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 1qvf_1_B 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 0.000 177.297 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 0.714 120.512 119.800 -0.004 0.000 2.369 2 Q HA -0.067 4.273 4.340 0.000 0.000 0.339 2 Q C -2.276 173.721 176.000 -0.005 0.000 1.305 2 Q CA 0.394 56.194 55.803 -0.006 0.000 0.876 2 Q CB -1.367 27.366 28.738 -0.009 0.000 1.016 2 Q HN 0.324 nan 8.270 nan 0.000 0.313 3 P HA 0.126 nan 4.420 nan 0.000 0.268 3 P C -0.017 177.282 177.300 -0.002 0.000 1.205 3 P CA 0.057 63.156 63.100 -0.001 0.000 0.771 3 P CB 0.722 32.423 31.700 0.001 0.000 0.858 4 S N 2.014 117.713 115.700 -0.001 0.000 2.606 4 S HA 0.377 4.847 4.470 0.000 0.000 0.257 4 S C 0.223 174.824 174.600 0.001 0.000 1.327 4 S CA -0.127 58.072 58.200 -0.001 0.000 0.984 4 S CB 0.162 63.361 63.200 -0.000 0.000 0.941 4 S HN 0.579 nan 8.310 nan 0.000 0.576 5 R N 0.731 121.231 120.500 0.001 0.000 4.287 5 R HA 0.175 4.516 4.340 0.000 0.000 0.240 5 R C -3.397 172.907 176.300 0.006 0.000 1.008 5 R CA -0.986 55.117 56.100 0.005 0.000 1.248 5 R CB -0.100 30.202 30.300 0.004 0.000 1.227 5 R HN 0.467 nan 8.270 nan 0.000 0.590 6 P HA 0.127 nan 4.420 nan 0.000 0.267 6 P C -0.742 176.569 177.300 0.018 0.000 1.200 6 P CA -0.330 62.781 63.100 0.017 0.000 0.772 6 P CB 0.430 32.145 31.700 0.024 0.000 0.855 7 R N 1.412 121.922 120.500 0.016 0.000 2.863 7 R HA 0.208 4.548 4.340 0.000 0.000 0.273 7 R C -0.209 176.113 176.300 0.037 0.000 1.057 7 R CA 0.160 56.265 56.100 0.010 0.000 1.191 7 R CB -0.084 30.214 30.300 -0.003 0.000 1.104 7 R HN 0.140 nan 8.270 nan 0.000 0.519 8 K N 1.317 121.737 120.400 0.035 0.000 2.285 8 K HA 0.378 4.698 4.320 0.000 0.000 0.286 8 K C 0.211 176.943 176.600 0.218 0.000 1.072 8 K CA 0.596 56.942 56.287 0.099 0.000 0.913 8 K CB 0.699 33.252 32.500 0.088 0.000 1.067 8 K HN 0.946 nan 8.250 nan 0.000 0.479 9 G N 1.573 110.518 108.800 0.241 0.000 2.755 9 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 9 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 9 G C -0.371 174.725 174.900 0.326 0.000 1.427 9 G CA -0.368 44.938 45.100 0.342 0.000 0.873 9 G HN 0.547 nan 8.290 nan 0.000 0.580 10 S N -0.622 115.254 115.700 0.293 0.000 2.584 10 S HA 0.531 5.001 4.470 0.000 0.000 0.273 10 S C 1.031 175.858 174.600 0.379 0.000 1.311 10 S CA -0.643 57.740 58.200 0.305 0.000 1.034 10 S CB 0.980 64.414 63.200 0.391 0.000 0.939 10 S HN 0.993 nan 8.310 nan 0.000 0.513 11 L N 4.833 126.209 121.223 0.255 0.000 2.685 11 L HA 0.392 4.732 4.340 0.000 0.000 0.233 11 L C 1.749 178.696 176.870 0.128 0.000 1.173 11 L CA 0.553 55.520 54.840 0.213 0.000 0.961 11 L CB -0.198 41.926 42.059 0.109 0.000 1.217 11 L HN 0.930 nan 8.230 nan 0.000 0.478 12 G N -2.271 106.591 108.800 0.103 0.000 3.126 12 G HA2 -0.010 3.950 3.960 0.000 0.000 0.224 12 G HA3 -0.010 3.950 3.960 0.000 0.000 0.224 12 G C 0.511 175.194 174.900 -0.360 0.000 1.142 12 G CA 0.028 45.033 45.100 -0.158 0.000 0.759 12 G HN 0.247 nan 8.290 nan 0.000 0.550 13 F N 1.295 121.227 119.950 -0.030 0.000 2.908 13 F HA 0.491 5.018 4.527 0.000 0.000 0.328 13 F C 1.125 176.857 175.800 -0.113 0.000 1.211 13 F CA -1.109 56.837 58.000 -0.090 0.000 1.291 13 F CB 0.937 39.847 39.000 -0.149 0.000 0.962 13 F HN 0.079 nan 8.300 nan 0.000 0.505 14 G N 0.272 109.120 108.800 0.080 0.000 2.644 14 G HA2 0.646 4.606 3.960 0.000 0.000 0.307 14 G HA3 0.646 4.606 3.960 0.000 0.000 0.307 14 G C -2.345 172.580 174.900 0.041 0.000 1.250 14 G CA -1.339 43.799 45.100 0.064 0.000 0.996 14 G HN -0.055 nan 8.290 nan 0.000 0.489 15 P HA 0.305 nan 4.420 nan 0.000 0.271 15 P C -0.525 176.797 177.300 0.037 0.000 1.218 15 P CA -0.505 62.640 63.100 0.074 0.000 0.780 15 P CB 1.170 32.917 31.700 0.078 0.000 0.901 16 R N 1.482 121.996 120.500 0.024 0.000 4.559 16 R HA 0.071 4.411 4.340 0.000 0.000 0.177 16 R C 0.870 177.240 176.300 0.118 0.000 1.875 16 R CA 0.111 56.144 56.100 -0.112 0.000 1.509 16 R CB -0.691 29.503 30.300 -0.178 0.000 1.395 16 R HN 0.472 nan 8.270 nan 0.000 0.830 17 K N -0.636 119.864 120.400 0.166 0.000 2.211 17 K HA 0.439 4.759 4.320 0.000 0.000 0.237 17 K C -0.511 176.246 176.600 0.263 0.000 1.002 17 K CA -0.958 55.447 56.287 0.197 0.000 0.885 17 K CB 1.427 34.001 32.500 0.124 0.000 1.136 17 K HN -0.014 nan 8.250 nan 0.000 0.448 18 R N 0.940 121.544 120.500 0.175 0.000 2.570 18 R HA 0.004 4.344 4.340 0.000 0.000 0.277 18 R C 0.109 176.527 176.300 0.196 0.000 1.039 18 R CA 0.050 56.269 56.100 0.199 0.000 1.065 18 R CB 0.746 31.136 30.300 0.151 0.000 0.964 18 R HN 0.632 nan 8.270 nan 0.000 0.428 19 S N 1.091 116.894 115.700 0.172 0.000 2.562 19 S HA -0.024 4.446 4.470 0.000 0.000 0.281 19 S C 1.143 175.794 174.600 0.085 0.000 1.333 19 S CA -0.340 57.882 58.200 0.036 0.000 1.052 19 S CB 1.000 64.079 63.200 -0.201 0.000 0.884 19 S HN 0.608 nan 8.310 nan 0.000 0.506 20 T N 3.420 118.000 114.554 0.043 0.000 2.904 20 T HA 0.072 4.422 4.350 0.000 0.000 0.267 20 T C 0.296 175.020 174.700 0.038 0.000 1.059 20 T CA 0.862 62.992 62.100 0.049 0.000 1.137 20 T CB 0.020 68.907 68.868 0.033 0.000 0.879 20 T HN 0.488 nan 8.240 nan 0.000 0.467 21 S N 0.258 115.954 115.700 -0.006 0.000 2.532 21 S HA 0.287 4.757 4.470 0.000 0.000 0.299 21 S C 0.625 175.181 174.600 -0.072 0.000 1.105 21 S CA -0.727 57.465 58.200 -0.014 0.000 1.018 21 S CB 2.486 65.672 63.200 -0.023 0.000 1.021 21 S HN 0.365 nan 8.310 nan 0.000 0.483 22 E N 2.086 122.266 120.200 -0.034 0.000 2.268 22 E HA -0.054 4.296 4.350 0.000 0.000 0.195 22 E C -0.101 176.424 176.600 -0.125 0.000 0.995 22 E CA 0.748 57.089 56.400 -0.098 0.000 0.836 22 E CB 0.277 30.004 29.700 0.044 0.000 0.763 22 E HN 0.488 nan 8.360 nan 0.000 0.491 23 T N 3.193 117.696 114.554 -0.086 0.000 2.743 23 T HA 0.253 4.603 4.350 0.000 0.000 0.293 23 T C -2.492 172.120 174.700 -0.147 0.000 0.945 23 T CA -1.559 60.477 62.100 -0.106 0.000 1.030 23 T CB 1.510 70.349 68.868 -0.049 0.000 0.912 23 T HN 0.040 nan 8.240 nan 0.000 0.483 24 P HA 0.213 nan 4.420 nan 0.000 0.270 24 P C -0.505 176.618 177.300 -0.295 0.000 1.223 24 P CA -0.436 62.484 63.100 -0.301 0.000 0.785 24 P CB 0.525 31.965 31.700 -0.434 0.000 0.923 25 R N 2.247 122.569 120.500 -0.296 0.000 2.468 25 R HA 0.354 4.694 4.340 0.000 0.000 0.302 25 R C -0.542 175.603 176.300 -0.259 0.000 1.041 25 R CA -0.605 55.374 56.100 -0.201 0.000 0.899 25 R CB -0.031 30.224 30.300 -0.074 0.000 1.167 25 R HN 0.439 nan 8.270 nan 0.000 0.483 26 F N 1.906 121.724 119.950 -0.220 0.000 2.563 26 F HA -0.044 4.483 4.527 0.000 0.000 0.363 26 F C 1.856 177.398 175.800 -0.431 0.000 1.123 26 F CA 0.455 58.200 58.000 -0.425 0.000 1.307 26 F CB 0.650 39.145 39.000 -0.842 0.000 1.115 26 F HN 0.561 nan 8.300 nan 0.000 0.592 27 N N -0.761 117.840 118.700 -0.165 0.000 2.187 27 N HA 0.204 4.944 4.740 0.000 0.000 0.212 27 N C -0.794 174.576 175.510 -0.233 0.000 1.152 27 N CA -0.191 52.761 53.050 -0.164 0.000 0.872 27 N CB 0.631 39.064 38.487 -0.091 0.000 1.025 27 N HN 0.317 nan 8.380 nan 0.000 0.514 28 S N -0.535 114.917 115.700 -0.414 0.000 2.537 28 S HA 0.465 4.935 4.470 0.000 0.000 0.270 28 S C -1.925 172.302 174.600 -0.622 0.000 1.142 28 S CA -0.762 57.218 58.200 -0.367 0.000 0.870 28 S CB 0.973 64.069 63.200 -0.174 0.000 1.112 28 S HN 0.335 nan 8.310 nan 0.000 0.466 29 W N 1.229 122.500 121.300 -0.049 0.000 2.950 29 W HA 0.541 5.201 4.660 0.000 0.000 0.340 29 W C -2.550 173.926 176.519 -0.072 0.000 1.139 29 W CA -1.916 55.377 57.345 -0.086 0.000 1.188 29 W CB 0.317 29.736 29.460 -0.068 0.000 1.426 29 W HN 0.426 nan 8.180 nan 0.000 0.531 30 P HA 0.051 nan 4.420 nan 0.000 0.271 30 P C -0.249 177.099 177.300 0.080 0.000 1.238 30 P CA -0.182 62.977 63.100 0.098 0.000 0.794 30 P CB 0.438 32.181 31.700 0.072 0.000 0.959 31 S N -0.633 115.091 115.700 0.040 0.000 2.586 31 S HA 0.210 4.680 4.470 0.000 0.000 0.274 31 S C -0.133 174.470 174.600 0.004 0.000 1.281 31 S CA -0.781 57.433 58.200 0.023 0.000 1.035 31 S CB 0.354 63.562 63.200 0.015 0.000 0.962 31 S HN 0.271 nan 8.310 nan 0.000 0.512 32 D N 2.505 122.903 120.400 -0.005 0.000 2.541 32 D HA 0.136 4.776 4.640 0.000 0.000 0.231 32 D C 0.132 176.419 176.300 -0.023 0.000 1.163 32 D CA 0.290 54.277 54.000 -0.021 0.000 1.077 32 D CB 0.126 40.912 40.800 -0.024 0.000 1.110 32 D HN 0.551 nan 8.370 nan 0.000 0.499 33 D N 0.770 121.154 120.400 -0.026 0.000 2.685 33 D HA 0.057 4.697 4.640 0.000 0.000 0.257 33 D C 1.497 177.774 176.300 -0.038 0.000 1.472 33 D CA 0.070 54.054 54.000 -0.026 0.000 1.125 33 D CB 0.256 41.044 40.800 -0.020 0.000 0.969 33 D HN 0.299 nan 8.370 nan 0.000 0.281 34 G N 0.432 109.205 108.800 -0.046 0.000 2.332 34 G HA2 -0.076 3.884 3.960 0.000 0.000 0.311 34 G HA3 -0.076 3.884 3.960 0.000 0.000 0.311 34 G C 0.210 175.064 174.900 -0.076 0.000 1.392 34 G CA -0.115 44.949 45.100 -0.060 0.000 1.110 34 G HN 0.296 nan 8.290 nan 0.000 0.594 35 Q N 0.198 119.939 119.800 -0.098 0.000 2.443 35 Q HA 0.203 4.543 4.340 0.000 0.000 0.232 35 Q C -2.172 173.730 176.000 -0.164 0.000 1.026 35 Q CA -1.247 54.477 55.803 -0.132 0.000 0.924 35 Q CB 0.235 28.881 28.738 -0.154 0.000 1.256 35 Q HN 0.204 nan 8.270 nan 0.000 0.519 36 P HA 0.081 nan 4.420 nan 0.000 0.265 36 P C -0.762 176.389 177.300 -0.248 0.000 1.193 36 P CA 0.348 63.323 63.100 -0.208 0.000 0.765 36 P CB 0.524 32.080 31.700 -0.240 0.000 0.823 37 G N 0.864 109.653 108.800 -0.019 0.000 2.556 37 G HA2 0.353 4.313 3.960 0.000 0.000 0.294 37 G HA3 0.353 4.313 3.960 0.000 0.000 0.294 37 G C -1.345 173.548 174.900 -0.012 0.000 1.516 37 G CA -0.579 44.547 45.100 0.042 0.000 0.824 37 G HN 0.313 nan 8.290 nan 0.000 0.535 38 V N 1.048 120.946 119.914 -0.027 0.000 2.585 38 V HA 0.115 4.235 4.120 0.000 0.000 0.296 38 V C 0.928 176.974 176.094 -0.079 0.000 1.035 38 V CA 0.413 62.661 62.300 -0.086 0.000 1.084 38 V CB 1.324 33.101 31.823 -0.077 0.000 0.953 38 V HN 0.760 nan 8.190 nan 0.000 0.483 39 Q N 3.238 122.975 119.800 -0.106 0.000 2.297 39 Q HA 0.452 4.792 4.340 0.000 0.000 0.265 39 Q C 0.568 176.679 176.000 0.184 0.000 0.904 39 Q CA 0.086 55.873 55.803 -0.026 0.000 0.969 39 Q CB 0.757 29.469 28.738 -0.044 0.000 1.115 39 Q HN 0.987 nan 8.270 nan 0.000 0.433 40 G N 0.152 109.114 108.800 0.269 0.000 2.338 40 G HA2 0.419 4.379 3.960 0.000 0.000 0.295 40 G HA3 0.419 4.379 3.960 0.000 0.000 0.295 40 G C -2.200 173.118 174.900 0.696 0.000 1.461 40 G CA -0.616 44.812 45.100 0.547 0.000 0.817 40 G HN 0.093 nan 8.290 nan 0.000 0.556 41 F N -0.378 119.906 119.950 0.557 0.000 2.779 41 F HA 0.856 5.383 4.527 0.000 0.000 0.316 41 F C -0.605 175.461 175.800 0.443 0.000 1.164 41 F CA 0.073 58.331 58.000 0.430 0.000 0.924 41 F CB 1.675 40.903 39.000 0.380 0.000 1.348 41 F HN 1.303 nan 8.300 nan 0.000 0.467 42 A N 0.681 123.353 122.820 -0.247 0.000 2.569 42 A HA 0.977 5.297 4.320 0.000 0.000 0.290 42 A C -0.940 176.582 177.584 -0.104 0.000 1.136 42 A CA -0.210 51.777 52.037 -0.083 0.000 0.710 42 A CB 1.571 20.431 19.000 -0.233 0.000 1.303 42 A HN 1.685 nan 8.150 nan 0.000 0.413 43 G N -1.442 107.304 108.800 -0.090 0.000 2.606 43 G HA2 0.567 4.527 3.960 0.000 0.000 0.300 43 G HA3 0.567 4.527 3.960 0.000 0.000 0.300 43 G C -2.244 172.468 174.900 -0.314 0.000 1.360 43 G CA -0.438 44.646 45.100 -0.027 0.000 0.783 43 G HN 0.623 nan 8.290 nan 0.000 0.484 44 Y N 0.564 120.905 120.300 0.068 0.000 2.350 44 Y HA 0.505 5.055 4.550 0.000 0.000 0.338 44 Y C 0.691 176.563 175.900 -0.045 0.000 0.961 44 Y CA -0.776 57.342 58.100 0.030 0.000 1.100 44 Y CB 2.176 40.690 38.460 0.089 0.000 1.179 44 Y HN 0.524 nan 8.280 nan 0.000 0.454 45 K N 1.727 122.128 120.400 0.003 0.000 2.489 45 K HA 0.287 4.607 4.320 0.000 0.000 0.278 45 K C 0.281 176.594 176.600 -0.479 0.000 1.000 45 K CA 0.777 56.959 56.287 -0.175 0.000 1.012 45 K CB 0.593 33.001 32.500 -0.153 0.000 0.903 45 K HN 0.928 nan 8.250 nan 0.000 0.485 46 A N 3.307 125.677 122.820 -0.750 0.000 1.997 46 A HA 0.434 4.754 4.320 0.000 0.000 0.198 46 A C 0.629 177.514 177.584 -1.165 0.000 1.449 46 A CA 0.884 52.013 52.037 -1.513 0.000 0.908 46 A CB 0.395 18.586 19.000 -1.348 0.000 0.984 46 A HN 0.896 nan 8.150 nan 0.000 0.487 47 G N -1.562 106.690 108.800 -0.914 0.000 2.333 47 G HA2 0.440 4.400 3.960 0.000 0.000 0.288 47 G HA3 0.440 4.400 3.960 0.000 0.000 0.288 47 G C -1.365 173.341 174.900 -0.324 0.000 1.286 47 G CA -0.513 44.239 45.100 -0.581 0.000 0.865 47 G HN 0.214 nan 8.290 nan 0.000 0.506 48 M N 0.647 120.243 119.600 -0.006 0.000 2.591 48 M HA 0.725 5.205 4.480 0.000 0.000 0.306 48 M C -0.018 176.406 176.300 0.208 0.000 1.190 48 M CA -0.647 54.698 55.300 0.074 0.000 0.889 48 M CB 2.739 35.364 32.600 0.041 0.000 1.728 48 M HN 1.078 nan 8.290 nan 0.000 0.458 49 T N -2.536 112.114 114.554 0.161 0.000 2.711 49 T HA 0.600 4.950 4.350 0.000 0.000 0.302 49 T C -1.310 173.495 174.700 0.175 0.000 1.373 49 T CA -1.035 61.168 62.100 0.172 0.000 1.000 49 T CB 1.632 70.541 68.868 0.069 0.000 1.483 49 T HN 0.797 nan 8.240 nan 0.000 0.499 50 H N -1.003 118.051 119.070 -0.027 0.000 2.771 50 H HA 0.886 5.442 4.556 0.000 0.000 0.367 50 H C -1.253 174.030 175.328 -0.075 0.000 1.172 50 H CA -1.346 54.685 56.048 -0.028 0.000 1.186 50 H CB 1.337 31.099 29.762 -0.001 0.000 1.790 50 H HN 0.704 nan 8.280 nan 0.000 0.556 51 V N 1.221 121.125 119.914 -0.016 0.000 3.007 51 V HA 0.451 4.571 4.120 0.000 0.000 0.311 51 V C -1.079 175.030 176.094 0.024 0.000 1.120 51 V CA -0.760 61.479 62.300 -0.100 0.000 0.980 51 V CB 2.205 33.993 31.823 -0.058 0.000 1.033 51 V HN 0.650 nan 8.190 nan 0.000 0.429 52 V N 6.582 126.528 119.914 0.054 0.000 2.439 52 V HA 0.556 4.676 4.120 0.000 0.000 0.282 52 V C -0.319 175.823 176.094 0.079 0.000 1.039 52 V CA -0.391 61.976 62.300 0.112 0.000 0.913 52 V CB 1.166 33.093 31.823 0.174 0.000 0.983 52 V HN 0.669 nan 8.190 nan 0.000 0.460 53 L N 4.576 125.839 121.223 0.067 0.000 2.301 53 L HA 0.632 4.972 4.340 0.000 0.000 0.264 53 L C -0.206 176.691 176.870 0.046 0.000 1.016 53 L CA -0.543 54.326 54.840 0.050 0.000 0.821 53 L CB 2.227 44.310 42.059 0.041 0.000 1.346 53 L HN 0.365 nan 8.230 nan 0.000 0.429 54 V N 2.007 121.943 119.914 0.037 0.000 2.383 54 V HA 0.267 4.387 4.120 0.000 0.000 0.275 54 V C 0.406 176.518 176.094 0.030 0.000 1.036 54 V CA -0.944 61.376 62.300 0.032 0.000 0.889 54 V CB 0.977 32.815 31.823 0.026 0.000 0.985 54 V HN 0.699 nan 8.190 nan 0.000 0.459 55 N N 4.171 122.889 118.700 0.031 0.000 2.256 55 N HA -0.124 4.616 4.740 0.000 0.000 0.277 55 N C 0.789 176.316 175.510 0.028 0.000 1.362 55 N CA 0.552 53.621 53.050 0.031 0.000 0.861 55 N CB 0.551 39.056 38.487 0.030 0.000 1.136 55 N HN 0.803 nan 8.380 nan 0.000 0.492 56 D N 2.628 123.047 120.400 0.030 0.000 2.301 56 D HA -0.075 4.565 4.640 0.000 0.000 0.206 56 D C -0.184 176.136 176.300 0.033 0.000 0.979 56 D CA 0.188 54.204 54.000 0.028 0.000 0.874 56 D CB 0.294 41.109 40.800 0.024 0.000 0.968 56 D HN 0.649 nan 8.370 nan 0.000 0.510 57 E N 1.910 122.134 120.200 0.040 0.000 2.383 57 E HA -0.024 4.326 4.350 0.000 0.000 0.257 57 E C -1.498 175.122 176.600 0.033 0.000 1.079 57 E CA -1.234 55.191 56.400 0.043 0.000 0.934 57 E CB 1.257 30.984 29.700 0.046 0.000 0.978 57 E HN 0.143 nan 8.360 nan 0.000 0.462 58 P HA -0.150 nan 4.420 nan 0.000 0.222 58 P C 0.145 177.459 177.300 0.022 0.000 1.147 58 P CA 1.041 64.156 63.100 0.024 0.000 0.790 58 P CB 0.363 32.077 31.700 0.024 0.000 0.780 59 N N -0.619 118.095 118.700 0.024 0.000 2.280 59 N HA 0.008 4.748 4.740 0.000 0.000 0.192 59 N C 0.575 176.096 175.510 0.020 0.000 1.109 59 N CA 0.234 53.296 53.050 0.020 0.000 0.855 59 N CB 0.204 38.703 38.487 0.019 0.000 0.974 59 N HN 0.094 nan 8.380 nan 0.000 0.482 60 S N 1.706 117.419 115.700 0.023 0.000 2.513 60 S HA 0.279 4.749 4.470 0.000 0.000 0.276 60 S C -1.765 172.847 174.600 0.019 0.000 1.254 60 S CA -1.300 56.913 58.200 0.022 0.000 1.053 60 S CB 1.454 64.669 63.200 0.026 0.000 0.958 60 S HN -0.107 nan 8.310 nan 0.000 0.491 61 P HA 0.050 nan 4.420 nan 0.000 0.231 61 P C 0.421 177.730 177.300 0.016 0.000 1.158 61 P CA 0.765 63.874 63.100 0.015 0.000 0.763 61 P CB 0.096 31.804 31.700 0.014 0.000 0.805 62 R N -0.480 120.031 120.500 0.019 0.000 2.437 62 R HA 0.094 4.434 4.340 0.000 0.000 0.257 62 R C 0.408 176.720 176.300 0.021 0.000 0.927 62 R CA -0.191 55.921 56.100 0.020 0.000 1.078 62 R CB -0.007 30.307 30.300 0.022 0.000 1.161 62 R HN 0.330 nan 8.270 nan 0.000 0.529 63 E N 0.673 120.886 120.200 0.021 0.000 2.694 63 E HA -0.029 4.321 4.350 0.000 0.000 0.250 63 E C 0.769 177.380 176.600 0.019 0.000 0.963 63 E CA 1.034 57.447 56.400 0.022 0.000 0.949 63 E CB 0.240 29.952 29.700 0.021 0.000 0.911 63 E HN 0.290 nan 8.360 nan 0.000 0.500 64 G N 3.475 112.287 108.800 0.021 0.000 2.238 64 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 64 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 64 G C 0.261 175.173 174.900 0.020 0.000 0.996 64 G CA 0.108 45.219 45.100 0.019 0.000 0.632 64 G HN 0.516 nan 8.290 nan 0.000 0.503 65 M N 1.049 120.662 119.600 0.022 0.000 2.283 65 M HA 0.440 4.920 4.480 0.000 0.000 0.314 65 M C 0.596 176.913 176.300 0.030 0.000 1.153 65 M CA -0.635 54.679 55.300 0.024 0.000 1.084 65 M CB 0.498 33.111 32.600 0.023 0.000 1.468 65 M HN 0.037 nan 8.290 nan 0.000 0.474 66 E N 1.702 121.921 120.200 0.032 0.000 2.425 66 E HA 0.111 4.461 4.350 0.000 0.000 0.258 66 E C -0.838 175.789 176.600 0.046 0.000 1.151 66 E CA 0.417 56.842 56.400 0.041 0.000 0.958 66 E CB 0.647 30.371 29.700 0.041 0.000 0.968 66 E HN 0.491 nan 8.360 nan 0.000 0.451 67 E N -0.001 120.234 120.200 0.058 0.000 2.647 67 E HA 0.110 4.460 4.350 0.000 0.000 0.320 67 E C -1.585 175.061 176.600 0.077 0.000 0.951 67 E CA -0.176 56.260 56.400 0.059 0.000 0.809 67 E CB 1.032 30.762 29.700 0.050 0.000 1.295 67 E HN 0.271 nan 8.360 nan 0.000 0.407 68 T N 2.224 116.830 114.554 0.086 0.000 2.832 68 T HA 0.438 4.788 4.350 0.000 0.000 0.296 68 T C -0.432 174.324 174.700 0.094 0.000 0.968 68 T CA -0.335 61.836 62.100 0.118 0.000 1.107 68 T CB 1.027 69.972 68.868 0.130 0.000 0.916 68 T HN 0.164 nan 8.240 nan 0.000 0.517 69 V N 5.902 125.881 119.914 0.108 0.000 2.760 69 V HA 0.404 4.524 4.120 0.000 0.000 0.309 69 V C -2.473 173.681 176.094 0.100 0.000 1.077 69 V CA -2.224 60.126 62.300 0.082 0.000 0.910 69 V CB 2.211 34.072 31.823 0.064 0.000 1.008 69 V HN 0.665 nan 8.190 nan 0.000 0.424 70 P HA 0.477 nan 4.420 nan 0.000 0.279 70 P C -1.234 176.102 177.300 0.060 0.000 1.239 70 P CA -0.227 62.917 63.100 0.075 0.000 0.789 70 P CB 1.122 32.846 31.700 0.040 0.000 0.933 71 V N 2.339 122.287 119.914 0.058 0.000 2.808 71 V HA 0.367 4.487 4.120 0.000 0.000 0.308 71 V C -0.269 175.834 176.094 0.015 0.000 1.099 71 V CA -0.459 61.862 62.300 0.035 0.000 0.920 71 V CB 2.520 34.361 31.823 0.030 0.000 1.014 71 V HN 0.412 nan 8.190 nan 0.000 0.425 72 T N 3.455 118.007 114.554 -0.005 0.000 2.749 72 T HA 0.484 4.834 4.350 0.000 0.000 0.287 72 T C -0.183 174.474 174.700 -0.070 0.000 0.970 72 T CA -0.288 61.780 62.100 -0.054 0.000 0.980 72 T CB 1.366 70.199 68.868 -0.058 0.000 0.924 72 T HN 0.379 nan 8.240 nan 0.000 0.456 73 V N 5.663 125.474 119.914 -0.172 0.000 2.488 73 V HA 0.400 4.520 4.120 0.000 0.000 0.277 73 V C 0.131 176.107 176.094 -0.197 0.000 1.046 73 V CA -0.328 61.858 62.300 -0.190 0.000 0.986 73 V CB 0.494 32.112 31.823 -0.342 0.000 0.989 73 V HN 0.763 nan 8.190 nan 0.000 0.475 74 I N 4.111 124.668 120.570 -0.021 0.000 2.499 74 I HA 0.353 4.523 4.170 0.000 0.000 0.288 74 I C 0.039 176.241 176.117 0.142 0.000 1.048 74 I CA -0.534 60.791 61.300 0.041 0.000 1.062 74 I CB 2.114 40.225 38.000 0.185 0.000 1.238 74 I HN 0.582 nan 8.210 nan 0.000 0.426 75 E N 4.809 125.097 120.200 0.147 0.000 2.166 75 E HA 0.134 4.484 4.350 0.000 0.000 0.279 75 E C -0.101 176.656 176.600 0.263 0.000 1.095 75 E CA -0.032 56.505 56.400 0.228 0.000 0.888 75 E CB 0.681 30.534 29.700 0.255 0.000 1.041 75 E HN 0.559 nan 8.360 nan 0.000 0.414 76 T N 0.853 115.552 114.554 0.242 0.000 3.377 76 T HA 0.324 4.674 4.350 0.000 0.000 0.270 76 T C -2.513 172.367 174.700 0.300 0.000 1.586 76 T CA -2.128 60.147 62.100 0.293 0.000 1.487 76 T CB 0.319 69.336 68.868 0.248 0.000 0.994 76 T HN 0.089 nan 8.240 nan 0.000 0.689 77 P HA 0.286 nan 4.420 nan 0.000 0.274 77 P C -2.535 174.897 177.300 0.221 0.000 1.264 77 P CA -1.231 61.970 63.100 0.169 0.000 0.795 77 P CB -0.391 31.383 31.700 0.123 0.000 1.064 78 P HA 0.181 nan 4.420 nan 0.000 0.271 78 P C -0.311 176.964 177.300 -0.040 0.000 1.218 78 P CA 0.646 63.816 63.100 0.117 0.000 0.780 78 P CB 0.349 32.069 31.700 0.033 0.000 0.901 79 M N 1.873 121.345 119.600 -0.213 0.000 2.861 79 M HA 0.536 5.016 4.480 0.000 0.000 0.294 79 M C 0.103 176.249 176.300 -0.255 0.000 1.185 79 M CA -0.733 54.337 55.300 -0.384 0.000 0.809 79 M CB 1.784 34.041 32.600 -0.572 0.000 1.722 79 M HN 0.110 nan 8.290 nan 0.000 0.496 80 R N 0.189 120.586 120.500 -0.171 0.000 2.510 80 R HA 0.505 4.845 4.340 0.000 0.000 0.294 80 R C -1.303 175.047 176.300 0.083 0.000 1.056 80 R CA -0.553 55.559 56.100 0.021 0.000 0.918 80 R CB 1.797 32.036 30.300 -0.102 0.000 1.187 80 R HN 0.795 nan 8.270 nan 0.000 0.437 81 A N 3.075 125.958 122.820 0.104 0.000 2.457 81 A HA 0.200 4.520 4.320 0.000 0.000 0.298 81 A C 0.984 178.537 177.584 -0.053 0.000 1.288 81 A CA -0.339 51.665 52.037 -0.055 0.000 0.956 81 A CB 0.189 19.049 19.000 -0.234 0.000 1.135 81 A HN 0.567 nan 8.150 nan 0.000 0.535 82 V N 1.472 121.368 119.914 -0.031 0.000 3.623 82 V HA 0.365 4.485 4.120 0.000 0.000 0.271 82 V C 1.040 176.908 176.094 -0.377 0.000 1.248 82 V CA 1.436 63.725 62.300 -0.019 0.000 1.156 82 V CB -1.526 30.445 31.823 0.248 0.000 0.870 82 V HN 1.145 nan 8.190 nan 0.000 0.453 83 A N 0.115 122.624 122.820 -0.519 0.000 2.583 83 A HA 0.619 4.939 4.320 0.000 0.000 0.292 83 A C -1.866 175.454 177.584 -0.439 0.000 1.045 83 A CA -0.373 51.228 52.037 -0.727 0.000 0.672 83 A CB 1.358 19.269 19.000 -1.815 0.000 1.283 83 A HN -0.004 nan 8.150 nan 0.000 0.419 84 L N 1.783 122.815 121.223 -0.319 0.000 2.316 84 L HA 0.655 4.995 4.340 0.000 0.000 0.280 84 L C -0.031 176.752 176.870 -0.145 0.000 1.006 84 L CA -0.287 54.437 54.840 -0.193 0.000 0.836 84 L CB 0.949 42.926 42.059 -0.137 0.000 1.221 84 L HN 0.964 nan 8.230 nan 0.000 0.418 85 R N 4.340 124.766 120.500 -0.124 0.000 2.349 85 R HA 0.758 5.098 4.340 0.000 0.000 0.299 85 R C -0.989 175.258 176.300 -0.088 0.000 1.027 85 R CA -0.252 55.781 56.100 -0.112 0.000 0.958 85 R CB 1.439 31.668 30.300 -0.118 0.000 1.047 85 R HN 0.802 nan 8.270 nan 0.000 0.468 86 A N 4.195 126.935 122.820 -0.133 0.000 2.342 86 A HA 0.507 4.827 4.320 0.000 0.000 0.323 86 A C -1.673 175.814 177.584 -0.161 0.000 1.125 86 A CA -0.591 51.409 52.037 -0.061 0.000 0.785 86 A CB 0.782 19.770 19.000 -0.021 0.000 1.221 86 A HN 0.722 nan 8.150 nan 0.000 0.463 87 Y N 0.542 120.849 120.300 0.010 0.000 2.457 87 Y HA 0.499 5.049 4.550 0.000 0.000 0.333 87 Y C 0.619 176.538 175.900 0.032 0.000 1.119 87 Y CA -0.397 57.719 58.100 0.028 0.000 1.143 87 Y CB 1.771 40.249 38.460 0.030 0.000 1.230 87 Y HN 0.799 nan 8.280 nan 0.000 0.469 88 E N 0.650 120.967 120.200 0.195 0.000 2.238 88 E HA 0.376 4.726 4.350 0.000 0.000 0.267 88 E C -1.642 175.039 176.600 0.136 0.000 0.887 88 E CA -1.097 55.384 56.400 0.134 0.000 0.769 88 E CB 1.507 31.264 29.700 0.095 0.000 1.187 88 E HN 0.368 nan 8.360 nan 0.000 0.416 89 D N 2.562 123.025 120.400 0.105 0.000 2.351 89 D HA 0.204 4.844 4.640 0.000 0.000 0.251 89 D C -0.142 176.209 176.300 0.086 0.000 1.137 89 D CA 0.317 54.370 54.000 0.088 0.000 0.879 89 D CB 1.601 42.439 40.800 0.063 0.000 1.181 89 D HN 0.629 nan 8.370 nan 0.000 0.448 90 T N -1.397 113.212 114.554 0.092 0.000 2.841 90 T HA 0.442 4.792 4.350 0.000 0.000 0.296 90 T C -2.322 172.404 174.700 0.043 0.000 1.166 90 T CA -1.656 60.507 62.100 0.104 0.000 1.007 90 T CB 1.729 70.709 68.868 0.188 0.000 1.253 90 T HN -0.146 nan 8.240 nan 0.000 0.511 91 P HA 0.075 nan 4.420 nan 0.000 0.226 91 P C -0.233 176.718 177.300 -0.581 0.000 1.146 91 P CA 0.879 63.789 63.100 -0.317 0.000 0.773 91 P CB -0.222 31.224 31.700 -0.423 0.000 0.772 92 Y N -1.480 118.841 120.300 0.034 0.000 2.720 92 Y HA 0.494 5.044 4.550 0.000 0.000 0.268 92 Y C 1.547 177.472 175.900 0.042 0.000 1.142 92 Y CA 0.019 58.140 58.100 0.035 0.000 1.193 92 Y CB 0.011 38.493 38.460 0.036 0.000 1.176 92 Y HN -0.064 nan 8.280 nan 0.000 0.542 93 G N 0.475 109.335 108.800 0.098 0.000 2.545 93 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 93 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 93 G C -0.761 174.210 174.900 0.119 0.000 1.314 93 G CA -1.027 44.128 45.100 0.091 0.000 0.906 93 G HN 0.170 nan 8.290 nan 0.000 0.563 94 Q N 0.212 120.081 119.800 0.115 0.000 2.230 94 Q HA 0.667 5.007 4.340 0.000 0.000 0.248 94 Q C 0.223 176.377 176.000 0.256 0.000 0.915 94 Q CA -0.181 55.722 55.803 0.167 0.000 0.900 94 Q CB 1.372 30.162 28.738 0.086 0.000 1.229 94 Q HN 0.522 nan 8.270 nan 0.000 0.439 95 R N 1.931 122.616 120.500 0.309 0.000 2.604 95 R HA 0.400 4.740 4.340 0.000 0.000 0.281 95 R C -2.770 173.614 176.300 0.140 0.000 1.020 95 R CA -2.244 54.001 56.100 0.242 0.000 0.899 95 R CB 1.754 32.137 30.300 0.139 0.000 1.205 95 R HN 0.383 nan 8.270 nan 0.000 0.450 96 P HA 0.005 nan 4.420 nan 0.000 0.267 96 P C 0.111 177.311 177.300 -0.167 0.000 1.205 96 P CA 0.187 63.038 63.100 -0.416 0.000 0.765 96 P CB 0.764 32.268 31.700 -0.327 0.000 0.828 97 L N 2.567 123.693 121.223 -0.160 0.000 2.194 97 L HA 0.132 4.472 4.340 0.000 0.000 0.197 97 L C 0.524 177.376 176.870 -0.030 0.000 1.106 97 L CA 1.527 56.337 54.840 -0.050 0.000 0.785 97 L CB 0.143 42.191 42.059 -0.018 0.000 0.960 97 L HN 0.425 nan 8.230 nan 0.000 0.465 98 T N -2.044 112.491 114.554 -0.031 0.000 2.671 98 T HA 0.452 4.802 4.350 0.000 0.000 0.300 98 T C -1.507 173.216 174.700 0.038 0.000 1.238 98 T CA -0.799 61.319 62.100 0.030 0.000 1.020 98 T CB 2.316 71.222 68.868 0.064 0.000 1.503 98 T HN 0.030 nan 8.240 nan 0.000 0.497 99 E N -0.114 120.170 120.200 0.140 0.000 2.356 99 E HA 0.622 4.972 4.350 0.000 0.000 0.275 99 E C -1.618 175.163 176.600 0.301 0.000 0.904 99 E CA -0.890 55.602 56.400 0.153 0.000 0.757 99 E CB 2.755 32.593 29.700 0.231 0.000 1.232 99 E HN 0.329 nan 8.360 nan 0.000 0.442 100 V N 2.467 122.477 119.914 0.159 0.000 2.357 100 V HA 0.391 4.511 4.120 0.000 0.000 0.284 100 V C -0.961 175.221 176.094 0.146 0.000 1.018 100 V CA -0.674 61.797 62.300 0.286 0.000 0.841 100 V CB 0.239 32.128 31.823 0.110 0.000 0.991 100 V HN 0.595 nan 8.190 nan 0.000 0.437 101 W N 2.638 124.093 121.300 0.258 0.000 2.630 101 W HA 0.731 5.391 4.660 0.000 0.000 0.365 101 W C 0.862 177.485 176.519 0.174 0.000 1.270 101 W CA -0.272 57.153 57.345 0.133 0.000 1.291 101 W CB 1.396 30.828 29.460 -0.047 0.000 1.440 101 W HN 0.629 nan 8.180 nan 0.000 0.652 102 T N -3.031 111.739 114.554 0.361 0.000 2.797 102 T HA 0.396 4.746 4.350 0.000 0.000 0.267 102 T C -0.116 174.491 174.700 -0.156 0.000 0.986 102 T CA -0.445 61.692 62.100 0.062 0.000 0.999 102 T CB 1.307 70.124 68.868 -0.084 0.000 1.508 102 T HN 0.442 nan 8.240 nan 0.000 0.595 103 D N -0.910 119.247 120.400 -0.405 0.000 2.448 103 D HA 0.111 4.751 4.640 0.000 0.000 0.256 103 D C -0.113 175.744 176.300 -0.737 0.000 1.108 103 D CA -0.041 53.669 54.000 -0.483 0.000 0.848 103 D CB 0.579 41.301 40.800 -0.129 0.000 1.281 103 D HN 0.616 nan 8.370 nan 0.000 0.509 104 E N 0.952 120.809 120.200 -0.572 0.000 2.052 104 E HA 0.306 4.656 4.350 0.000 0.000 0.283 104 E C -0.815 175.562 176.600 -0.372 0.000 1.071 104 E CA -0.017 56.184 56.400 -0.331 0.000 0.851 104 E CB 0.554 30.176 29.700 -0.131 0.000 1.066 104 E HN 0.056 nan 8.360 nan 0.000 0.396 105 F N 0.982 121.010 119.950 0.130 0.000 2.492 105 F HA 0.183 4.710 4.527 0.000 0.000 0.327 105 F C 0.844 176.742 175.800 0.163 0.000 1.079 105 F CA -1.154 56.943 58.000 0.162 0.000 0.967 105 F CB 1.192 40.264 39.000 0.121 0.000 1.169 105 F HN 0.432 nan 8.300 nan 0.000 0.472 106 H N 1.739 121.017 119.070 0.347 0.000 2.886 106 H HA -0.025 4.531 4.556 0.000 0.000 0.329 106 H C 1.271 176.697 175.328 0.163 0.000 1.044 106 H CA 0.597 56.787 56.048 0.236 0.000 1.456 106 H CB 1.433 31.375 29.762 0.300 0.000 1.464 106 H HN 0.907 nan 8.280 nan 0.000 0.573 107 S N 3.254 118.703 115.700 -0.417 0.000 2.432 107 S HA -0.259 4.211 4.470 0.000 0.000 0.243 107 S C 0.839 175.301 174.600 -0.230 0.000 1.069 107 S CA 1.989 60.012 58.200 -0.294 0.000 1.047 107 S CB -0.120 62.902 63.200 -0.297 0.000 0.854 107 S HN 0.830 nan 8.310 nan 0.000 0.474 108 E N -0.076 119.947 120.200 -0.294 0.000 2.685 108 E HA 0.340 4.690 4.350 0.000 0.000 0.208 108 E C 0.664 177.273 176.600 0.016 0.000 0.996 108 E CA -0.234 56.127 56.400 -0.065 0.000 1.054 108 E CB 0.554 30.248 29.700 -0.010 0.000 1.075 108 E HN 0.352 nan 8.360 nan 0.000 0.460 109 L N 1.775 122.997 121.223 -0.002 0.000 2.376 109 L HA -0.065 4.275 4.340 0.000 0.000 0.219 109 L C 1.517 178.321 176.870 -0.110 0.000 1.133 109 L CA 1.513 56.298 54.840 -0.091 0.000 0.816 109 L CB 0.040 42.023 42.059 -0.127 0.000 0.933 109 L HN 0.142 nan 8.230 nan 0.000 0.449 110 D N -1.426 118.917 120.400 -0.095 0.000 2.352 110 D HA -0.150 4.490 4.640 0.000 0.000 0.232 110 D C 1.618 177.878 176.300 -0.067 0.000 1.055 110 D CA 0.204 54.143 54.000 -0.102 0.000 0.891 110 D CB -0.175 40.567 40.800 -0.097 0.000 0.897 110 D HN 0.378 nan 8.370 nan 0.000 0.529 111 R N -0.421 120.051 120.500 -0.046 0.000 2.276 111 R HA 0.112 4.452 4.340 0.000 0.000 0.196 111 R C 1.100 177.386 176.300 -0.024 0.000 0.961 111 R CA 0.709 56.794 56.100 -0.026 0.000 1.024 111 R CB 0.474 30.771 30.300 -0.005 0.000 0.940 111 R HN 0.142 nan 8.270 nan 0.000 0.480 112 T N -0.507 114.025 114.554 -0.036 0.000 3.176 112 T HA 0.269 4.619 4.350 0.000 0.000 0.259 112 T C 0.430 175.104 174.700 -0.043 0.000 0.978 112 T CA 0.030 62.115 62.100 -0.026 0.000 1.050 112 T CB 0.445 69.306 68.868 -0.012 0.000 1.136 112 T HN -0.093 nan 8.240 nan 0.000 0.465 113 L N 1.449 122.627 121.223 -0.075 0.000 2.365 113 L HA 0.566 4.906 4.340 0.000 0.000 0.267 113 L C -0.619 176.160 176.870 -0.151 0.000 1.033 113 L CA -1.049 53.727 54.840 -0.106 0.000 0.802 113 L CB 0.792 42.776 42.059 -0.124 0.000 1.267 113 L HN -0.026 nan 8.230 nan 0.000 0.457 114 D N 1.465 121.758 120.400 -0.178 0.000 2.500 114 D HA 0.213 4.853 4.640 0.000 0.000 0.219 114 D C -0.274 175.851 176.300 -0.292 0.000 1.137 114 D CA -0.135 53.752 54.000 -0.189 0.000 0.946 114 D CB 1.072 41.778 40.800 -0.156 0.000 1.022 114 D HN 0.075 nan 8.370 nan 0.000 0.518 115 V N 3.461 123.171 119.914 -0.340 0.000 2.752 115 V HA -0.040 4.080 4.120 0.000 0.000 0.306 115 V C -1.752 174.068 176.094 -0.457 0.000 1.099 115 V CA -0.780 61.194 62.300 -0.544 0.000 1.240 115 V CB -0.276 31.178 31.823 -0.615 0.000 0.887 115 V HN 0.330 nan 8.190 nan 0.000 0.499 116 P HA 0.202 nan 4.420 nan 0.000 0.271 116 P C 0.299 177.564 177.300 -0.059 0.000 1.220 116 P CA -0.009 62.908 63.100 -0.305 0.000 0.768 116 P CB 0.571 32.039 31.700 -0.388 0.000 0.848 117 E N 0.673 120.853 120.200 -0.034 0.000 2.413 117 E HA 0.071 4.421 4.350 0.000 0.000 0.203 117 E C -0.337 176.298 176.600 0.058 0.000 0.957 117 E CA 0.309 56.729 56.400 0.034 0.000 0.950 117 E CB 0.456 30.156 29.700 0.001 0.000 0.957 117 E HN 0.486 nan 8.360 nan 0.000 0.497 118 D N 0.242 120.670 120.400 0.047 0.000 2.479 118 D HA 0.206 4.846 4.640 0.000 0.000 0.246 118 D C -1.463 174.909 176.300 0.120 0.000 1.336 118 D CA -0.287 53.755 54.000 0.069 0.000 0.967 118 D CB 1.451 42.272 40.800 0.035 0.000 1.275 118 D HN 0.020 nan 8.370 nan 0.000 0.577 119 H N 0.504 119.589 119.070 0.025 0.000 2.806 119 H HA 0.272 4.828 4.556 0.000 0.000 0.367 119 H C -1.573 173.787 175.328 0.054 0.000 1.136 119 H CA -0.603 55.466 56.048 0.036 0.000 1.178 119 H CB 1.884 31.686 29.762 0.067 0.000 1.718 119 H HN 0.054 nan 8.280 nan 0.000 0.540 120 D N 5.457 125.598 120.400 -0.431 0.000 2.493 120 D HA 0.201 4.841 4.640 0.000 0.000 0.235 120 D C -1.866 174.116 176.300 -0.529 0.000 1.117 120 D CA -2.042 51.752 54.000 -0.343 0.000 0.930 120 D CB 1.253 41.956 40.800 -0.161 0.000 1.010 120 D HN 0.403 nan 8.370 nan 0.000 0.514 121 P HA -0.132 nan 4.420 nan 0.000 0.215 121 P C 0.553 177.795 177.300 -0.097 0.000 1.157 121 P CA 1.204 64.178 63.100 -0.209 0.000 0.874 121 P CB 0.445 32.128 31.700 -0.028 0.000 0.790 122 D N -0.494 119.860 120.400 -0.078 0.000 2.097 122 D HA -0.146 4.494 4.640 0.000 0.000 0.195 122 D C 2.096 178.375 176.300 -0.035 0.000 0.989 122 D CA 1.541 55.517 54.000 -0.039 0.000 0.827 122 D CB -0.946 39.836 40.800 -0.030 0.000 0.966 122 D HN 0.036 nan 8.370 nan 0.000 0.456 123 A N 1.060 123.849 122.820 -0.052 0.000 1.892 123 A HA -0.162 4.158 4.320 0.000 0.000 0.218 123 A C 2.288 179.866 177.584 -0.010 0.000 1.188 123 A CA 2.411 54.430 52.037 -0.030 0.000 0.631 123 A CB -1.143 17.834 19.000 -0.038 0.000 0.822 123 A HN 0.259 nan 8.150 nan 0.000 0.447 124 A N -0.574 122.236 122.820 -0.016 0.000 1.865 124 A HA -0.228 4.092 4.320 0.000 0.000 0.217 124 A C 2.060 179.663 177.584 0.033 0.000 1.191 124 A CA 1.940 54.000 52.037 0.037 0.000 0.623 124 A CB -0.706 18.353 19.000 0.099 0.000 0.826 124 A HN 0.677 nan 8.150 nan 0.000 0.444 125 E N -0.483 119.730 120.200 0.021 0.000 2.118 125 E HA -0.266 4.084 4.350 0.000 0.000 0.195 125 E C 2.024 178.637 176.600 0.022 0.000 0.992 125 E CA 1.465 57.877 56.400 0.020 0.000 0.804 125 E CB -0.126 29.581 29.700 0.012 0.000 0.741 125 E HN 0.770 nan 8.360 nan 0.000 0.458 126 E N 0.319 120.528 120.200 0.015 0.000 2.028 126 E HA -0.281 4.069 4.350 0.000 0.000 0.191 126 E C 2.205 178.820 176.600 0.025 0.000 0.988 126 E CA 1.314 57.724 56.400 0.017 0.000 0.799 126 E CB -0.106 29.599 29.700 0.009 0.000 0.755 126 E HN 0.275 nan 8.360 nan 0.000 0.447 127 Q N 0.482 120.297 119.800 0.025 0.000 2.133 127 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 127 Q C 2.159 178.183 176.000 0.039 0.000 0.991 127 Q CA 2.090 57.911 55.803 0.030 0.000 0.867 127 Q CB -0.168 28.588 28.738 0.030 0.000 0.911 127 Q HN 0.409 nan 8.270 nan 0.000 0.417 128 I N -0.050 120.545 120.570 0.040 0.000 2.202 128 I HA -0.282 3.888 4.170 0.000 0.000 0.242 128 I C 2.458 178.622 176.117 0.078 0.000 1.091 128 I CA 1.303 62.632 61.300 0.048 0.000 1.368 128 I CB -0.314 37.706 38.000 0.033 0.000 1.058 128 I HN 0.224 nan 8.210 nan 0.000 0.410 129 R N 0.644 121.188 120.500 0.073 0.000 2.120 129 R HA -0.145 4.195 4.340 0.000 0.000 0.234 129 R C 1.754 178.103 176.300 0.082 0.000 1.123 129 R CA 1.289 57.450 56.100 0.101 0.000 0.975 129 R CB -0.394 29.947 30.300 0.069 0.000 0.866 129 R HN 0.438 nan 8.270 nan 0.000 0.446 130 D N 0.952 121.384 120.400 0.053 0.000 2.117 130 D HA -0.094 4.546 4.640 0.000 0.000 0.198 130 D C 1.912 178.240 176.300 0.046 0.000 0.982 130 D CA 1.377 55.397 54.000 0.034 0.000 0.828 130 D CB -0.155 40.661 40.800 0.026 0.000 0.967 130 D HN 0.205 nan 8.370 nan 0.000 0.464 131 A N 0.932 123.793 122.820 0.067 0.000 1.883 131 A HA -0.257 4.063 4.320 0.000 0.000 0.217 131 A C 2.075 179.731 177.584 0.120 0.000 1.186 131 A CA 1.994 54.078 52.037 0.079 0.000 0.624 131 A CB -0.957 18.090 19.000 0.079 0.000 0.822 131 A HN 0.276 nan 8.150 nan 0.000 0.444 132 H N 0.074 119.155 119.070 0.019 0.000 2.421 132 H HA -0.041 4.515 4.556 0.000 0.000 0.298 132 H C 1.844 177.180 175.328 0.013 0.000 1.087 132 H CA 1.889 57.947 56.048 0.017 0.000 1.330 132 H CB -0.222 29.548 29.762 0.014 0.000 1.388 132 H HN 0.646 nan 8.280 nan 0.000 0.526 133 E N -0.327 119.815 120.200 -0.096 0.000 2.077 133 E HA -0.114 4.236 4.350 0.000 0.000 0.193 133 E C 2.187 178.736 176.600 -0.085 0.000 0.989 133 E CA 0.912 57.222 56.400 -0.151 0.000 0.800 133 E CB -0.125 29.532 29.700 -0.072 0.000 0.746 133 E HN 0.582 nan 8.360 nan 0.000 0.452 134 A N 0.253 123.060 122.820 -0.022 0.000 2.168 134 A HA 0.132 4.452 4.320 0.000 0.000 0.215 134 A C 1.722 179.314 177.584 0.014 0.000 1.152 134 A CA 0.971 53.008 52.037 0.000 0.000 0.716 134 A CB -0.361 18.650 19.000 0.019 0.000 0.794 134 A HN 0.352 nan 8.150 nan 0.000 0.465 135 G N -0.582 108.238 108.800 0.032 0.000 2.182 135 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 135 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 135 G C 0.034 174.981 174.900 0.078 0.000 1.042 135 G CA 0.426 45.566 45.100 0.067 0.000 0.775 135 G HN 0.502 nan 8.290 nan 0.000 0.501 136 D N -0.785 119.666 120.400 0.085 0.000 2.433 136 D HA 0.126 4.766 4.640 0.000 0.000 0.211 136 D C 1.055 177.409 176.300 0.090 0.000 1.114 136 D CA -0.362 53.684 54.000 0.077 0.000 0.837 136 D CB 0.717 41.557 40.800 0.067 0.000 0.984 136 D HN 0.407 nan 8.370 nan 0.000 0.505 137 L N 2.024 123.313 121.223 0.109 0.000 2.418 137 L HA 0.369 4.709 4.340 0.000 0.000 0.274 137 L C 0.617 177.530 176.870 0.071 0.000 1.135 137 L CA 0.126 55.020 54.840 0.090 0.000 0.870 137 L CB 0.769 42.873 42.059 0.074 0.000 1.154 137 L HN -0.094 nan 8.230 nan 0.000 0.462 138 G N 3.707 112.563 108.800 0.093 0.000 2.488 138 G HA2 0.315 4.275 3.960 0.000 0.000 0.318 138 G HA3 0.315 4.275 3.960 0.000 0.000 0.318 138 G C -0.678 174.263 174.900 0.068 0.000 1.188 138 G CA -0.284 44.866 45.100 0.084 0.000 0.944 138 G HN 0.864 nan 8.290 nan 0.000 0.495 139 D N -1.071 119.336 120.400 0.011 0.000 2.404 139 D HA -0.091 4.549 4.640 0.000 0.000 0.229 139 D C -0.304 176.016 176.300 0.033 0.000 1.292 139 D CA 0.595 54.579 54.000 -0.027 0.000 0.887 139 D CB 0.410 41.153 40.800 -0.095 0.000 1.246 139 D HN 0.180 nan 8.370 nan 0.000 0.524 140 L N 0.057 121.261 121.223 -0.031 0.000 2.381 140 L HA 0.527 4.867 4.340 0.000 0.000 0.274 140 L C 0.299 177.119 176.870 -0.084 0.000 0.988 140 L CA -0.835 53.997 54.840 -0.013 0.000 0.824 140 L CB 1.745 43.771 42.059 -0.055 0.000 1.263 140 L HN 0.330 nan 8.230 nan 0.000 0.410 141 R N 3.546 124.031 120.500 -0.025 0.000 2.837 141 R HA 0.781 5.121 4.340 0.000 0.000 0.271 141 R C -1.389 174.856 176.300 -0.093 0.000 0.993 141 R CA -0.989 55.048 56.100 -0.105 0.000 0.931 141 R CB 2.400 32.666 30.300 -0.055 0.000 1.206 141 R HN 0.429 nan 8.270 nan 0.000 0.474 142 L N 2.465 123.607 121.223 -0.135 0.000 2.322 142 L HA 0.448 4.788 4.340 0.000 0.000 0.281 142 L C -0.209 176.597 176.870 -0.107 0.000 1.014 142 L CA -1.136 53.615 54.840 -0.150 0.000 0.815 142 L CB 1.450 43.396 42.059 -0.188 0.000 1.247 142 L HN 0.365 nan 8.230 nan 0.000 0.421 143 I N 2.501 122.977 120.570 -0.158 0.000 2.517 143 I HA 0.154 4.324 4.170 0.000 0.000 0.285 143 I C 0.431 176.513 176.117 -0.057 0.000 1.106 143 I CA 0.563 61.800 61.300 -0.105 0.000 1.402 143 I CB 0.584 38.445 38.000 -0.231 0.000 1.399 143 I HN 0.613 nan 8.210 nan 0.000 0.535 144 T N 6.537 121.117 114.554 0.044 0.000 2.907 144 T HA 0.570 4.920 4.350 0.000 0.000 0.292 144 T C -0.363 174.426 174.700 0.147 0.000 1.043 144 T CA -0.541 61.610 62.100 0.085 0.000 1.003 144 T CB 2.287 71.217 68.868 0.104 0.000 1.084 144 T HN 0.707 nan 8.240 nan 0.000 0.483 145 H N -0.624 118.490 119.070 0.073 0.000 3.008 145 H HA 0.661 5.217 4.556 0.000 0.000 0.354 145 H C -0.972 174.363 175.328 0.011 0.000 1.252 145 H CA -0.867 55.213 56.048 0.054 0.000 1.117 145 H CB 1.297 31.112 29.762 0.089 0.000 1.857 145 H HN 0.704 nan 8.280 nan 0.000 0.547 146 T N -0.960 113.666 114.554 0.120 0.000 2.897 146 T HA 0.491 4.841 4.350 0.000 0.000 0.278 146 T C 0.040 174.831 174.700 0.151 0.000 0.981 146 T CA -0.804 61.319 62.100 0.039 0.000 0.973 146 T CB 1.382 70.336 68.868 0.143 0.000 1.092 146 T HN 0.352 nan 8.240 nan 0.000 0.543 147 V N 2.635 122.564 119.914 0.025 0.000 2.271 147 V HA 0.272 4.392 4.120 0.000 0.000 0.259 147 V C -1.863 174.224 176.094 -0.011 0.000 1.030 147 V CA -1.527 60.727 62.300 -0.077 0.000 0.957 147 V CB 0.397 32.076 31.823 -0.239 0.000 1.186 147 V HN 0.716 nan 8.190 nan 0.000 0.471 148 P HA -0.176 nan 4.420 nan 0.000 0.218 148 P C 1.334 178.580 177.300 -0.090 0.000 1.146 148 P CA 1.236 64.249 63.100 -0.144 0.000 0.813 148 P CB 0.371 31.991 31.700 -0.133 0.000 0.778 149 D N -0.803 119.600 120.400 0.005 0.000 2.218 149 D HA -0.119 4.521 4.640 0.000 0.000 0.204 149 D C 1.831 178.147 176.300 0.027 0.000 0.976 149 D CA 1.125 55.150 54.000 0.041 0.000 0.853 149 D CB -0.523 40.365 40.800 0.146 0.000 0.939 149 D HN 0.024 nan 8.370 nan 0.000 0.481 150 A N -0.487 122.343 122.820 0.017 0.000 2.119 150 A HA 0.078 4.398 4.320 0.000 0.000 0.217 150 A C 0.823 178.419 177.584 0.019 0.000 1.153 150 A CA 0.391 52.444 52.037 0.028 0.000 0.692 150 A CB 0.263 19.280 19.000 0.028 0.000 0.799 150 A HN 0.091 nan 8.150 nan 0.000 0.458 151 V N 0.759 120.659 119.914 -0.023 0.000 2.275 151 V HA 0.195 4.315 4.120 0.000 0.000 0.272 151 V C -1.882 174.164 176.094 -0.080 0.000 1.028 151 V CA -1.076 61.204 62.300 -0.034 0.000 0.810 151 V CB 1.161 32.940 31.823 -0.073 0.000 1.043 151 V HN 0.173 nan 8.190 nan 0.000 0.453 152 P HA -0.103 nan 4.420 nan 0.000 0.215 152 P C 1.801 179.010 177.300 -0.152 0.000 1.157 152 P CA 1.258 64.310 63.100 -0.079 0.000 0.868 152 P CB 0.252 31.923 31.700 -0.047 0.000 0.788 153 S N -1.054 114.501 115.700 -0.242 0.000 2.440 153 S HA -0.059 4.411 4.470 0.000 0.000 0.238 153 S C 0.926 175.269 174.600 -0.429 0.000 1.010 153 S CA 0.689 58.592 58.200 -0.495 0.000 0.972 153 S CB -0.717 61.796 63.200 -1.144 0.000 0.774 153 S HN -0.047 nan 8.310 nan 0.000 0.501 154 V N 3.118 122.868 119.914 -0.273 0.000 2.348 154 V HA 0.172 4.292 4.120 0.000 0.000 0.270 154 V C -1.522 174.478 176.094 -0.155 0.000 1.037 154 V CA -1.590 60.590 62.300 -0.200 0.000 0.872 154 V CB 1.028 32.668 31.823 -0.305 0.000 1.002 154 V HN 0.125 nan 8.190 nan 0.000 0.464 155 P HA -0.169 nan 4.420 nan 0.000 0.216 155 P C 0.470 177.736 177.300 -0.057 0.000 1.154 155 P CA 1.120 64.179 63.100 -0.068 0.000 0.865 155 P CB 0.053 31.727 31.700 -0.043 0.000 0.789 156 K N 0.095 120.460 120.400 -0.058 0.000 2.414 156 K HA 0.076 4.396 4.320 0.000 0.000 0.272 156 K C 0.408 176.987 176.600 -0.036 0.000 0.993 156 K CA 0.306 56.573 56.287 -0.033 0.000 0.964 156 K CB 0.797 33.293 32.500 -0.007 0.000 0.925 156 K HN -0.004 nan 8.250 nan 0.000 0.487 157 K N 0.641 121.043 120.400 0.004 0.000 2.474 157 K HA 0.039 4.359 4.320 0.000 0.000 0.202 157 K C 0.049 176.687 176.600 0.064 0.000 1.248 157 K CA -0.183 56.125 56.287 0.036 0.000 0.946 157 K CB 0.570 33.092 32.500 0.036 0.000 1.102 157 K HN 0.496 nan 8.250 nan 0.000 0.541 158 K N 3.290 123.718 120.400 0.046 0.000 2.430 158 K HA 0.049 4.369 4.320 0.000 0.000 0.280 158 K C -2.622 174.025 176.600 0.079 0.000 1.063 158 K CA -1.288 55.029 56.287 0.050 0.000 1.071 158 K CB 0.397 32.919 32.500 0.037 0.000 0.899 158 K HN -0.196 nan 8.250 nan 0.000 0.473 159 P HA 0.105 nan 4.420 nan 0.000 0.274 159 P C -1.269 176.112 177.300 0.136 0.000 1.237 159 P CA -0.284 62.901 63.100 0.143 0.000 0.793 159 P CB 0.652 32.432 31.700 0.134 0.000 0.977 160 D N 0.842 121.350 120.400 0.181 0.000 2.233 160 D HA 0.248 4.888 4.640 0.000 0.000 0.240 160 D C -0.449 175.935 176.300 0.140 0.000 1.074 160 D CA -0.076 54.004 54.000 0.133 0.000 0.838 160 D CB 1.164 42.031 40.800 0.112 0.000 1.124 160 D HN -0.026 nan 8.370 nan 0.000 0.475 161 V N 4.258 124.244 119.914 0.121 0.000 2.427 161 V HA 0.555 4.675 4.120 0.000 0.000 0.286 161 V C 0.417 176.578 176.094 0.111 0.000 1.034 161 V CA -0.528 61.857 62.300 0.142 0.000 0.893 161 V CB 1.340 33.245 31.823 0.138 0.000 0.982 161 V HN 0.509 nan 8.190 nan 0.000 0.452 162 M N 2.590 122.261 119.600 0.119 0.000 2.465 162 M HA 0.635 5.115 4.480 0.000 0.000 0.284 162 M C -1.195 175.195 176.300 0.151 0.000 1.212 162 M CA -0.600 54.776 55.300 0.125 0.000 0.910 162 M CB 2.282 34.947 32.600 0.109 0.000 1.725 162 M HN 0.654 nan 8.290 nan 0.000 0.477 163 E N 1.642 121.952 120.200 0.184 0.000 2.259 163 E HA 0.535 4.885 4.350 0.000 0.000 0.281 163 E C -1.214 175.534 176.600 0.248 0.000 1.027 163 E CA -0.078 56.429 56.400 0.178 0.000 0.838 163 E CB 1.266 31.085 29.700 0.199 0.000 1.066 163 E HN 0.736 nan 8.360 nan 0.000 0.401 164 T N 4.344 118.944 114.554 0.077 0.000 2.848 164 T HA 0.284 4.634 4.350 0.000 0.000 0.285 164 T C -0.248 174.145 174.700 -0.511 0.000 0.995 164 T CA -0.683 61.352 62.100 -0.107 0.000 0.970 164 T CB 1.250 70.160 68.868 0.070 0.000 0.976 164 T HN 0.484 nan 8.240 nan 0.000 0.441 165 R N 1.962 121.675 120.500 -1.311 0.000 2.641 165 R HA 0.465 4.805 4.340 0.000 0.000 0.269 165 R C -1.060 174.875 176.300 -0.608 0.000 1.074 165 R CA -0.226 55.233 56.100 -1.067 0.000 1.133 165 R CB 0.334 29.577 30.300 -1.762 0.000 1.029 165 R HN 0.413 nan 8.270 nan 0.000 0.488 166 V N 3.380 123.068 119.914 -0.376 0.000 2.350 166 V HA 0.451 4.571 4.120 0.000 0.000 0.285 166 V C 0.335 176.328 176.094 -0.168 0.000 1.014 166 V CA -0.594 61.574 62.300 -0.221 0.000 0.831 166 V CB 1.424 33.156 31.823 -0.153 0.000 1.000 166 V HN 0.942 nan 8.190 nan 0.000 0.433 167 G N 2.549 111.267 108.800 -0.136 0.000 2.379 167 G HA2 0.775 4.735 3.960 0.000 0.000 0.327 167 G HA3 0.775 4.735 3.960 0.000 0.000 0.327 167 G C -0.134 174.723 174.900 -0.071 0.000 1.145 167 G CA -0.079 44.964 45.100 -0.096 0.000 0.905 167 G HN 1.083 nan 8.290 nan 0.000 0.466 168 G N -0.146 108.616 108.800 -0.063 0.000 2.663 168 G HA2 0.628 4.588 3.960 0.000 0.000 0.299 168 G HA3 0.628 4.588 3.960 0.000 0.000 0.299 168 G C 0.720 175.584 174.900 -0.060 0.000 1.372 168 G CA 0.385 45.444 45.100 -0.069 0.000 0.781 168 G HN 0.974 nan 8.290 nan 0.000 0.491 169 G N 0.305 109.066 108.800 -0.066 0.000 2.950 169 G HA2 0.217 4.177 3.960 0.000 0.000 0.190 169 G HA3 0.217 4.177 3.960 0.000 0.000 0.190 169 G C 1.300 176.178 174.900 -0.036 0.000 1.458 169 G CA 2.006 47.077 45.100 -0.049 0.000 0.800 169 G HN 1.773 nan 8.290 nan 0.000 0.685 170 S N -0.690 114.993 115.700 -0.028 0.000 2.669 170 S HA 0.325 4.795 4.470 0.000 0.000 0.270 170 S C 1.571 176.148 174.600 -0.038 0.000 1.225 170 S CA 0.150 58.340 58.200 -0.015 0.000 0.991 170 S CB 1.579 64.784 63.200 0.008 0.000 0.987 170 S HN 1.057 nan 8.310 nan 0.000 0.552 171 V N -0.612 119.269 119.914 -0.055 0.000 2.427 171 V HA -0.066 4.054 4.120 0.000 0.000 0.248 171 V C 2.286 178.273 176.094 -0.178 0.000 1.051 171 V CA 1.816 64.023 62.300 -0.155 0.000 1.048 171 V CB -1.869 29.789 31.823 -0.275 0.000 0.666 171 V HN 0.812 nan 8.190 nan 0.000 0.456 172 S N 0.466 116.122 115.700 -0.072 0.000 2.348 172 S HA -0.207 4.263 4.470 0.000 0.000 0.221 172 S C 1.840 176.440 174.600 0.000 0.000 1.033 172 S CA 1.797 60.005 58.200 0.014 0.000 1.010 172 S CB -0.598 62.687 63.200 0.142 0.000 0.891 172 S HN 0.687 nan 8.310 nan 0.000 0.442 173 D N 1.289 121.689 120.400 0.000 0.000 2.104 173 D HA -0.153 4.487 4.640 0.000 0.000 0.194 173 D C 2.244 178.548 176.300 0.008 0.000 0.994 173 D CA 1.298 55.297 54.000 -0.002 0.000 0.830 173 D CB -0.163 40.627 40.800 -0.018 0.000 0.959 173 D HN 0.495 nan 8.370 nan 0.000 0.452 174 R N 1.071 121.565 120.500 -0.009 0.000 2.148 174 R HA -0.001 4.339 4.340 0.000 0.000 0.223 174 R C 2.530 178.836 176.300 0.011 0.000 1.088 174 R CA 0.503 56.618 56.100 0.026 0.000 0.985 174 R CB -0.746 29.547 30.300 -0.011 0.000 0.880 174 R HN 0.191 nan 8.270 nan 0.000 0.451 175 L N 1.250 122.450 121.223 -0.037 0.000 2.017 175 L HA -0.174 4.166 4.340 0.000 0.000 0.208 175 L C 1.419 178.274 176.870 -0.026 0.000 1.073 175 L CA 1.809 56.617 54.840 -0.053 0.000 0.745 175 L CB -0.313 41.699 42.059 -0.078 0.000 0.894 175 L HN 0.221 nan 8.230 nan 0.000 0.432 176 D N -0.987 119.414 120.400 0.002 0.000 2.084 176 D HA -0.273 4.367 4.640 0.000 0.000 0.194 176 D C 1.963 178.277 176.300 0.023 0.000 0.990 176 D CA 1.710 55.718 54.000 0.013 0.000 0.826 176 D CB -0.412 40.403 40.800 0.025 0.000 0.971 176 D HN 0.495 nan 8.370 nan 0.000 0.453 177 H N 1.197 120.235 119.070 -0.054 0.000 2.394 177 H HA -0.143 4.413 4.556 0.000 0.000 0.297 177 H C 1.769 177.052 175.328 -0.075 0.000 1.113 177 H CA 2.117 58.127 56.048 -0.063 0.000 1.277 177 H CB -0.278 29.441 29.762 -0.071 0.000 1.370 177 H HN 0.102 nan 8.280 nan 0.000 0.506 178 A N 0.527 123.233 122.820 -0.190 0.000 1.841 178 A HA -0.092 4.229 4.320 0.000 0.000 0.214 178 A C 2.705 180.165 177.584 -0.207 0.000 1.195 178 A CA 1.500 53.384 52.037 -0.256 0.000 0.611 178 A CB -1.049 17.858 19.000 -0.155 0.000 0.835 178 A HN 0.452 nan 8.150 nan 0.000 0.443 179 L N -0.188 120.962 121.223 -0.122 0.000 2.051 179 L HA -0.282 4.058 4.340 0.000 0.000 0.214 179 L C 2.277 179.091 176.870 -0.093 0.000 1.076 179 L CA 1.751 56.539 54.840 -0.087 0.000 0.758 179 L CB -0.888 41.144 42.059 -0.045 0.000 0.890 179 L HN 0.410 nan 8.230 nan 0.000 0.433 180 D N 0.247 120.590 120.400 -0.096 0.000 2.092 180 D HA -0.194 4.446 4.640 0.000 0.000 0.193 180 D C 2.261 178.494 176.300 -0.112 0.000 0.994 180 D CA 1.506 55.459 54.000 -0.078 0.000 0.828 180 D CB -0.175 40.601 40.800 -0.040 0.000 0.963 180 D HN 0.359 nan 8.370 nan 0.000 0.450 181 I N 0.878 121.326 120.570 -0.204 0.000 2.091 181 I HA -0.269 3.901 4.170 0.000 0.000 0.239 181 I C 2.611 178.645 176.117 -0.139 0.000 1.061 181 I CA 0.857 62.036 61.300 -0.202 0.000 1.317 181 I CB -0.566 37.234 38.000 -0.334 0.000 1.031 181 I HN -0.104 nan 8.210 nan 0.000 0.401 182 V N 0.903 120.727 119.914 -0.150 0.000 2.219 182 V HA -0.290 3.830 4.120 0.000 0.000 0.248 182 V C 2.567 178.622 176.094 -0.066 0.000 1.053 182 V CA 2.005 64.238 62.300 -0.111 0.000 1.009 182 V CB -0.797 30.954 31.823 -0.121 0.000 0.636 182 V HN 0.417 nan 8.190 nan 0.000 0.445 183 E N 0.305 120.472 120.200 -0.054 0.000 2.086 183 E HA -0.273 4.077 4.350 0.000 0.000 0.205 183 E C 1.869 178.450 176.600 -0.032 0.000 1.027 183 E CA 1.883 58.264 56.400 -0.032 0.000 0.830 183 E CB -0.784 28.901 29.700 -0.026 0.000 0.751 183 E HN 0.684 nan 8.360 nan 0.000 0.456 184 D N -0.733 119.648 120.400 -0.032 0.000 2.212 184 D HA -0.164 4.476 4.640 0.000 0.000 0.197 184 D C 1.636 177.926 176.300 -0.017 0.000 1.004 184 D CA 2.165 56.153 54.000 -0.020 0.000 0.864 184 D CB -0.195 40.597 40.800 -0.014 0.000 1.027 184 D HN 0.444 nan 8.370 nan 0.000 0.455 185 G N -2.860 105.935 108.800 -0.008 0.000 4.211 185 G HA2 0.307 4.267 3.960 0.000 0.000 0.192 185 G HA3 0.307 4.267 3.960 0.000 0.000 0.192 185 G C 0.968 175.889 174.900 0.034 0.000 0.951 185 G CA 0.678 45.783 45.100 0.007 0.000 0.804 185 G HN 0.598 nan 8.290 nan 0.000 0.489 186 G N 0.443 109.251 108.800 0.013 0.000 2.184 186 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 186 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 186 G C 0.236 175.223 174.900 0.146 0.000 0.975 186 G CA 0.876 45.987 45.100 0.019 0.000 0.642 186 G HN 0.950 nan 8.290 nan 0.000 0.536 187 E N 1.837 122.114 120.200 0.129 0.000 2.406 187 E HA 0.327 4.677 4.350 0.000 0.000 0.258 187 E C 0.677 177.414 176.600 0.230 0.000 1.043 187 E CA -0.086 56.410 56.400 0.160 0.000 0.929 187 E CB 0.088 29.838 29.700 0.083 0.000 0.969 187 E HN 0.679 nan 8.360 nan 0.000 0.462 188 H N 1.603 120.710 119.070 0.062 0.000 2.985 188 H HA 0.797 5.353 4.556 0.000 0.000 0.360 188 H C -1.527 173.871 175.328 0.116 0.000 1.221 188 H CA -1.048 55.040 56.048 0.066 0.000 1.121 188 H CB 1.097 30.901 29.762 0.070 0.000 1.854 188 H HN 0.427 nan 8.280 nan 0.000 0.551 189 A N 1.054 123.840 122.820 -0.055 0.000 2.479 189 A HA 0.443 4.763 4.320 0.000 0.000 0.296 189 A C 1.120 178.263 177.584 -0.735 0.000 1.121 189 A CA -0.480 51.365 52.037 -0.320 0.000 0.743 189 A CB 1.803 20.704 19.000 -0.166 0.000 1.323 189 A HN 0.788 nan 8.150 nan 0.000 0.415 190 M N 1.000 119.922 119.600 -1.129 0.000 2.108 190 M HA -0.207 4.273 4.480 0.000 0.000 0.257 190 M C 1.410 177.473 176.300 -0.396 0.000 1.071 190 M CA 2.284 57.009 55.300 -0.958 0.000 1.093 190 M CB -0.457 31.771 32.600 -0.621 0.000 1.345 190 M HN 0.801 nan 8.290 nan 0.000 0.403 191 N N 0.691 119.213 118.700 -0.298 0.000 2.061 191 N HA -0.182 4.558 4.740 0.000 0.000 0.193 191 N C 1.167 176.583 175.510 -0.155 0.000 1.030 191 N CA 1.898 54.840 53.050 -0.180 0.000 0.856 191 N CB -0.801 37.599 38.487 -0.145 0.000 1.023 191 N HN 0.492 nan 8.380 nan 0.000 0.424 192 D N 0.292 120.596 120.400 -0.160 0.000 2.309 192 D HA -0.051 4.589 4.640 0.000 0.000 0.212 192 D C 1.799 178.014 176.300 -0.142 0.000 0.968 192 D CA 0.643 54.577 54.000 -0.110 0.000 0.882 192 D CB 0.127 40.901 40.800 -0.044 0.000 0.918 192 D HN 0.435 nan 8.370 nan 0.000 0.503 193 I N -1.872 118.571 120.570 -0.211 0.000 3.812 193 I HA 0.057 4.227 4.170 0.000 0.000 0.292 193 I C 0.131 175.891 176.117 -0.596 0.000 1.206 193 I CA 0.091 61.164 61.300 -0.379 0.000 1.370 193 I CB 0.505 38.276 38.000 -0.382 0.000 1.328 193 I HN -0.245 nan 8.210 nan 0.000 0.453 194 F N 0.783 120.634 119.950 -0.164 0.000 2.538 194 F HA 0.598 5.125 4.527 0.000 0.000 0.325 194 F C 0.205 175.915 175.800 -0.151 0.000 1.066 194 F CA -0.831 57.081 58.000 -0.146 0.000 0.946 194 F CB 1.312 40.201 39.000 -0.185 0.000 1.199 194 F HN -0.209 nan 8.300 nan 0.000 0.473 195 R N 1.527 122.065 120.500 0.062 0.000 2.561 195 R HA 0.793 5.133 4.340 0.000 0.000 0.297 195 R C -1.159 175.132 176.300 -0.015 0.000 0.969 195 R CA -0.660 55.434 56.100 -0.010 0.000 0.879 195 R CB 1.467 31.748 30.300 -0.033 0.000 1.178 195 R HN 0.811 nan 8.270 nan 0.000 0.445 196 A N 2.451 125.242 122.820 -0.048 0.000 2.584 196 A HA 0.386 4.706 4.320 0.000 0.000 0.239 196 A C 1.297 178.839 177.584 -0.070 0.000 1.043 196 A CA 1.136 53.135 52.037 -0.063 0.000 0.756 196 A CB -0.679 18.284 19.000 -0.062 0.000 0.963 196 A HN 1.561 nan 8.150 nan 0.000 0.511 197 G N 1.708 110.444 108.800 -0.108 0.000 2.238 197 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 197 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 197 G C 0.087 174.839 174.900 -0.247 0.000 0.996 197 G CA 0.296 45.304 45.100 -0.153 0.000 0.632 197 G HN 0.850 nan 8.290 nan 0.000 0.503 198 E N -0.428 119.675 120.200 -0.162 0.000 2.345 198 E HA 0.544 4.894 4.350 0.000 0.000 0.259 198 E C -0.698 175.761 176.600 -0.234 0.000 1.117 198 E CA -0.638 55.687 56.400 -0.125 0.000 0.913 198 E CB 0.738 30.472 29.700 0.056 0.000 1.057 198 E HN 0.343 nan 8.360 nan 0.000 0.432 199 Y N 0.172 120.533 120.300 0.102 0.000 2.320 199 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 199 Y C 0.230 176.218 175.900 0.146 0.000 1.055 199 Y CA -0.571 57.588 58.100 0.098 0.000 1.143 199 Y CB 1.552 40.055 38.460 0.072 0.000 1.193 199 Y HN 0.456 nan 8.280 nan 0.000 0.477 200 A N 2.438 125.420 122.820 0.269 0.000 2.423 200 A HA 0.629 4.949 4.320 0.000 0.000 0.304 200 A C -1.448 176.256 177.584 0.201 0.000 1.104 200 A CA -0.939 51.248 52.037 0.251 0.000 0.757 200 A CB 1.096 20.176 19.000 0.132 0.000 1.313 200 A HN 0.632 nan 8.150 nan 0.000 0.423 201 D N 1.063 121.568 120.400 0.174 0.000 2.233 201 D HA 0.465 5.105 4.640 0.000 0.000 0.240 201 D C -0.784 175.613 176.300 0.161 0.000 1.074 201 D CA 0.084 54.166 54.000 0.138 0.000 0.838 201 D CB 1.792 42.653 40.800 0.102 0.000 1.124 201 D HN 0.145 nan 8.370 nan 0.000 0.475 202 V N 1.870 121.826 119.914 0.070 0.000 2.370 202 V HA 0.626 4.746 4.120 0.000 0.000 0.283 202 V C 0.406 176.457 176.094 -0.071 0.000 1.023 202 V CA -0.743 61.511 62.300 -0.076 0.000 0.857 202 V CB 1.242 32.927 31.823 -0.230 0.000 0.985 202 V HN 0.656 nan 8.190 nan 0.000 0.443 203 A N 3.706 126.443 122.820 -0.138 0.000 2.294 203 A HA 1.033 5.353 4.320 0.000 0.000 0.330 203 A C 0.308 177.704 177.584 -0.313 0.000 1.133 203 A CA 0.030 51.902 52.037 -0.275 0.000 0.836 203 A CB 1.615 20.230 19.000 -0.641 0.000 1.190 203 A HN 1.404 nan 8.150 nan 0.000 0.492 204 G N -1.353 107.286 108.800 -0.268 0.000 2.387 204 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 204 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 204 G C -1.738 173.028 174.900 -0.223 0.000 1.509 204 G CA -0.461 44.489 45.100 -0.250 0.000 0.806 204 G HN 1.005 nan 8.290 nan 0.000 0.546 205 V N 2.241 122.005 119.914 -0.249 0.000 2.368 205 V HA 0.438 4.558 4.120 0.000 0.000 0.266 205 V C 1.324 177.271 176.094 -0.245 0.000 1.045 205 V CA 0.111 62.223 62.300 -0.314 0.000 0.899 205 V CB 0.551 32.069 31.823 -0.508 0.000 1.006 205 V HN 1.151 nan 8.190 nan 0.000 0.470 206 T N 3.335 117.781 114.554 -0.181 0.000 2.716 206 T HA 0.092 4.442 4.350 0.000 0.000 0.335 206 T C 0.206 174.859 174.700 -0.078 0.000 1.081 206 T CA -0.440 61.591 62.100 -0.114 0.000 1.073 206 T CB 0.204 69.025 68.868 -0.077 0.000 0.993 206 T HN 0.587 nan 8.240 nan 0.000 0.547 207 K N 1.180 121.555 120.400 -0.042 0.000 2.451 207 K HA 0.324 4.644 4.320 0.000 0.000 0.280 207 K C 0.912 177.515 176.600 0.006 0.000 1.020 207 K CA -0.083 56.203 56.287 -0.002 0.000 1.008 207 K CB 0.221 32.712 32.500 -0.015 0.000 0.917 207 K HN 0.795 nan 8.250 nan 0.000 0.478 208 G N 2.134 110.968 108.800 0.057 0.000 2.415 208 G HA2 0.098 4.058 3.960 0.000 0.000 0.269 208 G HA3 0.098 4.058 3.960 0.000 0.000 0.269 208 G C -0.024 174.856 174.900 -0.033 0.000 1.209 208 G CA -0.481 44.628 45.100 0.015 0.000 0.835 208 G HN 0.626 nan 8.290 nan 0.000 0.534 209 K N 1.256 121.625 120.400 -0.052 0.000 2.501 209 K HA 0.336 4.656 4.320 0.000 0.000 0.204 209 K C 1.252 177.827 176.600 -0.043 0.000 1.067 209 K CA 0.137 56.399 56.287 -0.042 0.000 1.060 209 K CB 1.018 33.496 32.500 -0.036 0.000 0.873 209 K HN 0.966 nan 8.250 nan 0.000 0.540 210 G N 1.910 110.674 108.800 -0.058 0.000 2.569 210 G HA2 -0.349 3.611 3.960 0.000 0.000 0.259 210 G HA3 -0.349 3.611 3.960 0.000 0.000 0.259 210 G C 0.004 174.888 174.900 -0.027 0.000 1.263 210 G CA 0.023 45.092 45.100 -0.051 0.000 0.928 210 G HN 0.280 nan 8.290 nan 0.000 0.572 211 T N -1.128 113.418 114.554 -0.014 0.000 2.897 211 T HA 0.678 5.028 4.350 0.000 0.000 0.294 211 T C -0.230 174.475 174.700 0.008 0.000 1.004 211 T CA -0.022 62.082 62.100 0.007 0.000 1.106 211 T CB 1.919 70.794 68.868 0.012 0.000 0.949 211 T HN 0.793 nan 8.240 nan 0.000 0.520 212 Q N 0.826 120.638 119.800 0.021 0.000 2.456 212 Q HA 0.554 4.894 4.340 0.000 0.000 0.284 212 Q C 0.139 176.170 176.000 0.051 0.000 1.061 212 Q CA -0.774 55.042 55.803 0.022 0.000 0.799 212 Q CB 2.201 30.942 28.738 0.004 0.000 1.445 212 Q HN 1.018 nan 8.270 nan 0.000 0.411 213 G N 0.761 109.595 108.800 0.056 0.000 2.599 213 G HA2 0.332 4.292 3.960 0.000 0.000 0.264 213 G HA3 0.332 4.292 3.960 0.000 0.000 0.264 213 G C -1.809 173.171 174.900 0.134 0.000 1.200 213 G CA -0.957 44.195 45.100 0.087 0.000 0.896 213 G HN 0.309 nan 8.290 nan 0.000 0.536 214 P HA -0.124 nan 4.420 nan 0.000 0.216 214 P C 2.141 179.576 177.300 0.225 0.000 1.153 214 P CA 0.620 63.889 63.100 0.282 0.000 0.858 214 P CB 0.087 31.895 31.700 0.180 0.000 0.789 215 V N 0.527 120.522 119.914 0.135 0.000 2.231 215 V HA -0.310 3.810 4.120 0.000 0.000 0.248 215 V C 2.520 178.664 176.094 0.084 0.000 1.054 215 V CA 2.262 64.621 62.300 0.100 0.000 1.015 215 V CB -1.004 30.862 31.823 0.071 0.000 0.638 215 V HN 0.166 nan 8.190 nan 0.000 0.444 216 K N -0.332 120.104 120.400 0.060 0.000 2.031 216 K HA -0.152 4.168 4.320 0.000 0.000 0.205 216 K C 2.446 179.038 176.600 -0.014 0.000 1.049 216 K CA 1.299 57.598 56.287 0.021 0.000 0.939 216 K CB -0.145 32.359 32.500 0.008 0.000 0.717 216 K HN 0.245 nan 8.250 nan 0.000 0.438 217 R N -0.930 119.560 120.500 -0.017 0.000 2.092 217 R HA -0.121 4.219 4.340 0.000 0.000 0.231 217 R C 0.859 176.943 176.300 -0.360 0.000 1.119 217 R CA 1.794 57.777 56.100 -0.196 0.000 0.970 217 R CB 0.015 30.207 30.300 -0.180 0.000 0.864 217 R HN 0.322 nan 8.270 nan 0.000 0.440 218 W N -1.657 119.644 121.300 0.002 0.000 2.725 218 W HA 0.356 5.016 4.660 0.000 0.000 0.336 218 W C 0.763 177.280 176.519 -0.003 0.000 1.012 218 W CA 0.259 57.603 57.345 -0.003 0.000 1.566 218 W CB 0.939 30.401 29.460 0.004 0.000 1.068 218 W HN 0.260 nan 8.180 nan 0.000 0.546 219 G N 1.590 110.507 108.800 0.194 0.000 2.160 219 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 219 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 219 G C 0.128 175.095 174.900 0.112 0.000 1.022 219 G CA 0.039 45.212 45.100 0.121 0.000 0.741 219 G HN 0.411 nan 8.290 nan 0.000 0.508 220 V N -2.502 117.488 119.914 0.126 0.000 3.003 220 V HA 0.661 4.781 4.120 0.000 0.000 0.305 220 V C 0.819 176.950 176.094 0.062 0.000 1.078 220 V CA -0.524 61.824 62.300 0.080 0.000 1.083 220 V CB 0.953 32.818 31.823 0.070 0.000 1.039 220 V HN 0.478 nan 8.190 nan 0.000 0.481 221 Q N 1.234 121.059 119.800 0.043 0.000 2.526 221 Q HA 0.379 4.719 4.340 0.000 0.000 0.207 221 Q C -0.409 175.618 176.000 0.046 0.000 1.078 221 Q CA -0.415 55.412 55.803 0.040 0.000 1.041 221 Q CB 0.602 29.358 28.738 0.029 0.000 1.228 221 Q HN 0.725 nan 8.270 nan 0.000 0.603 222 K N 0.676 121.105 120.400 0.048 0.000 2.139 222 K HA 0.369 4.689 4.320 0.000 0.000 0.243 222 K C -0.345 176.292 176.600 0.062 0.000 0.983 222 K CA -0.973 55.349 56.287 0.058 0.000 0.890 222 K CB 0.878 33.412 32.500 0.056 0.000 1.090 222 K HN 0.302 nan 8.250 nan 0.000 0.445 223 R N 1.822 122.372 120.500 0.083 0.000 2.585 223 R HA 0.063 4.403 4.340 0.000 0.000 0.275 223 R C 0.048 176.416 176.300 0.114 0.000 1.018 223 R CA 0.295 56.456 56.100 0.101 0.000 1.072 223 R CB 0.172 30.564 30.300 0.154 0.000 0.953 223 R HN 0.355 nan 8.270 nan 0.000 0.419 224 K N 0.864 121.348 120.400 0.140 0.000 2.166 224 K HA 0.407 4.727 4.320 0.000 0.000 0.245 224 K C 0.884 177.571 176.600 0.146 0.000 0.967 224 K CA -0.059 56.306 56.287 0.129 0.000 0.863 224 K CB 1.512 34.077 32.500 0.107 0.000 1.107 224 K HN 0.733 nan 8.250 nan 0.000 0.436 225 G N 2.061 110.904 108.800 0.072 0.000 2.652 225 G HA2 -0.428 3.532 3.960 0.000 0.000 0.318 225 G HA3 -0.428 3.532 3.960 0.000 0.000 0.318 225 G C 1.018 175.903 174.900 -0.025 0.000 1.295 225 G CA 1.049 46.158 45.100 0.016 0.000 0.999 225 G HN 0.680 nan 8.290 nan 0.000 0.548 226 K N -0.205 120.111 120.400 -0.141 0.000 2.209 226 K HA -0.140 4.181 4.320 0.000 0.000 0.204 226 K C 2.274 178.789 176.600 -0.143 0.000 1.048 226 K CA 1.770 57.954 56.287 -0.170 0.000 0.940 226 K CB -0.269 32.080 32.500 -0.252 0.000 0.729 226 K HN 0.659 nan 8.250 nan 0.000 0.451 227 H N -0.429 118.661 119.070 0.034 0.000 2.456 227 H HA -0.063 4.493 4.556 0.000 0.000 0.296 227 H C 1.796 177.179 175.328 0.091 0.000 1.079 227 H CA 1.289 57.364 56.048 0.045 0.000 1.322 227 H CB -0.064 29.709 29.762 0.019 0.000 1.388 227 H HN 0.330 nan 8.280 nan 0.000 0.538 228 A N 0.935 123.862 122.820 0.178 0.000 2.209 228 A HA -0.055 4.265 4.320 0.000 0.000 0.212 228 A C 2.186 179.840 177.584 0.118 0.000 1.158 228 A CA 0.582 52.705 52.037 0.143 0.000 0.742 228 A CB -0.135 18.925 19.000 0.100 0.000 0.790 228 A HN 0.275 nan 8.150 nan 0.000 0.472 229 R N -1.213 119.349 120.500 0.104 0.000 2.397 229 R HA 0.093 4.433 4.340 0.000 0.000 0.241 229 R C 1.209 177.579 176.300 0.115 0.000 0.914 229 R CA -0.048 56.101 56.100 0.082 0.000 1.071 229 R CB 0.187 30.514 30.300 0.045 0.000 1.116 229 R HN 0.356 nan 8.270 nan 0.000 0.524 230 Q N -0.411 119.507 119.800 0.196 0.000 2.230 230 Q HA 0.059 4.399 4.340 0.000 0.000 0.202 230 Q C 1.280 177.491 176.000 0.351 0.000 0.963 230 Q CA 1.467 57.441 55.803 0.285 0.000 0.866 230 Q CB 0.590 29.527 28.738 0.331 0.000 0.931 230 Q HN 0.528 nan 8.270 nan 0.000 0.452 231 G N -2.181 106.783 108.800 0.273 0.000 2.559 231 G HA2 -0.090 3.870 3.960 0.000 0.000 0.202 231 G HA3 -0.090 3.870 3.960 0.000 0.000 0.202 231 G C -0.663 174.039 174.900 -0.329 0.000 0.992 231 G CA -0.715 44.285 45.100 -0.167 0.000 0.764 231 G HN 0.094 nan 8.290 nan 0.000 0.525 232 W N 0.524 121.841 121.300 0.028 0.000 2.619 232 W HA 0.626 5.286 4.660 0.000 0.000 0.327 232 W C 0.486 177.024 176.519 0.032 0.000 1.027 232 W CA -0.752 56.608 57.345 0.026 0.000 1.233 232 W CB 1.371 30.845 29.460 0.023 0.000 1.370 232 W HN 0.035 nan 8.180 nan 0.000 0.453 233 R N 0.847 121.453 120.500 0.176 0.000 2.243 233 R HA 0.152 4.492 4.340 0.000 0.000 0.193 233 R C 0.782 177.146 176.300 0.107 0.000 0.933 233 R CA 0.339 56.513 56.100 0.123 0.000 1.105 233 R CB 0.612 30.952 30.300 0.068 0.000 1.169 233 R HN 0.249 nan 8.270 nan 0.000 0.599 234 R N 1.187 121.744 120.500 0.095 0.000 2.834 234 R HA 0.333 4.673 4.340 0.000 0.000 0.362 234 R C -0.767 175.590 176.300 0.096 0.000 1.147 234 R CA -0.199 55.951 56.100 0.084 0.000 1.125 234 R CB 1.015 31.351 30.300 0.061 0.000 1.361 234 R HN -0.142 nan 8.270 nan 0.000 0.598 235 R N 1.241 121.819 120.500 0.130 0.000 2.621 235 R HA 0.427 4.767 4.340 0.000 0.000 0.292 235 R C 0.456 176.817 176.300 0.102 0.000 0.969 235 R CA -0.864 55.319 56.100 0.137 0.000 0.887 235 R CB 2.016 32.455 30.300 0.230 0.000 1.180 235 R HN 0.174 nan 8.270 nan 0.000 0.450 236 I N -0.990 119.615 120.570 0.059 0.000 3.246 236 I HA 0.156 4.326 4.170 0.000 0.000 0.280 236 I C 1.242 177.351 176.117 -0.013 0.000 1.239 236 I CA 0.074 61.382 61.300 0.014 0.000 1.336 236 I CB 0.468 38.462 38.000 -0.012 0.000 1.383 236 I HN 0.704 nan 8.210 nan 0.000 0.617 237 G N 2.292 111.060 108.800 -0.053 0.000 2.404 237 G HA2 -0.104 3.856 3.960 0.000 0.000 0.215 237 G HA3 -0.104 3.856 3.960 0.000 0.000 0.215 237 G C 0.462 175.310 174.900 -0.086 0.000 1.174 237 G CA 0.751 45.793 45.100 -0.096 0.000 0.780 237 G HN 0.989 nan 8.290 nan 0.000 0.537 238 N N -1.457 117.206 118.700 -0.062 0.000 2.859 238 N HA 0.153 4.893 4.740 0.000 0.000 0.250 238 N C -0.126 175.356 175.510 -0.045 0.000 1.341 238 N CA -0.686 52.331 53.050 -0.054 0.000 0.881 238 N CB 0.928 39.381 38.487 -0.057 0.000 1.516 238 N HN -0.044 nan 8.380 nan 0.000 0.503 239 L N 0.188 121.387 121.223 -0.039 0.000 2.627 239 L HA 0.347 4.687 4.340 0.000 0.000 0.233 239 L C 1.105 177.952 176.870 -0.038 0.000 1.144 239 L CA 0.561 55.378 54.840 -0.040 0.000 0.892 239 L CB -0.935 41.105 42.059 -0.030 0.000 1.039 239 L HN 0.940 nan 8.230 nan 0.000 0.442 240 G N -0.360 108.421 108.800 -0.032 0.000 2.361 240 G HA2 0.043 4.003 3.960 0.000 0.000 0.331 240 G HA3 0.043 4.003 3.960 0.000 0.000 0.331 240 G C -3.039 171.864 174.900 0.006 0.000 1.324 240 G CA -0.945 44.145 45.100 -0.017 0.000 0.984 240 G HN -0.154 nan 8.290 nan 0.000 0.586 241 P HA 0.162 nan 4.420 nan 0.000 0.279 241 P C 0.452 177.842 177.300 0.150 0.000 1.282 241 P CA -0.443 62.705 63.100 0.079 0.000 0.788 241 P CB 0.911 32.648 31.700 0.063 0.000 1.139 242 W N 0.738 122.024 121.300 -0.024 0.000 2.355 242 W HA -0.018 4.642 4.660 0.000 0.000 0.309 242 W C -0.100 176.409 176.519 -0.017 0.000 1.206 242 W CA 1.282 58.615 57.345 -0.019 0.000 1.284 242 W CB -0.433 29.016 29.460 -0.018 0.000 1.145 242 W HN 0.284 nan 8.180 nan 0.000 0.502 243 N N 0.752 119.614 118.700 0.270 0.000 2.258 243 N HA 0.212 4.952 4.740 0.000 0.000 0.299 243 N C -2.566 172.989 175.510 0.075 0.000 1.047 243 N CA -1.170 51.966 53.050 0.143 0.000 0.814 243 N CB 2.111 40.630 38.487 0.054 0.000 1.413 243 N HN -0.207 nan 8.380 nan 0.000 0.478 244 P HA 0.080 nan 4.420 nan 0.000 0.271 244 P C -0.296 177.049 177.300 0.076 0.000 1.216 244 P CA -0.219 62.916 63.100 0.057 0.000 0.771 244 P CB 0.401 32.119 31.700 0.030 0.000 0.864 245 S N 4.274 120.030 115.700 0.094 0.000 4.175 245 S HA 0.252 4.722 4.470 0.000 0.000 0.193 245 S C 0.542 175.165 174.600 0.039 0.000 1.373 245 S CA -0.670 57.581 58.200 0.086 0.000 0.908 245 S CB -0.912 62.358 63.200 0.116 0.000 1.547 245 S HN 0.661 nan 8.310 nan 0.000 0.440 246 R N -1.534 118.980 120.500 0.024 0.000 2.753 246 R HA 0.452 4.792 4.340 0.000 0.000 0.272 246 R C -2.129 174.172 176.300 0.001 0.000 1.034 246 R CA -1.047 55.058 56.100 0.009 0.000 0.869 246 R CB 0.496 30.803 30.300 0.011 0.000 1.264 246 R HN 0.070 nan 8.270 nan 0.000 0.481 247 V N 2.373 122.283 119.914 -0.007 0.000 2.406 247 V HA 0.354 4.474 4.120 0.000 0.000 0.272 247 V C 0.657 176.740 176.094 -0.019 0.000 1.043 247 V CA -0.515 61.776 62.300 -0.016 0.000 0.915 247 V CB 1.158 32.970 31.823 -0.019 0.000 0.988 247 V HN 0.552 nan 8.190 nan 0.000 0.466 248 R N 2.569 123.052 120.500 -0.027 0.000 2.490 248 R HA 0.130 4.470 4.340 0.000 0.000 0.280 248 R C 1.532 177.803 176.300 -0.048 0.000 1.077 248 R CA 0.398 56.478 56.100 -0.032 0.000 1.065 248 R CB 0.920 31.198 30.300 -0.036 0.000 1.003 248 R HN 0.928 nan 8.270 nan 0.000 0.470 249 S N 0.314 115.992 115.700 -0.036 0.000 2.507 249 S HA -0.130 4.340 4.470 0.000 0.000 0.235 249 S C 1.547 176.095 174.600 -0.087 0.000 0.988 249 S CA 1.378 59.555 58.200 -0.038 0.000 0.944 249 S CB -0.229 62.967 63.200 -0.006 0.000 0.762 249 S HN 0.816 nan 8.310 nan 0.000 0.526 250 T N -0.292 114.201 114.554 -0.103 0.000 3.113 250 T HA 0.202 4.552 4.350 0.000 0.000 0.256 250 T C 0.608 175.152 174.700 -0.260 0.000 1.131 250 T CA 0.255 62.260 62.100 -0.159 0.000 1.074 250 T CB -0.613 68.193 68.868 -0.102 0.000 0.944 250 T HN 0.424 nan 8.240 nan 0.000 0.516 251 V N 3.306 123.081 119.914 -0.231 0.000 2.498 251 V HA 0.448 4.568 4.120 0.000 0.000 0.279 251 V C -2.479 173.362 176.094 -0.421 0.000 1.048 251 V CA -2.657 59.485 62.300 -0.264 0.000 0.967 251 V CB 0.911 32.640 31.823 -0.156 0.000 0.988 251 V HN 0.145 nan 8.190 nan 0.000 0.473 252 P HA 0.189 nan 4.420 nan 0.000 0.265 252 P C -0.859 176.220 177.300 -0.370 0.000 1.222 252 P CA 0.330 62.876 63.100 -0.925 0.000 0.767 252 P CB 0.495 31.795 31.700 -0.666 0.000 0.801 253 Q N 0.727 120.423 119.800 -0.173 0.000 2.528 253 Q HA 0.261 4.601 4.340 0.000 0.000 0.289 253 Q C -0.058 176.106 176.000 0.272 0.000 1.091 253 Q CA -1.019 54.827 55.803 0.073 0.000 0.797 253 Q CB 1.842 30.605 28.738 0.042 0.000 1.466 253 Q HN 0.479 nan 8.270 nan 0.000 0.436 254 Q N 0.245 120.155 119.800 0.182 0.000 2.524 254 Q HA 0.376 4.716 4.340 0.000 0.000 0.246 254 Q C -0.329 175.768 176.000 0.162 0.000 1.063 254 Q CA 1.069 56.971 55.803 0.164 0.000 0.945 254 Q CB 0.519 29.317 28.738 0.100 0.000 1.292 254 Q HN 0.809 nan 8.270 nan 0.000 0.518 255 G N 1.312 110.184 108.800 0.121 0.000 2.352 255 G HA2 -0.059 3.901 3.960 0.000 0.000 0.283 255 G HA3 -0.059 3.901 3.960 0.000 0.000 0.283 255 G C -1.541 173.405 174.900 0.076 0.000 1.308 255 G CA -0.819 44.343 45.100 0.103 0.000 0.892 255 G HN 0.540 nan 8.290 nan 0.000 0.504 256 Q N 0.932 120.780 119.800 0.081 0.000 2.274 256 Q HA 0.449 4.789 4.340 0.000 0.000 0.280 256 Q C 0.270 176.333 176.000 0.104 0.000 1.047 256 Q CA 0.931 56.776 55.803 0.071 0.000 0.907 256 Q CB 0.648 29.442 28.738 0.094 0.000 1.171 256 Q HN 1.011 nan 8.270 nan 0.000 0.381 257 T N -0.071 114.507 114.554 0.039 0.000 2.881 257 T HA 0.738 5.088 4.350 0.000 0.000 0.290 257 T C 0.002 174.667 174.700 -0.059 0.000 1.000 257 T CA 0.096 62.238 62.100 0.070 0.000 0.978 257 T CB 1.674 70.534 68.868 -0.014 0.000 0.997 257 T HN 0.821 nan 8.240 nan 0.000 0.443 258 G N 1.815 110.522 108.800 -0.154 0.000 2.707 258 G HA2 0.241 4.201 3.960 0.000 0.000 0.686 258 G HA3 0.241 4.201 3.960 0.000 0.000 0.686 258 G C -0.387 174.155 174.900 -0.597 0.000 1.315 258 G CA -0.047 44.881 45.100 -0.286 0.000 0.832 258 G HN 2.131 nan 8.290 nan 0.000 0.573 259 Y N -0.206 119.825 120.300 -0.449 0.000 3.305 259 Y HA -0.214 4.336 4.550 0.000 0.000 0.209 259 Y C 0.497 176.161 175.900 -0.394 0.000 1.354 259 Y CA 1.810 59.703 58.100 -0.346 0.000 1.392 259 Y CB -1.754 36.546 38.460 -0.266 0.000 1.446 259 Y HN 0.969 nan 8.280 nan 0.000 0.553 260 H N -0.589 118.392 119.070 -0.148 0.000 2.731 260 H HA 0.506 5.062 4.556 0.000 0.000 0.368 260 H C -0.156 175.063 175.328 -0.181 0.000 1.168 260 H CA -0.686 55.280 56.048 -0.137 0.000 1.181 260 H CB 1.190 30.906 29.762 -0.077 0.000 1.743 260 H HN 0.379 nan 8.280 nan 0.000 0.547 261 Q N 1.910 121.702 119.800 -0.014 0.000 2.299 261 Q HA 0.336 4.676 4.340 0.000 0.000 0.246 261 Q C -0.758 175.228 176.000 -0.023 0.000 0.935 261 Q CA -0.704 55.047 55.803 -0.086 0.000 0.887 261 Q CB 0.633 29.304 28.738 -0.112 0.000 1.223 261 Q HN 0.489 nan 8.270 nan 0.000 0.439 262 R N 2.231 122.695 120.500 -0.060 0.000 2.584 262 R HA 0.346 4.686 4.340 0.000 0.000 0.276 262 R C -1.460 174.812 176.300 -0.047 0.000 1.046 262 R CA -0.617 55.480 56.100 -0.005 0.000 0.906 262 R CB 2.286 32.576 30.300 -0.016 0.000 1.215 262 R HN 0.644 nan 8.270 nan 0.000 0.449 263 T N 1.959 116.514 114.554 0.002 0.000 2.963 263 T HA 0.181 4.531 4.350 0.000 0.000 0.343 263 T C -0.180 174.546 174.700 0.044 0.000 1.146 263 T CA -0.411 61.697 62.100 0.013 0.000 1.016 263 T CB 0.650 69.547 68.868 0.049 0.000 1.046 263 T HN 0.360 nan 8.240 nan 0.000 0.496 264 E N 3.382 123.595 120.200 0.023 0.000 2.217 264 E HA 0.268 4.618 4.350 0.000 0.000 0.279 264 E C -0.377 176.251 176.600 0.048 0.000 1.068 264 E CA -0.604 55.814 56.400 0.029 0.000 0.882 264 E CB 0.293 29.993 29.700 -0.000 0.000 1.039 264 E HN 0.285 nan 8.360 nan 0.000 0.418 265 L N 4.248 125.500 121.223 0.049 0.000 2.453 265 L HA 0.143 4.483 4.340 0.000 0.000 0.261 265 L C 0.175 177.077 176.870 0.055 0.000 1.179 265 L CA 0.066 54.936 54.840 0.050 0.000 0.813 265 L CB 0.302 42.378 42.059 0.029 0.000 1.110 265 L HN 0.638 nan 8.230 nan 0.000 0.466 266 N N 1.058 119.800 118.700 0.069 0.000 2.650 266 N HA -0.197 4.543 4.740 0.000 0.000 0.272 266 N C -0.794 174.840 175.510 0.207 0.000 1.058 266 N CA 0.686 53.792 53.050 0.094 0.000 0.765 266 N CB -0.863 37.569 38.487 -0.092 0.000 0.902 266 N HN 0.397 nan 8.380 nan 0.000 0.551 267 K N 1.158 121.699 120.400 0.235 0.000 2.234 267 K HA 0.234 4.554 4.320 0.000 0.000 0.277 267 K C 0.744 177.487 176.600 0.239 0.000 1.038 267 K CA -0.466 55.945 56.287 0.206 0.000 0.888 267 K CB 1.790 34.365 32.500 0.125 0.000 1.091 267 K HN 0.290 nan 8.250 nan 0.000 0.467 268 R N 3.680 124.293 120.500 0.190 0.000 2.340 268 R HA 0.182 4.522 4.340 0.000 0.000 0.300 268 R C -0.295 175.963 176.300 -0.071 0.000 1.069 268 R CA -0.369 55.676 56.100 -0.091 0.000 0.984 268 R CB 0.348 30.572 30.300 -0.127 0.000 1.003 268 R HN 0.492 nan 8.270 nan 0.000 0.459 269 L N 7.084 128.232 121.223 -0.126 0.000 2.334 269 L HA 0.102 4.442 4.340 0.000 0.000 0.286 269 L C 1.282 178.103 176.870 -0.081 0.000 1.108 269 L CA -0.569 54.220 54.840 -0.085 0.000 0.875 269 L CB 0.697 42.686 42.059 -0.116 0.000 1.246 269 L HN 0.723 nan 8.230 nan 0.000 0.439 270 I N 1.106 121.652 120.570 -0.039 0.000 2.361 270 I HA -0.099 4.072 4.170 0.000 0.000 0.251 270 I C 0.666 176.774 176.117 -0.015 0.000 1.133 270 I CA 1.297 62.583 61.300 -0.023 0.000 1.413 270 I CB -0.744 37.261 38.000 0.008 0.000 1.073 270 I HN 0.699 nan 8.210 nan 0.000 0.424 271 D N -1.196 119.198 120.400 -0.010 0.000 2.722 271 D HA 0.361 5.001 4.640 0.000 0.000 0.231 271 D C -1.235 175.031 176.300 -0.056 0.000 1.218 271 D CA -0.423 53.569 54.000 -0.015 0.000 0.753 271 D CB 1.298 42.125 40.800 0.044 0.000 1.471 271 D HN -0.067 nan 8.370 nan 0.000 0.455 272 I N 2.769 123.255 120.570 -0.141 0.000 2.448 272 I HA 0.714 4.884 4.170 0.000 0.000 0.281 272 I C 0.731 176.618 176.117 -0.383 0.000 1.027 272 I CA -0.430 60.715 61.300 -0.258 0.000 1.111 272 I CB 1.543 39.415 38.000 -0.214 0.000 1.236 272 I HN 0.418 nan 8.210 nan 0.000 0.452 273 G N 4.545 112.860 108.800 -0.809 0.000 3.243 273 G HA2 0.745 4.705 3.960 0.000 0.000 0.248 273 G HA3 0.745 4.705 3.960 0.000 0.000 0.248 273 G C -1.515 172.864 174.900 -0.868 0.000 1.267 273 G CA -0.309 44.306 45.100 -0.808 0.000 0.906 273 G HN 0.544 nan 8.290 nan 0.000 0.592 274 E N -1.899 118.024 120.200 -0.461 0.000 2.378 274 E HA 0.511 4.861 4.350 0.000 0.000 0.283 274 E C -0.240 176.465 176.600 0.175 0.000 0.979 274 E CA 0.113 56.465 56.400 -0.078 0.000 0.795 274 E CB 1.516 31.181 29.700 -0.059 0.000 1.221 274 E HN 1.859 nan 8.360 nan 0.000 0.428 275 G N 2.804 111.761 108.800 0.261 0.000 2.306 275 G HA2 -0.060 3.900 3.960 0.000 0.000 0.262 275 G HA3 -0.060 3.900 3.960 0.000 0.000 0.262 275 G C -0.606 174.417 174.900 0.205 0.000 1.263 275 G CA 0.075 45.296 45.100 0.202 0.000 1.088 275 G HN 0.704 nan 8.290 nan 0.000 0.489 276 D N -0.597 119.874 120.400 0.118 0.000 2.440 276 D HA 0.179 4.819 4.640 0.000 0.000 0.216 276 D C 1.253 177.550 176.300 -0.006 0.000 1.150 276 D CA 0.660 54.690 54.000 0.051 0.000 0.832 276 D CB 0.194 41.018 40.800 0.041 0.000 0.992 276 D HN 0.640 nan 8.370 nan 0.000 0.502 277 E N 1.234 121.446 120.200 0.020 0.000 2.130 277 E HA -0.125 4.225 4.350 0.000 0.000 0.196 277 E C -0.629 175.897 176.600 -0.123 0.000 0.998 277 E CA 1.485 57.877 56.400 -0.014 0.000 0.806 277 E CB -0.687 29.058 29.700 0.075 0.000 0.738 277 E HN 0.419 nan 8.360 nan 0.000 0.459 278 P HA 0.014 nan 4.420 nan 0.000 0.239 278 P C 0.015 177.256 177.300 -0.100 0.000 1.188 278 P CA 0.552 63.487 63.100 -0.276 0.000 0.794 278 P CB 0.258 31.591 31.700 -0.611 0.000 0.937 279 T N 1.162 115.671 114.554 -0.075 0.000 2.937 279 T HA 0.126 4.476 4.350 0.000 0.000 0.316 279 T C 0.433 174.927 174.700 -0.343 0.000 1.079 279 T CA 0.359 62.381 62.100 -0.130 0.000 1.131 279 T CB 0.683 69.519 68.868 -0.055 0.000 1.000 279 T HN -0.240 nan 8.240 nan 0.000 0.549 280 V N 3.103 122.585 119.914 -0.720 0.000 2.716 280 V HA 0.197 4.317 4.120 0.000 0.000 0.304 280 V C 0.212 176.108 176.094 -0.330 0.000 1.053 280 V CA -0.864 61.117 62.300 -0.531 0.000 0.984 280 V CB 1.733 33.131 31.823 -0.707 0.000 1.021 280 V HN 0.828 nan 8.190 nan 0.000 0.467 281 D N 2.627 122.909 120.400 -0.196 0.000 2.458 281 D HA 0.371 5.011 4.640 0.000 0.000 0.243 281 D C 1.102 177.336 176.300 -0.110 0.000 1.146 281 D CA 1.549 55.477 54.000 -0.120 0.000 0.877 281 D CB 1.107 41.863 40.800 -0.072 0.000 1.176 281 D HN 0.929 nan 8.370 nan 0.000 0.461 282 G N 1.233 109.985 108.800 -0.079 0.000 2.268 282 G HA2 -0.044 3.916 3.960 0.000 0.000 0.240 282 G HA3 -0.044 3.916 3.960 0.000 0.000 0.240 282 G C 0.659 175.525 174.900 -0.056 0.000 1.010 282 G CA 0.222 45.289 45.100 -0.055 0.000 0.618 282 G HN 1.427 nan 8.290 nan 0.000 0.516 283 G N -1.320 107.415 108.800 -0.109 0.000 2.650 283 G HA2 0.282 4.242 3.960 0.000 0.000 0.686 283 G HA3 0.282 4.242 3.960 0.000 0.000 0.686 283 G C -0.331 174.525 174.900 -0.075 0.000 1.205 283 G CA -0.169 44.882 45.100 -0.082 0.000 0.781 283 G HN 1.182 nan 8.290 nan 0.000 0.648 284 F N 0.593 120.601 119.950 0.096 0.000 2.541 284 F HA 0.320 4.847 4.527 0.000 0.000 0.378 284 F C 1.678 177.549 175.800 0.119 0.000 1.068 284 F CA -0.144 57.921 58.000 0.108 0.000 1.199 284 F CB 0.943 40.036 39.000 0.155 0.000 1.091 284 F HN 0.369 nan 8.300 nan 0.000 0.555 285 V N 5.936 125.994 119.914 0.241 0.000 2.584 285 V HA -0.179 3.941 4.120 0.000 0.000 0.303 285 V C 0.897 177.101 176.094 0.183 0.000 1.035 285 V CA 0.176 62.572 62.300 0.161 0.000 1.172 285 V CB -0.239 31.650 31.823 0.111 0.000 0.896 285 V HN 0.974 nan 8.190 nan 0.000 0.486 286 N N 2.240 121.023 118.700 0.137 0.000 2.753 286 N HA -0.258 4.482 4.740 0.000 0.000 0.251 286 N C -0.013 175.610 175.510 0.189 0.000 1.097 286 N CA 1.867 54.992 53.050 0.123 0.000 0.786 286 N CB -0.828 37.720 38.487 0.100 0.000 1.137 286 N HN 0.925 nan 8.380 nan 0.000 0.566 287 Y N -0.922 119.427 120.300 0.083 0.000 3.274 287 Y HA 0.515 5.065 4.550 0.000 0.000 0.174 287 Y C 1.370 177.324 175.900 0.089 0.000 0.880 287 Y CA 1.676 59.824 58.100 0.081 0.000 1.793 287 Y CB 0.372 38.889 38.460 0.094 0.000 1.409 287 Y HN 0.121 nan 8.280 nan 0.000 0.368 288 G N 0.424 109.324 108.800 0.167 0.000 2.373 288 G HA2 0.154 4.114 3.960 0.000 0.000 0.250 288 G HA3 0.154 4.114 3.960 0.000 0.000 0.250 288 G C -1.705 173.338 174.900 0.239 0.000 1.304 288 G CA -0.779 44.339 45.100 0.031 0.000 0.948 288 G HN 0.161 nan 8.290 nan 0.000 0.474 289 E N -0.596 119.683 120.200 0.132 0.000 2.179 289 E HA 0.567 4.917 4.350 0.000 0.000 0.275 289 E C -0.708 176.025 176.600 0.222 0.000 0.945 289 E CA -0.774 55.726 56.400 0.166 0.000 0.792 289 E CB 2.825 32.563 29.700 0.064 0.000 1.125 289 E HN 0.314 nan 8.360 nan 0.000 0.397 290 V N 2.252 122.328 119.914 0.270 0.000 2.481 290 V HA 0.274 4.394 4.120 0.000 0.000 0.286 290 V C -0.442 175.740 176.094 0.147 0.000 1.042 290 V CA -0.228 62.216 62.300 0.240 0.000 0.928 290 V CB 1.506 33.479 31.823 0.250 0.000 0.986 290 V HN 0.753 nan 8.190 nan 0.000 0.462 291 D N 2.498 122.987 120.400 0.148 0.000 2.914 291 D HA 0.505 5.145 4.640 0.000 0.000 0.236 291 D C -0.199 176.183 176.300 0.136 0.000 1.405 291 D CA 0.722 54.798 54.000 0.127 0.000 0.900 291 D CB 0.335 41.188 40.800 0.087 0.000 1.518 291 D HN 0.877 nan 8.370 nan 0.000 0.548 292 G N 1.113 110.025 108.800 0.186 0.000 2.364 292 G HA2 0.381 4.341 3.960 0.000 0.000 0.286 292 G HA3 0.381 4.341 3.960 0.000 0.000 0.286 292 G C -3.000 172.011 174.900 0.186 0.000 1.241 292 G CA -0.752 44.440 45.100 0.153 0.000 0.887 292 G HN 0.036 nan 8.290 nan 0.000 0.484 293 P HA 0.386 nan 4.420 nan 0.000 0.266 293 P C -1.193 176.183 177.300 0.128 0.000 1.215 293 P CA 0.385 63.515 63.100 0.049 0.000 0.763 293 P CB -0.049 31.678 31.700 0.047 0.000 0.806 294 Y N 0.346 120.664 120.300 0.030 0.000 2.634 294 Y HA 0.860 5.410 4.550 0.000 0.000 0.340 294 Y C -0.830 175.058 175.900 -0.021 0.000 1.058 294 Y CA -1.230 56.886 58.100 0.026 0.000 1.081 294 Y CB 0.859 39.340 38.460 0.035 0.000 1.295 294 Y HN 0.088 nan 8.280 nan 0.000 0.487 295 T N 2.960 117.652 114.554 0.230 0.000 2.886 295 T HA 0.511 4.861 4.350 0.000 0.000 0.292 295 T C -1.097 173.714 174.700 0.185 0.000 1.012 295 T CA -0.645 61.498 62.100 0.071 0.000 0.982 295 T CB 1.155 69.941 68.868 -0.138 0.000 1.018 295 T HN 0.639 nan 8.240 nan 0.000 0.451 296 L N 3.175 124.486 121.223 0.147 0.000 2.265 296 L HA 0.579 4.919 4.340 0.000 0.000 0.289 296 L C -0.468 176.441 176.870 0.066 0.000 1.033 296 L CA -0.928 53.980 54.840 0.113 0.000 0.814 296 L CB 1.274 43.403 42.059 0.116 0.000 1.203 296 L HN 0.330 nan 8.230 nan 0.000 0.423 297 V N 3.786 123.744 119.914 0.073 0.000 2.427 297 V HA 0.211 4.331 4.120 0.000 0.000 0.286 297 V C 0.378 176.502 176.094 0.050 0.000 1.034 297 V CA -0.853 61.492 62.300 0.076 0.000 0.893 297 V CB 1.774 33.669 31.823 0.120 0.000 0.982 297 V HN 0.637 nan 8.190 nan 0.000 0.452 298 K N 3.601 124.031 120.400 0.049 0.000 2.447 298 K HA 0.439 4.759 4.320 0.000 0.000 0.281 298 K C 0.856 177.485 176.600 0.048 0.000 1.031 298 K CA 1.106 57.422 56.287 0.049 0.000 1.019 298 K CB 0.023 32.559 32.500 0.059 0.000 0.918 298 K HN 1.096 nan 8.250 nan 0.000 0.476 299 G N 2.595 111.419 108.800 0.039 0.000 2.512 299 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 299 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 299 G C -0.613 174.294 174.900 0.011 0.000 1.199 299 G CA -0.067 45.050 45.100 0.027 0.000 0.941 299 G HN 0.917 nan 8.290 nan 0.000 0.569 300 S N -1.353 114.347 115.700 0.001 0.000 2.681 300 S HA 0.821 5.291 4.470 0.000 0.000 0.299 300 S C -0.543 174.038 174.600 -0.033 0.000 1.113 300 S CA -0.172 58.016 58.200 -0.020 0.000 1.013 300 S CB 2.379 65.565 63.200 -0.024 0.000 1.076 300 S HN 1.612 nan 8.310 nan 0.000 0.534 301 V N 2.554 122.433 119.914 -0.057 0.000 2.638 301 V HA 0.512 4.632 4.120 0.000 0.000 0.306 301 V C -2.251 173.785 176.094 -0.096 0.000 1.052 301 V CA -1.871 60.378 62.300 -0.086 0.000 0.885 301 V CB 1.850 33.605 31.823 -0.113 0.000 0.999 301 V HN 0.920 nan 8.190 nan 0.000 0.424 302 P HA 0.315 nan 4.420 nan 0.000 0.269 302 P C 0.212 177.444 177.300 -0.113 0.000 1.217 302 P CA 0.972 64.010 63.100 -0.104 0.000 0.783 302 P CB 0.586 32.219 31.700 -0.111 0.000 0.898 303 G N 0.933 109.674 108.800 -0.098 0.000 2.730 303 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 303 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 303 G C -3.177 171.687 174.900 -0.061 0.000 1.343 303 G CA -0.629 44.419 45.100 -0.087 0.000 0.826 303 G HN 0.648 nan 8.290 nan 0.000 0.582 304 P HA 0.405 nan 4.420 nan 0.000 0.285 304 P C -0.767 176.526 177.300 -0.011 0.000 1.285 304 P CA -0.681 62.411 63.100 -0.013 0.000 0.854 304 P CB 1.065 32.775 31.700 0.016 0.000 1.180 305 D N 1.336 121.732 120.400 -0.007 0.000 2.493 305 D HA -0.019 4.621 4.640 0.000 0.000 0.240 305 D C 0.845 177.215 176.300 0.118 0.000 1.142 305 D CA 0.852 54.847 54.000 -0.008 0.000 0.872 305 D CB 0.233 41.054 40.800 0.034 0.000 1.173 305 D HN 0.455 nan 8.370 nan 0.000 0.467 306 K N -0.292 120.208 120.400 0.166 0.000 3.582 306 K HA -0.181 4.139 4.320 0.000 0.000 0.257 306 K C 0.716 177.477 176.600 0.268 0.000 1.145 306 K CA 0.506 56.969 56.287 0.293 0.000 1.005 306 K CB -0.724 31.915 32.500 0.232 0.000 1.309 306 K HN 0.379 nan 8.250 nan 0.000 0.540 307 R N 1.870 122.457 120.500 0.144 0.000 2.594 307 R HA 0.246 4.586 4.340 0.000 0.000 0.272 307 R C -0.254 176.064 176.300 0.030 0.000 1.074 307 R CA -0.389 55.768 56.100 0.095 0.000 1.105 307 R CB 0.422 30.724 30.300 0.003 0.000 1.008 307 R HN 0.124 nan 8.270 nan 0.000 0.472 308 L N 5.407 126.590 121.223 -0.067 0.000 2.410 308 L HA 0.202 4.542 4.340 0.000 0.000 0.273 308 L C -0.861 175.819 176.870 -0.316 0.000 1.152 308 L CA 0.101 54.710 54.840 -0.386 0.000 0.855 308 L CB 1.157 43.004 42.059 -0.354 0.000 1.129 308 L HN 0.395 nan 8.230 nan 0.000 0.463 309 V N 3.233 122.925 119.914 -0.370 0.000 2.769 309 V HA 0.718 4.838 4.120 0.000 0.000 0.312 309 V C -0.194 175.653 176.094 -0.412 0.000 1.061 309 V CA -0.994 61.079 62.300 -0.378 0.000 0.931 309 V CB 1.749 33.326 31.823 -0.409 0.000 1.010 309 V HN 0.780 nan 8.190 nan 0.000 0.433 310 R N 2.146 122.409 120.500 -0.396 0.000 2.637 310 R HA 0.672 5.012 4.340 0.000 0.000 0.291 310 R C -1.671 174.596 176.300 -0.055 0.000 0.963 310 R CA -0.377 55.625 56.100 -0.163 0.000 0.901 310 R CB 2.188 32.418 30.300 -0.118 0.000 1.160 310 R HN 0.739 nan 8.270 nan 0.000 0.457 311 F N 1.687 121.817 119.950 0.301 0.000 2.458 311 F HA 0.561 5.088 4.527 0.000 0.000 0.330 311 F C 0.715 176.721 175.800 0.344 0.000 1.082 311 F CA -0.685 57.430 58.000 0.192 0.000 0.995 311 F CB 1.398 40.278 39.000 -0.199 0.000 1.170 311 F HN 0.180 nan 8.300 nan 0.000 0.478 312 R N 2.511 123.263 120.500 0.420 0.000 2.594 312 R HA 0.428 4.768 4.340 0.000 0.000 0.265 312 R C -3.541 172.995 176.300 0.394 0.000 1.070 312 R CA -1.963 54.291 56.100 0.258 0.000 0.909 312 R CB 2.425 32.359 30.300 -0.610 0.000 1.243 312 R HN 0.259 nan 8.270 nan 0.000 0.455 313 P HA 0.052 nan 4.420 nan 0.000 0.267 313 P C -0.544 176.865 177.300 0.182 0.000 1.209 313 P CA 0.198 63.491 63.100 0.322 0.000 0.763 313 P CB 0.787 32.543 31.700 0.093 0.000 0.816 314 A N 3.657 126.597 122.820 0.200 0.000 2.603 314 A HA -0.004 4.316 4.320 0.000 0.000 0.235 314 A C 1.431 179.058 177.584 0.071 0.000 1.035 314 A CA 0.527 52.642 52.037 0.129 0.000 0.755 314 A CB -0.453 18.642 19.000 0.158 0.000 0.954 314 A HN 0.567 nan 8.150 nan 0.000 0.511 315 V N 0.495 120.428 119.914 0.031 0.000 3.506 315 V HA 0.246 4.366 4.120 0.000 0.000 0.263 315 V C 0.795 176.894 176.094 0.008 0.000 1.203 315 V CA 1.083 63.391 62.300 0.013 0.000 1.133 315 V CB -0.918 30.897 31.823 -0.014 0.000 0.802 315 V HN 0.956 nan 8.190 nan 0.000 0.459 316 R N -0.112 120.391 120.500 0.005 0.000 2.837 316 R HA 0.544 4.884 4.340 0.000 0.000 0.245 316 R C -3.348 172.935 176.300 -0.028 0.000 1.712 316 R CA -1.247 54.847 56.100 -0.010 0.000 1.539 316 R CB 0.135 30.426 30.300 -0.016 0.000 1.490 316 R HN 0.241 nan 8.270 nan 0.000 0.667 317 P HA 0.274 nan 4.420 nan 0.000 0.277 317 P C -0.290 176.944 177.300 -0.111 0.000 1.240 317 P CA -0.647 62.398 63.100 -0.090 0.000 0.798 317 P CB 0.901 32.587 31.700 -0.023 0.000 0.979 318 N N -0.008 118.576 118.700 -0.193 0.000 2.454 318 N HA 0.055 4.795 4.740 0.000 0.000 0.177 318 N C -0.183 175.254 175.510 -0.122 0.000 1.049 318 N CA 0.767 53.735 53.050 -0.137 0.000 0.887 318 N CB 0.248 38.653 38.487 -0.138 0.000 1.095 318 N HN 0.469 nan 8.380 nan 0.000 0.446 319 D N 0.680 120.963 120.400 -0.196 0.000 2.340 319 D HA 0.192 4.832 4.640 0.000 0.000 0.243 319 D C -0.143 176.188 176.300 0.052 0.000 0.988 319 D CA -0.349 53.611 54.000 -0.066 0.000 0.959 319 D CB 1.673 42.449 40.800 -0.039 0.000 1.226 319 D HN -0.140 nan 8.370 nan 0.000 0.509 320 Q N 0.501 120.360 119.800 0.099 0.000 2.299 320 Q HA 0.336 4.676 4.340 0.000 0.000 0.246 320 Q C -2.483 173.627 176.000 0.184 0.000 0.935 320 Q CA -1.248 54.624 55.803 0.115 0.000 0.887 320 Q CB 0.918 29.697 28.738 0.069 0.000 1.223 320 Q HN 0.020 nan 8.270 nan 0.000 0.439 321 P HA 0.151 nan 4.420 nan 0.000 0.268 321 P C -1.326 176.007 177.300 0.054 0.000 1.205 321 P CA 0.094 63.257 63.100 0.105 0.000 0.771 321 P CB 0.638 32.376 31.700 0.062 0.000 0.858 322 R N 2.425 122.934 120.500 0.015 0.000 2.547 322 R HA 0.316 4.656 4.340 0.000 0.000 0.280 322 R C -0.293 175.991 176.300 -0.027 0.000 1.630 322 R CA -0.398 55.706 56.100 0.006 0.000 1.470 322 R CB 0.197 30.512 30.300 0.024 0.000 1.178 322 R HN 0.425 nan 8.270 nan 0.000 0.591 323 L N 1.679 122.888 121.223 -0.024 0.000 2.503 323 L HA 0.004 4.344 4.340 0.000 0.000 0.287 323 L C 0.056 176.908 176.870 -0.030 0.000 1.252 323 L CA 0.124 54.944 54.840 -0.033 0.000 0.835 323 L CB 0.126 42.170 42.059 -0.025 0.000 1.099 323 L HN 0.633 nan 8.230 nan 0.000 0.516 324 D N 0.263 120.642 120.400 -0.036 0.000 2.982 324 D HA -0.140 4.500 4.640 0.000 0.000 0.207 324 D C -2.312 173.976 176.300 -0.019 0.000 1.258 324 D CA 0.119 54.102 54.000 -0.029 0.000 0.758 324 D CB -1.038 39.747 40.800 -0.025 0.000 0.886 324 D HN 0.336 nan 8.370 nan 0.000 0.389 325 P HA 0.037 nan 4.420 nan 0.000 0.269 325 P C -0.061 177.240 177.300 0.002 0.000 1.209 325 P CA -0.216 62.879 63.100 -0.008 0.000 0.776 325 P CB 0.644 32.337 31.700 -0.011 0.000 0.876 326 E N 1.757 121.963 120.200 0.010 0.000 2.180 326 E HA 0.181 4.531 4.350 0.000 0.000 0.283 326 E C -0.984 175.631 176.600 0.025 0.000 1.061 326 E CA -0.441 55.969 56.400 0.017 0.000 0.861 326 E CB 0.372 30.083 29.700 0.018 0.000 1.056 326 E HN 0.104 nan 8.360 nan 0.000 0.407 327 V N 7.004 126.935 119.914 0.028 0.000 2.334 327 V HA 0.187 4.307 4.120 0.000 0.000 0.267 327 V C 1.172 177.298 176.094 0.053 0.000 1.040 327 V CA -0.240 62.082 62.300 0.037 0.000 0.866 327 V CB 0.963 32.805 31.823 0.031 0.000 1.019 327 V HN 0.750 nan 8.190 nan 0.000 0.468 328 R N 2.863 123.406 120.500 0.072 0.000 2.210 328 R HA 0.143 4.483 4.340 0.000 0.000 0.203 328 R C -0.331 176.077 176.300 0.180 0.000 1.010 328 R CA 0.618 56.776 56.100 0.096 0.000 1.008 328 R CB 0.411 30.759 30.300 0.079 0.000 0.923 328 R HN 0.631 nan 8.270 nan 0.000 0.469 329 Y N -0.560 119.734 120.300 -0.009 0.000 2.436 329 Y HA 0.271 4.821 4.550 0.000 0.000 0.327 329 Y C -1.730 174.136 175.900 -0.056 0.000 1.138 329 Y CA -1.411 56.671 58.100 -0.030 0.000 1.042 329 Y CB 1.469 39.908 38.460 -0.034 0.000 1.302 329 Y HN -0.371 nan 8.280 nan 0.000 0.439 330 V N 4.943 124.441 119.914 -0.693 0.000 2.409 330 V HA 0.419 4.539 4.120 0.000 0.000 0.291 330 V C -0.094 175.320 176.094 -1.133 0.000 1.020 330 V CA -0.808 61.084 62.300 -0.680 0.000 0.848 330 V CB 1.619 33.261 31.823 -0.302 0.000 0.990 330 V HN 0.805 nan 8.190 nan 0.000 0.430 331 S N 3.943 119.020 115.700 -1.038 0.000 2.528 331 S HA 0.252 4.722 4.470 0.000 0.000 0.277 331 S C 0.779 175.154 174.600 -0.373 0.000 1.297 331 S CA -0.425 57.307 58.200 -0.779 0.000 1.052 331 S CB 0.158 62.900 63.200 -0.763 0.000 0.917 331 S HN 0.766 nan 8.310 nan 0.000 0.492 332 N N 3.072 121.641 118.700 -0.219 0.000 2.200 332 N HA 0.060 4.800 4.740 0.000 0.000 0.224 332 N C -0.169 175.278 175.510 -0.106 0.000 1.179 332 N CA -0.151 52.804 53.050 -0.158 0.000 0.877 332 N CB 0.476 38.895 38.487 -0.113 0.000 1.072 332 N HN 0.755 nan 8.380 nan 0.000 0.519 333 E N 1.557 121.723 120.200 -0.056 0.000 2.414 333 E HA -0.001 4.349 4.350 0.000 0.000 0.263 333 E C -0.075 176.499 176.600 -0.043 0.000 1.000 333 E CA 0.060 56.453 56.400 -0.011 0.000 0.914 333 E CB 0.693 30.425 29.700 0.054 0.000 0.948 333 E HN -0.027 nan 8.360 nan 0.000 0.444 334 S N 3.390 119.063 115.700 -0.045 0.000 2.558 334 S HA -0.060 4.410 4.470 0.000 0.000 0.291 334 S C 0.668 175.249 174.600 -0.032 0.000 1.306 334 S CA -0.248 57.916 58.200 -0.060 0.000 1.056 334 S CB 0.262 63.439 63.200 -0.038 0.000 0.836 334 S HN 0.562 nan 8.310 nan 0.000 0.504 335 N N 2.877 121.552 118.700 -0.041 0.000 2.383 335 N HA 0.092 4.832 4.740 0.000 0.000 0.192 335 N C -0.471 175.048 175.510 0.015 0.000 1.141 335 N CA 0.326 53.379 53.050 0.005 0.000 0.851 335 N CB 0.240 38.748 38.487 0.035 0.000 0.976 335 N HN 0.639 nan 8.380 nan 0.000 0.465 336 Q N 0.101 119.902 119.800 0.003 0.000 2.400 336 Q HA 0.595 4.935 4.340 0.000 0.000 0.255 336 Q C 0.179 176.183 176.000 0.006 0.000 1.008 336 Q CA -0.627 55.180 55.803 0.007 0.000 0.841 336 Q CB 1.635 30.375 28.738 0.003 0.000 1.220 336 Q HN 0.211 nan 8.270 nan 0.000 0.474 337 G N 0.000 108.806 108.800 0.010 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 45.105 45.100 0.009 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925