S CB -0.724 61.802 63.200 -1.124 0.000 0.774 153 S HN -0.046 nan 8.310 nan 0.000 0.501 154 V N 3.309 123.043 119.914 -0.300 0.000 2.334 154 V HA 0.176 4.296 4.120 0.000 0.000 0.267 154 V C -1.521 174.469 176.094 -0.174 0.000 1.040 154 V CA -1.641 60.519 62.300 -0.233 0.000 0.866 154 V CB 0.957 32.563 31.823 -0.360 0.000 1.019 154 V HN 0.113 nan 8.190 nan 0.000 0.468 155 P HA -0.187 nan 4.420 nan 0.000 0.217 155 P C 0.472 177.736 177.300 -0.059 0.000 1.158 155 P CA 1.190 64.245 63.100 -0.074 0.000 0.887 155 P CB 0.034 31.705 31.700 -0.047 0.000 0.792 156 K N 0.185 120.550 120.400 -0.059 0.000 2.414 156 K HA 0.059 4.379 4.320 0.000 0.000 0.272 156 K C 0.410 176.991 176.600 -0.032 0.000 0.993 156 K CA 0.351 56.620 56.287 -0.030 0.000 0.964 156 K CB 0.750 33.250 32.500 0.001 0.000 0.925 156 K HN 0.027 nan 8.250 nan 0.000 0.487 157 K N 1.019 121.424 120.400 0.009 0.000 2.424 157 K HA 0.033 4.353 4.320 0.000 0.000 0.198 157 K C 0.102 176.744 176.600 0.070 0.000 1.190 157 K CA -0.163 56.148 56.287 0.041 0.000 0.935 157 K CB 0.489 33.015 32.500 0.042 0.000 1.087 157 K HN 0.490 nan 8.250 nan 0.000 0.524 158 K N 3.408 123.840 120.400 0.053 0.000 2.402 158 K HA 0.037 4.357 4.320 0.000 0.000 0.279 158 K C -2.588 174.063 176.600 0.086 0.000 1.082 158 K CA -1.296 55.025 56.287 0.057 0.000 1.080 158 K CB 0.301 32.827 32.500 0.043 0.000 0.899 158 K HN -0.183 nan 8.250 nan 0.000 0.469 159 P HA 0.058 nan 4.420 nan 0.000 0.272 159 P C -1.179 176.202 177.300 0.136 0.000 1.223 159 P CA -0.145 63.042 63.100 0.146 0.000 0.784 159 P CB 0.612 32.388 31.700 0.126 0.000 0.923 160 D N 1.021 121.526 120.400 0.174 0.000 2.233 160 D HA 0.248 4.888 4.640 0.000 0.000 0.240 160 D C -0.433 175.947 176.300 0.134 0.000 1.074 160 D CA -0.094 53.980 54.000 0.123 0.000 0.838 160 D CB 1.280 42.132 40.800 0.087 0.000 1.124 160 D HN -0.009 nan 8.370 nan 0.000 0.475 161 V N 4.143 124.127 119.914 0.118 0.000 2.435 161 V HA 0.544 4.664 4.120 0.000 0.000 0.290 161 V C 0.387 176.546 176.094 0.107 0.000 1.030 161 V CA -0.580 61.804 62.300 0.141 0.000 0.881 161 V CB 1.401 33.309 31.823 0.142 0.000 0.983 161 V HN 0.501 nan 8.190 nan 0.000 0.445 162 M N 2.378 122.047 119.600 0.115 0.000 2.421 162 M HA 0.635 5.115 4.480 0.000 0.000 0.287 162 M C -1.102 175.286 176.300 0.147 0.000 1.183 162 M CA -0.590 54.784 55.300 0.123 0.000 0.916 162 M CB 2.158 34.826 32.600 0.113 0.000 1.701 162 M HN 0.668 nan 8.290 nan 0.000 0.470 163 E N 1.679 121.984 120.200 0.176 0.000 2.259 163 E HA 0.520 4.870 4.350 0.000 0.000 0.281 163 E C -1.147 175.585 176.600 0.220 0.000 1.027 163 E CA 0.001 56.497 56.400 0.161 0.000 0.838 163 E CB 1.187 30.995 29.700 0.181 0.000 1.066 163 E HN 0.741 nan 8.360 nan 0.000 0.401 164 T N 4.118 118.705 114.554 0.055 0.000 2.841 164 T HA 0.307 4.657 4.350 0.000 0.000 0.283 164 T C -0.264 174.139 174.700 -0.496 0.000 1.000 164 T CA -0.684 61.343 62.100 -0.123 0.000 0.977 164 T CB 1.361 70.264 68.868 0.060 0.000 0.979 164 T HN 0.466 nan 8.240 nan 0.000 0.446 165 R N 1.584 121.346 120.500 -1.231 0.000 2.615 165 R HA 0.538 4.878 4.340 0.000 0.000 0.270 165 R C -1.154 174.810 176.300 -0.561 0.000 1.081 165 R CA -0.307 55.190 56.100 -1.006 0.000 1.154 165 R CB 0.382 29.700 30.300 -1.637 0.000 1.063 165 R HN 0.410 nan 8.270 nan 0.000 0.519 166 V N 3.080 122.778 119.914 -0.361 0.000 2.349 166 V HA 0.432 4.552 4.120 0.000 0.000 0.284 166 V C 0.221 176.219 176.094 -0.159 0.000 1.014 166 V CA -0.621 61.552 62.300 -0.211 0.000 0.826 166 V CB 1.428 33.160 31.823 -0.152 0.000 1.009 166 V HN 0.942 nan 8.190 nan 0.000 0.431 167 G N 2.543 111.266 108.800 -0.128 0.000 2.379 167 G HA2 0.772 4.732 3.960 0.000 0.000 0.327 167 G HA3 0.772 4.732 3.960 0.000 0.000 0.327 167 G C -0.086 174.775 174.900 -0.066 0.000 1.145 167 G CA 0.005 45.050 45.100 -0.091 0.000 0.905 167 G HN 1.056 nan 8.290 nan 0.000 0.466 168 G N -0.074 108.690 108.800 -0.060 0.000 2.682 168 G HA2 0.616 4.576 3.960 0.000 0.000 0.303 168 G HA3 0.616 4.576 3.960 0.000 0.000 0.303 168 G C 0.747 175.612 174.900 -0.057 0.000 1.341 168 G CA 0.396 45.457 45.100 -0.065 0.000 0.784 168 G HN 0.953 nan 8.290 nan 0.000 0.497 169 G N 0.258 109.020 108.800 -0.062 0.000 2.942 169 G HA2 0.237 4.197 3.960 0.000 0.000 0.199 169 G HA3 0.237 4.197 3.960 0.000 0.000 0.199 169 G C 1.239 176.119 174.900 -0.033 0.000 1.440 169 G CA 1.998 47.070 45.100 -0.047 0.000 0.815 169 G HN 1.719 nan 8.290 nan 0.000 0.675 170 S N -0.601 115.084 115.700 -0.026 0.000 2.672 170 S HA 0.352 4.822 4.470 0.000 0.000 0.276 170 S C 1.535 176.116 174.600 -0.032 0.000 1.207 170 S CA 0.060 58.252 58.200 -0.012 0.000 1.002 170 S CB 1.697 64.904 63.200 0.012 0.000 0.998 170 S HN 1.004 nan 8.310 nan 0.000 0.542 171 V N -0.237 119.649 119.914 -0.047 0.000 2.358 171 V HA -0.093 4.027 4.120 0.000 0.000 0.246 171 V C 2.280 178.275 176.094 -0.165 0.000 1.047 171 V CA 1.951 64.165 62.300 -0.144 0.000 1.035 171 V CB -1.919 29.751 31.823 -0.254 0.000 0.658 171 V HN 0.825 nan 8.190 nan 0.000 0.452 172 S N 0.413 116.077 115.700 -0.060 0.000 2.348 172 S HA -0.220 4.250 4.470 0.000 0.000 0.221 172 S C 1.844 176.446 174.600 0.003 0.000 1.033 172 S CA 1.859 60.073 58.200 0.024 0.000 1.010 172 S CB -0.624 62.666 63.200 0.150 0.000 0.891 172 S HN 0.700 nan 8.310 nan 0.000 0.442 173 D N 1.241 121.642 120.400 0.002 0.000 2.092 173 D HA -0.144 4.496 4.640 0.000 0.000 0.193 173 D C 2.246 178.548 176.300 0.004 0.000 0.994 173 D CA 1.270 55.268 54.000 -0.003 0.000 0.828 173 D CB -0.175 40.614 40.800 -0.019 0.000 0.963 173 D HN 0.502 nan 8.370 nan 0.000 0.450 174 R N 1.088 121.581 120.500 -0.011 0.000 2.189 174 R HA -0.003 4.337 4.340 0.000 0.000 0.218 174 R C 2.524 178.835 176.300 0.018 0.000 1.074 174 R CA 0.482 56.598 56.100 0.026 0.000 0.991 174 R CB -0.731 29.564 30.300 -0.008 0.000 0.883 174 R HN 0.194 nan 8.270 nan 0.000 0.457 175 L N 1.381 122.585 121.223 -0.032 0.000 1.994 175 L HA -0.194 4.146 4.340 0.000 0.000 0.208 175 L C 1.543 178.401 176.870 -0.020 0.000 1.071 175 L CA 1.914 56.724 54.840 -0.049 0.000 0.745 175 L CB -0.392 41.622 42.059 -0.076 0.000 0.892 175 L HN 0.208 nan 8.230 nan 0.000 0.431 176 D N -0.956 119.447 120.400 0.005 0.000 2.106 176 D HA -0.295 4.345 4.640 0.000 0.000 0.191 176 D C 1.986 178.306 176.300 0.034 0.000 0.997 176 D CA 1.872 55.882 54.000 0.017 0.000 0.834 176 D CB -0.398 40.418 40.800 0.027 0.000 0.956 176 D HN 0.524 nan 8.370 nan 0.000 0.448 177 H N 1.080 120.119 119.070 -0.053 0.000 2.357 177 H HA -0.130 4.426 4.556 0.000 0.000 0.296 177 H C 1.811 177.095 175.328 -0.073 0.000 1.108 177 H CA 2.209 58.220 56.048 -0.061 0.000 1.273 177 H CB -0.357 29.363 29.762 -0.070 0.000 1.367 177 H HN 0.098 nan 8.280 nan 0.000 0.498 178 A N 0.622 123.342 122.820 -0.166 0.000 1.845 178 A HA -0.114 4.206 4.320 0.000 0.000 0.215 178 A C 2.731 180.199 177.584 -0.194 0.000 1.195 178 A CA 1.627 53.519 52.037 -0.242 0.000 0.616 178 A CB -1.087 17.825 19.000 -0.148 0.000 0.832 178 A HN 0.461 nan 8.150 nan 0.000 0.443 179 L N -0.281 120.875 121.223 -0.112 0.000 2.043 179 L HA -0.270 4.070 4.340 0.000 0.000 0.212 179 L C 2.286 179.107 176.870 -0.083 0.000 1.075 179 L CA 1.719 56.512 54.840 -0.079 0.000 0.752 179 L CB -0.866 41.169 42.059 -0.039 0.000 0.891 179 L HN 0.407 nan 8.230 nan 0.000 0.432 180 D N 0.294 120.645 120.400 -0.082 0.000 2.092 180 D HA -0.186 4.454 4.640 0.000 0.000 0.193 180 D C 2.269 178.509 176.300 -0.100 0.000 0.994 180 D CA 1.511 55.472 54.000 -0.065 0.000 0.828 180 D CB -0.182 40.603 40.800 -0.024 0.000 0.963 180 D HN 0.344 nan 8.370 nan 0.000 0.450 181 I N 0.939 121.396 120.570 -0.188 0.000 2.091 181 I HA -0.281 3.889 4.170 0.000 0.000 0.239 181 I C 2.617 178.651 176.117 -0.137 0.000 1.061 181 I CA 0.889 62.072 61.300 -0.195 0.000 1.317 181 I CB -0.602 37.200 38.000 -0.331 0.000 1.031 181 I HN -0.107 nan 8.210 nan 0.000 0.401 182 V N 0.877 120.701 119.914 -0.149 0.000 2.219 182 V HA -0.297 3.823 4.120 0.000 0.000 0.248 182 V C 2.564 178.619 176.094 -0.065 0.000 1.053 182 V CA 2.057 64.290 62.300 -0.111 0.000 1.009 182 V CB -0.812 30.939 31.823 -0.120 0.000 0.636 182 V HN 0.420 nan 8.190 nan 0.000 0.445 183 E N 0.319 120.488 120.200 -0.052 0.000 2.113 183 E HA -0.284 4.066 4.350 0.000 0.000 0.210 183 E C 1.861 178.443 176.600 -0.030 0.000 1.040 183 E CA 1.946 58.328 56.400 -0.030 0.000 0.847 183 E CB -0.847 28.839 29.700 -0.024 0.000 0.755 183 E HN 0.681 nan 8.360 nan 0.000 0.459 184 D N -0.733 119.649 120.400 -0.031 0.000 2.212 184 D HA -0.168 4.472 4.640 0.000 0.000 0.197 184 D C 1.631 177.920 176.300 -0.018 0.000 1.004 184 D CA 2.200 56.189 54.000 -0.019 0.000 0.864 184 D CB -0.240 40.552 40.800 -0.014 0.000 1.027 184 D HN 0.451 nan 8.370 nan 0.000 0.455 185 G N -2.913 105.880 108.800 -0.011 0.000 4.211 185 G HA2 0.314 4.274 3.960 0.000 0.000 0.192 185 G HA3 0.314 4.274 3.960 0.000 0.000 0.192 185 G C 0.969 175.886 174.900 0.028 0.000 0.951 185 G CA 0.680 45.782 45.100 0.002 0.000 0.804 185 G HN 0.592 nan 8.290 nan 0.000 0.489 186 G N 0.453 109.257 108.800 0.006 0.000 2.189 186 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 186 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 186 G C 0.268 175.247 174.900 0.131 0.000 0.975 186 G CA 0.940 46.045 45.100 0.009 0.000 0.644 186 G HN 0.952 nan 8.290 nan 0.000 0.537 187 E N 1.779 122.056 120.200 0.128 0.000 2.415 187 E HA 0.338 4.688 4.350 0.000 0.000 0.260 187 E C 0.610 177.352 176.600 0.237 0.000 1.016 187 E CA -0.184 56.317 56.400 0.169 0.000 0.924 187 E CB 0.120 29.873 29.700 0.089 0.000 0.961 187 E HN 0.675 nan 8.360 nan 0.000 0.459 188 H N 1.562 120.668 119.070 0.060 0.000 2.985 188 H HA 0.790 5.346 4.556 0.000 0.000 0.360 188 H C -1.550 173.844 175.328 0.110 0.000 1.221 188 H CA -1.051 55.035 56.048 0.063 0.000 1.121 188 H CB 1.118 30.920 29.762 0.066 0.000 1.854 188 H HN 0.440 nan 8.280 nan 0.000 0.551 189 A N 1.172 123.951 122.820 -0.068 0.000 2.485 189 A HA 0.445 4.765 4.320 0.000 0.000 0.292 189 A C 1.128 178.280 177.584 -0.720 0.000 1.147 189 A CA -0.506 51.343 52.037 -0.313 0.000 0.750 189 A CB 1.772 20.679 19.000 -0.155 0.000 1.331 189 A HN 0.779 nan 8.150 nan 0.000 0.419 190 M N 0.971 119.954 119.600 -1.029 0.000 2.143 190 M HA -0.208 4.272 4.480 0.000 0.000 0.258 190 M C 1.383 177.454 176.300 -0.382 0.000 1.071 190 M CA 2.275 57.048 55.300 -0.878 0.000 1.088 190 M CB -0.466 31.817 32.600 -0.530 0.000 1.360 190 M HN 0.795 nan 8.290 nan 0.000 0.404 191 N N 0.589 119.118 118.700 -0.285 0.000 2.104 191 N HA -0.171 4.569 4.740 0.000 0.000 0.190 191 N C 1.109 176.525 175.510 -0.157 0.000 1.024 191 N CA 1.821 54.765 53.050 -0.177 0.000 0.853 191 N CB -0.805 37.598 38.487 -0.140 0.000 1.008 191 N HN 0.493 nan 8.380 nan 0.000 0.424 192 D N 0.290 120.592 120.400 -0.164 0.000 2.351 192 D HA -0.027 4.613 4.640 0.000 0.000 0.216 192 D C 1.750 177.962 176.300 -0.147 0.000 0.968 192 D CA 0.585 54.517 54.000 -0.113 0.000 0.899 192 D CB 0.233 41.005 40.800 -0.047 0.000 0.907 192 D HN 0.440 nan 8.370 nan 0.000 0.514 193 I N -1.838 118.598 120.570 -0.223 0.000 3.873 193 I HA 0.056 4.226 4.170 0.000 0.000 0.284 193 I C 0.119 175.877 176.117 -0.597 0.000 1.186 193 I CA 0.054 61.120 61.300 -0.390 0.000 1.362 193 I CB 0.446 38.218 38.000 -0.380 0.000 1.432 193 I HN -0.253 nan 8.210 nan 0.000 0.454 194 F N 1.232 121.079 119.950 -0.171 0.000 2.470 194 F HA 0.589 5.116 4.527 0.000 0.000 0.329 194 F C 0.282 175.990 175.800 -0.153 0.000 1.072 194 F CA -0.757 57.153 58.000 -0.150 0.000 0.989 194 F CB 1.155 40.043 39.000 -0.187 0.000 1.193 194 F HN -0.151 nan 8.300 nan 0.000 0.481 195 R N 1.432 121.966 120.500 0.056 0.000 2.621 195 R HA 0.802 5.142 4.340 0.000 0.000 0.292 195 R C -1.258 175.034 176.300 -0.013 0.000 0.969 195 R CA -0.727 55.366 56.100 -0.013 0.000 0.887 195 R CB 1.524 31.803 30.300 -0.035 0.000 1.180 195 R HN 0.803 nan 8.270 nan 0.000 0.450 196 A N 2.274 125.067 122.820 -0.046 0.000 2.548 196 A HA 0.417 4.737 4.320 0.000 0.000 0.247 196 A C 1.236 178.777 177.584 -0.071 0.000 1.067 196 A CA 1.008 53.008 52.037 -0.062 0.000 0.757 196 A CB -0.626 18.337 19.000 -0.061 0.000 0.996 196 A HN 1.502 nan 8.150 nan 0.000 0.504 197 G N 1.855 110.588 108.800 -0.111 0.000 2.253 197 G HA2 -0.155 3.805 3.960 0.000 0.000 0.209 197 G HA3 -0.155 3.805 3.960 0.000 0.000 0.209 197 G C 0.051 174.797 174.900 -0.256 0.000 0.997 197 G CA 0.190 45.194 45.100 -0.160 0.000 0.640 197 G HN 0.808 nan 8.290 nan 0.000 0.496 198 E N -0.268 119.838 120.200 -0.157 0.000 2.349 198 E HA 0.530 4.880 4.350 0.000 0.000 0.262 198 E C -0.735 175.754 176.600 -0.186 0.000 1.088 198 E CA -0.573 55.763 56.400 -0.105 0.000 0.899 198 E CB 0.765 30.509 29.700 0.073 0.000 1.044 198 E HN 0.357 nan 8.360 nan 0.000 0.420 199 Y N 0.307 120.670 120.300 0.106 0.000 2.320 199 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 199 Y C 0.277 176.267 175.900 0.150 0.000 1.055 199 Y CA -0.581 57.580 58.100 0.101 0.000 1.143 199 Y CB 1.541 40.046 38.460 0.074 0.000 1.193 199 Y HN 0.471 nan 8.280 nan 0.000 0.477 200 A N 2.258 125.247 122.820 0.281 0.000 2.423 200 A HA 0.630 4.950 4.320 0.000 0.000 0.304 200 A C -1.464 176.242 177.584 0.203 0.000 1.104 200 A CA -0.942 51.249 52.037 0.257 0.000 0.757 200 A CB 1.128 20.206 19.000 0.131 0.000 1.313 200 A HN 0.624 nan 8.150 nan 0.000 0.423 201 D N 1.085 121.590 120.400 0.175 0.000 2.280 201 D HA 0.460 5.100 4.640 0.000 0.000 0.236 201 D C -0.791 175.608 176.300 0.164 0.000 1.082 201 D CA 0.120 54.204 54.000 0.140 0.000 0.834 201 D CB 1.717 42.578 40.800 0.102 0.000 1.100 201 D HN 0.143 nan 8.370 nan 0.000 0.486 202 V N 2.087 122.042 119.914 0.069 0.000 2.347 202 V HA 0.613 4.733 4.120 0.000 0.000 0.280 202 V C 0.494 176.538 176.094 -0.082 0.000 1.021 202 V CA -0.744 61.507 62.300 -0.083 0.000 0.847 202 V CB 1.121 32.814 31.823 -0.217 0.000 0.990 202 V HN 0.638 nan 8.190 nan 0.000 0.444 203 A N 3.747 126.478 122.820 -0.149 0.000 2.269 203 A HA 1.037 5.357 4.320 0.000 0.000 0.319 203 A C 0.360 177.756 177.584 -0.313 0.000 1.110 203 A CA 0.003 51.867 52.037 -0.288 0.000 0.847 203 A CB 1.557 20.166 19.000 -0.652 0.000 1.161 203 A HN 1.502 nan 8.150 nan 0.000 0.497 204 G N -1.553 107.082 108.800 -0.275 0.000 2.384 204 G HA2 0.490 4.450 3.960 0.000 0.000 0.300 204 G HA3 0.490 4.450 3.960 0.000 0.000 0.300 204 G C -1.592 173.177 174.900 -0.219 0.000 1.582 204 G CA -0.489 44.461 45.100 -0.251 0.000 0.875 204 G HN 1.073 nan 8.290 nan 0.000 0.628 205 V N 2.448 122.217 119.914 -0.242 0.000 2.389 205 V HA 0.426 4.546 4.120 0.000 0.000 0.264 205 V C 1.449 177.405 176.094 -0.229 0.000 1.049 205 V CA 0.192 62.315 62.300 -0.296 0.000 0.932 205 V CB 0.365 31.898 31.823 -0.482 0.000 1.011 205 V HN 1.182 nan 8.190 nan 0.000 0.475 206 T N 3.322 117.774 114.554 -0.171 0.000 2.716 206 T HA 0.065 4.415 4.350 0.000 0.000 0.335 206 T C 0.183 174.835 174.700 -0.080 0.000 1.081 206 T CA -0.344 61.688 62.100 -0.114 0.000 1.073 206 T CB 0.193 69.010 68.868 -0.084 0.000 0.993 206 T HN 0.607 nan 8.240 nan 0.000 0.547 207 K N 1.002 121.374 120.400 -0.048 0.000 2.412 207 K HA 0.404 4.724 4.320 0.000 0.000 0.281 207 K C 0.898 177.492 176.600 -0.010 0.000 1.027 207 K CA -0.194 56.087 56.287 -0.010 0.000 0.989 207 K CB 0.367 32.856 32.500 -0.019 0.000 0.935 207 K HN 0.794 nan 8.250 nan 0.000 0.475 208 G N 1.857 110.680 108.800 0.038 0.000 2.444 208 G HA2 0.122 4.082 3.960 0.000 0.000 0.268 208 G HA3 0.122 4.082 3.960 0.000 0.000 0.268 208 G C -0.097 174.776 174.900 -0.045 0.000 1.203 208 G CA -0.499 44.598 45.100 -0.004 0.000 0.835 208 G HN 0.648 nan 8.290 nan 0.000 0.543 209 K N 1.229 121.590 120.400 -0.064 0.000 2.533 209 K HA 0.335 4.655 4.320 0.000 0.000 0.202 209 K C 1.200 177.769 176.600 -0.050 0.000 1.096 209 K CA 0.064 56.320 56.287 -0.052 0.000 1.056 209 K CB 1.102 33.574 32.500 -0.046 0.000 0.890 209 K HN 0.980 nan 8.250 nan 0.000 0.552 210 G N 2.097 110.858 108.800 -0.065 0.000 2.552 210 G HA2 -0.359 3.601 3.960 0.000 0.000 0.265 210 G HA3 -0.359 3.601 3.960 0.000 0.000 0.265 210 G C 0.025 174.908 174.900 -0.029 0.000 1.234 210 G CA 0.132 45.199 45.100 -0.055 0.000 0.944 210 G HN 0.297 nan 8.290 nan 0.000 0.568 211 T N -1.043 113.501 114.554 -0.016 0.000 2.856 211 T HA 0.678 5.028 4.350 0.000 0.000 0.292 211 T C -0.200 174.503 174.700 0.005 0.000 0.980 211 T CA -0.015 62.088 62.100 0.004 0.000 1.091 211 T CB 1.911 70.785 68.868 0.011 0.000 0.936 211 T HN 0.778 nan 8.240 nan 0.000 0.503 212 Q N 1.052 120.861 119.800 0.016 0.000 2.495 212 Q HA 0.579 4.919 4.340 0.000 0.000 0.287 212 Q C 0.226 176.252 176.000 0.044 0.000 1.078 212 Q CA -0.817 54.995 55.803 0.015 0.000 0.793 212 Q CB 2.183 30.916 28.738 -0.007 0.000 1.459 212 Q HN 0.993 nan 8.270 nan 0.000 0.422 213 G N 0.595 109.424 108.800 0.049 0.000 2.616 213 G HA2 0.325 4.285 3.960 0.000 0.000 0.268 213 G HA3 0.325 4.285 3.960 0.000 0.000 0.268 213 G C -1.848 173.126 174.900 0.123 0.000 1.213 213 G CA -0.954 44.194 45.100 0.080 0.000 0.926 213 G HN 0.300 nan 8.290 nan 0.000 0.523 214 P HA -0.115 nan 4.420 nan 0.000 0.215 214 P C 2.177 179.609 177.300 0.220 0.000 1.157 214 P CA 0.710 63.974 63.100 0.273 0.000 0.868 214 P CB 0.077 31.887 31.700 0.183 0.000 0.788 215 V N 0.497 120.491 119.914 0.133 0.000 2.231 215 V HA -0.299 3.821 4.120 0.000 0.000 0.248 215 V C 2.506 178.644 176.094 0.072 0.000 1.054 215 V CA 2.182 64.540 62.300 0.097 0.000 1.015 215 V CB -1.015 30.851 31.823 0.071 0.000 0.638 215 V HN 0.163 nan 8.190 nan 0.000 0.444 216 K N -0.233 120.195 120.400 0.046 0.000 2.031 216 K HA -0.154 4.167 4.320 0.000 0.000 0.205 216 K C 2.452 179.029 176.600 -0.038 0.000 1.049 216 K CA 1.282 57.572 56.287 0.005 0.000 0.939 216 K CB -0.148 32.349 32.500 -0.005 0.000 0.717 216 K HN 0.244 nan 8.250 nan 0.000 0.438 217 R N -0.873 119.596 120.500 -0.053 0.000 2.092 217 R HA -0.134 4.206 4.340 0.000 0.000 0.231 217 R C 0.951 176.969 176.300 -0.470 0.000 1.119 217 R CA 1.908 57.856 56.100 -0.254 0.000 0.970 217 R CB -0.016 30.140 30.300 -0.240 0.000 0.864 217 R HN 0.332 nan 8.270 nan 0.000 0.440 218 W N -1.707 119.595 121.300 0.004 0.000 2.871 218 W HA 0.352 5.012 4.660 0.000 0.000 0.340 218 W C 0.779 177.297 176.519 -0.001 0.000 1.058 218 W CA 0.252 57.597 57.345 -0.001 0.000 1.633 218 W CB 0.869 30.332 29.460 0.006 0.000 1.067 218 W HN 0.261 nan 8.180 nan 0.000 0.554 219 G N 1.691 110.598 108.800 0.178 0.000 2.160 219 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 219 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 219 G C 0.127 175.095 174.900 0.114 0.000 1.022 219 G CA 0.033 45.200 45.100 0.112 0.000 0.741 219 G HN 0.391 nan 8.290 nan 0.000 0.508 220 V N -2.689 117.305 119.914 0.133 0.000 3.185 220 V HA 0.620 4.740 4.120 0.000 0.000 0.305 220 V C 0.890 177.026 176.094 0.069 0.000 1.090 220 V CA -0.570 61.785 62.300 0.091 0.000 1.107 220 V CB 0.875 32.751 31.823 0.088 0.000 1.061 220 V HN 0.485 nan 8.190 nan 0.000 0.480 221 Q N 1.050 120.880 119.800 0.051 0.000 2.584 221 Q HA 0.343 4.683 4.340 0.000 0.000 0.218 221 Q C -0.401 175.631 176.000 0.053 0.000 1.079 221 Q CA -0.323 55.508 55.803 0.047 0.000 1.008 221 Q CB 0.572 29.333 28.738 0.037 0.000 1.267 221 Q HN 0.708 nan 8.270 nan 0.000 0.586 222 K N 0.841 121.274 120.400 0.054 0.000 2.139 222 K HA 0.356 4.676 4.320 0.000 0.000 0.243 222 K C -0.262 176.382 176.600 0.073 0.000 0.983 222 K CA -0.957 55.368 56.287 0.064 0.000 0.890 222 K CB 0.911 33.447 32.500 0.059 0.000 1.090 222 K HN 0.314 nan 8.250 nan 0.000 0.445 223 R N 1.716 122.273 120.500 0.095 0.000 2.698 223 R HA 0.067 4.407 4.340 0.000 0.000 0.266 223 R C 0.158 176.531 176.300 0.123 0.000 1.026 223 R CA 0.294 56.465 56.100 0.119 0.000 1.102 223 R CB 0.140 30.545 30.300 0.174 0.000 0.978 223 R HN 0.374 nan 8.270 nan 0.000 0.436 224 K N 0.457 120.950 120.400 0.155 0.000 2.238 224 K HA 0.423 4.743 4.320 0.000 0.000 0.239 224 K C 0.816 177.490 176.600 0.124 0.000 0.987 224 K CA -0.087 56.276 56.287 0.127 0.000 0.857 224 K CB 1.364 33.931 32.500 0.112 0.000 1.154 224 K HN 0.713 nan 8.250 nan 0.000 0.439 225 G N 1.848 110.678 108.800 0.051 0.000 2.632 225 G HA2 -0.429 3.531 3.960 0.000 0.000 0.322 225 G HA3 -0.429 3.531 3.960 0.000 0.000 0.322 225 G C 1.060 175.922 174.900 -0.063 0.000 1.326 225 G CA 1.174 46.264 45.100 -0.016 0.000 0.986 225 G HN 0.691 nan 8.290 nan 0.000 0.541 226 K N -0.546 119.744 120.400 -0.183 0.000 2.113 226 K HA -0.208 4.112 4.320 0.000 0.000 0.208 226 K C 2.313 178.824 176.600 -0.148 0.000 1.047 226 K CA 2.016 58.189 56.287 -0.190 0.000 0.928 226 K CB -0.295 32.047 32.500 -0.265 0.000 0.716 226 K HN 0.652 nan 8.250 nan 0.000 0.446 227 H N -0.455 118.642 119.070 0.045 0.000 2.457 227 H HA -0.105 4.451 4.556 0.000 0.000 0.297 227 H C 1.814 177.206 175.328 0.107 0.000 1.092 227 H CA 1.328 57.414 56.048 0.063 0.000 1.309 227 H CB -0.203 29.579 29.762 0.035 0.000 1.382 227 H HN 0.364 nan 8.280 nan 0.000 0.535 228 A N 0.841 123.759 122.820 0.164 0.000 2.168 228 A HA -0.050 4.270 4.320 0.000 0.000 0.215 228 A C 2.247 179.896 177.584 0.107 0.000 1.152 228 A CA 0.575 52.693 52.037 0.134 0.000 0.716 228 A CB -0.101 18.952 19.000 0.090 0.000 0.794 228 A HN 0.270 nan 8.150 nan 0.000 0.465 229 R N -1.069 119.487 120.500 0.093 0.000 2.397 229 R HA 0.086 4.426 4.340 0.000 0.000 0.241 229 R C 1.235 177.595 176.300 0.100 0.000 0.914 229 R CA 0.007 56.149 56.100 0.070 0.000 1.071 229 R CB 0.190 30.512 30.300 0.037 0.000 1.116 229 R HN 0.381 nan 8.270 nan 0.000 0.524 230 Q N -0.548 119.364 119.800 0.187 0.000 2.311 230 Q HA 0.074 4.414 4.340 0.000 0.000 0.203 230 Q C 1.289 177.454 176.000 0.276 0.000 0.954 230 Q CA 1.411 57.380 55.803 0.278 0.000 0.885 230 Q CB 0.668 29.632 28.738 0.376 0.000 0.963 230 Q HN 0.520 nan 8.270 nan 0.000 0.471 231 G N -2.116 106.772 108.800 0.146 0.000 2.902 231 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 231 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 231 G C -0.665 173.887 174.900 -0.581 0.000 0.976 231 G CA -0.710 44.157 45.100 -0.388 0.000 0.794 231 G HN 0.088 nan 8.290 nan 0.000 0.557 232 W N 0.586 121.903 121.300 0.028 0.000 2.538 232 W HA 0.657 5.317 4.660 0.000 0.000 0.322 232 W C 0.488 177.027 176.519 0.033 0.000 1.028 232 W CA -0.708 56.653 57.345 0.026 0.000 1.228 232 W CB 1.371 30.845 29.460 0.024 0.000 1.356 232 W HN 0.041 nan 8.180 nan 0.000 0.452 233 R N 0.797 121.400 120.500 0.172 0.000 2.320 233 R HA 0.161 4.501 4.340 0.000 0.000 0.193 233 R C 0.804 177.170 176.300 0.109 0.000 0.885 233 R CA 0.266 56.439 56.100 0.121 0.000 1.085 233 R CB 0.705 31.041 30.300 0.061 0.000 1.253 233 R HN 0.241 nan 8.270 nan 0.000 0.636 234 R N 1.178 121.738 120.500 0.100 0.000 2.772 234 R HA 0.322 4.662 4.340 0.000 0.000 0.358 234 R C -0.844 175.518 176.300 0.103 0.000 1.143 234 R CA -0.188 55.965 56.100 0.089 0.000 1.153 234 R CB 1.064 31.402 30.300 0.063 0.000 1.329 234 R HN -0.123 nan 8.270 nan 0.000 0.615 235 R N 0.962 121.545 120.500 0.138 0.000 2.686 235 R HA 0.438 4.778 4.340 0.000 0.000 0.283 235 R C 0.328 176.691 176.300 0.105 0.000 0.978 235 R CA -0.879 55.306 56.100 0.141 0.000 0.897 235 R CB 1.966 32.403 30.300 0.229 0.000 1.192 235 R HN 0.139 nan 8.270 nan 0.000 0.457 236 I N -1.005 119.602 120.570 0.062 0.000 3.194 236 I HA 0.199 4.369 4.170 0.000 0.000 0.283 236 I C 1.302 177.406 176.117 -0.022 0.000 1.199 236 I CA 0.006 61.315 61.300 0.015 0.000 1.328 236 I CB 0.494 38.489 38.000 -0.007 0.000 1.404 236 I HN 0.722 nan 8.210 nan 0.000 0.618 237 G N 2.421 111.187 108.800 -0.058 0.000 2.421 237 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 237 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 237 G C 0.478 175.317 174.900 -0.103 0.000 1.171 237 G CA 0.943 45.980 45.100 -0.105 0.000 0.775 237 G HN 0.990 nan 8.290 nan 0.000 0.543 238 N N -1.653 117.003 118.700 -0.073 0.000 2.961 238 N HA 0.143 4.883 4.740 0.000 0.000 0.245 238 N C -0.071 175.406 175.510 -0.054 0.000 1.404 238 N CA -0.703 52.307 53.050 -0.068 0.000 0.880 238 N CB 0.833 39.276 38.487 -0.073 0.000 1.461 238 N HN -0.038 nan 8.380 nan 0.000 0.510 239 L N -0.125 121.068 121.223 -0.050 0.000 2.591 239 L HA 0.375 4.715 4.340 0.000 0.000 0.228 239 L C 1.105 177.948 176.870 -0.046 0.000 1.133 239 L CA 0.582 55.394 54.840 -0.047 0.000 0.880 239 L CB -0.800 41.236 42.059 -0.038 0.000 1.033 239 L HN 0.949 nan 8.230 nan 0.000 0.450 240 G N -0.335 108.440 108.800 -0.041 0.000 2.369 240 G HA2 0.064 4.024 3.960 0.000 0.000 0.307 240 G HA3 0.064 4.024 3.960 0.000 0.000 0.307 240 G C -3.044 171.853 174.900 -0.005 0.000 1.327 240 G CA -0.921 44.164 45.100 -0.026 0.000 0.963 240 G HN -0.175 nan 8.290 nan 0.000 0.590 241 P HA 0.205 nan 4.420 nan 0.000 0.279 241 P C 0.438 177.821 177.300 0.137 0.000 1.282 241 P CA -0.500 62.644 63.100 0.073 0.000 0.788 241 P CB 0.956 32.697 31.700 0.069 0.000 1.139 242 W N 0.710 121.994 121.300 -0.026 0.000 2.353 242 W HA -0.027 4.633 4.660 0.000 0.000 0.319 242 W C 0.020 176.528 176.519 -0.019 0.000 1.207 242 W CA 1.365 58.697 57.345 -0.022 0.000 1.291 242 W CB -0.623 28.824 29.460 -0.020 0.000 1.159 242 W HN 0.273 nan 8.180 nan 0.000 0.478 243 N N 0.989 119.870 118.700 0.301 0.000 2.321 243 N HA 0.200 4.940 4.740 0.000 0.000 0.299 243 N C -2.484 173.074 175.510 0.080 0.000 1.048 243 N CA -1.115 52.029 53.050 0.156 0.000 0.836 243 N CB 1.919 40.443 38.487 0.062 0.000 1.269 243 N HN -0.154 nan 8.380 nan 0.000 0.486 244 P HA 0.077 nan 4.420 nan 0.000 0.271 244 P C -0.330 177.015 177.300 0.075 0.000 1.226 244 P CA -0.209 62.926 63.100 0.058 0.000 0.765 244 P CB 0.378 32.096 31.700 0.030 0.000 0.835 245 S N 4.535 120.292 115.700 0.096 0.000 4.117 245 S HA 0.200 4.670 4.470 0.000 0.000 0.191 245 S C 0.597 175.218 174.600 0.035 0.000 1.308 245 S CA -0.627 57.622 58.200 0.083 0.000 0.906 245 S CB -0.953 62.317 63.200 0.116 0.000 1.565 245 S HN 0.649 nan 8.310 nan 0.000 0.439 246 R N -1.631 118.881 120.500 0.020 0.000 2.712 246 R HA 0.587 4.927 4.340 0.000 0.000 0.272 246 R C -2.049 174.249 176.300 -0.004 0.000 1.032 246 R CA -1.124 54.979 56.100 0.005 0.000 0.874 246 R CB 0.755 31.061 30.300 0.009 0.000 1.256 246 R HN 0.053 nan 8.270 nan 0.000 0.468 247 V N 2.082 121.989 119.914 -0.011 0.000 2.364 247 V HA 0.367 4.487 4.120 0.000 0.000 0.272 247 V C 0.507 176.587 176.094 -0.023 0.000 1.036 247 V CA -0.607 61.681 62.300 -0.021 0.000 0.880 247 V CB 1.182 32.991 31.823 -0.023 0.000 0.991 247 V HN 0.549 nan 8.190 nan 0.000 0.460 248 R N 2.514 122.995 120.500 -0.031 0.000 2.543 248 R HA 0.101 4.441 4.340 0.000 0.000 0.277 248 R C 1.483 177.751 176.300 -0.053 0.000 1.074 248 R CA 0.445 56.523 56.100 -0.037 0.000 1.076 248 R CB 0.814 31.090 30.300 -0.041 0.000 0.993 248 R HN 0.908 nan 8.270 nan 0.000 0.459 249 S N -0.004 115.669 115.700 -0.044 0.000 2.555 249 S HA -0.109 4.361 4.470 0.000 0.000 0.230 249 S C 1.502 176.040 174.600 -0.102 0.000 0.978 249 S CA 1.118 59.287 58.200 -0.051 0.000 0.934 249 S CB -0.141 63.049 63.200 -0.018 0.000 0.766 249 S HN 0.807 nan 8.310 nan 0.000 0.533 250 T N -0.406 114.080 114.554 -0.113 0.000 3.148 250 T HA 0.215 4.565 4.350 0.000 0.000 0.253 250 T C 0.526 175.074 174.700 -0.254 0.000 1.134 250 T CA 0.207 62.208 62.100 -0.165 0.000 1.051 250 T CB -0.492 68.311 68.868 -0.107 0.000 0.959 250 T HN 0.389 nan 8.240 nan 0.000 0.525 251 V N 3.346 123.122 119.914 -0.231 0.000 2.432 251 V HA 0.466 4.586 4.120 0.000 0.000 0.275 251 V C -2.479 173.375 176.094 -0.399 0.000 1.043 251 V CA -2.754 59.390 62.300 -0.259 0.000 0.925 251 V CB 1.018 32.749 31.823 -0.152 0.000 0.985 251 V HN 0.142 nan 8.190 nan 0.000 0.466 252 P HA 0.152 nan 4.420 nan 0.000 0.260 252 P C -0.779 176.329 177.300 -0.321 0.000 1.207 252 P CA 0.434 63.021 63.100 -0.855 0.000 0.780 252 P CB 0.393 31.733 31.700 -0.599 0.000 0.789 253 Q N 0.741 120.458 119.800 -0.139 0.000 2.587 253 Q HA 0.272 4.612 4.340 0.000 0.000 0.293 253 Q C -0.092 176.077 176.000 0.282 0.000 1.083 253 Q CA -1.031 54.824 55.803 0.086 0.000 0.792 253 Q CB 1.687 30.453 28.738 0.047 0.000 1.484 253 Q HN 0.469 nan 8.270 nan 0.000 0.446 254 Q N 0.244 120.158 119.800 0.189 0.000 2.474 254 Q HA 0.395 4.735 4.340 0.000 0.000 0.256 254 Q C -0.506 175.591 176.000 0.162 0.000 1.048 254 Q CA 0.912 56.816 55.803 0.167 0.000 0.922 254 Q CB 0.602 29.402 28.738 0.103 0.000 1.288 254 Q HN 0.800 nan 8.270 nan 0.000 0.484 255 G N 1.665 110.538 108.800 0.122 0.000 2.336 255 G HA2 -0.010 3.950 3.960 0.000 0.000 0.286 255 G HA3 -0.010 3.950 3.960 0.000 0.000 0.286 255 G C -1.582 173.362 174.900 0.072 0.000 1.269 255 G CA -0.763 44.400 45.100 0.104 0.000 0.873 255 G HN 0.519 nan 8.290 nan 0.000 0.494 256 Q N 1.086 120.937 119.800 0.083 0.000 2.297 256 Q HA 0.487 4.827 4.340 0.000 0.000 0.267 256 Q C 0.001 176.067 176.000 0.110 0.000 1.006 256 Q CA 0.475 56.322 55.803 0.074 0.000 0.896 256 Q CB 0.764 29.563 28.738 0.101 0.000 1.186 256 Q HN 0.915 nan 8.270 nan 0.000 0.392 257 T N 0.049 114.627 114.554 0.039 0.000 2.879 257 T HA 0.758 5.108 4.350 0.000 0.000 0.290 257 T C -0.023 174.630 174.700 -0.078 0.000 0.993 257 T CA 0.065 62.203 62.100 0.063 0.000 0.975 257 T CB 1.565 70.416 68.868 -0.028 0.000 0.981 257 T HN 0.796 nan 8.240 nan 0.000 0.439 258 G N 1.814 110.468 108.800 -0.243 0.000 2.619 258 G HA2 0.278 4.238 3.960 0.000 0.000 0.686 258 G HA3 0.278 4.238 3.960 0.000 0.000 0.686 258 G C -0.439 174.106 174.900 -0.592 0.000 1.256 258 G CA -0.105 44.787 45.100 -0.347 0.000 0.826 258 G HN 2.099 nan 8.290 nan 0.000 0.619 259 Y N -0.174 119.847 120.300 -0.464 0.000 3.380 259 Y HA -0.212 4.338 4.550 0.000 0.000 0.211 259 Y C 0.377 176.047 175.900 -0.383 0.000 1.394 259 Y CA 1.722 59.616 58.100 -0.343 0.000 1.479 259 Y CB -1.768 36.538 38.460 -0.257 0.000 1.483 259 Y HN 0.982 nan 8.280 nan 0.000 0.566 260 H N -0.331 118.661 119.070 -0.130 0.000 2.622 260 H HA 0.475 5.031 4.556 0.000 0.000 0.363 260 H C -0.135 175.093 175.328 -0.167 0.000 1.151 260 H CA -0.667 55.307 56.048 -0.123 0.000 1.184 260 H CB 1.281 31.000 29.762 -0.071 0.000 1.643 260 H HN 0.397 nan 8.280 nan 0.000 0.531 261 Q N 2.342 122.132 119.800 -0.017 0.000 2.340 261 Q HA 0.288 4.628 4.340 0.000 0.000 0.249 261 Q C -0.709 175.276 176.000 -0.025 0.000 0.957 261 Q CA -0.562 55.188 55.803 -0.088 0.000 0.882 261 Q CB 0.623 29.291 28.738 -0.117 0.000 1.235 261 Q HN 0.521 nan 8.270 nan 0.000 0.439 262 R N 2.437 122.899 120.500 -0.064 0.000 2.548 262 R HA 0.311 4.651 4.340 0.000 0.000 0.280 262 R C -1.448 174.821 176.300 -0.052 0.000 1.061 262 R CA -0.605 55.489 56.100 -0.011 0.000 0.915 262 R CB 2.254 32.543 30.300 -0.018 0.000 1.210 262 R HN 0.646 nan 8.270 nan 0.000 0.442 263 T N 2.087 116.638 114.554 -0.006 0.000 2.929 263 T HA 0.168 4.518 4.350 0.000 0.000 0.331 263 T C -0.059 174.666 174.700 0.040 0.000 1.120 263 T CA -0.399 61.703 62.100 0.003 0.000 0.973 263 T CB 0.652 69.542 68.868 0.037 0.000 1.036 263 T HN 0.355 nan 8.240 nan 0.000 0.502 264 E N 3.251 123.463 120.200 0.020 0.000 2.217 264 E HA 0.278 4.628 4.350 0.000 0.000 0.279 264 E C -0.470 176.158 176.600 0.047 0.000 1.068 264 E CA -0.591 55.826 56.400 0.028 0.000 0.882 264 E CB 0.304 30.003 29.700 -0.001 0.000 1.039 264 E HN 0.283 nan 8.360 nan 0.000 0.418 265 L N 4.536 125.788 121.223 0.048 0.000 2.418 265 L HA 0.187 4.527 4.340 0.000 0.000 0.265 265 L C 0.046 176.947 176.870 0.051 0.000 1.143 265 L CA 0.107 54.977 54.840 0.049 0.000 0.809 265 L CB 0.434 42.511 42.059 0.029 0.000 1.124 265 L HN 0.655 nan 8.230 nan 0.000 0.456 266 N N 1.365 120.103 118.700 0.064 0.000 2.667 266 N HA -0.187 4.553 4.740 0.000 0.000 0.263 266 N C -0.834 174.790 175.510 0.190 0.000 1.038 266 N CA 0.638 53.736 53.050 0.079 0.000 0.749 266 N CB -0.760 37.676 38.487 -0.084 0.000 0.892 266 N HN 0.406 nan 8.380 nan 0.000 0.546 267 K N 1.190 121.725 120.400 0.225 0.000 2.234 267 K HA 0.227 4.547 4.320 0.000 0.000 0.277 267 K C 0.740 177.487 176.600 0.245 0.000 1.038 267 K CA -0.447 55.963 56.287 0.205 0.000 0.888 267 K CB 1.715 34.291 32.500 0.127 0.000 1.091 267 K HN 0.280 nan 8.250 nan 0.000 0.467 268 R N 3.712 124.333 120.500 0.203 0.000 2.389 268 R HA 0.177 4.517 4.340 0.000 0.000 0.295 268 R C -0.317 175.941 176.300 -0.070 0.000 1.075 268 R CA -0.346 55.704 56.100 -0.083 0.000 1.005 268 R CB 0.357 30.573 30.300 -0.141 0.000 0.987 268 R HN 0.489 nan 8.270 nan 0.000 0.452 269 L N 7.096 128.242 121.223 -0.128 0.000 2.334 269 L HA 0.122 4.462 4.340 0.000 0.000 0.286 269 L C 1.266 178.083 176.870 -0.088 0.000 1.108 269 L CA -0.573 54.214 54.840 -0.089 0.000 0.875 269 L CB 0.818 42.806 42.059 -0.119 0.000 1.246 269 L HN 0.727 nan 8.230 nan 0.000 0.439 270 I N 1.131 121.673 120.570 -0.046 0.000 2.361 270 I HA -0.087 4.083 4.170 0.000 0.000 0.251 270 I C 0.592 176.698 176.117 -0.019 0.000 1.133 270 I CA 1.303 62.585 61.300 -0.029 0.000 1.413 270 I CB -0.659 37.342 38.000 0.002 0.000 1.073 270 I HN 0.694 nan 8.210 nan 0.000 0.424 271 D N -1.034 119.359 120.400 -0.011 0.000 2.747 271 D HA 0.332 4.972 4.640 0.000 0.000 0.218 271 D C -1.183 175.089 176.300 -0.047 0.000 1.230 271 D CA -0.390 53.603 54.000 -0.012 0.000 0.774 271 D CB 1.228 42.055 40.800 0.044 0.000 1.667 271 D HN -0.062 nan 8.370 nan 0.000 0.499 272 I N 3.037 123.525 120.570 -0.136 0.000 2.390 272 I HA 0.732 4.902 4.170 0.000 0.000 0.283 272 I C 0.848 176.733 176.117 -0.386 0.000 1.016 272 I CA -0.419 60.727 61.300 -0.257 0.000 1.151 272 I CB 1.510 39.383 38.000 -0.212 0.000 1.293 272 I HN 0.407 nan 8.210 nan 0.000 0.458 273 G N 4.638 112.940 108.800 -0.829 0.000 3.243 273 G HA2 0.731 4.691 3.960 0.000 0.000 0.248 273 G HA3 0.731 4.691 3.960 0.000 0.000 0.248 273 G C -1.571 172.791 174.900 -0.896 0.000 1.267 273 G CA -0.338 44.278 45.100 -0.806 0.000 0.906 273 G HN 0.556 nan 8.290 nan 0.000 0.592 274 E N -1.729 118.208 120.200 -0.437 0.000 2.354 274 E HA 0.517 4.867 4.350 0.000 0.000 0.283 274 E C -0.224 176.474 176.600 0.163 0.000 0.938 274 E CA 0.085 56.439 56.400 -0.076 0.000 0.777 274 E CB 1.523 31.187 29.700 -0.061 0.000 1.222 274 E HN 1.834 nan 8.360 nan 0.000 0.423 275 G N 2.970 111.923 108.800 0.256 0.000 2.280 275 G HA2 -0.041 3.919 3.960 0.000 0.000 0.277 275 G HA3 -0.041 3.919 3.960 0.000 0.000 0.277 275 G C -0.766 174.257 174.900 0.205 0.000 1.288 275 G CA 0.068 45.286 45.100 0.196 0.000 1.075 275 G HN 0.689 nan 8.290 nan 0.000 0.480 276 D N -0.623 119.851 120.400 0.123 0.000 2.501 276 D HA 0.197 4.837 4.640 0.000 0.000 0.224 276 D C 1.140 177.444 176.300 0.006 0.000 1.202 276 D CA 0.467 54.504 54.000 0.061 0.000 0.829 276 D CB 0.266 41.097 40.800 0.052 0.000 1.023 276 D HN 0.626 nan 8.370 nan 0.000 0.499 277 E N 1.058 121.274 120.200 0.027 0.000 2.209 277 E HA -0.090 4.260 4.350 0.000 0.000 0.196 277 E C -0.703 175.830 176.600 -0.113 0.000 0.993 277 E CA 1.118 57.514 56.400 -0.006 0.000 0.819 277 E CB -0.486 29.263 29.700 0.081 0.000 0.745 277 E HN 0.425 nan 8.360 nan 0.000 0.477 278 P HA 0.038 nan 4.420 nan 0.000 0.245 278 P C -0.003 177.263 177.300 -0.058 0.000 1.199 278 P CA 0.416 63.366 63.100 -0.251 0.000 0.807 278 P CB 0.329 31.678 31.700 -0.585 0.000 1.002 279 T N 1.364 115.904 114.554 -0.025 0.000 2.946 279 T HA 0.104 4.454 4.350 0.000 0.000 0.312 279 T C 0.574 175.096 174.700 -0.296 0.000 1.066 279 T CA 0.429 62.498 62.100 -0.053 0.000 1.138 279 T CB 0.599 69.462 68.868 -0.007 0.000 1.014 279 T HN -0.235 nan 8.240 nan 0.000 0.544 280 V N 2.942 122.432 119.914 -0.707 0.000 2.997 280 V HA 0.195 4.315 4.120 0.000 0.000 0.311 280 V C 0.312 176.206 176.094 -0.333 0.000 1.066 280 V CA -0.788 61.188 62.300 -0.540 0.000 1.039 280 V CB 1.544 32.915 31.823 -0.752 0.000 1.081 280 V HN 0.814 nan 8.190 nan 0.000 0.467 281 D N 1.925 122.203 120.400 -0.204 0.000 2.351 281 D HA 0.440 5.080 4.640 0.000 0.000 0.251 281 D C 0.996 177.228 176.300 -0.115 0.000 1.137 281 D CA 1.335 55.261 54.000 -0.123 0.000 0.879 281 D CB 1.195 41.950 40.800 -0.074 0.000 1.181 281 D HN 0.899 nan 8.370 nan 0.000 0.448 282 G N 1.392 110.141 108.800 -0.084 0.000 2.268 282 G HA2 -0.021 3.939 3.960 0.000 0.000 0.240 282 G HA3 -0.021 3.939 3.960 0.000 0.000 0.240 282 G C 0.646 175.510 174.900 -0.060 0.000 1.010 282 G CA 0.211 45.276 45.100 -0.059 0.000 0.618 282 G HN 1.368 nan 8.290 nan 0.000 0.516 283 G N -1.295 107.436 108.800 -0.115 0.000 2.650 283 G HA2 0.275 4.235 3.960 0.000 0.000 0.686 283 G HA3 0.275 4.235 3.960 0.000 0.000 0.686 283 G C -0.354 174.493 174.900 -0.089 0.000 1.205 283 G CA -0.174 44.877 45.100 -0.082 0.000 0.781 283 G HN 1.184 nan 8.290 nan 0.000 0.648 284 F N 0.794 120.802 119.950 0.098 0.000 2.502 284 F HA 0.331 4.858 4.527 0.000 0.000 0.371 284 F C 1.670 177.542 175.800 0.120 0.000 1.083 284 F CA -0.134 57.930 58.000 0.108 0.000 1.174 284 F CB 0.936 40.027 39.000 0.152 0.000 1.096 284 F HN 0.392 nan 8.300 nan 0.000 0.545 285 V N 5.843 125.891 119.914 0.222 0.000 2.678 285 V HA -0.216 3.904 4.120 0.000 0.000 0.304 285 V C 0.981 177.180 176.094 0.175 0.000 1.086 285 V CA 0.257 62.647 62.300 0.150 0.000 1.246 285 V CB -0.406 31.479 31.823 0.103 0.000 0.861 285 V HN 0.981 nan 8.190 nan 0.000 0.491 286 N N 2.015 120.792 118.700 0.129 0.000 2.753 286 N HA -0.264 4.476 4.740 0.000 0.000 0.251 286 N C 0.048 175.668 175.510 0.182 0.000 1.097 286 N CA 1.944 55.065 53.050 0.118 0.000 0.786 286 N CB -0.830 37.717 38.487 0.100 0.000 1.137 286 N HN 0.945 nan 8.380 nan 0.000 0.566 287 Y N -0.940 119.410 120.300 0.084 0.000 3.224 287 Y HA 0.509 5.059 4.550 0.000 0.000 0.184 287 Y C 1.388 177.339 175.900 0.086 0.000 0.891 287 Y CA 1.689 59.837 58.100 0.080 0.000 1.736 287 Y CB 0.374 38.890 38.460 0.094 0.000 1.411 287 Y HN 0.123 nan 8.280 nan 0.000 0.402 288 G N 0.425 109.330 108.800 0.175 0.000 2.334 288 G HA2 0.136 4.096 3.960 0.000 0.000 0.249 288 G HA3 0.136 4.096 3.960 0.000 0.000 0.249 288 G C -1.701 173.360 174.900 0.268 0.000 1.327 288 G CA -0.797 44.333 45.100 0.050 0.000 0.979 288 G HN 0.147 nan 8.290 nan 0.000 0.471 289 E N -0.418 119.874 120.200 0.152 0.000 2.166 289 E HA 0.544 4.894 4.350 0.000 0.000 0.275 289 E C -0.660 176.075 176.600 0.226 0.000 0.941 289 E CA -0.727 55.784 56.400 0.186 0.000 0.784 289 E CB 2.773 32.520 29.700 0.078 0.000 1.115 289 E HN 0.320 nan 8.360 nan 0.000 0.399 290 V N 2.712 122.802 119.914 0.293 0.000 2.465 290 V HA 0.230 4.350 4.120 0.000 0.000 0.279 290 V C -0.373 175.814 176.094 0.155 0.000 1.045 290 V CA -0.131 62.316 62.300 0.244 0.000 0.938 290 V CB 1.345 33.313 31.823 0.241 0.000 0.986 290 V HN 0.722 nan 8.190 nan 0.000 0.467 291 D N 2.860 123.350 120.400 0.150 0.000 2.668 291 D HA 0.536 5.176 4.640 0.000 0.000 0.234 291 D C -0.167 176.216 176.300 0.139 0.000 1.349 291 D CA 0.746 54.824 54.000 0.130 0.000 0.889 291 D CB 0.541 41.396 40.800 0.091 0.000 1.520 291 D HN 0.874 nan 8.370 nan 0.000 0.521 292 G N 1.542 110.454 108.800 0.188 0.000 2.336 292 G HA2 0.299 4.259 3.960 0.000 0.000 0.286 292 G HA3 0.299 4.259 3.960 0.000 0.000 0.286 292 G C -2.967 172.046 174.900 0.188 0.000 1.269 292 G CA -0.779 44.414 45.100 0.155 0.000 0.873 292 G HN 0.081 nan 8.290 nan 0.000 0.494 293 P HA 0.382 nan 4.420 nan 0.000 0.262 293 P C -1.148 176.226 177.300 0.123 0.000 1.199 293 P CA 0.560 63.687 63.100 0.044 0.000 0.763 293 P CB -0.106 31.623 31.700 0.048 0.000 0.790 294 Y N 0.262 120.578 120.300 0.027 0.000 2.615 294 Y HA 0.830 5.380 4.550 0.000 0.000 0.341 294 Y C -0.916 174.970 175.900 -0.024 0.000 1.089 294 Y CA -1.172 56.940 58.100 0.020 0.000 1.049 294 Y CB 0.828 39.304 38.460 0.026 0.000 1.296 294 Y HN 0.097 nan 8.280 nan 0.000 0.470 295 T N 3.055 117.745 114.554 0.226 0.000 2.893 295 T HA 0.571 4.921 4.350 0.000 0.000 0.293 295 T C -1.140 173.670 174.700 0.183 0.000 1.027 295 T CA -0.681 61.464 62.100 0.076 0.000 0.988 295 T CB 1.279 70.068 68.868 -0.132 0.000 1.043 295 T HN 0.646 nan 8.240 nan 0.000 0.461 296 L N 2.944 124.246 121.223 0.133 0.000 2.294 296 L HA 0.548 4.888 4.340 0.000 0.000 0.283 296 L C -0.610 176.294 176.870 0.057 0.000 1.015 296 L CA -0.968 53.932 54.840 0.101 0.000 0.831 296 L CB 1.402 43.526 42.059 0.109 0.000 1.217 296 L HN 0.343 nan 8.230 nan 0.000 0.420 297 V N 3.635 123.588 119.914 0.065 0.000 2.383 297 V HA 0.182 4.302 4.120 0.000 0.000 0.275 297 V C 0.491 176.612 176.094 0.046 0.000 1.036 297 V CA -0.798 61.544 62.300 0.070 0.000 0.889 297 V CB 1.479 33.370 31.823 0.113 0.000 0.985 297 V HN 0.638 nan 8.190 nan 0.000 0.459 298 K N 3.953 124.379 120.400 0.044 0.000 2.484 298 K HA 0.389 4.709 4.320 0.000 0.000 0.280 298 K C 0.896 177.524 176.600 0.046 0.000 1.013 298 K CA 1.158 57.472 56.287 0.045 0.000 1.029 298 K CB -0.037 32.496 32.500 0.055 0.000 0.902 298 K HN 1.122 nan 8.250 nan 0.000 0.481 299 G N 2.463 111.285 108.800 0.036 0.000 2.525 299 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 299 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 299 G C -0.560 174.346 174.900 0.009 0.000 1.238 299 G CA -0.081 45.035 45.100 0.025 0.000 0.926 299 G HN 0.960 nan 8.290 nan 0.000 0.574 300 S N -1.465 114.235 115.700 -0.001 0.000 2.690 300 S HA 0.802 5.272 4.470 0.000 0.000 0.291 300 S C -0.478 174.103 174.600 -0.032 0.000 1.138 300 S CA -0.148 58.040 58.200 -0.020 0.000 1.013 300 S CB 2.320 65.506 63.200 -0.024 0.000 1.053 300 S HN 1.623 nan 8.310 nan 0.000 0.539 301 V N 2.871 122.752 119.914 -0.055 0.000 2.638 301 V HA 0.505 4.625 4.120 0.000 0.000 0.306 301 V C -2.169 173.869 176.094 -0.093 0.000 1.052 301 V CA -1.900 60.350 62.300 -0.083 0.000 0.885 301 V CB 1.735 33.493 31.823 -0.108 0.000 0.999 301 V HN 0.920 nan 8.190 nan 0.000 0.424 302 P HA 0.258 nan 4.420 nan 0.000 0.270 302 P C 0.260 177.494 177.300 -0.110 0.000 1.221 302 P CA 1.014 64.053 63.100 -0.102 0.000 0.788 302 P CB 0.441 32.075 31.700 -0.110 0.000 0.904 303 G N 0.274 109.017 108.800 -0.096 0.000 2.730 303 G HA2 -0.058 3.902 3.960 0.000 0.000 0.686 303 G HA3 -0.058 3.902 3.960 0.000 0.000 0.686 303 G C -3.121 171.745 174.900 -0.056 0.000 1.343 303 G CA -0.572 44.478 45.100 -0.082 0.000 0.826 303 G HN 0.659 nan 8.290 nan 0.000 0.582 304 P HA 0.393 nan 4.420 nan 0.000 0.283 304 P C -0.668 176.632 177.300 -0.000 0.000 1.278 304 P CA -0.672 62.423 63.100 -0.008 0.000 0.834 304 P CB 1.024 32.735 31.700 0.019 0.000 1.150 305 D N 1.263 121.668 120.400 0.009 0.000 2.472 305 D HA -0.029 4.611 4.640 0.000 0.000 0.237 305 D C 0.876 177.259 176.300 0.138 0.000 1.141 305 D CA 0.787 54.799 54.000 0.021 0.000 0.875 305 D CB 0.258 41.095 40.800 0.062 0.000 1.192 305 D HN 0.461 nan 8.370 nan 0.000 0.450 306 K N -0.646 119.876 120.400 0.202 0.000 3.604 306 K HA -0.199 4.121 4.320 0.000 0.000 0.271 306 K C 0.716 177.481 176.600 0.276 0.000 1.180 306 K CA 0.675 57.149 56.287 0.312 0.000 1.017 306 K CB -0.755 31.885 32.500 0.233 0.000 1.292 306 K HN 0.404 nan 8.250 nan 0.000 0.501 307 R N 1.755 122.343 120.500 0.147 0.000 2.539 307 R HA 0.261 4.601 4.340 0.000 0.000 0.275 307 R C -0.278 176.032 176.300 0.016 0.000 1.077 307 R CA -0.428 55.725 56.100 0.088 0.000 1.097 307 R CB 0.435 30.737 30.300 0.003 0.000 1.018 307 R HN 0.114 nan 8.270 nan 0.000 0.483 308 L N 5.231 126.402 121.223 -0.086 0.000 2.367 308 L HA 0.216 4.556 4.340 0.000 0.000 0.275 308 L C -0.904 175.787 176.870 -0.299 0.000 1.129 308 L CA 0.077 54.701 54.840 -0.360 0.000 0.839 308 L CB 1.220 43.068 42.059 -0.352 0.000 1.133 308 L HN 0.393 nan 8.230 nan 0.000 0.453 309 V N 3.272 122.979 119.914 -0.346 0.000 2.735 309 V HA 0.713 4.833 4.120 0.000 0.000 0.310 309 V C -0.181 175.671 176.094 -0.403 0.000 1.061 309 V CA -0.978 61.104 62.300 -0.363 0.000 0.913 309 V CB 1.716 33.307 31.823 -0.386 0.000 1.005 309 V HN 0.783 nan 8.190 nan 0.000 0.428 310 R N 2.248 122.517 120.500 -0.386 0.000 2.664 310 R HA 0.713 5.053 4.340 0.000 0.000 0.286 310 R C -1.624 174.608 176.300 -0.115 0.000 0.967 310 R CA -0.440 55.564 56.100 -0.160 0.000 0.933 310 R CB 2.226 32.503 30.300 -0.039 0.000 1.146 310 R HN 0.733 nan 8.270 nan 0.000 0.468 311 F N 1.001 121.128 119.950 0.294 0.000 2.522 311 F HA 0.564 5.091 4.527 0.000 0.000 0.324 311 F C 0.577 176.555 175.800 0.297 0.000 1.077 311 F CA -0.740 57.362 58.000 0.171 0.000 0.944 311 F CB 1.550 40.421 39.000 -0.216 0.000 1.175 311 F HN 0.175 nan 8.300 nan 0.000 0.468 312 R N 2.448 123.180 120.500 0.387 0.000 2.604 312 R HA 0.439 4.779 4.340 0.000 0.000 0.270 312 R C -3.504 173.034 176.300 0.397 0.000 1.052 312 R CA -1.946 54.301 56.100 0.246 0.000 0.902 312 R CB 2.508 32.464 30.300 -0.573 0.000 1.233 312 R HN 0.256 nan 8.270 nan 0.000 0.455 313 P HA 0.049 nan 4.420 nan 0.000 0.267 313 P C -0.621 176.793 177.300 0.190 0.000 1.205 313 P CA 0.170 63.474 63.100 0.340 0.000 0.765 313 P CB 0.812 32.573 31.700 0.101 0.000 0.828 314 A N 3.518 126.458 122.820 0.201 0.000 2.603 314 A HA 0.023 4.343 4.320 0.000 0.000 0.235 314 A C 1.478 179.104 177.584 0.069 0.000 1.035 314 A CA 0.405 52.518 52.037 0.126 0.000 0.755 314 A CB -0.456 18.632 19.000 0.145 0.000 0.954 314 A HN 0.558 nan 8.150 nan 0.000 0.511 315 V N 0.758 120.691 119.914 0.031 0.000 3.052 315 V HA 0.160 4.280 4.120 0.000 0.000 0.254 315 V C 0.913 177.013 176.094 0.009 0.000 1.100 315 V CA 1.276 63.584 62.300 0.014 0.000 1.112 315 V CB -0.848 30.968 31.823 -0.011 0.000 0.738 315 V HN 0.924 nan 8.190 nan 0.000 0.469 316 R N 0.336 120.838 120.500 0.004 0.000 2.687 316 R HA 0.577 4.917 4.340 0.000 0.000 0.264 316 R C -3.283 173.000 176.300 -0.029 0.000 1.715 316 R CA -1.399 54.695 56.100 -0.010 0.000 1.633 316 R CB 0.297 30.588 30.300 -0.014 0.000 1.353 316 R HN 0.260 nan 8.270 nan 0.000 0.653 317 P HA 0.277 nan 4.420 nan 0.000 0.281 317 P C -0.299 176.935 177.300 -0.109 0.000 1.249 317 P CA -0.686 62.356 63.100 -0.096 0.000 0.810 317 P CB 0.951 32.626 31.700 -0.043 0.000 1.008 318 N N 0.041 118.633 118.700 -0.179 0.000 2.414 318 N HA 0.052 4.792 4.740 0.000 0.000 0.177 318 N C -0.172 175.268 175.510 -0.116 0.000 1.062 318 N CA 0.766 53.740 53.050 -0.126 0.000 0.890 318 N CB 0.259 38.672 38.487 -0.123 0.000 1.070 318 N HN 0.475 nan 8.380 nan 0.000 0.454 319 D N 0.598 120.885 120.400 -0.188 0.000 2.340 319 D HA 0.196 4.836 4.640 0.000 0.000 0.243 319 D C -0.106 176.207 176.300 0.022 0.000 0.988 319 D CA -0.369 53.584 54.000 -0.078 0.000 0.959 319 D CB 1.560 42.324 40.800 -0.060 0.000 1.226 319 D HN -0.152 nan 8.370 nan 0.000 0.509 320 Q N 0.383 120.230 119.800 0.080 0.000 2.306 320 Q HA 0.339 4.679 4.340 0.000 0.000 0.241 320 Q C -2.470 173.640 176.000 0.184 0.000 0.948 320 Q CA -1.207 54.659 55.803 0.105 0.000 0.886 320 Q CB 0.820 29.598 28.738 0.066 0.000 1.227 320 Q HN 0.021 nan 8.270 nan 0.000 0.457 321 P HA 0.168 nan 4.420 nan 0.000 0.271 321 P C -1.307 176.033 177.300 0.067 0.000 1.216 321 P CA 0.081 63.256 63.100 0.126 0.000 0.776 321 P CB 0.655 32.401 31.700 0.077 0.000 0.881 322 R N 2.506 123.022 120.500 0.027 0.000 2.564 322 R HA 0.307 4.647 4.340 0.000 0.000 0.282 322 R C -0.202 176.084 176.300 -0.024 0.000 1.573 322 R CA -0.403 55.705 56.100 0.012 0.000 1.588 322 R CB 0.057 30.374 30.300 0.029 0.000 1.154 322 R HN 0.434 nan 8.270 nan 0.000 0.606 323 L N 1.418 122.628 121.223 -0.022 0.000 2.517 323 L HA -0.052 4.288 4.340 0.000 0.000 0.294 323 L C 0.056 176.908 176.870 -0.030 0.000 1.264 323 L CA 0.226 55.047 54.840 -0.032 0.000 0.839 323 L CB 0.085 42.130 42.059 -0.024 0.000 1.098 323 L HN 0.612 nan 8.230 nan 0.000 0.525 324 D N 0.169 120.548 120.400 -0.036 0.000 3.126 324 D HA -0.137 4.503 4.640 0.000 0.000 0.197 324 D C -2.324 173.965 176.300 -0.020 0.000 1.254 324 D CA 0.132 54.115 54.000 -0.029 0.000 0.785 324 D CB -1.041 39.745 40.800 -0.025 0.000 0.861 324 D HN 0.320 nan 8.370 nan 0.000 0.392 325 P HA 0.051 nan 4.420 nan 0.000 0.271 325 P C -0.046 177.255 177.300 0.001 0.000 1.216 325 P CA -0.237 62.857 63.100 -0.010 0.000 0.776 325 P CB 0.665 32.356 31.700 -0.015 0.000 0.881 326 E N 2.045 122.250 120.200 0.009 0.000 2.265 326 E HA 0.153 4.503 4.350 0.000 0.000 0.272 326 E C -0.938 175.676 176.600 0.024 0.000 1.067 326 E CA -0.355 56.055 56.400 0.015 0.000 0.900 326 E CB 0.342 30.053 29.700 0.017 0.000 1.017 326 E HN 0.110 nan 8.360 nan 0.000 0.431 327 V N 7.110 127.040 119.914 0.027 0.000 2.318 327 V HA 0.180 4.300 4.120 0.000 0.000 0.271 327 V C 1.150 177.275 176.094 0.052 0.000 1.030 327 V CA -0.244 62.077 62.300 0.035 0.000 0.844 327 V CB 0.947 32.788 31.823 0.031 0.000 1.015 327 V HN 0.753 nan 8.190 nan 0.000 0.460 328 R N 2.835 123.376 120.500 0.069 0.000 2.161 328 R HA 0.112 4.452 4.340 0.000 0.000 0.213 328 R C -0.220 176.183 176.300 0.172 0.000 1.055 328 R CA 0.776 56.931 56.100 0.091 0.000 0.996 328 R CB 0.368 30.713 30.300 0.075 0.000 0.901 328 R HN 0.612 nan 8.270 nan 0.000 0.456 329 Y N -0.618 119.673 120.300 -0.014 0.000 2.482 329 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 329 Y C -1.688 174.175 175.900 -0.061 0.000 1.091 329 Y CA -1.547 56.531 58.100 -0.036 0.000 1.027 329 Y CB 1.628 40.061 38.460 -0.045 0.000 1.306 329 Y HN -0.377 nan 8.280 nan 0.000 0.446 330 V N 4.861 124.360 119.914 -0.691 0.000 2.407 330 V HA 0.356 4.476 4.120 0.000 0.000 0.291 330 V C -0.110 175.322 176.094 -1.104 0.000 1.018 330 V CA -0.864 61.022 62.300 -0.690 0.000 0.842 330 V CB 1.516 33.165 31.823 -0.289 0.000 0.996 330 V HN 0.819 nan 8.190 nan 0.000 0.426 331 S N 4.029 119.080 115.700 -1.082 0.000 2.533 331 S HA 0.207 4.677 4.470 0.000 0.000 0.282 331 S C 0.850 175.241 174.600 -0.348 0.000 1.304 331 S CA -0.238 57.498 58.200 -0.775 0.000 1.063 331 S CB 0.132 62.873 63.200 -0.764 0.000 0.881 331 S HN 0.763 nan 8.310 nan 0.000 0.493 332 N N 2.883 121.469 118.700 -0.191 0.000 2.177 332 N HA 0.065 4.805 4.740 0.000 0.000 0.218 332 N C -0.135 175.318 175.510 -0.094 0.000 1.182 332 N CA -0.164 52.804 53.050 -0.136 0.000 0.882 332 N CB 0.475 38.910 38.487 -0.088 0.000 1.052 332 N HN 0.769 nan 8.380 nan 0.000 0.519 333 E N 1.509 121.682 120.200 -0.045 0.000 2.414 333 E HA 0.005 4.355 4.350 0.000 0.000 0.263 333 E C -0.099 176.474 176.600 -0.045 0.000 1.000 333 E CA 0.052 56.447 56.400 -0.009 0.000 0.914 333 E CB 0.726 30.459 29.700 0.055 0.000 0.948 333 E HN -0.038 nan 8.360 nan 0.000 0.444 334 S N 3.388 119.060 115.700 -0.047 0.000 2.552 334 S HA -0.031 4.439 4.470 0.000 0.000 0.289 334 S C 0.696 175.272 174.600 -0.041 0.000 1.304 334 S CA -0.365 57.795 58.200 -0.067 0.000 1.063 334 S CB 0.280 63.453 63.200 -0.046 0.000 0.848 334 S HN 0.551 nan 8.310 nan 0.000 0.499 335 N N 3.163 121.829 118.700 -0.057 0.000 2.521 335 N HA 0.047 4.787 4.740 0.000 0.000 0.188 335 N C -0.288 175.224 175.510 0.004 0.000 1.146 335 N CA 0.466 53.510 53.050 -0.009 0.000 0.893 335 N CB 0.090 38.584 38.487 0.012 0.000 0.975 335 N HN 0.666 nan 8.380 nan 0.000 0.451 336 Q N -0.020 119.776 119.800 -0.007 0.000 2.347 336 Q HA 0.571 4.911 4.340 0.000 0.000 0.262 336 Q C 0.350 176.350 176.000 0.001 0.000 0.980 336 Q CA -0.580 55.223 55.803 0.001 0.000 0.867 336 Q CB 1.775 30.512 28.738 -0.003 0.000 1.242 336 Q HN 0.209 nan 8.270 nan 0.000 0.453 337 G N 0.000 108.803 108.800 0.005 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.103 45.100 0.005 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925