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 1b63_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHXMPIQVLP PQLANQIAAG EVVERPASVV KELVENSLDA GATRIDIDIE DATA SEQUENCE RGGAKLIRIR DNGCGIKKDE LALALARHAT SKIASLDDLE AIISLGFRGE DATA SEQUENCE ALASISSVSR LTLTSRTAEQ QEAWQAYAEG RDMNVTVKPA AHPVGTTLEV DATA SEQUENCE LDLFYNTPAR RKFLRTEKTE FNHIDEIIRR IALARFDVTI NLSHNGKIVR DATA SEQUENCE QYRAVPEGGQ KERRLGAICG TAFLEQALAI EWQHGDLTLR GWVADPNHTT DATA SEQUENCE PALAEIQYCY VNGRMMRDRL INHAIRQACE DKLGADQQPA FVLYLEIDPH DATA SEQUENCE QVDVNVHPAK HEVRFHQSRL VHDFIYQGVL SVLQ 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.624 174.600 0.040 0.000 1.055 -2 S CA 0.000 58.221 58.200 0.034 0.000 1.107 -2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 P HA 0.384 nan 4.420 nan 0.000 0.274 2 P C -0.877 176.414 177.300 -0.015 0.000 1.231 2 P CA -0.275 62.804 63.100 -0.036 0.000 0.790 2 P CB 0.853 32.528 31.700 -0.042 0.000 0.951 3 I N 1.689 122.252 120.570 -0.012 0.000 2.517 3 I HA 0.090 4.260 4.170 0.001 0.000 0.285 3 I C 0.875 176.988 176.117 -0.007 0.000 1.106 3 I CA 0.584 61.880 61.300 -0.006 0.000 1.402 3 I CB -0.039 37.957 38.000 -0.006 0.000 1.399 3 I HN 0.401 nan 8.210 nan 0.000 0.535 4 Q N 4.898 124.697 119.800 -0.003 0.000 2.345 4 Q HA 0.396 4.737 4.340 0.001 0.000 0.275 4 Q C -1.236 174.765 176.000 0.001 0.000 1.063 4 Q CA -0.750 55.052 55.803 -0.002 0.000 0.819 4 Q CB 2.722 31.459 28.738 -0.003 0.000 1.356 4 Q HN 0.429 nan 8.270 nan 0.000 0.418 5 V N 3.996 123.911 119.914 0.002 0.000 2.788 5 V HA -0.015 4.106 4.120 0.001 0.000 0.307 5 V C 0.386 176.484 176.094 0.006 0.000 1.069 5 V CA 0.379 62.682 62.300 0.005 0.000 1.173 5 V CB 0.192 32.019 31.823 0.006 0.000 0.925 5 V HN 0.697 nan 8.190 nan 0.000 0.492 6 L N 6.354 127.582 121.223 0.008 0.000 2.397 6 L HA 0.322 4.663 4.340 0.001 0.000 0.271 6 L C -2.007 174.868 176.870 0.008 0.000 1.148 6 L CA -1.540 53.304 54.840 0.007 0.000 0.825 6 L CB 0.485 42.548 42.059 0.007 0.000 1.117 6 L HN 0.481 nan 8.230 nan 0.000 0.456 7 P HA 0.046 nan 4.420 nan 0.000 0.267 7 P C -2.062 175.242 177.300 0.006 0.000 1.200 7 P CA -0.845 62.258 63.100 0.006 0.000 0.772 7 P CB 0.235 31.939 31.700 0.005 0.000 0.855 8 P HA -0.267 nan 4.420 nan 0.000 0.214 8 P C 1.583 178.883 177.300 0.001 0.000 1.169 8 P CA 1.530 64.632 63.100 0.004 0.000 0.908 8 P CB -0.069 31.634 31.700 0.005 0.000 0.791 9 Q N -0.909 118.894 119.800 0.006 0.000 2.077 9 Q HA -0.226 4.115 4.340 0.001 0.000 0.206 9 Q C 2.049 178.049 176.000 0.000 0.000 0.989 9 Q CA 1.531 57.338 55.803 0.007 0.000 0.853 9 Q CB -0.773 27.973 28.738 0.013 0.000 0.907 9 Q HN 0.061 nan 8.270 nan 0.000 0.418 10 L N 0.419 121.641 121.223 -0.002 0.000 2.046 10 L HA -0.086 4.255 4.340 0.001 0.000 0.208 10 L C 2.198 179.064 176.870 -0.006 0.000 1.077 10 L CA 2.166 57.002 54.840 -0.006 0.000 0.747 10 L CB -0.876 41.180 42.059 -0.005 0.000 0.896 10 L HN 0.269 nan 8.230 nan 0.000 0.432 11 A N -0.412 122.406 122.820 -0.003 0.000 1.908 11 A HA -0.233 4.088 4.320 0.001 0.000 0.218 11 A C 2.110 179.688 177.584 -0.010 0.000 1.181 11 A CA 1.942 53.978 52.037 -0.001 0.000 0.627 11 A CB -0.802 18.202 19.000 0.007 0.000 0.818 11 A HN 0.631 nan 8.150 nan 0.000 0.445 12 N N -0.257 118.434 118.700 -0.016 0.000 2.244 12 N HA -0.149 4.592 4.740 0.001 0.000 0.183 12 N C 1.866 177.369 175.510 -0.010 0.000 1.016 12 N CA 1.453 54.489 53.050 -0.023 0.000 0.866 12 N CB -0.324 38.150 38.487 -0.021 0.000 0.980 12 N HN 0.687 nan 8.380 nan 0.000 0.430 13 Q N 0.394 120.191 119.800 -0.004 0.000 2.172 13 Q HA 0.060 4.401 4.340 0.001 0.000 0.200 13 Q C 2.087 178.079 176.000 -0.012 0.000 0.964 13 Q CA 0.672 56.475 55.803 -0.000 0.000 0.855 13 Q CB 0.076 28.810 28.738 -0.008 0.000 0.918 13 Q HN 0.396 nan 8.270 nan 0.000 0.444 14 I N 0.590 121.150 120.570 -0.017 0.000 2.315 14 I HA -0.246 3.925 4.170 0.001 0.000 0.248 14 I C 2.363 178.463 176.117 -0.029 0.000 1.117 14 I CA 0.893 62.179 61.300 -0.024 0.000 1.404 14 I CB -0.331 37.657 38.000 -0.019 0.000 1.071 14 I HN 0.154 nan 8.210 nan 0.000 0.419 15 A N 0.751 123.556 122.820 -0.026 0.000 1.898 15 A HA -0.081 4.240 4.320 0.001 0.000 0.216 15 A C 2.542 180.105 177.584 -0.035 0.000 1.181 15 A CA 1.579 53.594 52.037 -0.036 0.000 0.620 15 A CB -0.723 18.254 19.000 -0.039 0.000 0.819 15 A HN 0.405 nan 8.150 nan 0.000 0.442 16 A N -0.414 122.399 122.820 -0.012 0.000 1.972 16 A HA 0.121 4.442 4.320 0.001 0.000 0.219 16 A C 2.311 179.909 177.584 0.022 0.000 1.169 16 A CA 1.771 53.820 52.037 0.019 0.000 0.635 16 A CB -1.237 17.801 19.000 0.063 0.000 0.810 16 A HN 0.735 nan 8.150 nan 0.000 0.446 17 G N -0.607 108.186 108.800 -0.013 0.000 2.471 17 G HA2 -0.128 3.833 3.960 0.001 0.000 0.219 17 G HA3 -0.128 3.833 3.960 0.001 0.000 0.219 17 G C 1.313 176.183 174.900 -0.050 0.000 1.125 17 G CA 0.933 46.005 45.100 -0.046 0.000 0.775 17 G HN 0.684 nan 8.290 nan 0.000 0.548 18 E N -0.979 119.189 120.200 -0.054 0.000 2.400 18 E HA 0.168 4.518 4.350 0.001 0.000 0.195 18 E C 2.010 178.558 176.600 -0.087 0.000 1.012 18 E CA 0.018 56.369 56.400 -0.081 0.000 0.875 18 E CB 0.636 30.267 29.700 -0.116 0.000 0.859 18 E HN 0.274 nan 8.360 nan 0.000 0.498 19 V N 0.058 119.937 119.914 -0.059 0.000 3.484 19 V HA 0.110 4.231 4.120 0.001 0.000 0.252 19 V C 0.057 176.152 176.094 0.003 0.000 1.282 19 V CA 0.240 62.504 62.300 -0.060 0.000 1.104 19 V CB 1.332 33.107 31.823 -0.081 0.000 0.868 19 V HN -0.121 nan 8.190 nan 0.000 0.457 20 V N 2.833 122.772 119.914 0.041 0.000 2.275 20 V HA 0.312 4.433 4.120 0.001 0.000 0.272 20 V C 1.057 177.248 176.094 0.162 0.000 1.028 20 V CA 0.280 62.641 62.300 0.101 0.000 0.810 20 V CB 0.933 32.835 31.823 0.132 0.000 1.043 20 V HN 0.702 nan 8.190 nan 0.000 0.453 21 E N 5.702 125.975 120.200 0.123 0.000 2.276 21 E HA 0.126 4.477 4.350 0.001 0.000 0.193 21 E C 0.806 177.514 176.600 0.180 0.000 0.983 21 E CA -0.066 56.390 56.400 0.093 0.000 0.861 21 E CB 0.686 30.400 29.700 0.022 0.000 0.817 21 E HN 0.698 nan 8.360 nan 0.000 0.485 22 R N -1.432 119.164 120.500 0.161 0.000 2.741 22 R HA 0.280 4.621 4.340 0.001 0.000 0.274 22 R C -2.618 173.697 176.300 0.025 0.000 1.029 22 R CA -1.524 54.661 56.100 0.141 0.000 0.880 22 R CB 0.426 30.743 30.300 0.028 0.000 1.264 22 R HN -0.330 nan 8.270 nan 0.000 0.465 23 P HA -0.229 nan 4.420 nan 0.000 0.216 23 P C 1.267 178.548 177.300 -0.032 0.000 1.154 23 P CA 2.888 65.955 63.100 -0.055 0.000 0.865 23 P CB -0.083 31.600 31.700 -0.028 0.000 0.789 24 A N -0.908 121.901 122.820 -0.019 0.000 1.986 24 A HA -0.219 4.102 4.320 0.001 0.000 0.220 24 A C 2.283 179.862 177.584 -0.009 0.000 1.171 24 A CA 2.262 54.287 52.037 -0.020 0.000 0.640 24 A CB -1.493 17.510 19.000 0.004 0.000 0.811 24 A HN 0.171 nan 8.150 nan 0.000 0.451 25 S N -0.542 115.163 115.700 0.007 0.000 2.368 25 S HA -0.104 4.367 4.470 0.001 0.000 0.224 25 S C 1.862 176.468 174.600 0.010 0.000 1.029 25 S CA 1.309 59.527 58.200 0.031 0.000 0.988 25 S CB -0.450 62.784 63.200 0.057 0.000 0.838 25 S HN 0.369 nan 8.310 nan 0.000 0.462 26 V N 1.706 121.613 119.914 -0.011 0.000 2.343 26 V HA -0.136 3.985 4.120 0.001 0.000 0.247 26 V C 2.320 178.405 176.094 -0.016 0.000 1.051 26 V CA 1.354 63.640 62.300 -0.023 0.000 1.036 26 V CB -0.787 31.005 31.823 -0.053 0.000 0.654 26 V HN 0.331 nan 8.190 nan 0.000 0.451 27 V N 0.143 120.046 119.914 -0.018 0.000 2.343 27 V HA -0.254 3.867 4.120 0.001 0.000 0.247 27 V C 2.568 178.656 176.094 -0.011 0.000 1.051 27 V CA 2.135 64.425 62.300 -0.015 0.000 1.036 27 V CB -0.737 31.069 31.823 -0.027 0.000 0.654 27 V HN 0.519 nan 8.190 nan 0.000 0.451 28 K N 0.287 120.682 120.400 -0.008 0.000 1.991 28 K HA -0.237 4.084 4.320 0.001 0.000 0.212 28 K C 2.115 178.717 176.600 0.004 0.000 1.049 28 K CA 1.960 58.248 56.287 0.000 0.000 0.932 28 K CB -0.352 32.161 32.500 0.021 0.000 0.717 28 K HN 0.422 nan 8.250 nan 0.000 0.441 29 E N 1.035 121.236 120.200 0.001 0.000 2.077 29 E HA -0.148 4.203 4.350 0.001 0.000 0.193 29 E C 2.249 178.844 176.600 -0.008 0.000 0.989 29 E CA 0.975 57.369 56.400 -0.010 0.000 0.800 29 E CB -0.268 29.420 29.700 -0.020 0.000 0.746 29 E HN 0.388 nan 8.360 nan 0.000 0.452 30 L N 0.283 121.503 121.223 -0.004 0.000 2.072 30 L HA -0.110 4.231 4.340 0.001 0.000 0.205 30 L C 2.544 179.419 176.870 0.008 0.000 1.079 30 L CA 0.688 55.529 54.840 0.002 0.000 0.752 30 L CB -0.559 41.503 42.059 0.004 0.000 0.906 30 L HN -0.015 nan 8.230 nan 0.000 0.436 31 V N 0.059 119.977 119.914 0.007 0.000 2.427 31 V HA -0.232 3.889 4.120 0.001 0.000 0.248 31 V C 2.346 178.448 176.094 0.014 0.000 1.051 31 V CA 1.616 63.922 62.300 0.010 0.000 1.048 31 V CB -0.513 31.311 31.823 0.001 0.000 0.666 31 V HN 0.460 nan 8.190 nan 0.000 0.456 32 E N 0.264 120.471 120.200 0.013 0.000 2.153 32 E HA -0.201 4.150 4.350 0.001 0.000 0.194 32 E C 2.014 178.627 176.600 0.021 0.000 0.988 32 E CA 1.112 57.525 56.400 0.021 0.000 0.811 32 E CB -0.223 29.491 29.700 0.022 0.000 0.746 32 E HN 0.580 nan 8.360 nan 0.000 0.466 33 N N 0.494 119.201 118.700 0.013 0.000 2.142 33 N HA -0.078 4.663 4.740 0.001 0.000 0.186 33 N C 1.870 177.393 175.510 0.021 0.000 1.023 33 N CA 0.915 53.973 53.050 0.013 0.000 0.852 33 N CB -0.232 38.258 38.487 0.005 0.000 0.998 33 N HN -0.023 nan 8.380 nan 0.000 0.424 34 S N 1.108 116.822 115.700 0.023 0.000 2.382 34 S HA 0.020 4.491 4.470 0.001 0.000 0.228 34 S C 2.119 176.738 174.600 0.032 0.000 1.027 34 S CA 0.614 58.831 58.200 0.030 0.000 0.991 34 S CB -0.186 63.033 63.200 0.032 0.000 0.823 34 S HN 0.247 nan 8.310 nan 0.000 0.469 35 L N 1.325 122.567 121.223 0.031 0.000 2.027 35 L HA -0.127 4.214 4.340 0.001 0.000 0.206 35 L C 2.086 178.980 176.870 0.040 0.000 1.074 35 L CA 1.101 55.962 54.840 0.035 0.000 0.745 35 L CB -0.628 41.452 42.059 0.036 0.000 0.898 35 L HN 0.177 nan 8.230 nan 0.000 0.433 36 D N 0.316 120.740 120.400 0.040 0.000 2.218 36 D HA -0.132 4.508 4.640 0.001 0.000 0.204 36 D C 1.972 178.296 176.300 0.039 0.000 0.976 36 D CA 1.322 55.348 54.000 0.043 0.000 0.853 36 D CB 0.072 40.898 40.800 0.043 0.000 0.939 36 D HN 0.307 nan 8.370 nan 0.000 0.481 37 A N -0.384 122.457 122.820 0.035 0.000 2.238 37 A HA 0.388 4.709 4.320 0.001 0.000 0.208 37 A C 1.715 179.321 177.584 0.036 0.000 1.177 37 A CA 0.989 53.046 52.037 0.033 0.000 0.804 37 A CB -0.234 18.785 19.000 0.031 0.000 0.823 37 A HN 0.232 nan 8.150 nan 0.000 0.482 38 G N -1.806 107.017 108.800 0.038 0.000 2.136 38 G HA2 0.083 4.044 3.960 0.001 0.000 0.242 38 G HA3 0.083 4.044 3.960 0.001 0.000 0.242 38 G C 0.437 175.360 174.900 0.039 0.000 0.989 38 G CA 0.268 45.391 45.100 0.038 0.000 0.682 38 G HN 1.616 nan 8.290 nan 0.000 0.522 39 A N -0.583 122.261 122.820 0.040 0.000 2.498 39 A HA 0.637 4.958 4.320 0.001 0.000 0.239 39 A C 1.342 178.951 177.584 0.041 0.000 1.068 39 A CA 1.677 53.739 52.037 0.042 0.000 0.766 39 A CB 0.468 19.494 19.000 0.043 0.000 1.003 39 A HN 0.699 nan 8.150 nan 0.000 0.497 40 T N 0.536 115.116 114.554 0.043 0.000 2.969 40 T HA 0.186 4.537 4.350 0.001 0.000 0.250 40 T C 0.824 175.552 174.700 0.046 0.000 1.021 40 T CA 0.446 62.572 62.100 0.044 0.000 1.003 40 T CB -0.071 68.822 68.868 0.042 0.000 1.040 40 T HN 0.702 nan 8.240 nan 0.000 0.492 41 R N 1.049 121.576 120.500 0.045 0.000 2.575 41 R HA 0.626 4.967 4.340 0.001 0.000 0.293 41 R C -1.959 174.370 176.300 0.049 0.000 0.983 41 R CA -0.502 55.626 56.100 0.047 0.000 0.887 41 R CB 1.008 31.333 30.300 0.042 0.000 1.184 41 R HN 0.161 nan 8.270 nan 0.000 0.445 42 I N 3.744 124.346 120.570 0.052 0.000 2.478 42 I HA 0.287 4.458 4.170 0.001 0.000 0.287 42 I C -0.950 175.201 176.117 0.057 0.000 1.042 42 I CA -0.833 60.498 61.300 0.052 0.000 1.067 42 I CB 2.209 40.236 38.000 0.045 0.000 1.233 42 I HN 0.468 nan 8.210 nan 0.000 0.431 43 D N 8.086 128.518 120.400 0.054 0.000 2.303 43 D HA 0.520 5.161 4.640 0.001 0.000 0.236 43 D C -0.432 175.902 176.300 0.057 0.000 1.068 43 D CA -0.132 53.900 54.000 0.053 0.000 0.830 43 D CB 2.627 43.452 40.800 0.041 0.000 1.109 43 D HN 0.306 nan 8.370 nan 0.000 0.496 44 I N 2.044 122.654 120.570 0.066 0.000 2.389 44 I HA 0.201 4.371 4.170 0.001 0.000 0.288 44 I C -0.352 175.815 176.117 0.084 0.000 0.999 44 I CA -0.748 60.594 61.300 0.070 0.000 1.129 44 I CB 1.740 39.783 38.000 0.072 0.000 1.288 44 I HN 0.001 nan 8.210 nan 0.000 0.444 45 D N 7.538 127.983 120.400 0.075 0.000 2.391 45 D HA 0.511 5.152 4.640 0.001 0.000 0.245 45 D C -0.518 175.839 176.300 0.096 0.000 1.069 45 D CA -0.230 53.819 54.000 0.082 0.000 0.831 45 D CB 2.725 43.558 40.800 0.056 0.000 1.204 45 D HN 0.136 nan 8.370 nan 0.000 0.503 46 I N 1.251 121.904 120.570 0.138 0.000 2.569 46 I HA 0.303 4.474 4.170 0.001 0.000 0.296 46 I C 0.258 176.506 176.117 0.217 0.000 1.028 46 I CA -0.660 60.735 61.300 0.159 0.000 1.082 46 I CB 1.929 40.044 38.000 0.192 0.000 1.264 46 I HN 0.183 nan 8.210 nan 0.000 0.429 47 E N 5.075 125.379 120.200 0.173 0.000 2.248 47 E HA 0.483 4.833 4.350 0.001 0.000 0.267 47 E C -0.733 175.974 176.600 0.179 0.000 0.877 47 E CA -0.903 55.590 56.400 0.154 0.000 0.759 47 E CB 1.940 31.677 29.700 0.062 0.000 1.182 47 E HN 0.361 nan 8.360 nan 0.000 0.418 48 R N 1.163 121.775 120.500 0.187 0.000 3.188 48 R HA -0.261 4.080 4.340 0.001 0.000 0.247 48 R C 0.811 177.262 176.300 0.253 0.000 0.918 48 R CA 0.532 56.744 56.100 0.188 0.000 0.629 48 R CB -2.032 28.319 30.300 0.085 0.000 1.087 48 R HN 1.129 nan 8.270 nan 0.000 0.462 49 G N -1.683 107.372 108.800 0.424 0.000 2.205 49 G HA2 -0.280 3.681 3.960 0.001 0.000 0.269 49 G HA3 -0.280 3.681 3.960 0.001 0.000 0.269 49 G C 0.971 175.943 174.900 0.120 0.000 0.977 49 G CA 1.118 46.340 45.100 0.204 0.000 0.652 49 G HN 1.590 nan 8.290 nan 0.000 0.539 50 G N -1.600 107.265 108.800 0.109 0.000 2.218 50 G HA2 0.169 4.130 3.960 0.001 0.000 0.216 50 G HA3 0.169 4.130 3.960 0.001 0.000 0.216 50 G C 1.371 176.278 174.900 0.011 0.000 0.994 50 G CA 1.170 46.300 45.100 0.049 0.000 0.637 50 G HN 1.966 nan 8.290 nan 0.000 0.505 51 A N -0.224 122.618 122.820 0.035 0.000 2.119 51 A HA 0.369 4.690 4.320 0.001 0.000 0.216 51 A C 2.044 179.638 177.584 0.017 0.000 1.152 51 A CA 2.277 54.324 52.037 0.016 0.000 0.708 51 A CB -0.178 18.859 19.000 0.062 0.000 0.805 51 A HN 0.328 nan 8.150 nan 0.000 0.460 52 K N -0.950 119.467 120.400 0.029 0.000 2.172 52 K HA 0.315 4.636 4.320 0.001 0.000 0.203 52 K C 0.065 176.666 176.600 0.003 0.000 1.040 52 K CA 0.606 56.904 56.287 0.019 0.000 0.974 52 K CB 0.006 32.524 32.500 0.030 0.000 0.857 52 K HN 0.448 nan 8.250 nan 0.000 0.464 53 L N 0.784 122.018 121.223 0.017 0.000 2.545 53 L HA 0.474 4.814 4.340 0.001 0.000 0.258 53 L C -1.826 175.059 176.870 0.025 0.000 0.942 53 L CA -0.639 54.207 54.840 0.010 0.000 0.855 53 L CB 1.989 44.054 42.059 0.010 0.000 1.374 53 L HN -0.036 nan 8.230 nan 0.000 0.411 54 I N 4.523 125.101 120.570 0.012 0.000 2.500 54 I HA 0.489 4.660 4.170 0.001 0.000 0.286 54 I C -0.825 175.305 176.117 0.022 0.000 1.063 54 I CA -0.468 60.845 61.300 0.020 0.000 1.062 54 I CB 1.922 39.922 38.000 0.000 0.000 1.223 54 I HN 0.562 nan 8.210 nan 0.000 0.435 55 R N 7.602 128.123 120.500 0.035 0.000 2.480 55 R HA 0.741 5.082 4.340 0.001 0.000 0.306 55 R C -1.728 174.599 176.300 0.045 0.000 0.958 55 R CA -0.508 55.615 56.100 0.038 0.000 0.861 55 R CB 1.580 31.903 30.300 0.038 0.000 1.171 55 R HN 0.618 nan 8.270 nan 0.000 0.445 56 I N 4.366 124.964 120.570 0.046 0.000 2.447 56 I HA 0.421 4.591 4.170 0.001 0.000 0.287 56 I C -0.398 175.758 176.117 0.065 0.000 1.023 56 I CA -0.778 60.552 61.300 0.050 0.000 1.083 56 I CB 2.055 40.078 38.000 0.038 0.000 1.245 56 I HN 0.510 nan 8.210 nan 0.000 0.434 57 R N 4.547 125.090 120.500 0.072 0.000 2.711 57 R HA 0.602 4.943 4.340 0.001 0.000 0.284 57 R C -1.697 174.652 176.300 0.082 0.000 0.968 57 R CA -0.472 55.688 56.100 0.099 0.000 0.924 57 R CB 2.083 32.439 30.300 0.093 0.000 1.162 57 R HN 0.797 nan 8.270 nan 0.000 0.465 58 D N 0.688 121.147 120.400 0.098 0.000 2.570 58 D HA 0.132 4.773 4.640 0.001 0.000 0.244 58 D C -0.686 175.667 176.300 0.089 0.000 1.178 58 D CA -0.849 53.197 54.000 0.077 0.000 0.881 58 D CB 1.008 41.845 40.800 0.061 0.000 1.453 58 D HN 0.504 nan 8.370 nan 0.000 0.447 59 N N -0.011 118.730 118.700 0.068 0.000 2.453 59 N HA 0.220 4.961 4.740 0.001 0.000 0.270 59 N C 0.412 175.958 175.510 0.059 0.000 1.195 59 N CA -0.540 52.549 53.050 0.066 0.000 0.902 59 N CB 0.377 38.894 38.487 0.050 0.000 1.186 59 N HN 0.520 nan 8.380 nan 0.000 0.510 60 G N 0.047 108.883 108.800 0.060 0.000 2.570 60 G HA2 0.087 4.048 3.960 0.001 0.000 0.276 60 G HA3 0.087 4.048 3.960 0.001 0.000 0.276 60 G C 1.298 176.227 174.900 0.048 0.000 1.346 60 G CA -0.090 45.039 45.100 0.049 0.000 1.034 60 G HN 0.511 nan 8.290 nan 0.000 0.512 61 C N -1.639 117.685 119.300 0.040 0.000 2.456 61 C HA 0.505 4.966 4.460 0.001 0.000 0.279 61 C C 1.589 176.601 174.990 0.037 0.000 1.427 61 C CA 0.053 59.094 59.018 0.038 0.000 1.778 61 C CB -1.749 26.010 27.740 0.032 0.000 1.842 61 C HN 2.099 nan 8.230 nan 0.000 0.531 62 G N 0.436 109.255 108.800 0.031 0.000 2.757 62 G HA2 -0.039 3.922 3.960 0.001 0.000 0.638 62 G HA3 -0.039 3.922 3.960 0.001 0.000 0.638 62 G C -0.984 173.924 174.900 0.015 0.000 1.344 62 G CA -0.177 44.935 45.100 0.020 0.000 0.855 62 G HN 0.763 nan 8.290 nan 0.000 0.537 63 I N 0.376 120.951 120.570 0.009 0.000 2.466 63 I HA 0.357 4.528 4.170 0.001 0.000 0.289 63 I C 0.614 176.742 176.117 0.019 0.000 1.026 63 I CA -0.849 60.455 61.300 0.008 0.000 1.078 63 I CB 2.006 40.004 38.000 -0.002 0.000 1.249 63 I HN 0.578 nan 8.210 nan 0.000 0.429 64 K N 5.401 125.807 120.400 0.009 0.000 2.448 64 K HA 0.008 4.329 4.320 0.001 0.000 0.278 64 K C 1.201 177.782 176.600 -0.031 0.000 1.009 64 K CA 0.113 56.401 56.287 0.003 0.000 0.995 64 K CB 0.852 33.344 32.500 -0.012 0.000 0.917 64 K HN 0.579 nan 8.250 nan 0.000 0.481 65 K N 2.779 123.144 120.400 -0.059 0.000 2.077 65 K HA -0.234 4.086 4.320 0.001 0.000 0.213 65 K C 1.069 177.529 176.600 -0.233 0.000 1.051 65 K CA 2.390 58.541 56.287 -0.226 0.000 0.929 65 K CB -0.079 32.076 32.500 -0.575 0.000 0.715 65 K HN 0.769 nan 8.250 nan 0.000 0.451 66 D N -0.239 120.050 120.400 -0.185 0.000 2.378 66 D HA -0.126 4.515 4.640 0.001 0.000 0.227 66 D C 0.464 176.704 176.300 -0.100 0.000 1.012 66 D CA 0.807 54.716 54.000 -0.152 0.000 0.905 66 D CB 0.081 40.807 40.800 -0.123 0.000 0.895 66 D HN 0.470 nan 8.370 nan 0.000 0.532 67 E N -0.342 119.810 120.200 -0.080 0.000 2.562 67 E HA 0.177 4.528 4.350 0.001 0.000 0.214 67 E C 1.955 178.526 176.600 -0.048 0.000 0.979 67 E CA -0.265 56.104 56.400 -0.053 0.000 1.002 67 E CB 0.547 30.227 29.700 -0.033 0.000 1.048 67 E HN 0.214 nan 8.360 nan 0.000 0.488 68 L N 0.995 122.183 121.223 -0.059 0.000 2.012 68 L HA -0.214 4.127 4.340 0.001 0.000 0.210 68 L C 2.604 179.447 176.870 -0.046 0.000 1.073 68 L CA 1.595 56.409 54.840 -0.043 0.000 0.748 68 L CB -0.448 41.586 42.059 -0.042 0.000 0.891 68 L HN 0.171 nan 8.230 nan 0.000 0.431 69 A N -0.106 122.677 122.820 -0.063 0.000 1.898 69 A HA -0.157 4.163 4.320 0.001 0.000 0.216 69 A C 2.241 179.799 177.584 -0.043 0.000 1.181 69 A CA 1.307 53.309 52.037 -0.058 0.000 0.620 69 A CB -0.694 18.265 19.000 -0.069 0.000 0.819 69 A HN 0.354 nan 8.150 nan 0.000 0.442 70 L N -0.689 120.510 121.223 -0.040 0.000 2.079 70 L HA -0.226 4.115 4.340 0.001 0.000 0.210 70 L C 3.010 179.864 176.870 -0.026 0.000 1.081 70 L CA 1.019 55.841 54.840 -0.030 0.000 0.752 70 L CB -0.443 41.601 42.059 -0.026 0.000 0.896 70 L HN 0.450 nan 8.230 nan 0.000 0.433 71 A N -0.396 122.409 122.820 -0.026 0.000 2.070 71 A HA -0.101 4.220 4.320 0.001 0.000 0.220 71 A C 2.075 179.645 177.584 -0.025 0.000 1.159 71 A CA 1.214 53.239 52.037 -0.021 0.000 0.656 71 A CB -0.431 18.559 19.000 -0.017 0.000 0.800 71 A HN 0.442 nan 8.150 nan 0.000 0.453 72 L N -1.161 120.047 121.223 -0.025 0.000 2.585 72 L HA 0.250 4.591 4.340 0.001 0.000 0.226 72 L C 1.308 178.157 176.870 -0.035 0.000 1.113 72 L CA -0.052 54.774 54.840 -0.022 0.000 0.876 72 L CB -0.278 41.774 42.059 -0.010 0.000 1.072 72 L HN 0.372 nan 8.230 nan 0.000 0.468 73 A N 0.598 123.393 122.820 -0.041 0.000 2.287 73 A HA 0.470 4.791 4.320 0.001 0.000 0.273 73 A C 0.286 177.816 177.584 -0.089 0.000 1.091 73 A CA -0.368 51.638 52.037 -0.051 0.000 0.817 73 A CB 0.406 19.386 19.000 -0.034 0.000 1.069 73 A HN 0.192 nan 8.150 nan 0.000 0.492 74 R N 0.139 120.559 120.500 -0.133 0.000 2.531 74 R HA 0.285 4.626 4.340 0.001 0.000 0.273 74 R C -0.350 175.808 176.300 -0.236 0.000 1.070 74 R CA -0.515 55.397 56.100 -0.314 0.000 1.112 74 R CB 0.182 30.192 30.300 -0.485 0.000 1.049 74 R HN 0.894 nan 8.270 nan 0.000 0.508 75 H N -1.890 117.170 119.070 -0.017 0.000 2.690 75 H HA -0.206 4.351 4.556 0.001 0.000 0.309 75 H C -0.717 174.608 175.328 -0.006 0.000 1.138 75 H CA 0.837 56.878 56.048 -0.011 0.000 1.142 75 H CB -1.520 28.238 29.762 -0.007 0.000 1.410 75 H HN 0.655 nan 8.280 nan 0.000 0.409 76 A N 0.575 123.420 122.820 0.042 0.000 2.330 76 A HA 0.663 4.984 4.320 0.001 0.000 0.313 76 A C 0.347 177.942 177.584 0.019 0.000 1.124 76 A CA 0.200 52.256 52.037 0.032 0.000 0.774 76 A CB 2.459 21.465 19.000 0.009 0.000 1.198 76 A HN 0.307 nan 8.150 nan 0.000 0.465 77 T N -0.105 114.467 114.554 0.030 0.000 2.843 77 T HA 0.519 4.870 4.350 0.001 0.000 0.302 77 T C 0.670 175.389 174.700 0.031 0.000 1.232 77 T CA 0.334 62.451 62.100 0.028 0.000 1.009 77 T CB 1.393 70.288 68.868 0.044 0.000 1.254 77 T HN 1.294 nan 8.240 nan 0.000 0.504 78 S N 1.192 116.910 115.700 0.029 0.000 2.559 78 S HA 0.282 4.753 4.470 0.001 0.000 0.226 78 S C 1.156 175.780 174.600 0.039 0.000 1.000 78 S CA -0.394 57.823 58.200 0.028 0.000 0.948 78 S CB -0.057 63.156 63.200 0.021 0.000 0.870 78 S HN 0.701 nan 8.310 nan 0.000 0.497 79 K N 1.242 121.674 120.400 0.055 0.000 2.314 79 K HA 0.358 4.679 4.320 0.001 0.000 0.198 79 K C 0.672 177.317 176.600 0.075 0.000 1.045 79 K CA 0.669 56.999 56.287 0.072 0.000 0.988 79 K CB -0.007 32.551 32.500 0.097 0.000 0.783 79 K HN 0.664 nan 8.250 nan 0.000 0.484 80 I N -5.568 115.047 120.570 0.074 0.000 3.102 80 I HA 0.576 4.747 4.170 0.001 0.000 0.310 80 I C -0.761 175.383 176.117 0.044 0.000 1.246 80 I CA -1.037 60.297 61.300 0.056 0.000 0.979 80 I CB 2.417 40.458 38.000 0.068 0.000 1.267 80 I HN -0.240 nan 8.210 nan 0.000 0.451 81 A N 1.896 124.733 122.820 0.027 0.000 2.736 81 A HA 0.591 4.912 4.320 0.001 0.000 0.222 81 A C 0.237 177.828 177.584 0.012 0.000 1.267 81 A CA 0.562 52.612 52.037 0.022 0.000 1.026 81 A CB -0.195 18.816 19.000 0.018 0.000 1.281 81 A HN 1.059 nan 8.150 nan 0.000 0.577 82 S N -1.699 114.004 115.700 0.005 0.000 2.638 82 S HA 0.558 5.029 4.470 0.001 0.000 0.274 82 S C 0.314 174.903 174.600 -0.018 0.000 1.157 82 S CA -0.102 58.096 58.200 -0.004 0.000 0.826 82 S CB 0.777 63.975 63.200 -0.003 0.000 1.139 82 S HN 0.695 nan 8.310 nan 0.000 0.474 83 L N 1.238 122.448 121.223 -0.022 0.000 2.093 83 L HA 0.098 4.439 4.340 0.001 0.000 0.208 83 L C 1.574 178.410 176.870 -0.057 0.000 1.085 83 L CA 2.173 56.990 54.840 -0.038 0.000 0.755 83 L CB -1.323 40.718 42.059 -0.030 0.000 0.904 83 L HN 0.862 nan 8.230 nan 0.000 0.435 84 D N -0.323 120.055 120.400 -0.037 0.000 2.123 84 D HA -0.204 4.437 4.640 0.001 0.000 0.196 84 D C 1.751 178.009 176.300 -0.070 0.000 0.992 84 D CA 1.574 55.551 54.000 -0.038 0.000 0.833 84 D CB -0.110 40.691 40.800 0.002 0.000 0.954 84 D HN 0.408 nan 8.370 nan 0.000 0.455 85 D N -0.114 120.255 120.400 -0.051 0.000 2.117 85 D HA -0.124 4.517 4.640 0.001 0.000 0.197 85 D C 2.076 178.306 176.300 -0.116 0.000 0.987 85 D CA 0.433 54.399 54.000 -0.057 0.000 0.829 85 D CB -0.296 40.492 40.800 -0.021 0.000 0.961 85 D HN 0.151 nan 8.370 nan 0.000 0.460 86 L N 1.483 122.628 121.223 -0.131 0.000 2.083 86 L HA -0.124 4.217 4.340 0.001 0.000 0.209 86 L C 1.706 178.408 176.870 -0.280 0.000 1.083 86 L CA 1.709 56.416 54.840 -0.221 0.000 0.752 86 L CB -0.411 41.549 42.059 -0.165 0.000 0.899 86 L HN -0.048 nan 8.230 nan 0.000 0.433 87 E N -0.580 119.475 120.200 -0.242 0.000 2.482 87 E HA 0.076 4.427 4.350 0.001 0.000 0.196 87 E C 0.788 177.107 176.600 -0.468 0.000 1.047 87 E CA 0.559 56.776 56.400 -0.305 0.000 0.869 87 E CB -0.016 29.532 29.700 -0.253 0.000 0.836 87 E HN 0.541 nan 8.360 nan 0.000 0.520 88 A N 1.448 124.034 122.820 -0.389 0.000 2.959 88 A HA 0.207 4.528 4.320 0.001 0.000 0.280 88 A C -0.001 177.488 177.584 -0.159 0.000 0.953 88 A CA -0.570 51.267 52.037 -0.335 0.000 1.047 88 A CB 0.115 18.973 19.000 -0.236 0.000 1.147 88 A HN -0.002 nan 8.150 nan 0.000 0.489 89 I N 1.019 121.473 120.570 -0.194 0.000 2.906 89 I HA -0.074 4.097 4.170 0.001 0.000 0.301 89 I C 0.612 176.706 176.117 -0.038 0.000 1.221 89 I CA 0.875 62.089 61.300 -0.144 0.000 1.435 89 I CB -0.060 37.795 38.000 -0.242 0.000 1.345 89 I HN 0.423 nan 8.210 nan 0.000 0.558 90 I N 5.298 125.873 120.570 0.008 0.000 3.621 90 I HA 0.060 4.231 4.170 0.001 0.000 0.325 90 I C 0.030 176.187 176.117 0.066 0.000 1.554 90 I CA 0.039 61.363 61.300 0.041 0.000 1.053 90 I CB 0.132 38.156 38.000 0.039 0.000 1.302 90 I HN 0.629 nan 8.210 nan 0.000 0.518 91 S N -0.776 114.979 115.700 0.092 0.000 2.570 91 S HA 0.551 5.021 4.470 0.001 0.000 0.270 91 S C 0.379 175.076 174.600 0.163 0.000 1.149 91 S CA -0.837 57.431 58.200 0.113 0.000 0.837 91 S CB 1.815 65.079 63.200 0.108 0.000 1.124 91 S HN 0.091 nan 8.310 nan 0.000 0.465 92 L N 1.025 122.328 121.223 0.133 0.000 2.056 92 L HA 0.194 4.535 4.340 0.001 0.000 0.207 92 L C 1.616 178.564 176.870 0.131 0.000 1.078 92 L CA 1.443 56.364 54.840 0.135 0.000 0.749 92 L CB -0.834 41.275 42.059 0.084 0.000 0.901 92 L HN 0.887 nan 8.230 nan 0.000 0.433 93 G N -1.651 107.197 108.800 0.080 0.000 2.434 93 G HA2 0.433 4.394 3.960 0.001 0.000 0.330 93 G HA3 0.433 4.394 3.960 0.001 0.000 0.330 93 G C -0.354 174.596 174.900 0.083 0.000 1.155 93 G CA -0.204 44.867 45.100 -0.048 0.000 0.917 93 G HN 0.312 nan 8.290 nan 0.000 0.493 94 F N -2.402 117.554 119.950 0.009 0.000 3.187 94 F HA 0.272 4.800 4.527 0.001 0.000 0.398 94 F C 1.530 177.337 175.800 0.011 0.000 1.110 94 F CA -0.542 57.462 58.000 0.007 0.000 0.900 94 F CB 0.191 39.192 39.000 0.001 0.000 1.578 94 F HN 0.368 nan 8.300 nan 0.000 0.511 95 R N 1.539 121.848 120.500 -0.318 0.000 2.200 95 R HA 0.341 4.682 4.340 0.001 0.000 0.208 95 R C 1.651 177.939 176.300 -0.020 0.000 1.033 95 R CA 0.697 56.723 56.100 -0.124 0.000 1.000 95 R CB -0.316 29.837 30.300 -0.245 0.000 0.906 95 R HN 0.493 nan 8.270 nan 0.000 0.462 96 G N 1.345 110.114 108.800 -0.052 0.000 2.198 96 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 96 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 96 G C 0.538 175.397 174.900 -0.067 0.000 1.025 96 G CA 0.634 45.717 45.100 -0.028 0.000 0.769 96 G HN 0.349 nan 8.290 nan 0.000 0.507 97 E N -1.246 118.896 120.200 -0.097 0.000 2.421 97 E HA 0.277 4.627 4.350 0.001 0.000 0.209 97 E C 2.666 179.205 176.600 -0.101 0.000 0.871 97 E CA 0.662 56.989 56.400 -0.122 0.000 1.064 97 E CB -0.296 29.334 29.700 -0.116 0.000 1.075 97 E HN 0.608 nan 8.360 nan 0.000 0.513 98 A N 2.107 124.870 122.820 -0.095 0.000 1.884 98 A HA -0.213 4.108 4.320 0.001 0.000 0.219 98 A C 2.286 179.841 177.584 -0.048 0.000 1.197 98 A CA 1.501 53.495 52.037 -0.072 0.000 0.637 98 A CB -0.934 18.023 19.000 -0.072 0.000 0.827 98 A HN 0.175 nan 8.150 nan 0.000 0.450 99 L N -1.200 119.998 121.223 -0.043 0.000 2.046 99 L HA -0.193 4.148 4.340 0.001 0.000 0.208 99 L C 3.146 180.003 176.870 -0.022 0.000 1.077 99 L CA 1.113 55.938 54.840 -0.025 0.000 0.747 99 L CB -0.701 41.346 42.059 -0.019 0.000 0.896 99 L HN 0.480 nan 8.230 nan 0.000 0.432 100 A N -0.418 122.377 122.820 -0.042 0.000 1.877 100 A HA -0.198 4.123 4.320 0.001 0.000 0.216 100 A C 2.522 180.087 177.584 -0.032 0.000 1.186 100 A CA 2.099 54.109 52.037 -0.044 0.000 0.620 100 A CB -0.655 18.294 19.000 -0.086 0.000 0.822 100 A HN 0.372 nan 8.150 nan 0.000 0.443 101 S N -0.073 115.601 115.700 -0.043 0.000 2.353 101 S HA -0.156 4.315 4.470 0.001 0.000 0.222 101 S C 1.818 176.424 174.600 0.011 0.000 1.035 101 S CA 1.674 59.861 58.200 -0.023 0.000 1.025 101 S CB -0.531 62.649 63.200 -0.033 0.000 0.902 101 S HN 0.542 nan 8.310 nan 0.000 0.440 102 I N 1.961 122.536 120.570 0.008 0.000 2.315 102 I HA -0.161 4.010 4.170 0.001 0.000 0.248 102 I C 2.573 178.713 176.117 0.039 0.000 1.117 102 I CA 1.304 62.617 61.300 0.021 0.000 1.404 102 I CB -0.528 37.473 38.000 0.001 0.000 1.071 102 I HN 0.358 nan 8.210 nan 0.000 0.419 103 S N 0.270 115.992 115.700 0.036 0.000 2.447 103 S HA -0.140 4.331 4.470 0.001 0.000 0.233 103 S C 2.000 176.650 174.600 0.083 0.000 1.006 103 S CA 1.065 59.300 58.200 0.060 0.000 0.957 103 S CB -0.650 62.582 63.200 0.054 0.000 0.773 103 S HN 0.559 nan 8.310 nan 0.000 0.507 104 S N 1.280 117.018 115.700 0.064 0.000 2.522 104 S HA 0.069 4.540 4.470 0.001 0.000 0.227 104 S C 1.236 175.883 174.600 0.079 0.000 0.986 104 S CA 0.355 58.593 58.200 0.063 0.000 0.929 104 S CB -0.420 62.800 63.200 0.032 0.000 0.769 104 S HN 0.998 nan 8.310 nan 0.000 0.529 105 V N -0.751 119.231 119.914 0.114 0.000 2.991 105 V HA 0.640 4.761 4.120 0.001 0.000 0.355 105 V C -0.096 176.121 176.094 0.205 0.000 1.384 105 V CA -0.008 62.385 62.300 0.156 0.000 1.171 105 V CB -0.929 31.055 31.823 0.269 0.000 1.190 105 V HN 0.618 nan 8.190 nan 0.000 0.540 106 S N -0.583 115.275 115.700 0.263 0.000 2.683 106 S HA 0.624 5.095 4.470 0.001 0.000 0.269 106 S C -1.177 173.544 174.600 0.201 0.000 1.165 106 S CA -1.058 57.306 58.200 0.272 0.000 0.840 106 S CB 1.664 64.904 63.200 0.068 0.000 1.169 106 S HN 0.202 nan 8.310 nan 0.000 0.490 107 R N 1.177 121.677 120.500 0.001 0.000 2.346 107 R HA 0.463 4.804 4.340 0.001 0.000 0.309 107 R C -0.999 175.278 176.300 -0.039 0.000 1.119 107 R CA -0.342 55.707 56.100 -0.086 0.000 1.112 107 R CB 0.110 30.270 30.300 -0.234 0.000 1.132 107 R HN 0.726 nan 8.270 nan 0.000 0.538 108 L N 1.763 122.995 121.223 0.016 0.000 2.295 108 L HA 0.463 4.804 4.340 0.001 0.000 0.285 108 L C -0.640 176.268 176.870 0.064 0.000 1.035 108 L CA -0.101 54.757 54.840 0.030 0.000 0.806 108 L CB 1.602 43.686 42.059 0.041 0.000 1.214 108 L HN 0.350 nan 8.230 nan 0.000 0.426 109 T N 5.833 120.421 114.554 0.056 0.000 2.824 109 T HA 0.476 4.827 4.350 0.001 0.000 0.282 109 T C -1.032 173.717 174.700 0.082 0.000 0.993 109 T CA -0.340 61.822 62.100 0.104 0.000 0.967 109 T CB 1.590 70.504 68.868 0.076 0.000 0.960 109 T HN 0.431 nan 8.240 nan 0.000 0.441 110 L N 3.665 124.943 121.223 0.091 0.000 2.298 110 L HA 0.674 5.014 4.340 0.001 0.000 0.284 110 L C -0.580 176.308 176.870 0.030 0.000 1.013 110 L CA 0.098 54.964 54.840 0.043 0.000 0.824 110 L CB 1.267 43.344 42.059 0.030 0.000 1.221 110 L HN 0.616 nan 8.230 nan 0.000 0.418 111 T N 3.349 117.888 114.554 -0.025 0.000 2.824 111 T HA 0.741 5.092 4.350 0.001 0.000 0.282 111 T C -0.805 173.699 174.700 -0.326 0.000 0.993 111 T CA -0.572 61.472 62.100 -0.093 0.000 0.967 111 T CB 1.438 70.295 68.868 -0.019 0.000 0.960 111 T HN 0.630 nan 8.240 nan 0.000 0.441 112 S N 1.935 117.477 115.700 -0.264 0.000 2.567 112 S HA 0.756 5.227 4.470 0.001 0.000 0.270 112 S C -1.808 172.741 174.600 -0.085 0.000 1.152 112 S CA -0.916 57.109 58.200 -0.291 0.000 0.835 112 S CB 1.622 64.748 63.200 -0.124 0.000 1.115 112 S HN 0.789 nan 8.310 nan 0.000 0.459 113 R N 1.387 121.869 120.500 -0.030 0.000 2.584 113 R HA 0.573 4.914 4.340 0.001 0.000 0.276 113 R C -0.869 175.475 176.300 0.073 0.000 1.046 113 R CA -0.418 55.725 56.100 0.073 0.000 0.906 113 R CB 1.689 32.047 30.300 0.096 0.000 1.215 113 R HN 0.818 nan 8.270 nan 0.000 0.449 114 T N 0.470 115.071 114.554 0.079 0.000 2.927 114 T HA 0.451 4.802 4.350 0.001 0.000 0.281 114 T C 1.322 176.059 174.700 0.061 0.000 0.998 114 T CA -0.211 61.926 62.100 0.062 0.000 1.019 114 T CB 1.733 70.633 68.868 0.053 0.000 1.061 114 T HN 0.637 nan 8.240 nan 0.000 0.518 115 A N 0.378 123.228 122.820 0.050 0.000 2.024 115 A HA -0.051 4.269 4.320 0.001 0.000 0.220 115 A C 1.925 179.535 177.584 0.043 0.000 1.164 115 A CA 1.430 53.494 52.037 0.045 0.000 0.643 115 A CB -0.906 18.117 19.000 0.037 0.000 0.806 115 A HN 0.870 nan 8.150 nan 0.000 0.451 116 E N 0.056 120.283 120.200 0.045 0.000 2.435 116 E HA 0.039 4.389 4.350 0.001 0.000 0.195 116 E C 0.404 177.038 176.600 0.056 0.000 1.029 116 E CA 0.307 56.734 56.400 0.044 0.000 0.865 116 E CB 0.073 29.796 29.700 0.037 0.000 0.833 116 E HN 0.731 nan 8.360 nan 0.000 0.510 117 Q N 0.247 120.089 119.800 0.071 0.000 2.256 117 Q HA 0.290 4.631 4.340 0.001 0.000 0.257 117 Q C 0.429 176.475 176.000 0.077 0.000 0.936 117 Q CA -0.223 55.638 55.803 0.097 0.000 0.903 117 Q CB 1.474 30.300 28.738 0.147 0.000 1.263 117 Q HN 0.125 nan 8.270 nan 0.000 0.440 118 Q N 0.512 120.355 119.800 0.072 0.000 2.302 118 Q HA 0.010 4.351 4.340 0.001 0.000 0.202 118 Q C -0.231 175.779 176.000 0.016 0.000 0.936 118 Q CA 0.639 56.467 55.803 0.040 0.000 0.886 118 Q CB 0.689 29.448 28.738 0.034 0.000 0.986 118 Q HN 0.490 nan 8.270 nan 0.000 0.487 119 E N 0.525 120.750 120.200 0.041 0.000 2.231 119 E HA 0.510 4.861 4.350 0.001 0.000 0.277 119 E C -0.962 175.552 176.600 -0.144 0.000 0.999 119 E CA -0.314 56.034 56.400 -0.086 0.000 0.827 119 E CB 1.647 31.331 29.700 -0.027 0.000 1.101 119 E HN 0.122 nan 8.360 nan 0.000 0.393 120 A N 2.501 125.097 122.820 -0.374 0.000 2.320 120 A HA 0.730 5.051 4.320 0.001 0.000 0.334 120 A C -1.328 175.855 177.584 -0.669 0.000 1.147 120 A CA -0.603 51.275 52.037 -0.265 0.000 0.820 120 A CB 0.692 19.642 19.000 -0.084 0.000 1.218 120 A HN 0.572 nan 8.150 nan 0.000 0.482 121 W N -0.759 120.535 121.300 -0.011 0.000 2.975 121 W HA 0.670 5.331 4.660 0.001 0.000 0.342 121 W C -0.097 176.406 176.519 -0.027 0.000 1.168 121 W CA -0.295 57.040 57.345 -0.017 0.000 1.141 121 W CB 1.795 31.239 29.460 -0.028 0.000 1.445 121 W HN 0.779 nan 8.180 nan 0.000 0.560 122 Q N 1.310 121.247 119.800 0.228 0.000 2.372 122 Q HA 0.813 5.154 4.340 0.001 0.000 0.273 122 Q C -1.369 174.690 176.000 0.097 0.000 1.078 122 Q CA -0.672 55.213 55.803 0.137 0.000 0.806 122 Q CB 2.304 31.120 28.738 0.129 0.000 1.332 122 Q HN 0.621 nan 8.270 nan 0.000 0.435 123 A N 2.557 125.413 122.820 0.060 0.000 2.539 123 A HA 0.850 5.170 4.320 0.001 0.000 0.296 123 A C -2.050 175.548 177.584 0.024 0.000 1.073 123 A CA -0.521 51.476 52.037 -0.068 0.000 0.700 123 A CB 1.245 20.212 19.000 -0.056 0.000 1.296 123 A HN 0.782 nan 8.150 nan 0.000 0.405 124 Y N -2.085 118.228 120.300 0.022 0.000 2.604 124 Y HA 0.784 5.335 4.550 0.002 0.000 0.331 124 Y C -0.398 175.511 175.900 0.015 0.000 1.158 124 Y CA -0.946 57.163 58.100 0.016 0.000 1.056 124 Y CB 0.720 39.189 38.460 0.014 0.000 1.330 124 Y HN 1.228 nan 8.280 nan 0.000 0.457 125 A N 1.780 124.731 122.820 0.218 0.000 2.306 125 A HA 0.883 5.204 4.320 0.001 0.000 0.330 125 A C -0.788 176.911 177.584 0.193 0.000 1.146 125 A CA -0.618 51.504 52.037 0.142 0.000 0.827 125 A CB 1.102 20.148 19.000 0.077 0.000 1.178 125 A HN 0.824 nan 8.150 nan 0.000 0.490 126 E N -0.350 119.937 120.200 0.144 0.000 2.433 126 E HA 0.571 4.922 4.350 0.001 0.000 0.278 126 E C -0.182 176.472 176.600 0.089 0.000 0.976 126 E CA -0.426 56.054 56.400 0.133 0.000 0.793 126 E CB 2.031 31.828 29.700 0.161 0.000 1.311 126 E HN 1.801 nan 8.360 nan 0.000 0.460 127 G N 0.716 109.566 108.800 0.083 0.000 2.856 127 G HA2 -0.302 3.659 3.960 0.001 0.000 0.674 127 G HA3 -0.302 3.659 3.960 0.001 0.000 0.674 127 G C 0.303 175.231 174.900 0.046 0.000 1.519 127 G CA 0.094 45.231 45.100 0.060 0.000 0.940 127 G HN 0.628 nan 8.290 nan 0.000 0.564 128 R N 0.103 120.623 120.500 0.035 0.000 2.185 128 R HA -0.131 4.209 4.340 0.001 0.000 0.247 128 R C 1.456 177.768 176.300 0.020 0.000 1.159 128 R CA 2.105 58.219 56.100 0.024 0.000 0.988 128 R CB -0.127 30.184 30.300 0.018 0.000 0.871 128 R HN 0.621 nan 8.270 nan 0.000 0.458 129 D N -0.808 119.605 120.400 0.022 0.000 2.349 129 D HA 0.096 4.737 4.640 0.001 0.000 0.214 129 D C -0.055 176.256 176.300 0.017 0.000 1.063 129 D CA 0.081 54.091 54.000 0.017 0.000 0.847 129 D CB 0.397 41.206 40.800 0.014 0.000 0.933 129 D HN -0.057 nan 8.370 nan 0.000 0.513 130 M N 0.810 120.427 119.600 0.028 0.000 2.298 130 M HA -0.194 4.287 4.480 0.001 0.000 0.196 130 M C -0.887 175.428 176.300 0.024 0.000 0.531 130 M CA 0.441 55.760 55.300 0.032 0.000 0.459 130 M CB -2.255 30.356 32.600 0.018 0.000 1.279 130 M HN 0.119 nan 8.290 nan 0.000 0.915 131 N N 0.563 119.280 118.700 0.028 0.000 2.513 131 N HA 0.409 5.150 4.740 0.001 0.000 0.268 131 N C 0.072 175.583 175.510 0.001 0.000 1.180 131 N CA -0.087 52.970 53.050 0.011 0.000 0.948 131 N CB 1.296 39.793 38.487 0.016 0.000 1.083 131 N HN 0.203 nan 8.380 nan 0.000 0.455 132 V N 1.280 121.172 119.914 -0.038 0.000 2.472 132 V HA 0.399 4.520 4.120 0.001 0.000 0.290 132 V C 0.553 176.553 176.094 -0.157 0.000 1.037 132 V CA -0.680 61.565 62.300 -0.092 0.000 0.908 132 V CB 1.530 33.303 31.823 -0.083 0.000 0.985 132 V HN 0.794 nan 8.190 nan 0.000 0.454 133 T N 1.655 116.015 114.554 -0.322 0.000 2.829 133 T HA 0.788 5.139 4.350 0.001 0.000 0.280 133 T C -0.868 173.606 174.700 -0.377 0.000 0.999 133 T CA -0.677 61.219 62.100 -0.340 0.000 0.983 133 T CB 1.681 70.311 68.868 -0.396 0.000 0.968 133 T HN 0.311 nan 8.240 nan 0.000 0.446 134 V N 3.851 123.652 119.914 -0.189 0.000 2.495 134 V HA 0.743 4.863 4.120 0.001 0.000 0.298 134 V C -0.201 175.927 176.094 0.057 0.000 1.031 134 V CA -0.847 61.404 62.300 -0.082 0.000 0.871 134 V CB 1.529 33.293 31.823 -0.098 0.000 0.988 134 V HN 1.170 nan 8.190 nan 0.000 0.432 135 K N 4.073 124.589 120.400 0.193 0.000 2.509 135 K HA 0.767 5.088 4.320 0.001 0.000 0.266 135 K C -3.277 173.513 176.600 0.316 0.000 0.987 135 K CA -2.201 54.248 56.287 0.270 0.000 0.868 135 K CB 2.164 34.748 32.500 0.140 0.000 1.421 135 K HN 0.255 nan 8.250 nan 0.000 0.444 136 P HA 0.186 nan 4.420 nan 0.000 0.270 136 P C -1.220 175.941 177.300 -0.232 0.000 1.223 136 P CA -0.127 62.730 63.100 -0.405 0.000 0.785 136 P CB 0.885 32.382 31.700 -0.337 0.000 0.923 137 A N 0.767 123.388 122.820 -0.332 0.000 2.566 137 A HA 0.725 5.046 4.320 0.001 0.000 0.290 137 A C -1.711 175.783 177.584 -0.149 0.000 1.071 137 A CA -0.423 51.523 52.037 -0.150 0.000 0.658 137 A CB 0.819 19.789 19.000 -0.050 0.000 1.285 137 A HN 0.457 nan 8.150 nan 0.000 0.427 138 A N 1.072 123.859 122.820 -0.054 0.000 2.304 138 A HA 0.820 5.141 4.320 0.001 0.000 0.323 138 A C -0.599 177.021 177.584 0.060 0.000 1.195 138 A CA -0.272 51.745 52.037 -0.032 0.000 0.826 138 A CB 0.617 19.593 19.000 -0.040 0.000 1.184 138 A HN 1.491 nan 8.150 nan 0.000 0.496 139 H N 2.792 121.828 119.070 -0.056 0.000 3.139 139 H HA 0.302 4.859 4.556 0.001 0.000 0.325 139 H C -3.136 172.181 175.328 -0.017 0.000 1.146 139 H CA -0.689 55.343 56.048 -0.027 0.000 1.351 139 H CB 2.357 32.110 29.762 -0.015 0.000 2.005 139 H HN 0.599 nan 8.280 nan 0.000 0.517 140 P HA 0.067 nan 4.420 nan 0.000 0.282 140 P C -0.270 177.150 177.300 0.199 0.000 1.286 140 P CA -0.519 62.597 63.100 0.027 0.000 0.777 140 P CB 1.108 32.763 31.700 -0.075 0.000 1.184 141 V N 0.010 119.995 119.914 0.117 0.000 2.529 141 V HA 0.445 4.566 4.120 0.001 0.000 0.292 141 V C 1.171 177.356 176.094 0.150 0.000 1.028 141 V CA 1.756 64.128 62.300 0.120 0.000 1.074 141 V CB -0.551 31.316 31.823 0.072 0.000 0.958 141 V HN 1.172 nan 8.190 nan 0.000 0.481 142 G N 4.677 113.568 108.800 0.150 0.000 2.293 142 G HA2 0.204 4.165 3.960 0.001 0.000 0.282 142 G HA3 0.204 4.165 3.960 0.001 0.000 0.282 142 G C -0.653 174.297 174.900 0.083 0.000 1.299 142 G CA -0.187 44.999 45.100 0.144 0.000 1.018 142 G HN 0.734 nan 8.290 nan 0.000 0.478 143 T N -0.084 114.526 114.554 0.094 0.000 2.900 143 T HA 0.774 5.125 4.350 0.001 0.000 0.303 143 T C -0.920 173.822 174.700 0.069 0.000 1.142 143 T CA -0.221 61.839 62.100 -0.066 0.000 1.007 143 T CB 2.076 70.924 68.868 -0.033 0.000 1.156 143 T HN 0.811 nan 8.240 nan 0.000 0.490 144 T N 2.822 117.380 114.554 0.007 0.000 2.921 144 T HA 0.571 4.922 4.350 0.001 0.000 0.297 144 T C -1.298 173.432 174.700 0.050 0.000 1.013 144 T CA -0.662 61.514 62.100 0.127 0.000 0.990 144 T CB 0.914 69.947 68.868 0.275 0.000 1.023 144 T HN 0.204 nan 8.240 nan 0.000 0.447 145 L N 3.033 124.286 121.223 0.050 0.000 2.341 145 L HA 0.571 4.911 4.340 0.001 0.000 0.278 145 L C -0.027 176.864 176.870 0.035 0.000 1.005 145 L CA -0.478 54.383 54.840 0.034 0.000 0.818 145 L CB 1.808 43.881 42.059 0.023 0.000 1.259 145 L HN 0.750 nan 8.230 nan 0.000 0.418 146 E N 2.528 122.746 120.200 0.030 0.000 2.191 146 E HA 0.484 4.835 4.350 0.001 0.000 0.263 146 E C -1.224 175.378 176.600 0.003 0.000 0.881 146 E CA -0.442 55.969 56.400 0.018 0.000 0.757 146 E CB 2.770 32.481 29.700 0.018 0.000 1.147 146 E HN 0.213 nan 8.360 nan 0.000 0.414 147 V N 5.023 124.933 119.914 -0.007 0.000 2.376 147 V HA 0.345 4.466 4.120 0.001 0.000 0.287 147 V C -0.790 175.283 176.094 -0.035 0.000 1.015 147 V CA -0.691 61.596 62.300 -0.021 0.000 0.834 147 V CB 0.789 32.595 31.823 -0.029 0.000 1.001 147 V HN 0.495 nan 8.190 nan 0.000 0.428 148 L N 3.208 124.401 121.223 -0.050 0.000 2.322 148 L HA 0.665 5.006 4.340 0.001 0.000 0.269 148 L C 0.468 177.296 176.870 -0.070 0.000 1.012 148 L CA -0.266 54.534 54.840 -0.066 0.000 0.815 148 L CB 1.170 43.174 42.059 -0.092 0.000 1.295 148 L HN 0.610 nan 8.230 nan 0.000 0.438 149 D N 1.330 121.700 120.400 -0.051 0.000 2.697 149 D HA -0.229 4.412 4.640 0.001 0.000 0.235 149 D C 0.017 176.375 176.300 0.097 0.000 1.167 149 D CA 0.587 54.590 54.000 0.005 0.000 0.656 149 D CB -0.511 40.234 40.800 -0.091 0.000 1.025 149 D HN 0.391 nan 8.370 nan 0.000 0.419 150 L N 0.269 121.471 121.223 -0.035 0.000 2.601 150 L HA -0.146 4.195 4.340 0.001 0.000 0.277 150 L C 0.814 177.629 176.870 -0.090 0.000 1.219 150 L CA 0.320 55.025 54.840 -0.226 0.000 0.915 150 L CB -0.215 41.524 42.059 -0.533 0.000 1.160 150 L HN 0.264 nan 8.230 nan 0.000 0.494 151 F N 3.477 123.502 119.950 0.126 0.000 2.884 151 F HA -0.312 4.216 4.527 0.001 0.000 0.294 151 F C 1.120 176.936 175.800 0.027 0.000 0.723 151 F CA 1.064 59.094 58.000 0.051 0.000 1.294 151 F CB -2.796 36.238 39.000 0.057 0.000 1.551 151 F HN 0.696 nan 8.300 nan 0.000 0.363 152 Y N 1.572 121.967 120.300 0.159 0.000 2.333 152 Y HA -0.067 4.484 4.550 0.001 0.000 0.290 152 Y C 1.662 177.614 175.900 0.086 0.000 1.144 152 Y CA 1.826 59.984 58.100 0.097 0.000 1.228 152 Y CB -0.620 37.870 38.460 0.050 0.000 0.985 152 Y HN 0.288 nan 8.280 nan 0.000 0.542 153 N N 0.482 118.644 118.700 -0.897 0.000 2.203 153 N HA 0.045 4.786 4.740 0.001 0.000 0.207 153 N C -0.511 174.836 175.510 -0.272 0.000 1.130 153 N CA 0.558 53.188 53.050 -0.701 0.000 0.861 153 N CB -0.304 37.579 38.487 -1.007 0.000 1.005 153 N HN 0.403 nan 8.380 nan 0.000 0.507 154 T N -1.720 112.752 114.554 -0.137 0.000 3.226 154 T HA 0.339 4.690 4.350 0.001 0.000 0.378 154 T C -1.946 172.722 174.700 -0.053 0.000 1.380 154 T CA -1.372 60.680 62.100 -0.079 0.000 1.396 154 T CB 2.255 71.082 68.868 -0.068 0.000 1.044 154 T HN -0.214 nan 8.240 nan 0.000 0.586 155 P HA -0.239 nan 4.420 nan 0.000 0.216 155 P C 1.707 178.980 177.300 -0.044 0.000 1.157 155 P CA 1.758 64.841 63.100 -0.028 0.000 0.880 155 P CB -0.036 31.646 31.700 -0.030 0.000 0.791 156 A N 0.368 123.158 122.820 -0.050 0.000 1.902 156 A HA -0.182 4.139 4.320 0.001 0.000 0.217 156 A C 2.423 180.001 177.584 -0.009 0.000 1.181 156 A CA 1.613 53.623 52.037 -0.045 0.000 0.623 156 A CB -1.079 17.922 19.000 0.000 0.000 0.818 156 A HN 0.138 nan 8.150 nan 0.000 0.443 157 R N -1.195 119.271 120.500 -0.057 0.000 2.090 157 R HA -0.017 4.324 4.340 0.001 0.000 0.228 157 R C 2.431 178.643 176.300 -0.148 0.000 1.110 157 R CA 1.174 57.185 56.100 -0.148 0.000 0.973 157 R CB -0.274 29.598 30.300 -0.713 0.000 0.869 157 R HN 0.529 nan 8.270 nan 0.000 0.440 158 R N 1.298 121.761 120.500 -0.061 0.000 2.120 158 R HA -0.101 4.240 4.340 0.001 0.000 0.234 158 R C 1.659 178.010 176.300 0.085 0.000 1.123 158 R CA 1.211 57.404 56.100 0.156 0.000 0.975 158 R CB 0.128 30.535 30.300 0.177 0.000 0.866 158 R HN -0.022 nan 8.270 nan 0.000 0.446 159 K N -0.105 120.266 120.400 -0.048 0.000 2.103 159 K HA -0.170 4.151 4.320 0.001 0.000 0.207 159 K C 1.746 178.226 176.600 -0.201 0.000 1.048 159 K CA 1.376 57.558 56.287 -0.175 0.000 0.930 159 K CB -0.350 31.934 32.500 -0.360 0.000 0.716 159 K HN 0.242 nan 8.250 nan 0.000 0.444 160 F N 1.282 121.220 119.950 -0.021 0.000 2.546 160 F HA -0.006 4.522 4.527 0.001 0.000 0.298 160 F C 1.064 176.886 175.800 0.036 0.000 1.120 160 F CA 0.109 58.104 58.000 -0.009 0.000 1.456 160 F CB -0.476 38.494 39.000 -0.050 0.000 1.088 160 F HN -0.130 nan 8.300 nan 0.000 0.572 161 L N 1.316 122.669 121.223 0.217 0.000 2.499 161 L HA 0.023 4.364 4.340 0.001 0.000 0.273 161 L C 1.024 177.973 176.870 0.132 0.000 1.195 161 L CA -0.124 54.833 54.840 0.194 0.000 0.882 161 L CB 0.223 42.404 42.059 0.203 0.000 1.133 161 L HN -0.005 nan 8.230 nan 0.000 0.483 162 R N 1.233 121.809 120.500 0.127 0.000 2.542 162 R HA 0.337 4.678 4.340 0.001 0.000 0.227 162 R C 0.203 176.569 176.300 0.110 0.000 1.257 162 R CA -0.417 55.751 56.100 0.112 0.000 1.053 162 R CB 0.100 30.475 30.300 0.125 0.000 1.463 162 R HN 0.696 nan 8.270 nan 0.000 0.550 163 T N -1.773 112.845 114.554 0.108 0.000 2.856 163 T HA -0.008 4.343 4.350 0.001 0.000 0.306 163 T C 1.279 176.058 174.700 0.133 0.000 1.062 163 T CA -0.391 61.772 62.100 0.104 0.000 1.083 163 T CB 0.801 69.724 68.868 0.092 0.000 0.984 163 T HN 0.590 nan 8.240 nan 0.000 0.542 164 E N 1.061 121.340 120.200 0.132 0.000 2.070 164 E HA -0.301 4.050 4.350 0.001 0.000 0.197 164 E C 2.010 178.756 176.600 0.242 0.000 1.004 164 E CA 1.692 58.200 56.400 0.180 0.000 0.805 164 E CB -0.127 29.665 29.700 0.153 0.000 0.744 164 E HN 0.804 nan 8.360 nan 0.000 0.451 165 K N -0.358 120.163 120.400 0.202 0.000 2.002 165 K HA -0.136 4.185 4.320 0.001 0.000 0.209 165 K C 2.182 178.910 176.600 0.214 0.000 1.048 165 K CA 2.023 58.443 56.287 0.222 0.000 0.930 165 K CB -0.210 32.377 32.500 0.144 0.000 0.714 165 K HN 0.092 nan 8.250 nan 0.000 0.438 166 T N 1.682 116.337 114.554 0.168 0.000 2.622 166 T HA -0.140 4.211 4.350 0.001 0.000 0.266 166 T C 1.603 176.450 174.700 0.244 0.000 1.047 166 T CA 1.559 63.761 62.100 0.170 0.000 1.159 166 T CB -0.274 68.700 68.868 0.176 0.000 0.863 166 T HN 0.307 nan 8.240 nan 0.000 0.422 167 E N 0.584 120.923 120.200 0.231 0.000 2.085 167 E HA -0.098 4.253 4.350 0.001 0.000 0.194 167 E C 1.888 178.578 176.600 0.149 0.000 0.994 167 E CA 0.907 57.432 56.400 0.208 0.000 0.801 167 E CB -0.551 29.237 29.700 0.146 0.000 0.743 167 E HN 0.541 nan 8.360 nan 0.000 0.453 168 F N 2.358 122.305 119.950 -0.005 0.000 2.171 168 F HA -0.159 4.369 4.527 0.001 0.000 0.300 168 F C 1.753 177.514 175.800 -0.066 0.000 1.090 168 F CA 1.334 59.246 58.000 -0.147 0.000 1.293 168 F CB -0.298 38.487 39.000 -0.358 0.000 1.013 168 F HN -0.044 nan 8.300 nan 0.000 0.486 169 N N -0.270 118.385 118.700 -0.076 0.000 2.094 169 N HA -0.210 4.531 4.740 0.001 0.000 0.191 169 N C 1.566 176.893 175.510 -0.306 0.000 1.023 169 N CA 1.917 54.848 53.050 -0.198 0.000 0.857 169 N CB -0.569 37.851 38.487 -0.112 0.000 1.013 169 N HN 0.426 nan 8.380 nan 0.000 0.426 170 H N -0.215 118.764 119.070 -0.153 0.000 2.389 170 H HA 0.084 4.641 4.556 0.001 0.000 0.299 170 H C 1.911 177.114 175.328 -0.209 0.000 1.081 170 H CA 1.054 57.018 56.048 -0.139 0.000 1.345 170 H CB -0.070 29.646 29.762 -0.077 0.000 1.393 170 H HN 0.187 nan 8.280 nan 0.000 0.520 171 I N 0.185 120.643 120.570 -0.186 0.000 2.163 171 I HA -0.278 3.893 4.170 0.001 0.000 0.243 171 I C 2.242 178.143 176.117 -0.359 0.000 1.085 171 I CA 1.697 62.833 61.300 -0.274 0.000 1.347 171 I CB -0.198 37.582 38.000 -0.367 0.000 1.044 171 I HN 0.283 nan 8.210 nan 0.000 0.408 172 D N 0.809 120.854 120.400 -0.593 0.000 2.123 172 D HA -0.270 4.370 4.640 0.001 0.000 0.196 172 D C 2.011 178.178 176.300 -0.222 0.000 0.992 172 D CA 1.459 55.199 54.000 -0.434 0.000 0.833 172 D CB 0.015 40.517 40.800 -0.497 0.000 0.954 172 D HN 0.217 nan 8.370 nan 0.000 0.455 173 E N -0.224 119.849 120.200 -0.212 0.000 2.110 173 E HA -0.111 4.240 4.350 0.001 0.000 0.193 173 E C 2.102 178.591 176.600 -0.185 0.000 0.988 173 E CA 0.701 57.005 56.400 -0.159 0.000 0.804 173 E CB -0.350 29.262 29.700 -0.147 0.000 0.745 173 E HN 0.280 nan 8.360 nan 0.000 0.458 174 I N 0.849 121.321 120.570 -0.163 0.000 2.179 174 I HA -0.233 3.938 4.170 0.001 0.000 0.242 174 I C 2.017 178.033 176.117 -0.168 0.000 1.088 174 I CA 0.922 62.130 61.300 -0.153 0.000 1.357 174 I CB -0.802 37.137 38.000 -0.102 0.000 1.051 174 I HN 0.234 nan 8.210 nan 0.000 0.409 175 I N 0.354 120.832 120.570 -0.155 0.000 2.286 175 I HA -0.263 3.907 4.170 0.001 0.000 0.248 175 I C 2.628 178.596 176.117 -0.248 0.000 1.115 175 I CA 1.054 62.266 61.300 -0.147 0.000 1.392 175 I CB -1.359 36.601 38.000 -0.066 0.000 1.065 175 I HN 0.236 nan 8.210 nan 0.000 0.418 176 R N 1.586 121.946 120.500 -0.235 0.000 2.097 176 R HA -0.172 4.168 4.340 0.001 0.000 0.236 176 R C 2.483 178.553 176.300 -0.383 0.000 1.135 176 R CA 1.766 57.696 56.100 -0.283 0.000 0.934 176 R CB -0.300 29.897 30.300 -0.171 0.000 0.846 176 R HN 0.255 nan 8.270 nan 0.000 0.431 177 R N -0.220 120.014 120.500 -0.443 0.000 2.091 177 R HA -0.081 4.260 4.340 0.001 0.000 0.238 177 R C 2.426 178.637 176.300 -0.149 0.000 1.136 177 R CA 1.892 57.723 56.100 -0.449 0.000 0.959 177 R CB -0.500 29.506 30.300 -0.490 0.000 0.856 177 R HN 0.319 nan 8.270 nan 0.000 0.437 178 I N 0.589 121.061 120.570 -0.163 0.000 2.315 178 I HA -0.221 3.950 4.170 0.001 0.000 0.248 178 I C 2.592 178.586 176.117 -0.205 0.000 1.117 178 I CA 1.071 62.306 61.300 -0.107 0.000 1.404 178 I CB -0.415 37.529 38.000 -0.094 0.000 1.071 178 I HN 0.196 nan 8.210 nan 0.000 0.419 179 A N 0.873 123.485 122.820 -0.347 0.000 1.933 179 A HA -0.145 4.176 4.320 0.001 0.000 0.218 179 A C 2.252 179.517 177.584 -0.532 0.000 1.175 179 A CA 1.388 53.130 52.037 -0.490 0.000 0.628 179 A CB -0.752 17.676 19.000 -0.952 0.000 0.814 179 A HN 0.416 nan 8.150 nan 0.000 0.444 180 L N -1.192 119.753 121.223 -0.462 0.000 2.395 180 L HA -0.051 4.290 4.340 0.001 0.000 0.218 180 L C 2.823 179.381 176.870 -0.521 0.000 1.130 180 L CA 0.589 55.122 54.840 -0.512 0.000 0.826 180 L CB -0.285 41.703 42.059 -0.118 0.000 0.941 180 L HN 0.448 nan 8.230 nan 0.000 0.451 181 A N -0.593 121.952 122.820 -0.457 0.000 1.935 181 A HA 0.044 4.365 4.320 0.001 0.000 0.214 181 A C 1.052 178.550 177.584 -0.143 0.000 1.178 181 A CA 0.726 52.504 52.037 -0.433 0.000 0.640 181 A CB 0.139 19.031 19.000 -0.180 0.000 0.825 181 A HN 0.143 nan 8.150 nan 0.000 0.447 182 R N -0.569 119.827 120.500 -0.172 0.000 2.415 182 R HA 0.371 4.712 4.340 0.001 0.000 0.292 182 R C -0.796 175.466 176.300 -0.062 0.000 1.295 182 R CA -0.464 55.611 56.100 -0.042 0.000 1.137 182 R CB 0.117 30.409 30.300 -0.014 0.000 1.135 182 R HN 0.363 nan 8.270 nan 0.000 0.560 183 F N 0.964 120.907 119.950 -0.012 0.000 2.407 183 F HA -0.117 4.411 4.527 0.001 0.000 0.299 183 F C 1.945 177.760 175.800 0.025 0.000 1.097 183 F CA 1.006 59.017 58.000 0.017 0.000 1.422 183 F CB 0.160 39.178 39.000 0.031 0.000 1.067 183 F HN 0.385 nan 8.300 nan 0.000 0.539 184 D N -0.113 120.403 120.400 0.194 0.000 2.324 184 D HA 0.005 4.646 4.640 0.001 0.000 0.235 184 D C 0.041 176.391 176.300 0.084 0.000 1.095 184 D CA 0.566 54.639 54.000 0.122 0.000 0.871 184 D CB -0.329 40.527 40.800 0.093 0.000 0.906 184 D HN 0.066 nan 8.370 nan 0.000 0.522 185 V N 0.629 120.584 119.914 0.069 0.000 2.487 185 V HA 0.243 4.363 4.120 0.001 0.000 0.298 185 V C 0.208 176.337 176.094 0.059 0.000 1.028 185 V CA -0.800 61.530 62.300 0.050 0.000 0.860 185 V CB 1.894 33.734 31.823 0.027 0.000 0.991 185 V HN -0.042 nan 8.190 nan 0.000 0.427 186 T N 6.482 121.077 114.554 0.068 0.000 2.832 186 T HA 0.635 4.986 4.350 0.001 0.000 0.296 186 T C -0.222 174.533 174.700 0.091 0.000 0.968 186 T CA 0.206 62.358 62.100 0.087 0.000 1.107 186 T CB 0.207 69.118 68.868 0.071 0.000 0.916 186 T HN 0.416 nan 8.240 nan 0.000 0.517 187 I N 3.981 124.636 120.570 0.142 0.000 2.499 187 I HA 0.377 4.548 4.170 0.001 0.000 0.288 187 I C -0.480 175.744 176.117 0.179 0.000 1.048 187 I CA -0.984 60.407 61.300 0.152 0.000 1.062 187 I CB 1.839 39.929 38.000 0.149 0.000 1.238 187 I HN 0.457 nan 8.210 nan 0.000 0.426 188 N N 6.169 124.938 118.700 0.115 0.000 2.342 188 N HA 0.580 5.321 4.740 0.001 0.000 0.293 188 N C -1.443 174.126 175.510 0.099 0.000 1.026 188 N CA -0.560 52.540 53.050 0.084 0.000 0.857 188 N CB 3.064 41.582 38.487 0.052 0.000 1.256 188 N HN 0.336 nan 8.380 nan 0.000 0.484 189 L N 1.169 122.456 121.223 0.107 0.000 2.381 189 L HA 0.570 4.910 4.340 0.001 0.000 0.274 189 L C -0.741 176.222 176.870 0.156 0.000 0.988 189 L CA -0.170 54.760 54.840 0.148 0.000 0.824 189 L CB 1.608 43.781 42.059 0.190 0.000 1.263 189 L HN 0.391 nan 8.230 nan 0.000 0.410 190 S N 3.168 118.962 115.700 0.158 0.000 2.568 190 S HA 0.567 5.037 4.470 0.001 0.000 0.293 190 S C -1.453 173.236 174.600 0.150 0.000 1.089 190 S CA -0.526 57.745 58.200 0.119 0.000 0.945 190 S CB 1.435 64.675 63.200 0.066 0.000 1.077 190 S HN 0.753 nan 8.310 nan 0.000 0.485 191 H N 1.838 120.829 119.070 -0.130 0.000 2.689 191 H HA 0.301 4.858 4.556 0.001 0.000 0.346 191 H C -0.613 174.592 175.328 -0.205 0.000 1.037 191 H CA -0.649 55.225 56.048 -0.290 0.000 1.234 191 H CB 0.426 29.631 29.762 -0.928 0.000 1.572 191 H HN 0.722 nan 8.280 nan 0.000 0.524 192 N N 3.551 122.198 118.700 -0.088 0.000 2.714 192 N HA -0.191 4.549 4.740 0.001 0.000 0.252 192 N C 0.966 176.409 175.510 -0.111 0.000 1.014 192 N CA 1.443 54.390 53.050 -0.171 0.000 0.735 192 N CB -1.280 36.984 38.487 -0.371 0.000 0.924 192 N HN 1.098 nan 8.380 nan 0.000 0.540 193 G N -0.981 107.790 108.800 -0.049 0.000 2.162 193 G HA2 -0.360 3.601 3.960 0.001 0.000 0.260 193 G HA3 -0.360 3.601 3.960 0.001 0.000 0.260 193 G C -0.029 174.848 174.900 -0.039 0.000 0.976 193 G CA 0.972 46.050 45.100 -0.037 0.000 0.655 193 G HN 0.703 nan 8.290 nan 0.000 0.533 194 K N 0.243 120.613 120.400 -0.050 0.000 2.324 194 K HA 0.669 4.990 4.320 0.001 0.000 0.253 194 K C 0.361 176.950 176.600 -0.018 0.000 0.932 194 K CA -1.222 55.038 56.287 -0.044 0.000 0.799 194 K CB 0.956 33.412 32.500 -0.073 0.000 1.154 194 K HN 0.117 nan 8.250 nan 0.000 0.425 195 I N 4.861 125.427 120.570 -0.007 0.000 2.533 195 I HA -0.056 4.114 4.170 0.001 0.000 0.284 195 I C 0.946 177.072 176.117 0.014 0.000 1.109 195 I CA -0.166 61.140 61.300 0.010 0.000 1.412 195 I CB 1.139 39.138 38.000 -0.002 0.000 1.396 195 I HN 0.525 nan 8.210 nan 0.000 0.543 196 V N 6.194 126.141 119.914 0.055 0.000 3.085 196 V HA 0.132 4.253 4.120 0.001 0.000 0.245 196 V C 0.558 176.674 176.094 0.037 0.000 1.114 196 V CA 0.767 63.117 62.300 0.083 0.000 1.108 196 V CB -0.344 31.619 31.823 0.232 0.000 0.798 196 V HN 0.888 nan 8.190 nan 0.000 0.471 197 R N 0.888 121.390 120.500 0.003 0.000 2.709 197 R HA 0.567 4.908 4.340 0.001 0.000 0.270 197 R C -2.016 174.166 176.300 -0.196 0.000 1.038 197 R CA -0.810 55.200 56.100 -0.151 0.000 0.872 197 R CB 1.359 31.520 30.300 -0.233 0.000 1.259 197 R HN 0.227 nan 8.270 nan 0.000 0.473 198 Q N 1.281 120.859 119.800 -0.370 0.000 2.334 198 Q HA 0.315 4.655 4.340 0.001 0.000 0.249 198 Q C -1.779 174.028 176.000 -0.322 0.000 0.909 198 Q CA -0.943 54.720 55.803 -0.233 0.000 0.823 198 Q CB 1.461 30.144 28.738 -0.093 0.000 1.353 198 Q HN 0.629 nan 8.270 nan 0.000 0.433 199 Y N 1.190 121.497 120.300 0.012 0.000 2.504 199 Y HA 0.407 4.958 4.550 0.001 0.000 0.339 199 Y C 0.325 176.235 175.900 0.018 0.000 0.974 199 Y CA -0.889 57.216 58.100 0.008 0.000 1.232 199 Y CB 0.907 39.358 38.460 -0.015 0.000 1.108 199 Y HN 0.576 nan 8.280 nan 0.000 0.509 200 R N 2.441 123.014 120.500 0.122 0.000 2.543 200 R HA 0.555 4.896 4.340 0.001 0.000 0.277 200 R C -0.096 176.276 176.300 0.119 0.000 1.074 200 R CA -0.151 56.007 56.100 0.096 0.000 1.076 200 R CB 0.382 30.721 30.300 0.063 0.000 0.993 200 R HN 0.770 nan 8.270 nan 0.000 0.459 201 A N 3.458 126.340 122.820 0.102 0.000 2.483 201 A HA 0.221 4.542 4.320 0.001 0.000 0.238 201 A C -0.484 177.171 177.584 0.118 0.000 1.070 201 A CA -0.379 51.724 52.037 0.110 0.000 0.770 201 A CB 0.390 19.442 19.000 0.087 0.000 1.008 201 A HN 0.531 nan 8.150 nan 0.000 0.497 202 V N 5.688 125.693 119.914 0.152 0.000 2.406 202 V HA 0.251 4.372 4.120 0.001 0.000 0.272 202 V C -1.313 174.837 176.094 0.092 0.000 1.043 202 V CA -0.992 61.389 62.300 0.136 0.000 0.915 202 V CB 0.701 32.634 31.823 0.184 0.000 0.988 202 V HN 0.960 nan 8.190 nan 0.000 0.466 203 P HA 0.063 nan 4.420 nan 0.000 0.273 203 P C -0.163 177.157 177.300 0.034 0.000 1.258 203 P CA -0.457 62.671 63.100 0.046 0.000 0.802 203 P CB 0.652 32.375 31.700 0.038 0.000 1.040 204 E N -0.284 119.931 120.200 0.025 0.000 2.480 204 E HA 0.083 4.434 4.350 0.001 0.000 0.258 204 E C 1.485 178.090 176.600 0.008 0.000 0.984 204 E CA 1.228 57.637 56.400 0.015 0.000 0.930 204 E CB -0.523 29.185 29.700 0.013 0.000 0.936 204 E HN 0.799 nan 8.360 nan 0.000 0.466 205 G N 3.292 112.091 108.800 -0.003 0.000 2.216 205 G HA2 -0.334 3.627 3.960 0.001 0.000 0.269 205 G HA3 -0.334 3.627 3.960 0.001 0.000 0.269 205 G C 0.825 175.724 174.900 -0.003 0.000 0.981 205 G CA 0.596 45.691 45.100 -0.009 0.000 0.658 205 G HN 0.781 nan 8.290 nan 0.000 0.539 206 G N -0.869 107.935 108.800 0.007 0.000 2.794 206 G HA2 0.352 4.313 3.960 0.001 0.000 0.249 206 G HA3 0.352 4.313 3.960 0.001 0.000 0.249 206 G C 0.199 175.106 174.900 0.012 0.000 1.236 206 G CA 0.514 45.625 45.100 0.018 0.000 0.880 206 G HN 0.642 nan 8.290 nan 0.000 0.586 207 Q N -0.593 119.222 119.800 0.026 0.000 2.323 207 Q HA 0.239 4.580 4.340 0.001 0.000 0.257 207 Q C 1.422 177.444 176.000 0.037 0.000 1.022 207 Q CA 0.135 55.955 55.803 0.029 0.000 0.919 207 Q CB 0.869 29.627 28.738 0.034 0.000 1.220 207 Q HN 0.552 nan 8.270 nan 0.000 0.427 208 K N 2.618 123.021 120.400 0.005 0.000 2.148 208 K HA -0.144 4.176 4.320 0.001 0.000 0.204 208 K C 1.057 177.696 176.600 0.066 0.000 1.050 208 K CA 1.039 57.309 56.287 -0.029 0.000 0.942 208 K CB 0.330 32.653 32.500 -0.296 0.000 0.724 208 K HN 0.519 nan 8.250 nan 0.000 0.446 209 E N 0.992 121.206 120.200 0.023 0.000 2.169 209 E HA -0.220 4.131 4.350 0.001 0.000 0.202 209 E C 1.761 178.362 176.600 0.001 0.000 1.016 209 E CA 1.354 57.719 56.400 -0.058 0.000 0.817 209 E CB -0.122 29.561 29.700 -0.029 0.000 0.736 209 E HN 0.240 nan 8.360 nan 0.000 0.462 210 R N -0.227 120.305 120.500 0.054 0.000 2.097 210 R HA -0.158 4.183 4.340 0.001 0.000 0.236 210 R C 2.547 178.913 176.300 0.110 0.000 1.135 210 R CA 1.859 58.003 56.100 0.073 0.000 0.934 210 R CB -0.413 29.936 30.300 0.080 0.000 0.846 210 R HN 0.121 nan 8.270 nan 0.000 0.431 211 R N 0.878 121.492 120.500 0.189 0.000 2.075 211 R HA -0.141 4.200 4.340 0.001 0.000 0.232 211 R C 2.321 178.723 176.300 0.170 0.000 1.126 211 R CA 1.220 57.452 56.100 0.220 0.000 0.963 211 R CB -0.360 30.118 30.300 0.297 0.000 0.858 211 R HN 0.144 nan 8.270 nan 0.000 0.435 212 L N 0.663 121.992 121.223 0.176 0.000 2.013 212 L HA -0.082 4.259 4.340 0.001 0.000 0.212 212 L C 2.182 179.067 176.870 0.026 0.000 1.073 212 L CA 2.526 57.392 54.840 0.042 0.000 0.753 212 L CB -1.145 40.769 42.059 -0.242 0.000 0.890 212 L HN 0.327 nan 8.230 nan 0.000 0.432 213 G N -1.519 107.296 108.800 0.025 0.000 2.422 213 G HA2 -0.176 3.784 3.960 0.001 0.000 0.218 213 G HA3 -0.176 3.784 3.960 0.001 0.000 0.218 213 G C 1.559 176.494 174.900 0.058 0.000 1.140 213 G CA 0.710 45.835 45.100 0.041 0.000 0.775 213 G HN 0.671 nan 8.290 nan 0.000 0.545 214 A N 0.312 123.178 122.820 0.078 0.000 1.969 214 A HA 0.187 4.508 4.320 0.001 0.000 0.218 214 A C 2.322 179.984 177.584 0.130 0.000 1.169 214 A CA 1.010 53.101 52.037 0.090 0.000 0.635 214 A CB -0.175 18.889 19.000 0.106 0.000 0.810 214 A HN 0.395 nan 8.150 nan 0.000 0.445 215 I N -1.488 119.170 120.570 0.147 0.000 2.556 215 I HA -0.140 4.031 4.170 0.001 0.000 0.251 215 I C 1.930 178.085 176.117 0.064 0.000 1.105 215 I CA 0.718 62.112 61.300 0.156 0.000 1.436 215 I CB -0.216 37.835 38.000 0.086 0.000 1.139 215 I HN 0.293 nan 8.210 nan 0.000 0.438 216 C N 0.968 120.265 119.300 -0.006 0.000 2.634 216 C HA 0.466 4.927 4.460 0.001 0.000 0.268 216 C C 1.167 176.150 174.990 -0.012 0.000 1.322 216 C CA 0.192 59.147 59.018 -0.104 0.000 1.737 216 C CB -1.047 26.461 27.740 -0.387 0.000 1.976 216 C HN 0.725 nan 8.230 nan 0.000 0.547 217 G N 0.534 109.359 108.800 0.043 0.000 2.650 217 G HA2 -0.064 3.897 3.960 0.001 0.000 0.686 217 G HA3 -0.064 3.897 3.960 0.001 0.000 0.686 217 G C 0.491 175.440 174.900 0.081 0.000 1.205 217 G CA 0.112 45.246 45.100 0.058 0.000 0.781 217 G HN 0.425 nan 8.290 nan 0.000 0.648 218 T N -1.428 113.156 114.554 0.050 0.000 2.833 218 T HA 0.161 4.511 4.350 0.001 0.000 0.269 218 T C 2.640 177.360 174.700 0.033 0.000 1.054 218 T CA 2.430 64.550 62.100 0.034 0.000 1.135 218 T CB -0.254 68.623 68.868 0.015 0.000 0.869 218 T HN 2.087 nan 8.240 nan 0.000 0.466 219 A N 1.015 123.864 122.820 0.047 0.000 1.902 219 A HA 0.070 4.391 4.320 0.001 0.000 0.217 219 A C 2.040 179.655 177.584 0.051 0.000 1.181 219 A CA 1.518 53.578 52.037 0.038 0.000 0.623 219 A CB -1.151 17.877 19.000 0.046 0.000 0.818 219 A HN 0.548 nan 8.150 nan 0.000 0.443 220 F N -0.027 119.900 119.950 -0.038 0.000 2.146 220 F HA -0.099 4.429 4.527 0.001 0.000 0.298 220 F C 1.829 177.597 175.800 -0.053 0.000 1.096 220 F CA 1.596 59.571 58.000 -0.042 0.000 1.275 220 F CB -0.284 38.681 39.000 -0.059 0.000 1.008 220 F HN 0.192 nan 8.300 nan 0.000 0.480 221 L N 0.937 122.166 121.223 0.010 0.000 2.079 221 L HA -0.204 4.137 4.340 0.001 0.000 0.210 221 L C 2.102 178.878 176.870 -0.157 0.000 1.081 221 L CA 1.942 56.718 54.840 -0.107 0.000 0.752 221 L CB -0.915 41.128 42.059 -0.028 0.000 0.896 221 L HN 0.246 nan 8.230 nan 0.000 0.433 222 E N -1.314 118.817 120.200 -0.114 0.000 2.274 222 E HA -0.157 4.194 4.350 0.001 0.000 0.194 222 E C 1.465 177.983 176.600 -0.137 0.000 0.996 222 E CA 0.673 57.011 56.400 -0.105 0.000 0.840 222 E CB 0.060 29.713 29.700 -0.079 0.000 0.772 222 E HN 0.550 nan 8.360 nan 0.000 0.491 223 Q N -0.610 119.071 119.800 -0.198 0.000 2.247 223 Q HA 0.226 4.567 4.340 0.001 0.000 0.211 223 Q C -0.018 175.815 176.000 -0.278 0.000 0.861 223 Q CA -0.029 55.660 55.803 -0.190 0.000 0.949 223 Q CB 1.047 29.701 28.738 -0.140 0.000 1.115 223 Q HN 0.054 nan 8.270 nan 0.000 0.507 224 A N 1.628 124.203 122.820 -0.409 0.000 2.444 224 A HA 0.354 4.675 4.320 0.001 0.000 0.273 224 A C -0.197 177.379 177.584 -0.014 0.000 1.136 224 A CA -0.043 51.763 52.037 -0.385 0.000 0.799 224 A CB -0.167 18.524 19.000 -0.516 0.000 1.081 224 A HN 0.291 nan 8.150 nan 0.000 0.509 225 L N 3.117 124.387 121.223 0.079 0.000 2.262 225 L HA 0.476 4.817 4.340 0.001 0.000 0.288 225 L C 0.818 177.808 176.870 0.200 0.000 1.035 225 L CA -0.469 54.442 54.840 0.119 0.000 0.820 225 L CB 1.324 43.410 42.059 0.043 0.000 1.204 225 L HN 0.795 nan 8.230 nan 0.000 0.424 226 A N 5.723 128.670 122.820 0.212 0.000 2.511 226 A HA 0.484 4.805 4.320 0.001 0.000 0.242 226 A C -0.160 177.392 177.584 -0.053 0.000 1.069 226 A CA 0.152 52.210 52.037 0.035 0.000 0.763 226 A CB -0.002 19.043 19.000 0.075 0.000 1.001 226 A HN 0.679 nan 8.150 nan 0.000 0.498 227 I N 1.704 122.184 120.570 -0.151 0.000 2.474 227 I HA 0.369 4.540 4.170 0.001 0.000 0.294 227 I C -0.266 175.815 176.117 -0.060 0.000 1.005 227 I CA -0.165 61.088 61.300 -0.078 0.000 1.113 227 I CB 1.970 39.926 38.000 -0.073 0.000 1.289 227 I HN 0.720 nan 8.210 nan 0.000 0.436 228 E N 6.522 126.740 120.200 0.031 0.000 2.409 228 E HA 0.237 4.588 4.350 0.001 0.000 0.259 228 E C -1.794 174.914 176.600 0.180 0.000 0.932 228 E CA -0.526 55.909 56.400 0.058 0.000 0.809 228 E CB 1.942 31.651 29.700 0.015 0.000 1.341 228 E HN 0.483 nan 8.360 nan 0.000 0.405 229 W N 4.061 125.324 121.300 -0.063 0.000 2.957 229 W HA 0.380 5.040 4.660 0.001 0.000 0.336 229 W C -1.506 175.071 176.519 0.096 0.000 1.087 229 W CA -0.320 56.975 57.345 -0.082 0.000 1.235 229 W CB 2.075 31.362 29.460 -0.289 0.000 1.399 229 W HN 0.531 nan 8.180 nan 0.000 0.480 230 Q N 3.694 123.396 119.800 -0.163 0.000 2.456 230 Q HA 0.338 4.679 4.340 0.001 0.000 0.284 230 Q C -1.868 174.206 176.000 0.123 0.000 1.061 230 Q CA -0.457 55.439 55.803 0.155 0.000 0.799 230 Q CB 2.529 31.299 28.738 0.052 0.000 1.445 230 Q HN 0.547 nan 8.270 nan 0.000 0.411 231 H N 1.552 120.680 119.070 0.097 0.000 3.288 231 H HA 0.303 4.860 4.556 0.001 0.000 0.337 231 H C -0.005 175.276 175.328 -0.079 0.000 1.363 231 H CA 0.908 56.959 56.048 0.005 0.000 1.641 231 H CB 0.437 30.278 29.762 0.132 0.000 2.077 231 H HN 0.947 nan 8.280 nan 0.000 0.522 232 G N 4.942 113.694 108.800 -0.080 0.000 2.561 232 G HA2 -0.364 3.597 3.960 0.001 0.000 0.289 232 G HA3 -0.364 3.597 3.960 0.001 0.000 0.289 232 G C 0.869 175.757 174.900 -0.020 0.000 1.169 232 G CA 0.579 45.657 45.100 -0.038 0.000 0.980 232 G HN 0.551 nan 8.290 nan 0.000 0.550 233 D N 0.705 121.094 120.400 -0.019 0.000 2.178 233 D HA 0.014 4.654 4.640 0.001 0.000 0.202 233 D C 1.627 177.897 176.300 -0.049 0.000 0.974 233 D CA 0.694 54.680 54.000 -0.023 0.000 0.841 233 D CB -0.039 40.753 40.800 -0.014 0.000 0.953 233 D HN 0.356 nan 8.370 nan 0.000 0.478 234 L N 0.659 121.786 121.223 -0.161 0.000 2.453 234 L HA 0.125 4.466 4.340 0.001 0.000 0.272 234 L C 0.630 177.437 176.870 -0.106 0.000 1.182 234 L CA 0.472 55.084 54.840 -0.379 0.000 0.858 234 L CB 0.879 42.221 42.059 -1.197 0.000 1.120 234 L HN -0.138 nan 8.230 nan 0.000 0.474 235 T N 4.014 118.666 114.554 0.162 0.000 3.105 235 T HA 0.502 4.853 4.350 0.001 0.000 0.321 235 T C -1.491 173.499 174.700 0.484 0.000 1.135 235 T CA -0.511 61.830 62.100 0.401 0.000 1.053 235 T CB 1.217 70.202 68.868 0.195 0.000 1.133 235 T HN 0.319 nan 8.240 nan 0.000 0.463 236 L N 5.251 126.761 121.223 0.478 0.000 2.349 236 L HA 0.786 5.127 4.340 0.001 0.000 0.278 236 L C -0.520 176.452 176.870 0.169 0.000 0.996 236 L CA -0.155 54.867 54.840 0.303 0.000 0.825 236 L CB 1.186 43.338 42.059 0.154 0.000 1.243 236 L HN 0.712 nan 8.230 nan 0.000 0.412 237 R N 2.923 123.514 120.500 0.152 0.000 2.867 237 R HA 0.956 5.297 4.340 0.001 0.000 0.268 237 R C -0.426 175.915 176.300 0.068 0.000 1.014 237 R CA -0.602 55.511 56.100 0.022 0.000 0.946 237 R CB 2.071 32.335 30.300 -0.059 0.000 1.208 237 R HN 0.903 nan 8.270 nan 0.000 0.477 238 G N 0.356 108.988 108.800 -0.280 0.000 2.265 238 G HA2 -0.008 3.953 3.960 0.001 0.000 0.246 238 G HA3 -0.008 3.953 3.960 0.001 0.000 0.246 238 G C -1.931 172.595 174.900 -0.623 0.000 1.299 238 G CA -0.862 44.027 45.100 -0.352 0.000 1.117 238 G HN 0.393 nan 8.290 nan 0.000 0.485 239 W N -0.512 121.010 121.300 0.370 0.000 3.138 239 W HA 0.618 5.279 4.660 0.001 0.000 0.331 239 W C -0.801 175.914 176.519 0.327 0.000 1.166 239 W CA -0.731 56.790 57.345 0.294 0.000 1.212 239 W CB 2.140 31.809 29.460 0.350 0.000 1.399 239 W HN 0.516 nan 8.180 nan 0.000 0.514 240 V N 1.918 122.052 119.914 0.366 0.000 2.577 240 V HA 0.556 4.677 4.120 0.001 0.000 0.303 240 V C 0.219 176.385 176.094 0.120 0.000 1.042 240 V CA -0.961 61.509 62.300 0.283 0.000 0.872 240 V CB 1.213 33.115 31.823 0.132 0.000 0.998 240 V HN 0.606 nan 8.190 nan 0.000 0.423 241 A N 2.643 125.522 122.820 0.099 0.000 2.425 241 A HA 0.403 4.723 4.320 0.001 0.000 0.249 241 A C 0.200 177.795 177.584 0.017 0.000 1.084 241 A CA -0.141 51.867 52.037 -0.047 0.000 0.781 241 A CB 0.182 19.171 19.000 -0.019 0.000 1.019 241 A HN 0.898 nan 8.150 nan 0.000 0.490 242 D N 2.533 122.936 120.400 0.005 0.000 2.472 242 D HA 0.106 4.747 4.640 0.001 0.000 0.248 242 D C -1.593 174.718 176.300 0.019 0.000 1.174 242 D CA -1.399 52.617 54.000 0.027 0.000 0.883 242 D CB 0.888 41.743 40.800 0.091 0.000 1.149 242 D HN 0.141 nan 8.370 nan 0.000 0.488 243 P HA -0.130 nan 4.420 nan 0.000 0.216 243 P C 0.973 178.232 177.300 -0.069 0.000 1.150 243 P CA 0.940 64.027 63.100 -0.021 0.000 0.837 243 P CB 0.168 31.850 31.700 -0.030 0.000 0.786 244 N N -1.459 117.153 118.700 -0.146 0.000 2.453 244 N HA -0.150 4.591 4.740 0.001 0.000 0.183 244 N C 0.781 176.014 175.510 -0.462 0.000 1.041 244 N CA 1.050 53.916 53.050 -0.307 0.000 0.900 244 N CB -0.330 37.916 38.487 -0.402 0.000 0.961 244 N HN 0.191 nan 8.380 nan 0.000 0.443 245 H N -1.500 117.563 119.070 -0.012 0.000 2.510 245 H HA 0.276 4.832 4.556 0.001 0.000 0.266 245 H C -0.389 174.935 175.328 -0.007 0.000 1.146 245 H CA -0.129 55.911 56.048 -0.013 0.000 0.993 245 H CB 0.022 29.771 29.762 -0.023 0.000 1.727 245 H HN 0.003 nan 8.280 nan 0.000 0.590 246 T N 2.065 116.656 114.554 0.062 0.000 2.799 246 T HA 0.328 4.679 4.350 0.001 0.000 0.286 246 T C 0.818 175.545 174.700 0.044 0.000 0.973 246 T CA -0.441 61.695 62.100 0.059 0.000 1.035 246 T CB 1.814 70.714 68.868 0.053 0.000 0.932 246 T HN 0.336 nan 8.240 nan 0.000 0.469 247 T N 0.923 115.505 114.554 0.046 0.000 2.949 247 T HA 0.461 4.812 4.350 0.001 0.000 0.287 247 T C -2.076 172.636 174.700 0.020 0.000 1.034 247 T CA -2.246 59.873 62.100 0.031 0.000 1.018 247 T CB 1.424 70.311 68.868 0.032 0.000 1.135 247 T HN 0.080 nan 8.240 nan 0.000 0.532 248 P HA -0.027 nan 4.420 nan 0.000 0.216 248 P C 1.633 178.928 177.300 -0.007 0.000 1.150 248 P CA 1.450 64.551 63.100 0.002 0.000 0.837 248 P CB -0.237 31.465 31.700 0.003 0.000 0.786 249 A N -0.689 122.130 122.820 -0.002 0.000 1.902 249 A HA -0.162 4.159 4.320 0.001 0.000 0.217 249 A C 2.187 179.759 177.584 -0.020 0.000 1.181 249 A CA 1.418 53.449 52.037 -0.010 0.000 0.623 249 A CB -1.614 17.387 19.000 0.001 0.000 0.818 249 A HN 0.116 nan 8.150 nan 0.000 0.443 250 L N -0.812 120.415 121.223 0.007 0.000 2.093 250 L HA -0.140 4.201 4.340 0.001 0.000 0.208 250 L C 2.918 179.771 176.870 -0.028 0.000 1.085 250 L CA 0.832 55.688 54.840 0.027 0.000 0.755 250 L CB -0.450 41.668 42.059 0.098 0.000 0.904 250 L HN 0.429 nan 8.230 nan 0.000 0.435 251 A N -0.296 122.508 122.820 -0.028 0.000 2.178 251 A HA -0.182 4.139 4.320 0.001 0.000 0.218 251 A C 1.985 179.487 177.584 -0.137 0.000 1.157 251 A CA 1.139 53.142 52.037 -0.058 0.000 0.689 251 A CB -0.433 18.556 19.000 -0.019 0.000 0.787 251 A HN 0.476 nan 8.150 nan 0.000 0.465 252 E N -0.576 119.537 120.200 -0.146 0.000 2.418 252 E HA 0.008 4.359 4.350 0.001 0.000 0.197 252 E C -0.243 176.142 176.600 -0.359 0.000 1.026 252 E CA 0.230 56.522 56.400 -0.180 0.000 0.862 252 E CB -0.059 29.566 29.700 -0.125 0.000 0.799 252 E HN 0.666 nan 8.360 nan 0.000 0.518 253 I N 2.127 122.405 120.570 -0.488 0.000 2.276 253 I HA 0.077 4.248 4.170 0.001 0.000 0.290 253 I C -0.184 175.341 176.117 -0.986 0.000 1.109 253 I CA 0.122 60.863 61.300 -0.930 0.000 1.229 253 I CB 0.477 37.959 38.000 -0.863 0.000 1.452 253 I HN -0.137 nan 8.210 nan 0.000 0.497 254 Q N 5.523 124.698 119.800 -1.042 0.000 3.075 254 Q HA 0.285 4.626 4.340 0.001 0.000 0.318 254 Q C -1.423 174.160 176.000 -0.694 0.000 0.907 254 Q CA -0.572 54.436 55.803 -1.325 0.000 0.882 254 Q CB 0.982 29.281 28.738 -0.733 0.000 1.386 254 Q HN 0.435 nan 8.270 nan 0.000 0.408 255 Y N 0.454 120.397 120.300 -0.595 0.000 2.383 255 Y HA 0.301 4.852 4.550 0.002 0.000 0.344 255 Y C 0.283 176.107 175.900 -0.126 0.000 0.986 255 Y CA -1.900 56.021 58.100 -0.299 0.000 1.175 255 Y CB 0.832 39.200 38.460 -0.154 0.000 1.152 255 Y HN 0.371 nan 8.280 nan 0.000 0.511 256 C N 5.752 124.972 119.300 -0.134 0.000 2.507 256 C HA 0.838 5.299 4.460 0.001 0.000 0.319 256 C C -1.336 173.309 174.990 -0.576 0.000 1.208 256 C CA -0.741 58.215 59.018 -0.103 0.000 1.619 256 C CB -0.211 27.609 27.740 0.134 0.000 2.230 256 C HN 0.701 nan 8.230 nan 0.000 0.492 257 Y N 2.988 123.291 120.300 0.006 0.000 2.477 257 Y HA 0.641 5.191 4.550 0.001 0.000 0.347 257 Y C -0.185 175.802 175.900 0.146 0.000 0.981 257 Y CA -0.897 57.236 58.100 0.056 0.000 1.033 257 Y CB 1.926 40.412 38.460 0.044 0.000 1.245 257 Y HN 0.429 nan 8.280 nan 0.000 0.455 258 V N 3.308 123.389 119.914 0.278 0.000 2.376 258 V HA 0.274 4.395 4.120 0.001 0.000 0.287 258 V C -0.546 175.684 176.094 0.226 0.000 1.015 258 V CA -1.276 61.177 62.300 0.255 0.000 0.834 258 V CB 1.083 33.028 31.823 0.204 0.000 1.001 258 V HN 0.926 nan 8.190 nan 0.000 0.428 259 N N 4.224 123.063 118.700 0.230 0.000 2.727 259 N HA -0.220 4.521 4.740 0.001 0.000 0.249 259 N C 1.236 176.864 175.510 0.195 0.000 1.048 259 N CA 1.653 54.814 53.050 0.186 0.000 0.714 259 N CB -1.109 37.458 38.487 0.133 0.000 0.959 259 N HN 1.496 nan 8.380 nan 0.000 0.544 260 G N -0.975 107.983 108.800 0.263 0.000 2.234 260 G HA2 -0.390 3.571 3.960 0.001 0.000 0.260 260 G HA3 -0.390 3.571 3.960 0.001 0.000 0.260 260 G C 0.096 175.172 174.900 0.294 0.000 0.987 260 G CA 0.549 45.801 45.100 0.254 0.000 0.625 260 G HN 0.687 nan 8.290 nan 0.000 0.532 261 R N 1.425 122.089 120.500 0.274 0.000 2.254 261 R HA 0.569 4.910 4.340 0.001 0.000 0.318 261 R C 1.545 177.976 176.300 0.218 0.000 1.031 261 R CA -0.600 55.636 56.100 0.226 0.000 0.905 261 R CB 0.163 30.556 30.300 0.156 0.000 1.050 261 R HN 0.481 nan 8.270 nan 0.000 0.456 262 M N 3.449 123.141 119.600 0.154 0.000 2.249 262 M HA 0.230 4.710 4.480 0.001 0.000 0.340 262 M C -0.720 175.496 176.300 -0.140 0.000 1.166 262 M CA 0.414 55.606 55.300 -0.180 0.000 1.115 262 M CB 0.646 33.142 32.600 -0.174 0.000 1.606 262 M HN 0.575 nan 8.290 nan 0.000 0.448 263 M N 2.732 122.198 119.600 -0.224 0.000 2.414 263 M HA 0.449 4.930 4.480 0.001 0.000 0.287 263 M C -1.864 174.392 176.300 -0.073 0.000 1.181 263 M CA -0.239 55.009 55.300 -0.088 0.000 0.933 263 M CB 2.676 35.277 32.600 0.003 0.000 1.732 263 M HN 0.776 nan 8.290 nan 0.000 0.486 264 R N 2.484 122.958 120.500 -0.042 0.000 2.272 264 R HA 0.461 4.802 4.340 0.001 0.000 0.323 264 R C -1.452 174.873 176.300 0.041 0.000 1.002 264 R CA -0.742 55.356 56.100 -0.004 0.000 0.900 264 R CB 0.772 31.045 30.300 -0.046 0.000 1.151 264 R HN 0.591 nan 8.270 nan 0.000 0.507 265 D N 1.303 121.759 120.400 0.094 0.000 2.375 265 D HA 0.198 4.838 4.640 0.001 0.000 0.247 265 D C 0.770 177.148 176.300 0.129 0.000 1.061 265 D CA -0.669 53.410 54.000 0.131 0.000 0.834 265 D CB 1.319 42.251 40.800 0.219 0.000 1.247 265 D HN 0.241 nan 8.370 nan 0.000 0.489 266 R N 2.198 122.769 120.500 0.117 0.000 2.115 266 R HA -0.079 4.262 4.340 0.001 0.000 0.230 266 R C 1.726 178.114 176.300 0.146 0.000 1.111 266 R CA 0.606 56.775 56.100 0.115 0.000 0.976 266 R CB -0.132 30.218 30.300 0.083 0.000 0.870 266 R HN 0.409 nan 8.270 nan 0.000 0.445 267 L N 1.273 122.589 121.223 0.156 0.000 1.994 267 L HA -0.155 4.186 4.340 0.001 0.000 0.208 267 L C 2.009 178.957 176.870 0.131 0.000 1.071 267 L CA 1.713 56.661 54.840 0.180 0.000 0.745 267 L CB -0.357 41.805 42.059 0.171 0.000 0.892 267 L HN 0.091 nan 8.230 nan 0.000 0.431 268 I N -0.240 120.369 120.570 0.065 0.000 2.127 268 I HA -0.350 3.821 4.170 0.001 0.000 0.241 268 I C 2.085 178.156 176.117 -0.076 0.000 1.075 268 I CA 1.792 63.067 61.300 -0.041 0.000 1.334 268 I CB -0.614 37.392 38.000 0.010 0.000 1.040 268 I HN 0.370 nan 8.210 nan 0.000 0.405 269 N N -0.099 118.613 118.700 0.021 0.000 2.149 269 N HA -0.252 4.489 4.740 0.001 0.000 0.188 269 N C 1.813 177.336 175.510 0.021 0.000 1.019 269 N CA 1.309 54.378 53.050 0.031 0.000 0.857 269 N CB -0.427 38.148 38.487 0.145 0.000 0.997 269 N HN 0.410 nan 8.380 nan 0.000 0.426 270 H N 0.159 119.235 119.070 0.009 0.000 2.321 270 H HA 0.066 4.623 4.556 0.001 0.000 0.300 270 H C 1.889 177.215 175.328 -0.003 0.000 1.087 270 H CA 1.919 57.995 56.048 0.047 0.000 1.319 270 H CB -0.374 29.465 29.762 0.129 0.000 1.379 270 H HN 0.221 nan 8.280 nan 0.000 0.501 271 A N 0.853 123.549 122.820 -0.206 0.000 1.883 271 A HA -0.151 4.170 4.320 0.001 0.000 0.217 271 A C 2.596 180.029 177.584 -0.252 0.000 1.186 271 A CA 1.850 53.592 52.037 -0.492 0.000 0.624 271 A CB -0.952 17.588 19.000 -0.767 0.000 0.822 271 A HN 0.528 nan 8.150 nan 0.000 0.444 272 I N -0.780 119.623 120.570 -0.278 0.000 2.127 272 I HA -0.327 3.844 4.170 0.001 0.000 0.241 272 I C 2.792 178.804 176.117 -0.176 0.000 1.075 272 I CA 1.857 62.984 61.300 -0.288 0.000 1.334 272 I CB -0.485 37.226 38.000 -0.482 0.000 1.040 272 I HN 0.310 nan 8.210 nan 0.000 0.405 273 R N 0.327 120.744 120.500 -0.139 0.000 2.105 273 R HA -0.236 4.105 4.340 0.001 0.000 0.239 273 R C 2.305 178.544 176.300 -0.102 0.000 1.135 273 R CA 1.531 57.579 56.100 -0.087 0.000 0.967 273 R CB -0.470 29.795 30.300 -0.059 0.000 0.861 273 R HN 0.503 nan 8.270 nan 0.000 0.442 274 Q N 0.659 120.360 119.800 -0.166 0.000 2.084 274 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 274 Q C 2.109 178.189 176.000 0.135 0.000 0.978 274 Q CA 1.618 57.375 55.803 -0.076 0.000 0.844 274 Q CB -0.082 28.549 28.738 -0.179 0.000 0.898 274 Q HN 0.386 nan 8.270 nan 0.000 0.426 275 A N 0.040 122.934 122.820 0.123 0.000 1.908 275 A HA -0.216 4.105 4.320 0.001 0.000 0.218 275 A C 2.323 179.841 177.584 -0.110 0.000 1.181 275 A CA 1.552 53.519 52.037 -0.116 0.000 0.627 275 A CB -1.037 17.745 19.000 -0.363 0.000 0.818 275 A HN 0.644 nan 8.150 nan 0.000 0.445 276 C N -1.030 118.220 119.300 -0.083 0.000 2.446 276 C HA -0.044 4.417 4.460 0.001 0.000 0.277 276 C C 2.659 177.626 174.990 -0.039 0.000 1.275 276 C CA 1.070 60.050 59.018 -0.063 0.000 1.727 276 C CB -1.088 26.629 27.740 -0.039 0.000 2.010 276 C HN 0.794 nan 8.230 nan 0.000 0.486 277 E N 1.313 121.500 120.200 -0.022 0.000 2.031 277 E HA -0.236 4.115 4.350 0.001 0.000 0.193 277 E C 1.220 177.819 176.600 -0.001 0.000 0.994 277 E CA 1.733 58.127 56.400 -0.011 0.000 0.800 277 E CB -0.173 29.521 29.700 -0.010 0.000 0.752 277 E HN 0.539 nan 8.360 nan 0.000 0.447 278 D N 0.033 120.448 120.400 0.025 0.000 2.309 278 D HA -0.131 4.510 4.640 0.001 0.000 0.212 278 D C 1.627 177.924 176.300 -0.005 0.000 0.968 278 D CA 0.740 54.763 54.000 0.037 0.000 0.882 278 D CB 0.110 40.986 40.800 0.128 0.000 0.918 278 D HN 0.013 nan 8.370 nan 0.000 0.503 279 K N 0.167 120.545 120.400 -0.036 0.000 2.157 279 K HA 0.078 4.398 4.320 0.001 0.000 0.207 279 K C 0.986 177.560 176.600 -0.043 0.000 1.030 279 K CA -0.187 56.067 56.287 -0.054 0.000 0.965 279 K CB -0.499 31.950 32.500 -0.084 0.000 0.877 279 K HN 0.135 nan 8.250 nan 0.000 0.460 280 L N 0.240 121.437 121.223 -0.044 0.000 2.394 280 L HA 0.152 4.493 4.340 0.001 0.000 0.229 280 L C 1.500 178.351 176.870 -0.031 0.000 1.225 280 L CA 1.240 56.054 54.840 -0.043 0.000 0.829 280 L CB -0.014 42.018 42.059 -0.044 0.000 1.195 280 L HN 0.312 nan 8.230 nan 0.000 0.548 281 G N -0.416 108.365 108.800 -0.031 0.000 2.411 281 G HA2 0.362 4.322 3.960 0.001 0.000 0.213 281 G HA3 0.362 4.322 3.960 0.001 0.000 0.213 281 G C 0.227 175.118 174.900 -0.015 0.000 1.166 281 G CA 0.580 45.666 45.100 -0.022 0.000 0.802 281 G HN 0.917 nan 8.290 nan 0.000 0.533 282 A N -0.508 122.302 122.820 -0.016 0.000 2.389 282 A HA 0.632 4.952 4.320 0.001 0.000 0.293 282 A C -1.478 176.101 177.584 -0.008 0.000 1.186 282 A CA -0.446 51.586 52.037 -0.009 0.000 0.828 282 A CB 1.213 20.209 19.000 -0.008 0.000 1.369 282 A HN 0.133 nan 8.150 nan 0.000 0.446 283 D N -0.648 119.751 120.400 -0.002 0.000 2.177 283 D HA 0.536 5.177 4.640 0.001 0.000 0.247 283 D C -0.112 176.192 176.300 0.006 0.000 1.063 283 D CA 0.042 54.043 54.000 0.001 0.000 0.867 283 D CB 0.685 41.488 40.800 0.006 0.000 1.168 283 D HN 0.618 nan 8.370 nan 0.000 0.445 284 Q N 1.432 121.238 119.800 0.010 0.000 2.832 284 Q HA 0.370 4.710 4.340 0.001 0.000 0.331 284 Q C -1.273 174.746 176.000 0.032 0.000 0.833 284 Q CA -1.142 54.672 55.803 0.017 0.000 0.794 284 Q CB 0.660 29.405 28.738 0.012 0.000 1.387 284 Q HN 0.182 nan 8.270 nan 0.000 0.508 285 Q N 2.109 121.931 119.800 0.037 0.000 2.349 285 Q HA 0.390 4.731 4.340 0.001 0.000 0.254 285 Q C -2.169 173.876 176.000 0.074 0.000 0.980 285 Q CA -1.650 54.186 55.803 0.055 0.000 0.924 285 Q CB 1.147 29.905 28.738 0.034 0.000 1.209 285 Q HN 0.412 nan 8.270 nan 0.000 0.445 286 P HA 0.247 nan 4.420 nan 0.000 0.274 286 P C -1.146 176.274 177.300 0.199 0.000 1.256 286 P CA -0.384 62.830 63.100 0.189 0.000 0.795 286 P CB 0.980 32.831 31.700 0.252 0.000 1.038 287 A N 1.567 124.523 122.820 0.226 0.000 2.343 287 A HA 0.812 5.132 4.320 0.001 0.000 0.316 287 A C -0.809 177.007 177.584 0.386 0.000 1.104 287 A CA -0.463 51.665 52.037 0.151 0.000 0.768 287 A CB 0.259 19.397 19.000 0.229 0.000 1.213 287 A HN 0.575 nan 8.150 nan 0.000 0.456 288 F N -0.323 119.743 119.950 0.193 0.000 2.744 288 F HA 0.652 5.180 4.527 0.001 0.000 0.311 288 F C -1.692 174.197 175.800 0.148 0.000 1.144 288 F CA -1.241 56.929 58.000 0.284 0.000 0.938 288 F CB 1.117 40.222 39.000 0.175 0.000 1.292 288 F HN 0.280 nan 8.300 nan 0.000 0.444 289 V N 3.376 123.645 119.914 0.592 0.000 2.439 289 V HA 0.493 4.614 4.120 0.001 0.000 0.277 289 V C -0.727 175.690 176.094 0.538 0.000 1.008 289 V CA -0.386 62.212 62.300 0.498 0.000 0.846 289 V CB 1.131 33.287 31.823 0.555 0.000 1.031 289 V HN 0.766 nan 8.190 nan 0.000 0.441 290 L N 4.166 125.620 121.223 0.384 0.000 2.333 290 L HA 0.703 5.043 4.340 0.001 0.000 0.269 290 L C -1.333 175.555 176.870 0.031 0.000 1.010 290 L CA -0.873 54.107 54.840 0.234 0.000 0.818 290 L CB 2.448 44.606 42.059 0.166 0.000 1.306 290 L HN 0.456 nan 8.230 nan 0.000 0.430 291 Y N 2.325 122.788 120.300 0.272 0.000 2.326 291 Y HA 0.488 5.039 4.550 0.001 0.000 0.329 291 Y C -0.518 175.514 175.900 0.221 0.000 0.973 291 Y CA -0.695 57.572 58.100 0.278 0.000 1.162 291 Y CB 1.766 40.338 38.460 0.186 0.000 1.147 291 Y HN 0.273 nan 8.280 nan 0.000 0.456 292 L N 4.333 125.771 121.223 0.358 0.000 2.282 292 L HA 0.582 4.922 4.340 0.001 0.000 0.288 292 L C -0.682 176.360 176.870 0.286 0.000 1.033 292 L CA -0.361 54.667 54.840 0.313 0.000 0.807 292 L CB 0.816 43.050 42.059 0.291 0.000 1.209 292 L HN 0.478 nan 8.230 nan 0.000 0.423 293 E N 6.305 126.649 120.200 0.240 0.000 2.171 293 E HA 0.505 4.856 4.350 0.001 0.000 0.271 293 E C -1.116 175.567 176.600 0.138 0.000 0.916 293 E CA -0.254 56.255 56.400 0.181 0.000 0.774 293 E CB 2.638 32.425 29.700 0.145 0.000 1.128 293 E HN 0.704 nan 8.360 nan 0.000 0.403 294 I N 1.040 121.688 120.570 0.130 0.000 2.913 294 I HA 0.179 4.350 4.170 0.001 0.000 0.302 294 I C -1.098 175.074 176.117 0.092 0.000 1.246 294 I CA -0.874 60.486 61.300 0.101 0.000 1.010 294 I CB 2.399 40.496 38.000 0.161 0.000 1.259 294 I HN 0.264 nan 8.210 nan 0.000 0.434 295 D N 7.939 128.382 120.400 0.072 0.000 2.472 295 D HA 0.059 4.699 4.640 0.001 0.000 0.248 295 D C -1.530 174.837 176.300 0.113 0.000 1.174 295 D CA -1.584 52.466 54.000 0.084 0.000 0.883 295 D CB 1.177 42.011 40.800 0.056 0.000 1.149 295 D HN 0.280 nan 8.370 nan 0.000 0.488 296 P HA -0.213 nan 4.420 nan 0.000 0.217 296 P C 0.626 177.934 177.300 0.015 0.000 1.148 296 P CA 1.356 64.486 63.100 0.050 0.000 0.834 296 P CB 0.037 31.750 31.700 0.021 0.000 0.783 297 H N -0.670 118.387 119.070 -0.022 0.000 2.521 297 H HA 0.006 4.563 4.556 0.001 0.000 0.286 297 H C 1.910 177.226 175.328 -0.019 0.000 1.034 297 H CA 0.973 57.003 56.048 -0.029 0.000 1.278 297 H CB -0.332 29.408 29.762 -0.036 0.000 1.386 297 H HN 0.161 nan 8.280 nan 0.000 0.567 298 Q N 0.183 120.052 119.800 0.115 0.000 2.360 298 Q HA 0.174 4.514 4.340 0.001 0.000 0.202 298 Q C -0.203 175.867 176.000 0.116 0.000 0.915 298 Q CA 0.059 55.928 55.803 0.111 0.000 0.943 298 Q CB 1.027 29.834 28.738 0.116 0.000 1.064 298 Q HN 0.225 nan 8.270 nan 0.000 0.511 299 V N 0.774 120.698 119.914 0.016 0.000 2.733 299 V HA 0.316 4.437 4.120 0.001 0.000 0.306 299 V C -1.778 174.232 176.094 -0.140 0.000 1.084 299 V CA -0.922 61.302 62.300 -0.126 0.000 0.905 299 V CB 2.404 34.081 31.823 -0.245 0.000 1.010 299 V HN -0.080 nan 8.190 nan 0.000 0.424 300 D N 4.449 124.756 120.400 -0.156 0.000 2.313 300 D HA 0.347 4.988 4.640 0.001 0.000 0.239 300 D C 0.440 176.660 176.300 -0.134 0.000 1.142 300 D CA 0.056 53.980 54.000 -0.126 0.000 0.847 300 D CB 1.951 42.704 40.800 -0.079 0.000 1.082 300 D HN 0.351 nan 8.370 nan 0.000 0.480 301 V N 4.115 123.948 119.914 -0.135 0.000 3.621 301 V HA 0.094 4.215 4.120 0.001 0.000 0.285 301 V C 1.225 177.335 176.094 0.026 0.000 1.346 301 V CA -0.068 62.193 62.300 -0.064 0.000 1.104 301 V CB -0.672 31.111 31.823 -0.067 0.000 0.913 301 V HN 0.618 nan 8.190 nan 0.000 0.432 302 N N 0.796 119.468 118.700 -0.046 0.000 3.322 302 N HA 0.195 4.936 4.740 0.001 0.000 0.290 302 N C 0.359 175.906 175.510 0.062 0.000 1.297 302 N CA -0.082 53.001 53.050 0.054 0.000 1.167 302 N CB 0.795 39.247 38.487 -0.059 0.000 1.434 302 N HN 0.180 nan 8.380 nan 0.000 0.526 303 V N 0.174 120.144 119.914 0.094 0.000 3.350 303 V HA 0.145 4.266 4.120 0.001 0.000 0.246 303 V C -0.195 175.965 176.094 0.109 0.000 1.363 303 V CA 0.138 62.484 62.300 0.076 0.000 1.162 303 V CB 0.160 32.020 31.823 0.062 0.000 0.947 303 V HN 0.502 nan 8.190 nan 0.000 0.454 304 H N 1.403 120.493 119.070 0.033 0.000 2.679 304 H HA 0.413 4.970 4.556 0.001 0.000 0.360 304 H C -1.993 173.310 175.328 -0.041 0.000 1.105 304 H CA -1.555 54.486 56.048 -0.010 0.000 1.196 304 H CB 2.898 32.651 29.762 -0.015 0.000 1.636 304 H HN -0.163 nan 8.280 nan 0.000 0.531 305 P HA -0.167 nan 4.420 nan 0.000 0.217 305 P C 0.493 177.662 177.300 -0.217 0.000 1.148 305 P CA 1.645 64.553 63.100 -0.320 0.000 0.828 305 P CB 0.248 31.724 31.700 -0.373 0.000 0.783 306 A N -0.939 121.815 122.820 -0.110 0.000 2.387 306 A HA 0.235 4.556 4.320 0.001 0.000 0.234 306 A C 0.655 178.219 177.584 -0.034 0.000 1.253 306 A CA -0.034 51.916 52.037 -0.146 0.000 0.894 306 A CB -0.499 18.177 19.000 -0.541 0.000 0.963 306 A HN -0.011 nan 8.150 nan 0.000 0.508 307 K N -0.653 119.821 120.400 0.122 0.000 3.129 307 K HA -0.233 4.088 4.320 0.001 0.000 0.273 307 K C 0.222 176.930 176.600 0.181 0.000 1.123 307 K CA 1.358 57.746 56.287 0.168 0.000 0.800 307 K CB -2.874 29.718 32.500 0.154 0.000 1.238 307 K HN 0.841 nan 8.250 nan 0.000 0.492 308 H N -0.368 118.686 119.070 -0.027 0.000 2.555 308 H HA 0.076 4.633 4.556 0.001 0.000 0.269 308 H C 0.124 175.369 175.328 -0.139 0.000 0.988 308 H CA 0.338 56.263 56.048 -0.205 0.000 1.178 308 H CB 0.360 29.797 29.762 -0.542 0.000 1.373 308 H HN 0.378 nan 8.280 nan 0.000 0.588 309 E N 0.239 120.481 120.200 0.070 0.000 2.408 309 E HA 0.421 4.771 4.350 0.001 0.000 0.275 309 E C -1.191 175.429 176.600 0.034 0.000 0.935 309 E CA -0.864 55.565 56.400 0.048 0.000 0.775 309 E CB 3.274 33.007 29.700 0.054 0.000 1.277 309 E HN 0.013 nan 8.360 nan 0.000 0.455 310 V N -1.649 118.253 119.914 -0.021 0.000 3.181 310 V HA 0.747 4.868 4.120 0.001 0.000 0.308 310 V C -1.231 174.767 176.094 -0.159 0.000 1.214 310 V CA -1.063 61.159 62.300 -0.130 0.000 1.053 310 V CB 2.201 33.859 31.823 -0.275 0.000 1.069 310 V HN 0.644 nan 8.190 nan 0.000 0.441 311 R N 0.883 121.236 120.500 -0.245 0.000 2.515 311 R HA 0.623 4.964 4.340 0.001 0.000 0.291 311 R C -1.883 174.294 176.300 -0.206 0.000 1.046 311 R CA -0.282 55.739 56.100 -0.132 0.000 0.914 311 R CB 2.084 32.359 30.300 -0.042 0.000 1.191 311 R HN 0.687 nan 8.270 nan 0.000 0.435 312 F N 2.366 122.347 119.950 0.052 0.000 2.396 312 F HA 0.174 4.702 4.527 0.002 0.000 0.343 312 F C 2.022 177.869 175.800 0.078 0.000 1.104 312 F CA -0.377 57.667 58.000 0.073 0.000 1.161 312 F CB 0.682 39.728 39.000 0.077 0.000 1.146 312 F HN 0.575 nan 8.300 nan 0.000 0.522 313 H N 2.193 121.367 119.070 0.174 0.000 2.299 313 H HA -0.030 4.527 4.556 0.001 0.000 0.302 313 H C 0.170 175.563 175.328 0.108 0.000 1.078 313 H CA 1.584 57.696 56.048 0.107 0.000 1.323 313 H CB 0.424 30.230 29.762 0.074 0.000 1.381 313 H HN 0.602 nan 8.280 nan 0.000 0.498 314 Q N 1.250 121.264 119.800 0.356 0.000 2.963 314 Q HA 0.108 4.449 4.340 0.001 0.000 0.262 314 Q C 1.185 177.273 176.000 0.146 0.000 1.318 314 Q CA -0.307 55.634 55.803 0.230 0.000 1.089 314 Q CB 1.039 29.883 28.738 0.177 0.000 1.424 314 Q HN 0.210 nan 8.270 nan 0.000 0.560 315 S N 2.159 117.935 115.700 0.127 0.000 2.359 315 S HA -0.230 4.241 4.470 0.001 0.000 0.222 315 S C 1.739 176.371 174.600 0.053 0.000 1.038 315 S CA 1.515 59.775 58.200 0.100 0.000 1.051 315 S CB 0.177 63.427 63.200 0.084 0.000 0.944 315 S HN 0.585 nan 8.310 nan 0.000 0.433 316 R N -0.038 120.479 120.500 0.029 0.000 2.103 316 R HA -0.127 4.214 4.340 0.001 0.000 0.242 316 R C 2.333 178.667 176.300 0.055 0.000 1.142 316 R CA 1.633 57.738 56.100 0.009 0.000 0.960 316 R CB -0.652 29.638 30.300 -0.016 0.000 0.858 316 R HN 0.396 nan 8.270 nan 0.000 0.439 317 L N 0.530 121.784 121.223 0.052 0.000 1.976 317 L HA -0.162 4.179 4.340 0.001 0.000 0.209 317 L C 2.182 179.093 176.870 0.069 0.000 1.071 317 L CA 1.618 56.489 54.840 0.050 0.000 0.746 317 L CB -0.557 41.514 42.059 0.022 0.000 0.890 317 L HN -0.096 nan 8.230 nan 0.000 0.432 318 V N 0.018 119.937 119.914 0.009 0.000 2.324 318 V HA -0.372 3.749 4.120 0.001 0.000 0.250 318 V C 2.683 178.788 176.094 0.018 0.000 1.060 318 V CA 2.119 64.382 62.300 -0.061 0.000 1.042 318 V CB -1.152 30.445 31.823 -0.376 0.000 0.650 318 V HN 0.689 nan 8.190 nan 0.000 0.450 319 H N 0.021 119.048 119.070 -0.072 0.000 2.353 319 H HA -0.198 4.358 4.556 0.001 0.000 0.300 319 H C 2.254 177.607 175.328 0.043 0.000 1.090 319 H CA 2.086 58.116 56.048 -0.029 0.000 1.327 319 H CB -0.230 29.519 29.762 -0.022 0.000 1.383 319 H HN 0.535 nan 8.280 nan 0.000 0.508 320 D N -0.509 120.063 120.400 0.288 0.000 2.183 320 D HA -0.151 4.490 4.640 0.001 0.000 0.203 320 D C 2.101 178.530 176.300 0.216 0.000 0.969 320 D CA 0.343 54.502 54.000 0.266 0.000 0.842 320 D CB -0.278 40.641 40.800 0.199 0.000 0.957 320 D HN 0.296 nan 8.370 nan 0.000 0.484 321 F N 1.770 121.751 119.950 0.052 0.000 2.075 321 F HA -0.134 4.394 4.527 0.001 0.000 0.297 321 F C 2.222 178.002 175.800 -0.035 0.000 1.113 321 F CA 1.325 59.377 58.000 0.086 0.000 1.218 321 F CB -0.431 38.611 39.000 0.071 0.000 0.984 321 F HN -0.103 nan 8.300 nan 0.000 0.472 322 I N -1.054 119.468 120.570 -0.079 0.000 2.252 322 I HA -0.303 3.868 4.170 0.001 0.000 0.245 322 I C 2.279 178.172 176.117 -0.372 0.000 1.102 322 I CA 1.473 62.606 61.300 -0.279 0.000 1.385 322 I CB -0.795 37.089 38.000 -0.193 0.000 1.064 322 I HN 0.235 nan 8.210 nan 0.000 0.414 323 Y N 2.149 122.214 120.300 -0.392 0.000 2.070 323 Y HA -0.329 4.222 4.550 0.001 0.000 0.280 323 Y C 2.755 178.408 175.900 -0.412 0.000 1.148 323 Y CA 1.746 59.632 58.100 -0.357 0.000 1.125 323 Y CB -0.412 37.920 38.460 -0.213 0.000 0.975 323 Y HN 0.132 nan 8.280 nan 0.000 0.492 324 Q N 0.057 119.578 119.800 -0.465 0.000 2.061 324 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 324 Q C 2.583 177.782 176.000 -1.336 0.000 0.984 324 Q CA 1.499 56.867 55.803 -0.725 0.000 0.846 324 Q CB -1.349 27.189 28.738 -0.333 0.000 0.902 324 Q HN 0.673 nan 8.270 nan 0.000 0.421 325 G N 0.519 108.331 108.800 -1.646 0.000 2.491 325 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 325 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 325 G C 1.649 175.984 174.900 -0.943 0.000 1.180 325 G CA 1.340 45.350 45.100 -1.818 0.000 0.774 325 G HN 0.288 nan 8.290 nan 0.000 0.562 326 V N 0.634 120.135 119.914 -0.687 0.000 2.307 326 V HA -0.090 4.031 4.120 0.001 0.000 0.245 326 V C 2.665 178.477 176.094 -0.471 0.000 1.045 326 V CA 1.509 63.529 62.300 -0.466 0.000 1.024 326 V CB -0.540 31.053 31.823 -0.383 0.000 0.651 326 V HN 0.327 nan 8.190 nan 0.000 0.449 327 L N 0.334 121.185 121.223 -0.620 0.000 2.081 327 L HA -0.174 4.167 4.340 0.001 0.000 0.212 327 L C 2.628 179.241 176.870 -0.427 0.000 1.080 327 L CA 2.347 56.851 54.840 -0.560 0.000 0.754 327 L CB -0.821 40.754 42.059 -0.807 0.000 0.893 327 L HN 0.358 nan 8.230 nan 0.000 0.433 328 S N -1.498 113.884 115.700 -0.530 0.000 2.359 328 S HA -0.159 4.312 4.470 0.001 0.000 0.224 328 S C 1.910 176.389 174.600 -0.203 0.000 1.035 328 S CA 1.655 59.631 58.200 -0.373 0.000 1.018 328 S CB -0.362 62.499 63.200 -0.566 0.000 0.876 328 S HN 0.324 nan 8.310 nan 0.000 0.448 329 V N 2.049 121.836 119.914 -0.213 0.000 2.548 329 V HA 0.002 4.123 4.120 0.001 0.000 0.249 329 V C 2.118 178.153 176.094 -0.098 0.000 1.055 329 V CA 1.196 63.428 62.300 -0.114 0.000 1.065 329 V CB -0.688 31.075 31.823 -0.099 0.000 0.681 329 V HN 0.483 nan 8.190 nan 0.000 0.462 330 L N -0.433 120.708 121.223 -0.136 0.000 2.633 330 L HA -0.034 4.307 4.340 0.001 0.000 0.235 330 L C 0.916 177.736 176.870 -0.083 0.000 1.163 330 L CA 0.934 55.712 54.840 -0.104 0.000 0.859 330 L CB -0.460 41.520 42.059 -0.132 0.000 0.973 330 L HN 0.502 nan 8.230 nan 0.000 0.451 331 Q N 0.000 119.750 119.800 -0.083 0.000 2.315 331 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 331 Q CA 0.000 55.769 55.803 -0.058 0.000 1.022 331 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 331 Q HN 0.000 nan 8.270 nan 0.000 0.481