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 3k8o_1_Q DATA FIRST_RESID 2 DATA SEQUENCE ENGYTYEDYK NTAEWLLSHT KHRPQVAIIC GSGLGGLTDK LTQAQIFDYS DATA SEQUENCE EIPNFPRSTV PGHAGRLVFG FLNGRACVMM QGRFHMYEGY PLWKVTFPVR DATA SEQUENCE VFHLLGVDTL VVTNAAGGLN PKFEVGDIML IRDHINLPGF SGQNPLRGPN DATA SEQUENCE DERFGDRFPA MSDAYDRTMR QRALSTWKQM GEQRELQEGT YVMVAGPSFE DATA SEQUENCE TVAECRVLQK LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYES DATA SEQUENCE LEKANHEEVL AAGKQAAQKL EQFVSILMAS IPLP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.290 176.600 -0.516 0.000 1.382 2 E CA 0.000 56.273 56.400 -0.211 0.000 0.976 2 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 3 N N 1.371 119.683 118.700 -0.647 0.000 2.454 3 N HA 0.012 4.775 4.740 0.038 0.000 0.260 3 N C 1.021 175.826 175.510 -1.174 0.000 1.218 3 N CA 1.128 53.444 53.050 -1.223 0.000 0.904 3 N CB 1.260 39.439 38.487 -0.513 0.000 1.065 3 N HN 0.190 nan 8.380 nan 0.000 0.462 4 G N 2.529 110.133 108.800 -1.992 0.000 2.572 4 G HA2 -0.111 3.872 3.960 0.038 0.000 0.216 4 G HA3 -0.111 3.872 3.960 0.038 0.000 0.216 4 G C -0.100 174.376 174.900 -0.707 0.000 1.133 4 G CA 0.481 44.885 45.100 -1.161 0.000 0.791 4 G HN 0.553 nan 8.290 nan 0.000 0.538 5 Y N 1.621 121.631 120.300 -0.482 0.000 2.313 5 Y HA 0.431 5.004 4.550 0.037 0.000 0.332 5 Y C 1.111 176.931 175.900 -0.133 0.000 1.071 5 Y CA -1.482 56.440 58.100 -0.298 0.000 1.169 5 Y CB 0.962 39.174 38.460 -0.414 0.000 1.192 5 Y HN -0.012 nan 8.280 nan 0.000 0.487 6 T N -1.117 113.503 114.554 0.111 0.000 2.881 6 T HA 0.105 4.478 4.350 0.038 0.000 0.278 6 T C 0.876 175.786 174.700 0.350 0.000 0.982 6 T CA -0.490 61.723 62.100 0.190 0.000 0.989 6 T CB 0.623 69.563 68.868 0.121 0.000 1.058 6 T HN 0.656 nan 8.240 nan 0.000 0.529 7 Y N 1.129 121.609 120.300 0.299 0.000 2.207 7 Y HA -0.110 4.465 4.550 0.042 0.000 0.287 7 Y C 2.300 178.359 175.900 0.264 0.000 1.156 7 Y CA 1.985 60.301 58.100 0.359 0.000 1.182 7 Y CB -0.427 38.087 38.460 0.091 0.000 0.979 7 Y HN 0.762 nan 8.280 nan 0.000 0.521 8 E N 0.468 120.813 120.200 0.242 0.000 2.097 8 E HA -0.214 4.159 4.350 0.038 0.000 0.196 8 E C 1.802 178.427 176.600 0.042 0.000 1.000 8 E CA 1.690 58.160 56.400 0.118 0.000 0.804 8 E CB -0.425 29.345 29.700 0.117 0.000 0.740 8 E HN 0.526 nan 8.360 nan 0.000 0.454 9 D N -0.708 119.710 120.400 0.030 0.000 2.084 9 D HA -0.145 4.518 4.640 0.038 0.000 0.194 9 D C 1.870 178.117 176.300 -0.088 0.000 0.990 9 D CA 1.022 54.990 54.000 -0.053 0.000 0.826 9 D CB -0.469 40.281 40.800 -0.084 0.000 0.971 9 D HN 0.266 nan 8.370 nan 0.000 0.453 10 Y N 1.158 121.445 120.300 -0.021 0.000 2.193 10 Y HA -0.151 4.422 4.550 0.039 0.000 0.285 10 Y C 2.430 178.226 175.900 -0.173 0.000 1.166 10 Y CA 1.071 59.064 58.100 -0.178 0.000 1.181 10 Y CB -0.250 38.125 38.460 -0.143 0.000 0.976 10 Y HN -0.071 nan 8.280 nan 0.000 0.520 11 K N 0.096 120.462 120.400 -0.055 0.000 2.103 11 K HA -0.138 4.205 4.320 0.038 0.000 0.204 11 K C 1.631 178.239 176.600 0.013 0.000 1.052 11 K CA 1.074 57.306 56.287 -0.091 0.000 0.945 11 K CB -0.077 32.324 32.500 -0.165 0.000 0.722 11 K HN 0.348 nan 8.250 nan 0.000 0.443 12 N N 0.225 118.946 118.700 0.035 0.000 2.120 12 N HA -0.122 4.641 4.740 0.038 0.000 0.188 12 N C 1.701 177.290 175.510 0.131 0.000 1.024 12 N CA 1.497 54.594 53.050 0.080 0.000 0.852 12 N CB -0.597 37.923 38.487 0.056 0.000 1.003 12 N HN 0.148 nan 8.380 nan 0.000 0.424 13 T N 1.393 116.012 114.554 0.108 0.000 2.708 13 T HA -0.039 4.334 4.350 0.038 0.000 0.266 13 T C 2.058 176.882 174.700 0.207 0.000 1.037 13 T CA 1.374 63.570 62.100 0.160 0.000 1.146 13 T CB -0.353 68.644 68.868 0.215 0.000 0.865 13 T HN 0.343 nan 8.240 nan 0.000 0.435 14 A N 1.735 124.636 122.820 0.134 0.000 1.865 14 A HA -0.194 4.149 4.320 0.038 0.000 0.217 14 A C 2.186 179.855 177.584 0.142 0.000 1.191 14 A CA 1.911 54.026 52.037 0.131 0.000 0.623 14 A CB -0.706 18.331 19.000 0.062 0.000 0.826 14 A HN 0.580 nan 8.150 nan 0.000 0.444 15 E N -2.013 118.261 120.200 0.124 0.000 2.153 15 E HA -0.229 4.144 4.350 0.038 0.000 0.194 15 E C 1.740 178.428 176.600 0.148 0.000 0.988 15 E CA 1.127 57.592 56.400 0.108 0.000 0.811 15 E CB -0.206 29.549 29.700 0.092 0.000 0.746 15 E HN 0.840 nan 8.360 nan 0.000 0.466 16 W N 1.189 122.507 121.300 0.029 0.000 2.379 16 W HA -0.151 4.532 4.660 0.038 0.000 0.307 16 W C 1.788 178.312 176.519 0.008 0.000 1.200 16 W CA 1.237 58.605 57.345 0.037 0.000 1.297 16 W CB -0.218 29.210 29.460 -0.054 0.000 1.140 16 W HN -0.037 nan 8.180 nan 0.000 0.507 17 L N -0.147 121.240 121.223 0.273 0.000 2.012 17 L HA -0.286 4.077 4.340 0.038 0.000 0.210 17 L C 2.415 179.222 176.870 -0.105 0.000 1.073 17 L CA 0.968 55.816 54.840 0.013 0.000 0.748 17 L CB -1.223 40.949 42.059 0.188 0.000 0.891 17 L HN 0.032 nan 8.230 nan 0.000 0.431 18 L N -0.310 120.906 121.223 -0.012 0.000 2.079 18 L HA -0.205 4.158 4.340 0.038 0.000 0.210 18 L C 2.774 179.584 176.870 -0.099 0.000 1.081 18 L CA 2.153 56.968 54.840 -0.041 0.000 0.752 18 L CB -0.920 41.144 42.059 0.008 0.000 0.896 18 L HN 0.417 nan 8.230 nan 0.000 0.433 19 S N -3.130 112.491 115.700 -0.130 0.000 2.478 19 S HA -0.083 4.410 4.470 0.038 0.000 0.222 19 S C 1.776 176.157 174.600 -0.365 0.000 1.008 19 S CA 0.351 58.416 58.200 -0.226 0.000 0.928 19 S CB -0.539 62.514 63.200 -0.244 0.000 0.781 19 S HN 0.488 nan 8.310 nan 0.000 0.518 20 H N 0.833 119.640 119.070 -0.440 0.000 2.544 20 H HA 0.361 4.940 4.556 0.038 0.000 0.269 20 H C 0.682 175.947 175.328 -0.105 0.000 0.970 20 H CA 1.027 56.834 56.048 -0.402 0.000 1.219 20 H CB 0.229 29.482 29.762 -0.848 0.000 1.421 20 H HN 0.339 nan 8.280 nan 0.000 0.555 21 T N -1.074 113.433 114.554 -0.079 0.000 2.912 21 T HA 0.259 4.632 4.350 0.038 0.000 0.288 21 T C 0.920 175.543 174.700 -0.128 0.000 1.030 21 T CA -0.715 61.332 62.100 -0.089 0.000 1.020 21 T CB 1.765 70.424 68.868 -0.349 0.000 1.056 21 T HN 0.044 nan 8.240 nan 0.000 0.480 22 K N 1.020 121.344 120.400 -0.126 0.000 2.314 22 K HA 0.140 4.483 4.320 0.038 0.000 0.198 22 K C 0.670 177.165 176.600 -0.175 0.000 1.045 22 K CA 0.413 56.604 56.287 -0.161 0.000 0.988 22 K CB 0.009 32.395 32.500 -0.190 0.000 0.783 22 K HN 0.606 nan 8.250 nan 0.000 0.484 23 H N 1.198 120.198 119.070 -0.117 0.000 2.897 23 H HA 0.059 4.637 4.556 0.038 0.000 0.347 23 H C -0.183 175.128 175.328 -0.028 0.000 1.068 23 H CA 0.580 56.578 56.048 -0.083 0.000 1.426 23 H CB 0.642 30.367 29.762 -0.061 0.000 1.410 23 H HN -0.073 nan 8.280 nan 0.000 0.597 24 R N 3.487 124.065 120.500 0.129 0.000 2.415 24 R HA 0.247 4.610 4.340 0.038 0.000 0.292 24 R C -2.574 173.799 176.300 0.122 0.000 1.295 24 R CA -1.888 54.284 56.100 0.121 0.000 1.137 24 R CB 1.096 31.444 30.300 0.080 0.000 1.135 24 R HN 0.513 nan 8.270 nan 0.000 0.560 25 P HA 0.154 nan 4.420 nan 0.000 0.275 25 P C 0.136 177.460 177.300 0.041 0.000 1.227 25 P CA -0.298 62.837 63.100 0.058 0.000 0.781 25 P CB 1.492 33.196 31.700 0.007 0.000 0.906 26 Q N 1.333 121.148 119.800 0.025 0.000 2.297 26 Q HA 0.092 4.456 4.340 0.038 0.000 0.203 26 Q C -0.150 175.855 176.000 0.007 0.000 0.931 26 Q CA 0.859 56.681 55.803 0.031 0.000 0.885 26 Q CB 0.485 29.247 28.738 0.041 0.000 0.991 26 Q HN 0.300 nan 8.270 nan 0.000 0.498 27 V N 0.808 120.702 119.914 -0.033 0.000 2.680 27 V HA 0.668 4.811 4.120 0.038 0.000 0.309 27 V C -0.748 175.259 176.094 -0.144 0.000 1.052 27 V CA -0.760 61.508 62.300 -0.053 0.000 0.908 27 V CB 1.566 33.365 31.823 -0.040 0.000 1.001 27 V HN 0.204 nan 8.190 nan 0.000 0.431 28 A N 5.242 127.971 122.820 -0.151 0.000 2.342 28 A HA 0.925 5.268 4.320 0.038 0.000 0.323 28 A C -0.879 176.622 177.584 -0.138 0.000 1.125 28 A CA -0.526 51.331 52.037 -0.300 0.000 0.785 28 A CB 0.846 19.570 19.000 -0.459 0.000 1.221 28 A HN 0.765 nan 8.150 nan 0.000 0.463 29 I N 2.840 123.319 120.570 -0.153 0.000 2.418 29 I HA 0.342 4.535 4.170 0.038 0.000 0.287 29 I C -0.819 175.280 176.117 -0.030 0.000 1.008 29 I CA -0.264 61.007 61.300 -0.049 0.000 1.104 29 I CB 1.764 39.750 38.000 -0.024 0.000 1.264 29 I HN 0.500 nan 8.210 nan 0.000 0.438 30 I N 5.585 126.159 120.570 0.007 0.000 2.304 30 I HA 0.243 4.436 4.170 0.038 0.000 0.291 30 I C -0.294 175.809 176.117 -0.024 0.000 1.018 30 I CA -0.297 61.016 61.300 0.021 0.000 1.260 30 I CB 0.938 38.962 38.000 0.040 0.000 1.390 30 I HN 0.575 nan 8.210 nan 0.000 0.475 31 C N 5.763 125.056 119.300 -0.012 0.000 2.415 31 C HA 0.545 5.028 4.460 0.038 0.000 0.369 31 C C 1.252 176.221 174.990 -0.035 0.000 1.279 31 C CA -0.554 58.442 59.018 -0.036 0.000 1.886 31 C CB -0.213 27.505 27.740 -0.035 0.000 2.468 31 C HN 0.933 nan 8.230 nan 0.000 0.553 32 G N 2.160 110.935 108.800 -0.042 0.000 2.510 32 G HA2 0.407 4.390 3.960 0.038 0.000 0.280 32 G HA3 0.407 4.390 3.960 0.038 0.000 0.280 32 G C -0.243 174.582 174.900 -0.124 0.000 1.386 32 G CA -0.345 44.782 45.100 0.046 0.000 1.047 32 G HN 0.759 nan 8.290 nan 0.000 0.527 33 S N -0.394 115.337 115.700 0.052 0.000 2.555 33 S HA 0.368 4.861 4.470 0.038 0.000 0.293 33 S C 1.348 175.907 174.600 -0.069 0.000 1.248 33 S CA 0.786 58.971 58.200 -0.024 0.000 1.096 33 S CB 0.351 63.802 63.200 0.418 0.000 0.881 33 S HN 1.926 nan 8.310 nan 0.000 0.498 34 G N 2.740 111.452 108.800 -0.146 0.000 2.203 34 G HA2 -0.237 3.746 3.960 0.038 0.000 0.263 34 G HA3 -0.237 3.746 3.960 0.038 0.000 0.263 34 G C 0.336 175.208 174.900 -0.047 0.000 1.012 34 G CA 0.277 45.332 45.100 -0.075 0.000 0.749 34 G HN 0.694 nan 8.290 nan 0.000 0.512 35 L N -0.125 121.058 121.223 -0.067 0.000 2.693 35 L HA 0.271 4.634 4.340 0.038 0.000 0.235 35 L C 2.636 179.492 176.870 -0.023 0.000 1.127 35 L CA 0.494 55.325 54.840 -0.014 0.000 0.914 35 L CB -0.169 41.891 42.059 0.001 0.000 1.193 35 L HN 0.252 nan 8.230 nan 0.000 0.502 36 G N 1.030 109.793 108.800 -0.062 0.000 2.475 36 G HA2 -0.263 3.720 3.960 0.038 0.000 0.220 36 G HA3 -0.263 3.720 3.960 0.038 0.000 0.220 36 G C 1.568 176.455 174.900 -0.021 0.000 1.125 36 G CA 0.874 45.943 45.100 -0.051 0.000 0.755 36 G HN 0.480 nan 8.290 nan 0.000 0.565 37 G N 0.923 109.718 108.800 -0.008 0.000 2.532 37 G HA2 -0.218 3.765 3.960 0.038 0.000 0.222 37 G HA3 -0.218 3.765 3.960 0.038 0.000 0.222 37 G C 1.681 176.592 174.900 0.017 0.000 1.102 37 G CA 0.692 45.796 45.100 0.006 0.000 0.742 37 G HN 0.471 nan 8.290 nan 0.000 0.577 38 L N 1.201 122.441 121.223 0.029 0.000 2.263 38 L HA -0.148 4.215 4.340 0.038 0.000 0.216 38 L C 3.261 180.139 176.870 0.014 0.000 1.111 38 L CA 1.701 56.565 54.840 0.040 0.000 0.773 38 L CB -0.774 41.323 42.059 0.063 0.000 0.906 38 L HN 0.483 nan 8.230 nan 0.000 0.439 39 T N -4.707 109.844 114.554 -0.005 0.000 2.995 39 T HA -0.136 4.237 4.350 0.038 0.000 0.269 39 T C 1.353 176.046 174.700 -0.013 0.000 1.091 39 T CA 0.962 63.049 62.100 -0.021 0.000 1.128 39 T CB -0.271 68.577 68.868 -0.034 0.000 0.891 39 T HN 0.235 nan 8.240 nan 0.000 0.492 40 D N 1.376 121.774 120.400 -0.002 0.000 2.218 40 D HA -0.033 4.630 4.640 0.038 0.000 0.204 40 D C 1.887 178.191 176.300 0.007 0.000 0.976 40 D CA 0.826 54.826 54.000 0.001 0.000 0.853 40 D CB -0.120 40.683 40.800 0.004 0.000 0.939 40 D HN 0.362 nan 8.370 nan 0.000 0.481 41 K N 0.180 120.586 120.400 0.011 0.000 2.404 41 K HA 0.144 4.487 4.320 0.038 0.000 0.194 41 K C 0.534 177.149 176.600 0.026 0.000 1.023 41 K CA -0.161 56.136 56.287 0.017 0.000 1.094 41 K CB 0.274 32.785 32.500 0.018 0.000 0.841 41 K HN 0.208 nan 8.250 nan 0.000 0.523 42 L N 1.774 123.008 121.223 0.018 0.000 2.439 42 L HA 0.048 4.411 4.340 0.038 0.000 0.269 42 L C 0.808 177.714 176.870 0.061 0.000 1.179 42 L CA 0.055 54.912 54.840 0.028 0.000 0.828 42 L CB 0.714 42.760 42.059 -0.021 0.000 1.106 42 L HN 0.073 nan 8.230 nan 0.000 0.467 43 T N -0.938 113.692 114.554 0.128 0.000 2.918 43 T HA 0.365 4.738 4.350 0.038 0.000 0.286 43 T C -0.165 174.680 174.700 0.242 0.000 1.026 43 T CA -0.813 61.386 62.100 0.165 0.000 1.031 43 T CB 1.565 70.538 68.868 0.175 0.000 1.046 43 T HN 0.596 nan 8.240 nan 0.000 0.479 44 Q N -0.247 119.674 119.800 0.201 0.000 2.439 44 Q HA -0.156 4.207 4.340 0.038 0.000 0.325 44 Q C 0.290 176.417 176.000 0.212 0.000 1.372 44 Q CA 0.457 56.396 55.803 0.227 0.000 0.909 44 Q CB -2.034 26.901 28.738 0.329 0.000 1.167 44 Q HN 1.066 nan 8.270 nan 0.000 0.418 45 A N 0.905 123.779 122.820 0.089 0.000 2.386 45 A HA 0.410 4.753 4.320 0.038 0.000 0.248 45 A C 0.173 177.755 177.584 -0.004 0.000 1.082 45 A CA 0.159 52.196 52.037 -0.001 0.000 0.789 45 A CB 0.797 19.783 19.000 -0.023 0.000 1.025 45 A HN 0.400 nan 8.150 nan 0.000 0.490 46 Q N 1.071 120.829 119.800 -0.071 0.000 2.275 46 Q HA 0.566 4.929 4.340 0.038 0.000 0.266 46 Q C -1.696 174.170 176.000 -0.222 0.000 1.002 46 Q CA -0.279 55.438 55.803 -0.145 0.000 0.761 46 Q CB 1.212 29.890 28.738 -0.100 0.000 1.255 46 Q HN 0.719 nan 8.270 nan 0.000 0.446 47 I N 3.972 124.366 120.570 -0.293 0.000 2.353 47 I HA 0.382 4.575 4.170 0.038 0.000 0.293 47 I C -0.922 174.947 176.117 -0.413 0.000 0.992 47 I CA -0.528 60.635 61.300 -0.228 0.000 1.268 47 I CB 0.736 38.663 38.000 -0.121 0.000 1.387 47 I HN 0.503 nan 8.210 nan 0.000 0.478 48 F N 3.502 123.533 119.950 0.136 0.000 2.493 48 F HA 0.337 4.888 4.527 0.039 0.000 0.329 48 F C 0.224 176.065 175.800 0.069 0.000 1.126 48 F CA -1.046 57.038 58.000 0.141 0.000 0.937 48 F CB 0.999 40.135 39.000 0.226 0.000 1.146 48 F HN 0.362 nan 8.300 nan 0.000 0.442 49 D N 2.227 122.755 120.400 0.213 0.000 2.414 49 D HA -0.046 4.617 4.640 0.038 0.000 0.242 49 D C 1.002 177.407 176.300 0.175 0.000 1.129 49 D CA 0.174 54.233 54.000 0.098 0.000 0.885 49 D CB 0.716 41.565 40.800 0.081 0.000 1.198 49 D HN 0.426 nan 8.370 nan 0.000 0.437 50 Y N 1.029 121.367 120.300 0.063 0.000 2.241 50 Y HA -0.222 4.351 4.550 0.040 0.000 0.286 50 Y C 2.578 178.489 175.900 0.018 0.000 1.166 50 Y CA 1.018 59.137 58.100 0.031 0.000 1.203 50 Y CB -1.120 37.502 38.460 0.270 0.000 0.977 50 Y HN 0.351 nan 8.280 nan 0.000 0.529 51 S N -0.614 115.204 115.700 0.196 0.000 2.507 51 S HA -0.137 4.356 4.470 0.038 0.000 0.235 51 S C 1.527 176.131 174.600 0.007 0.000 0.988 51 S CA 1.077 59.336 58.200 0.097 0.000 0.944 51 S CB -0.345 62.909 63.200 0.091 0.000 0.762 51 S HN 0.576 nan 8.310 nan 0.000 0.526 52 E N 0.720 120.914 120.200 -0.009 0.000 2.190 52 E HA 0.193 4.566 4.350 0.038 0.000 0.191 52 E C -0.019 176.282 176.600 -0.499 0.000 0.978 52 E CA 0.222 56.559 56.400 -0.104 0.000 0.839 52 E CB -0.023 29.744 29.700 0.111 0.000 0.787 52 E HN 0.604 nan 8.360 nan 0.000 0.473 53 I N 2.644 122.920 120.570 -0.490 0.000 2.379 53 I HA 0.030 4.223 4.170 0.038 0.000 0.290 53 I C -1.768 174.064 176.117 -0.476 0.000 1.063 53 I CA -1.703 59.148 61.300 -0.748 0.000 1.351 53 I CB 0.709 38.341 38.000 -0.614 0.000 1.410 53 I HN -0.195 nan 8.210 nan 0.000 0.505 54 P HA -0.206 nan 4.420 nan 0.000 0.219 54 P C 0.593 177.762 177.300 -0.217 0.000 1.151 54 P CA 1.567 64.427 63.100 -0.401 0.000 0.850 54 P CB 0.086 31.541 31.700 -0.408 0.000 0.784 55 N N -3.683 114.922 118.700 -0.158 0.000 2.143 55 N HA 0.109 4.872 4.740 0.038 0.000 0.222 55 N C -0.085 175.061 175.510 -0.607 0.000 1.264 55 N CA -0.137 52.673 53.050 -0.401 0.000 0.897 55 N CB 0.194 38.280 38.487 -0.670 0.000 1.092 55 N HN 0.094 nan 8.380 nan 0.000 0.516 56 F N 2.598 122.291 119.950 -0.430 0.000 2.518 56 F HA 0.250 4.800 4.527 0.039 0.000 0.359 56 F C -1.415 174.144 175.800 -0.401 0.000 1.118 56 F CA -1.263 56.513 58.000 -0.373 0.000 1.287 56 F CB 0.237 39.152 39.000 -0.141 0.000 1.132 56 F HN -0.042 nan 8.300 nan 0.000 0.587 57 P HA 0.324 nan 4.420 nan 0.000 0.281 57 P C -1.273 176.004 177.300 -0.039 0.000 1.281 57 P CA -0.883 61.821 63.100 -0.660 0.000 0.811 57 P CB 0.623 31.309 31.700 -1.690 0.000 1.154 58 R N -0.823 119.787 120.500 0.183 0.000 2.404 58 R HA 0.610 4.973 4.340 0.038 0.000 0.291 58 R C -0.736 176.024 176.300 0.767 0.000 1.025 58 R CA -0.487 55.917 56.100 0.508 0.000 0.991 58 R CB 0.297 30.794 30.300 0.329 0.000 1.053 58 R HN 0.168 nan 8.270 nan 0.000 0.479 59 S N 1.454 117.533 115.700 0.633 0.000 2.430 59 S HA 0.080 4.573 4.470 0.038 0.000 0.289 59 S C 0.955 175.722 174.600 0.277 0.000 1.143 59 S CA -0.579 57.871 58.200 0.418 0.000 1.067 59 S CB 1.460 64.813 63.200 0.256 0.000 0.964 59 S HN 0.777 nan 8.310 nan 0.000 0.485 60 T N -0.213 114.480 114.554 0.232 0.000 3.040 60 T HA 0.088 4.461 4.350 0.038 0.000 0.252 60 T C 0.887 175.651 174.700 0.106 0.000 1.064 60 T CA 0.150 62.334 62.100 0.140 0.000 1.110 60 T CB -0.270 68.646 68.868 0.080 0.000 0.921 60 T HN 0.467 nan 8.240 nan 0.000 0.480 61 V N 1.859 121.830 119.914 0.095 0.000 2.649 61 V HA 0.524 4.667 4.120 0.038 0.000 0.292 61 V C -2.916 173.295 176.094 0.195 0.000 1.055 61 V CA -2.428 59.910 62.300 0.062 0.000 1.023 61 V CB 0.722 32.505 31.823 -0.068 0.000 0.992 61 V HN 0.022 nan 8.190 nan 0.000 0.480 62 P HA 0.350 nan 4.420 nan 0.000 0.265 62 P C 0.777 178.327 177.300 0.416 0.000 1.193 62 P CA 1.561 64.824 63.100 0.271 0.000 0.765 62 P CB 0.789 32.642 31.700 0.256 0.000 0.823 63 G N 1.699 110.649 108.800 0.250 0.000 2.175 63 G HA2 -0.191 3.792 3.960 0.038 0.000 0.244 63 G HA3 -0.191 3.792 3.960 0.038 0.000 0.244 63 G C -0.248 174.605 174.900 -0.078 0.000 0.982 63 G CA -0.318 44.847 45.100 0.108 0.000 0.641 63 G HN 0.667 nan 8.290 nan 0.000 0.527 64 H N -0.557 118.577 119.070 0.106 0.000 2.887 64 H HA 0.661 5.240 4.556 0.038 0.000 0.300 64 H C 0.972 176.316 175.328 0.028 0.000 1.038 64 H CA 0.290 56.386 56.048 0.079 0.000 1.352 64 H CB 1.440 31.281 29.762 0.130 0.000 1.473 64 H HN 0.284 nan 8.280 nan 0.000 0.503 65 A N 2.776 125.615 122.820 0.032 0.000 2.066 65 A HA 0.263 4.606 4.320 0.038 0.000 0.218 65 A C 1.805 179.320 177.584 -0.115 0.000 1.157 65 A CA 0.779 52.798 52.037 -0.030 0.000 0.670 65 A CB -0.477 18.489 19.000 -0.058 0.000 0.804 65 A HN 1.048 nan 8.150 nan 0.000 0.453 66 G N -0.704 107.947 108.800 -0.247 0.000 2.291 66 G HA2 -0.200 3.783 3.960 0.038 0.000 0.271 66 G HA3 -0.200 3.783 3.960 0.038 0.000 0.271 66 G C -0.105 174.124 174.900 -1.117 0.000 1.099 66 G CA 0.236 44.961 45.100 -0.625 0.000 0.919 66 G HN 0.671 nan 8.290 nan 0.000 0.496 67 R N -1.356 118.509 120.500 -1.058 0.000 2.725 67 R HA 0.678 5.041 4.340 0.038 0.000 0.277 67 R C -1.109 175.121 176.300 -0.117 0.000 0.987 67 R CA -1.068 54.723 56.100 -0.515 0.000 0.901 67 R CB 1.871 32.050 30.300 -0.201 0.000 1.207 67 R HN 0.132 nan 8.270 nan 0.000 0.463 68 L N 2.537 123.870 121.223 0.182 0.000 2.287 68 L HA 0.460 4.823 4.340 0.038 0.000 0.287 68 L C -1.143 175.814 176.870 0.146 0.000 1.022 68 L CA -0.520 54.483 54.840 0.272 0.000 0.814 68 L CB 2.004 44.292 42.059 0.381 0.000 1.217 68 L HN 0.350 nan 8.230 nan 0.000 0.420 69 V N 4.630 124.519 119.914 -0.043 0.000 2.487 69 V HA 0.482 4.625 4.120 0.038 0.000 0.298 69 V C -0.433 175.500 176.094 -0.269 0.000 1.028 69 V CA -0.688 61.563 62.300 -0.081 0.000 0.860 69 V CB 1.348 33.120 31.823 -0.086 0.000 0.991 69 V HN 0.410 nan 8.190 nan 0.000 0.427 70 F N 2.295 122.118 119.950 -0.212 0.000 2.425 70 F HA 0.939 5.489 4.527 0.038 0.000 0.331 70 F C 0.915 176.300 175.800 -0.692 0.000 1.085 70 F CA 0.342 58.076 58.000 -0.443 0.000 1.028 70 F CB 2.131 40.843 39.000 -0.479 0.000 1.177 70 F HN 0.829 nan 8.300 nan 0.000 0.487 71 G N 0.923 109.353 108.800 -0.616 0.000 2.327 71 G HA2 0.340 4.323 3.960 0.038 0.000 0.291 71 G HA3 0.340 4.323 3.960 0.038 0.000 0.291 71 G C -2.250 172.382 174.900 -0.447 0.000 1.290 71 G CA -1.092 43.707 45.100 -0.502 0.000 0.857 71 G HN 0.256 nan 8.290 nan 0.000 0.520 72 F N 0.436 120.416 119.950 0.050 0.000 2.427 72 F HA 0.574 5.124 4.527 0.039 0.000 0.346 72 F C 1.051 176.857 175.800 0.009 0.000 1.120 72 F CA -0.732 57.295 58.000 0.044 0.000 1.033 72 F CB 1.875 40.913 39.000 0.065 0.000 1.126 72 F HN 0.378 nan 8.300 nan 0.000 0.462 73 L N 2.983 124.296 121.223 0.149 0.000 2.062 73 L HA 0.121 4.484 4.340 0.038 0.000 0.202 73 L C 0.361 177.276 176.870 0.075 0.000 1.079 73 L CA 1.490 56.375 54.840 0.074 0.000 0.755 73 L CB -0.395 41.678 42.059 0.024 0.000 0.913 73 L HN 0.731 nan 8.230 nan 0.000 0.445 74 N N -2.163 116.579 118.700 0.069 0.000 2.707 74 N HA 0.443 5.206 4.740 0.038 0.000 0.249 74 N C 0.528 176.069 175.510 0.050 0.000 1.299 74 N CA 0.128 53.206 53.050 0.046 0.000 0.769 74 N CB 0.971 39.462 38.487 0.006 0.000 1.236 74 N HN 0.288 nan 8.380 nan 0.000 0.524 75 G N 0.986 109.830 108.800 0.074 0.000 2.220 75 G HA2 -0.375 3.608 3.960 0.038 0.000 0.269 75 G HA3 -0.375 3.608 3.960 0.038 0.000 0.269 75 G C 0.291 175.307 174.900 0.193 0.000 0.977 75 G CA 0.334 45.457 45.100 0.037 0.000 0.634 75 G HN 0.605 nan 8.290 nan 0.000 0.539 76 R N 1.193 121.820 120.500 0.211 0.000 2.254 76 R HA 0.692 5.055 4.340 0.038 0.000 0.318 76 R C 0.496 176.935 176.300 0.233 0.000 1.031 76 R CA 0.210 56.423 56.100 0.188 0.000 0.905 76 R CB 0.652 30.994 30.300 0.071 0.000 1.050 76 R HN 0.693 nan 8.270 nan 0.000 0.456 77 A N 4.199 127.144 122.820 0.208 0.000 2.396 77 A HA 0.325 4.668 4.320 0.038 0.000 0.279 77 A C -0.428 177.101 177.584 -0.092 0.000 1.165 77 A CA -0.278 51.741 52.037 -0.030 0.000 0.824 77 A CB -0.138 18.887 19.000 0.043 0.000 1.100 77 A HN 0.772 nan 8.150 nan 0.000 0.516 78 C N 1.633 120.818 119.300 -0.191 0.000 2.614 78 C HA 0.723 5.206 4.460 0.038 0.000 0.320 78 C C 0.073 174.866 174.990 -0.328 0.000 1.200 78 C CA -0.572 58.325 59.018 -0.202 0.000 1.700 78 C CB 1.536 29.181 27.740 -0.158 0.000 2.275 78 C HN 0.773 nan 8.230 nan 0.000 0.492 79 V N 5.057 124.708 119.914 -0.439 0.000 2.487 79 V HA 0.643 4.786 4.120 0.038 0.000 0.298 79 V C -0.794 174.964 176.094 -0.560 0.000 1.028 79 V CA -0.311 61.550 62.300 -0.732 0.000 0.860 79 V CB 1.500 32.668 31.823 -1.091 0.000 0.991 79 V HN 0.903 nan 8.190 nan 0.000 0.427 80 M N 7.257 126.604 119.600 -0.423 0.000 2.311 80 M HA 0.526 5.029 4.480 0.038 0.000 0.325 80 M C -0.671 175.576 176.300 -0.088 0.000 1.061 80 M CA -0.426 54.743 55.300 -0.218 0.000 0.957 80 M CB 2.128 34.646 32.600 -0.137 0.000 1.646 80 M HN 0.464 nan 8.290 nan 0.000 0.434 81 M N 2.938 122.559 119.600 0.034 0.000 2.108 81 M HA 0.181 4.684 4.480 0.038 0.000 0.347 81 M C -0.128 176.252 176.300 0.133 0.000 1.326 81 M CA 0.101 55.534 55.300 0.221 0.000 1.126 81 M CB 0.601 33.369 32.600 0.280 0.000 1.606 81 M HN 0.585 nan 8.290 nan 0.000 0.462 82 Q N 3.370 123.231 119.800 0.103 0.000 2.456 82 Q HA 0.488 4.851 4.340 0.038 0.000 0.234 82 Q C -0.203 175.792 176.000 -0.007 0.000 1.061 82 Q CA -0.139 55.664 55.803 -0.001 0.000 0.896 82 Q CB 0.825 29.530 28.738 -0.055 0.000 1.233 82 Q HN 0.966 nan 8.270 nan 0.000 0.506 83 G N 2.807 111.639 108.800 0.054 0.000 2.619 83 G HA2 -0.135 3.848 3.960 0.038 0.000 0.686 83 G HA3 -0.135 3.848 3.960 0.038 0.000 0.686 83 G C -1.118 173.870 174.900 0.145 0.000 1.256 83 G CA -0.415 44.807 45.100 0.202 0.000 0.826 83 G HN 0.773 nan 8.290 nan 0.000 0.619 84 R N -1.356 119.153 120.500 0.017 0.000 2.829 84 R HA 0.853 5.217 4.340 0.038 0.000 0.267 84 R C -1.302 174.568 176.300 -0.718 0.000 1.051 84 R CA -1.229 54.589 56.100 -0.471 0.000 0.927 84 R CB 0.627 30.780 30.300 -0.246 0.000 1.292 84 R HN 0.694 nan 8.270 nan 0.000 0.445 85 F N -0.400 119.431 119.950 -0.199 0.000 2.492 85 F HA 0.562 5.112 4.527 0.038 0.000 0.327 85 F C -0.107 175.442 175.800 -0.419 0.000 1.079 85 F CA -0.724 57.174 58.000 -0.170 0.000 0.967 85 F CB 1.685 40.595 39.000 -0.149 0.000 1.169 85 F HN 0.444 nan 8.300 nan 0.000 0.472 86 H N 0.978 120.005 119.070 -0.071 0.000 2.747 86 H HA 0.346 4.926 4.556 0.039 0.000 0.371 86 H C 0.755 175.854 175.328 -0.382 0.000 1.161 86 H CA -0.941 54.867 56.048 -0.400 0.000 1.167 86 H CB 1.943 31.067 29.762 -1.063 0.000 1.732 86 H HN 0.760 nan 8.280 nan 0.000 0.544 87 M N 1.440 120.940 119.600 -0.167 0.000 2.213 87 M HA -0.141 4.362 4.480 0.038 0.000 0.263 87 M C 1.071 177.286 176.300 -0.142 0.000 1.062 87 M CA 1.655 56.887 55.300 -0.114 0.000 1.105 87 M CB -0.047 32.526 32.600 -0.045 0.000 1.385 87 M HN 0.850 nan 8.290 nan 0.000 0.417 88 Y N -0.781 119.505 120.300 -0.023 0.000 2.497 88 Y HA 0.008 4.582 4.550 0.039 0.000 0.292 88 Y C 1.326 177.138 175.900 -0.147 0.000 1.137 88 Y CA 0.766 58.809 58.100 -0.095 0.000 1.285 88 Y CB -1.059 37.325 38.460 -0.126 0.000 0.991 88 Y HN 0.315 nan 8.280 nan 0.000 0.556 89 E N 1.003 121.049 120.200 -0.258 0.000 2.516 89 E HA 0.110 4.484 4.350 0.038 0.000 0.199 89 E C 1.403 177.746 176.600 -0.428 0.000 1.069 89 E CA 0.474 56.698 56.400 -0.294 0.000 0.876 89 E CB -0.129 29.296 29.700 -0.459 0.000 0.843 89 E HN 0.729 nan 8.360 nan 0.000 0.530 90 G N 0.876 109.490 108.800 -0.310 0.000 2.142 90 G HA2 -0.261 3.722 3.960 0.038 0.000 0.225 90 G HA3 -0.261 3.722 3.960 0.038 0.000 0.225 90 G C -0.481 174.258 174.900 -0.269 0.000 1.015 90 G CA -0.390 44.561 45.100 -0.249 0.000 0.716 90 G HN 0.137 nan 8.290 nan 0.000 0.508 91 Y N 0.162 120.330 120.300 -0.219 0.000 2.299 91 Y HA 0.512 5.085 4.550 0.038 0.000 0.326 91 Y C -1.588 174.072 175.900 -0.400 0.000 1.164 91 Y CA -2.758 55.143 58.100 -0.332 0.000 1.234 91 Y CB 0.782 39.041 38.460 -0.336 0.000 1.219 91 Y HN -0.001 nan 8.280 nan 0.000 0.497 92 P HA 0.104 nan 4.420 nan 0.000 0.271 92 P C 0.741 177.693 177.300 -0.580 0.000 1.218 92 P CA -0.051 62.652 63.100 -0.661 0.000 0.780 92 P CB 0.765 31.579 31.700 -1.477 0.000 0.901 93 L N 1.657 122.691 121.223 -0.315 0.000 2.261 93 L HA -0.116 4.247 4.340 0.038 0.000 0.216 93 L C 1.822 178.648 176.870 -0.074 0.000 1.114 93 L CA 1.101 55.853 54.840 -0.147 0.000 0.777 93 L CB -0.551 41.482 42.059 -0.043 0.000 0.910 93 L HN 0.657 nan 8.230 nan 0.000 0.440 94 W N -0.681 120.593 121.300 -0.043 0.000 3.180 94 W HA 0.048 4.732 4.660 0.040 0.000 0.254 94 W C 1.464 177.995 176.519 0.020 0.000 1.318 94 W CA -0.162 57.180 57.345 -0.005 0.000 1.608 94 W CB -0.447 29.010 29.460 -0.006 0.000 1.124 94 W HN 0.095 nan 8.180 nan 0.000 0.694 95 K N 0.880 121.051 120.400 -0.383 0.000 2.214 95 K HA -0.010 4.334 4.320 0.038 0.000 0.201 95 K C 2.136 178.481 176.600 -0.426 0.000 1.049 95 K CA 0.629 56.659 56.287 -0.428 0.000 0.978 95 K CB -0.287 31.699 32.500 -0.857 0.000 0.842 95 K HN -0.090 nan 8.250 nan 0.000 0.474 96 V N 2.157 121.866 119.914 -0.342 0.000 2.317 96 V HA -0.288 3.855 4.120 0.038 0.000 0.251 96 V C 2.373 178.441 176.094 -0.043 0.000 1.065 96 V CA 2.616 64.828 62.300 -0.146 0.000 1.049 96 V CB -0.861 30.918 31.823 -0.074 0.000 0.651 96 V HN 0.569 nan 8.190 nan 0.000 0.450 97 T N -3.759 110.771 114.554 -0.040 0.000 3.040 97 T HA 0.037 4.410 4.350 0.038 0.000 0.250 97 T C 1.537 176.195 174.700 -0.070 0.000 1.058 97 T CA 0.362 62.438 62.100 -0.040 0.000 0.988 97 T CB -0.347 68.497 68.868 -0.039 0.000 0.993 97 T HN 0.346 nan 8.240 nan 0.000 0.519 98 F N 4.455 124.296 119.950 -0.181 0.000 2.063 98 F HA -0.132 4.418 4.527 0.038 0.000 0.297 98 F C -1.037 174.508 175.800 -0.426 0.000 1.099 98 F CA 1.860 59.721 58.000 -0.232 0.000 1.220 98 F CB -1.156 37.600 39.000 -0.407 0.000 0.972 98 F HN 0.166 nan 8.300 nan 0.000 0.487 99 P HA -0.112 nan 4.420 nan 0.000 0.222 99 P C 2.025 178.654 177.300 -1.118 0.000 1.147 99 P CA 1.588 64.064 63.100 -1.040 0.000 0.790 99 P CB -0.256 30.958 31.700 -0.810 0.000 0.780 100 V N 1.405 120.941 119.914 -0.630 0.000 2.287 100 V HA -0.248 3.895 4.120 0.038 0.000 0.248 100 V C 2.721 178.599 176.094 -0.360 0.000 1.053 100 V CA 1.879 63.953 62.300 -0.375 0.000 1.027 100 V CB -1.103 30.610 31.823 -0.184 0.000 0.646 100 V HN 0.129 nan 8.190 nan 0.000 0.447 101 R N 0.253 120.445 120.500 -0.512 0.000 2.115 101 R HA -0.092 4.271 4.340 0.038 0.000 0.230 101 R C 2.405 178.493 176.300 -0.354 0.000 1.111 101 R CA 1.496 57.242 56.100 -0.590 0.000 0.976 101 R CB -1.029 28.448 30.300 -1.371 0.000 0.870 101 R HN 0.580 nan 8.270 nan 0.000 0.445 102 V N 0.683 120.295 119.914 -0.503 0.000 2.295 102 V HA -0.229 3.914 4.120 0.038 0.000 0.246 102 V C 1.991 178.077 176.094 -0.014 0.000 1.049 102 V CA 1.686 63.809 62.300 -0.295 0.000 1.024 102 V CB -0.631 30.962 31.823 -0.383 0.000 0.648 102 V HN 0.021 nan 8.190 nan 0.000 0.447 103 F N 1.547 121.489 119.950 -0.013 0.000 2.120 103 F HA -0.094 4.456 4.527 0.039 0.000 0.300 103 F C 2.454 178.294 175.800 0.067 0.000 1.095 103 F CA 1.899 59.923 58.000 0.040 0.000 1.249 103 F CB -1.883 37.131 39.000 0.024 0.000 0.995 103 F HN 0.509 nan 8.300 nan 0.000 0.480 104 H N 0.506 119.657 119.070 0.134 0.000 2.290 104 H HA -0.140 4.440 4.556 0.039 0.000 0.298 104 H C 2.016 177.410 175.328 0.111 0.000 1.087 104 H CA 2.011 58.120 56.048 0.101 0.000 1.291 104 H CB -0.587 29.212 29.762 0.063 0.000 1.369 104 H HN 0.229 nan 8.280 nan 0.000 0.492 105 L N -0.265 120.919 121.223 -0.065 0.000 2.353 105 L HA -0.126 4.238 4.340 0.038 0.000 0.220 105 L C 1.959 178.814 176.870 -0.025 0.000 1.133 105 L CA 0.219 54.989 54.840 -0.117 0.000 0.798 105 L CB -0.347 41.688 42.059 -0.040 0.000 0.922 105 L HN 0.287 nan 8.230 nan 0.000 0.445 106 L N -0.142 121.126 121.223 0.075 0.000 2.291 106 L HA 0.014 4.377 4.340 0.038 0.000 0.214 106 L C 1.706 178.626 176.870 0.083 0.000 1.120 106 L CA 1.627 56.545 54.840 0.130 0.000 0.799 106 L CB -0.794 41.421 42.059 0.260 0.000 0.925 106 L HN 0.417 nan 8.230 nan 0.000 0.446 107 G N -1.985 106.838 108.800 0.039 0.000 2.184 107 G HA2 -0.203 3.780 3.960 0.038 0.000 0.206 107 G HA3 -0.203 3.780 3.960 0.038 0.000 0.206 107 G C 0.244 175.182 174.900 0.064 0.000 0.995 107 G CA -0.007 45.112 45.100 0.032 0.000 0.651 107 G HN 0.063 nan 8.290 nan 0.000 0.511 108 V N 2.189 122.160 119.914 0.096 0.000 2.585 108 V HA 0.380 4.523 4.120 0.038 0.000 0.296 108 V C 1.290 177.457 176.094 0.122 0.000 1.035 108 V CA 1.216 63.573 62.300 0.096 0.000 1.084 108 V CB 1.414 33.305 31.823 0.112 0.000 0.953 108 V HN 0.561 nan 8.190 nan 0.000 0.483 109 D N 1.363 121.820 120.400 0.094 0.000 2.479 109 D HA 0.070 4.733 4.640 0.038 0.000 0.216 109 D C 0.436 176.787 176.300 0.085 0.000 1.110 109 D CA 0.057 54.119 54.000 0.102 0.000 0.841 109 D CB 0.500 41.349 40.800 0.082 0.000 1.040 109 D HN 0.486 nan 8.370 nan 0.000 0.505 110 T N 0.921 115.517 114.554 0.070 0.000 2.848 110 T HA 0.523 4.896 4.350 0.038 0.000 0.285 110 T C -1.239 173.502 174.700 0.069 0.000 0.995 110 T CA -0.666 61.474 62.100 0.067 0.000 0.970 110 T CB 2.062 70.960 68.868 0.049 0.000 0.976 110 T HN 0.064 nan 8.240 nan 0.000 0.441 111 L N 4.497 125.775 121.223 0.092 0.000 2.333 111 L HA 0.816 5.179 4.340 0.038 0.000 0.280 111 L C -0.723 176.229 176.870 0.136 0.000 1.004 111 L CA -0.801 54.098 54.840 0.099 0.000 0.820 111 L CB 1.513 43.637 42.059 0.107 0.000 1.247 111 L HN 0.499 nan 8.230 nan 0.000 0.416 112 V N 6.976 126.966 119.914 0.127 0.000 2.357 112 V HA 0.696 4.839 4.120 0.038 0.000 0.284 112 V C -0.810 175.339 176.094 0.092 0.000 1.018 112 V CA -0.360 62.056 62.300 0.193 0.000 0.841 112 V CB 1.782 33.781 31.823 0.294 0.000 0.991 112 V HN 0.745 nan 8.190 nan 0.000 0.437 113 V N 4.216 124.161 119.914 0.052 0.000 2.439 113 V HA 0.927 5.070 4.120 0.038 0.000 0.282 113 V C 0.129 176.065 176.094 -0.264 0.000 1.039 113 V CA 0.432 62.692 62.300 -0.066 0.000 0.913 113 V CB 1.101 32.898 31.823 -0.044 0.000 0.983 113 V HN 1.171 nan 8.190 nan 0.000 0.460 114 T N 2.350 116.704 114.554 -0.333 0.000 2.887 114 T HA 0.691 5.064 4.350 0.038 0.000 0.288 114 T C -0.693 173.821 174.700 -0.310 0.000 1.021 114 T CA -0.661 61.093 62.100 -0.577 0.000 1.000 114 T CB 1.767 70.276 68.868 -0.600 0.000 1.034 114 T HN 1.187 nan 8.240 nan 0.000 0.467 115 N N 0.368 118.901 118.700 -0.278 0.000 2.591 115 N HA 0.536 5.299 4.740 0.038 0.000 0.263 115 N C -1.227 174.285 175.510 0.003 0.000 1.308 115 N CA -1.277 51.725 53.050 -0.080 0.000 0.837 115 N CB 2.010 40.449 38.487 -0.079 0.000 1.548 115 N HN 0.897 nan 8.380 nan 0.000 0.493 116 A N 0.206 123.087 122.820 0.102 0.000 2.331 116 A HA 0.762 5.105 4.320 0.038 0.000 0.283 116 A C -0.333 177.362 177.584 0.186 0.000 1.142 116 A CA -0.273 51.842 52.037 0.130 0.000 0.812 116 A CB 0.415 19.502 19.000 0.144 0.000 1.074 116 A HN 0.922 nan 8.150 nan 0.000 0.497 117 A N 1.454 124.380 122.820 0.178 0.000 2.515 117 A HA 0.743 5.086 4.320 0.038 0.000 0.298 117 A C 0.164 177.850 177.584 0.171 0.000 1.059 117 A CA -0.054 52.115 52.037 0.221 0.000 0.698 117 A CB 1.221 20.402 19.000 0.302 0.000 1.289 117 A HN 1.820 nan 8.150 nan 0.000 0.404 118 G N 0.578 109.475 108.800 0.162 0.000 2.364 118 G HA2 0.502 4.485 3.960 0.038 0.000 0.267 118 G HA3 0.502 4.485 3.960 0.038 0.000 0.267 118 G C 0.461 175.431 174.900 0.117 0.000 1.233 118 G CA 0.341 45.512 45.100 0.117 0.000 0.885 118 G HN 1.217 nan 8.290 nan 0.000 0.490 119 G N 0.984 109.860 108.800 0.127 0.000 2.378 119 G HA2 0.372 4.355 3.960 0.038 0.000 0.255 119 G HA3 0.372 4.355 3.960 0.038 0.000 0.255 119 G C 0.770 175.702 174.900 0.054 0.000 1.270 119 G CA -0.519 44.686 45.100 0.174 0.000 0.876 119 G HN 0.557 nan 8.290 nan 0.000 0.521 120 L N 1.979 123.200 121.223 -0.003 0.000 2.470 120 L HA 0.178 4.541 4.340 0.038 0.000 0.219 120 L C 1.378 178.143 176.870 -0.175 0.000 1.071 120 L CA -0.214 54.581 54.840 -0.075 0.000 0.850 120 L CB -0.085 41.935 42.059 -0.065 0.000 1.040 120 L HN 0.418 nan 8.230 nan 0.000 0.475 121 N N 1.206 119.692 118.700 -0.356 0.000 2.452 121 N HA 0.034 4.797 4.740 0.038 0.000 0.266 121 N C -1.805 173.461 175.510 -0.406 0.000 1.175 121 N CA -1.180 51.524 53.050 -0.576 0.000 0.945 121 N CB 1.638 39.314 38.487 -1.352 0.000 1.063 121 N HN -0.142 nan 8.380 nan 0.000 0.472 122 P HA -0.140 nan 4.420 nan 0.000 0.217 122 P C 0.651 177.896 177.300 -0.091 0.000 1.148 122 P CA 1.477 64.498 63.100 -0.133 0.000 0.828 122 P CB 0.343 31.981 31.700 -0.104 0.000 0.783 123 K N -2.116 118.205 120.400 -0.133 0.000 2.400 123 K HA 0.077 4.420 4.320 0.038 0.000 0.194 123 K C 0.490 177.205 176.600 0.192 0.000 1.033 123 K CA 0.246 56.536 56.287 0.004 0.000 1.021 123 K CB -0.118 32.384 32.500 0.004 0.000 0.808 123 K HN 0.162 nan 8.250 nan 0.000 0.505 124 F N 2.732 122.666 119.950 -0.028 0.000 2.471 124 F HA 0.130 4.680 4.527 0.038 0.000 0.353 124 F C 1.018 176.805 175.800 -0.022 0.000 1.113 124 F CA -0.770 57.212 58.000 -0.029 0.000 1.262 124 F CB 0.314 39.299 39.000 -0.026 0.000 1.146 124 F HN -0.130 nan 8.300 nan 0.000 0.578 125 E N 1.382 121.674 120.200 0.154 0.000 2.221 125 E HA 0.335 4.708 4.350 0.038 0.000 0.268 125 E C -0.696 175.933 176.600 0.048 0.000 0.933 125 E CA -0.990 55.456 56.400 0.077 0.000 0.809 125 E CB 2.495 32.222 29.700 0.045 0.000 1.190 125 E HN 0.176 nan 8.360 nan 0.000 0.406 126 V N 1.416 121.352 119.914 0.037 0.000 2.644 126 V HA 0.130 4.273 4.120 0.038 0.000 0.305 126 V C 1.515 177.615 176.094 0.010 0.000 1.053 126 V CA 1.941 64.254 62.300 0.022 0.000 1.186 126 V CB 0.062 31.893 31.823 0.014 0.000 0.895 126 V HN 1.069 nan 8.190 nan 0.000 0.490 127 G N 3.417 112.220 108.800 0.005 0.000 2.213 127 G HA2 -0.195 3.788 3.960 0.038 0.000 0.236 127 G HA3 -0.195 3.788 3.960 0.038 0.000 0.236 127 G C 0.020 174.905 174.900 -0.025 0.000 0.991 127 G CA 0.072 45.173 45.100 0.001 0.000 0.629 127 G HN 0.677 nan 8.290 nan 0.000 0.517 128 D N 0.602 120.963 120.400 -0.065 0.000 2.423 128 D HA 0.421 5.084 4.640 0.038 0.000 0.238 128 D C 0.957 177.139 176.300 -0.197 0.000 1.142 128 D CA 0.273 54.177 54.000 -0.161 0.000 0.884 128 D CB 0.642 41.286 40.800 -0.260 0.000 1.199 128 D HN 0.376 nan 8.370 nan 0.000 0.438 129 I N 2.315 122.709 120.570 -0.292 0.000 2.336 129 I HA 0.233 4.426 4.170 0.038 0.000 0.292 129 I C 0.313 176.157 176.117 -0.456 0.000 0.991 129 I CA -0.373 60.720 61.300 -0.344 0.000 1.227 129 I CB 1.217 38.873 38.000 -0.574 0.000 1.366 129 I HN 0.096 nan 8.210 nan 0.000 0.466 130 M N 7.506 126.910 119.600 -0.327 0.000 2.125 130 M HA 0.452 4.955 4.480 0.038 0.000 0.321 130 M C -1.104 175.087 176.300 -0.182 0.000 0.983 130 M CA -0.770 54.314 55.300 -0.361 0.000 0.934 130 M CB 1.210 33.586 32.600 -0.374 0.000 1.542 130 M HN 0.472 nan 8.290 nan 0.000 0.424 131 L N 5.893 126.997 121.223 -0.199 0.000 2.455 131 L HA 0.227 4.590 4.340 0.038 0.000 0.272 131 L C -0.236 176.512 176.870 -0.203 0.000 1.174 131 L CA 0.020 54.763 54.840 -0.162 0.000 0.869 131 L CB 0.176 42.167 42.059 -0.114 0.000 1.130 131 L HN 0.663 nan 8.230 nan 0.000 0.474 132 I N 3.933 124.310 120.570 -0.321 0.000 2.352 132 I HA 0.133 4.326 4.170 0.038 0.000 0.290 132 I C 1.153 176.915 176.117 -0.592 0.000 1.036 132 I CA 0.118 61.148 61.300 -0.451 0.000 1.336 132 I CB 1.212 38.834 38.000 -0.629 0.000 1.407 132 I HN 0.681 nan 8.210 nan 0.000 0.497 133 R N 3.062 123.333 120.500 -0.383 0.000 2.195 133 R HA 0.166 4.529 4.340 0.038 0.000 0.197 133 R C -0.163 176.055 176.300 -0.136 0.000 0.990 133 R CA 0.499 56.480 56.100 -0.199 0.000 1.048 133 R CB 0.581 30.843 30.300 -0.063 0.000 0.997 133 R HN 0.657 nan 8.270 nan 0.000 0.502 134 D N -0.747 119.535 120.400 -0.196 0.000 2.622 134 D HA 0.169 4.833 4.640 0.038 0.000 0.255 134 D C -1.605 174.725 176.300 0.050 0.000 1.246 134 D CA -0.472 53.529 54.000 0.001 0.000 0.795 134 D CB 1.538 42.350 40.800 0.021 0.000 1.369 134 D HN 0.321 nan 8.370 nan 0.000 0.425 135 H N -0.427 118.774 119.070 0.220 0.000 2.894 135 H HA 0.654 5.233 4.556 0.037 0.000 0.368 135 H C -0.780 174.596 175.328 0.080 0.000 1.181 135 H CA -0.974 55.183 56.048 0.181 0.000 1.146 135 H CB 1.540 31.487 29.762 0.308 0.000 1.839 135 H HN 0.213 nan 8.280 nan 0.000 0.557 136 I N 2.350 123.060 120.570 0.234 0.000 2.355 136 I HA 0.068 4.261 4.170 0.038 0.000 0.288 136 I C -0.146 175.909 176.117 -0.102 0.000 0.999 136 I CA -0.656 60.662 61.300 0.031 0.000 1.163 136 I CB 1.338 39.319 38.000 -0.031 0.000 1.316 136 I HN 0.503 nan 8.210 nan 0.000 0.454 137 N N 6.902 125.449 118.700 -0.255 0.000 2.949 137 N HA 0.190 4.953 4.740 0.038 0.000 0.243 137 N C 0.434 175.672 175.510 -0.453 0.000 1.113 137 N CA -0.305 52.572 53.050 -0.289 0.000 0.980 137 N CB 0.767 39.142 38.487 -0.188 0.000 1.256 137 N HN 0.479 nan 8.380 nan 0.000 0.508 138 L N 3.737 124.767 121.223 -0.322 0.000 2.093 138 L HA 0.135 4.498 4.340 0.038 0.000 0.208 138 L C -0.677 176.162 176.870 -0.052 0.000 1.085 138 L CA 1.329 56.043 54.840 -0.210 0.000 0.755 138 L CB -1.071 40.939 42.059 -0.082 0.000 0.904 138 L HN 0.422 nan 8.230 nan 0.000 0.435 139 P HA -0.065 nan 4.420 nan 0.000 0.219 139 P C 1.667 178.985 177.300 0.029 0.000 1.150 139 P CA 1.385 64.488 63.100 0.005 0.000 0.814 139 P CB -0.134 31.563 31.700 -0.005 0.000 0.787 140 G N -0.576 108.219 108.800 -0.008 0.000 2.433 140 G HA2 -0.268 3.715 3.960 0.038 0.000 0.216 140 G HA3 -0.268 3.715 3.960 0.038 0.000 0.216 140 G C 1.244 176.253 174.900 0.181 0.000 1.186 140 G CA 0.357 45.485 45.100 0.047 0.000 0.779 140 G HN 0.076 nan 8.290 nan 0.000 0.543 141 F N 1.946 121.924 119.950 0.046 0.000 2.141 141 F HA -0.146 4.403 4.527 0.037 0.000 0.300 141 F C 2.905 178.726 175.800 0.034 0.000 1.079 141 F CA 1.299 59.324 58.000 0.042 0.000 1.264 141 F CB -0.671 38.352 39.000 0.037 0.000 1.011 141 F HN 0.346 nan 8.300 nan 0.000 0.487 142 S N -1.701 114.133 115.700 0.224 0.000 2.578 142 S HA 0.495 4.988 4.470 0.038 0.000 0.231 142 S C 1.360 176.015 174.600 0.092 0.000 0.994 142 S CA 0.485 58.765 58.200 0.133 0.000 0.956 142 S CB 0.562 63.830 63.200 0.113 0.000 0.870 142 S HN 0.542 nan 8.310 nan 0.000 0.494 143 G N 0.985 109.842 108.800 0.095 0.000 2.905 143 G HA2 -0.141 3.842 3.960 0.038 0.000 0.196 143 G HA3 -0.141 3.842 3.960 0.038 0.000 0.196 143 G C -0.061 174.876 174.900 0.062 0.000 1.044 143 G CA -0.410 44.734 45.100 0.073 0.000 0.778 143 G HN 0.378 nan 8.290 nan 0.000 0.474 144 Q N 1.945 121.776 119.800 0.052 0.000 2.736 144 Q HA 0.200 4.563 4.340 0.038 0.000 0.234 144 Q C -0.351 175.666 176.000 0.029 0.000 1.354 144 Q CA 0.299 56.122 55.803 0.035 0.000 0.891 144 Q CB -0.152 28.599 28.738 0.020 0.000 1.665 144 Q HN 0.548 nan 8.270 nan 0.000 0.563 145 N N 2.275 120.998 118.700 0.038 0.000 2.296 145 N HA 0.254 5.017 4.740 0.038 0.000 0.294 145 N C -2.148 173.379 175.510 0.028 0.000 1.033 145 N CA -1.959 51.107 53.050 0.027 0.000 0.839 145 N CB 2.039 40.550 38.487 0.040 0.000 1.395 145 N HN -0.020 nan 8.380 nan 0.000 0.479 146 P HA -0.058 nan 4.420 nan 0.000 0.231 146 P C 0.981 178.295 177.300 0.023 0.000 1.158 146 P CA 0.395 63.519 63.100 0.040 0.000 0.763 146 P CB 0.598 32.303 31.700 0.008 0.000 0.805 147 L N -1.224 119.977 121.223 -0.037 0.000 2.590 147 L HA 0.252 4.615 4.340 0.038 0.000 0.227 147 L C 1.346 178.174 176.870 -0.071 0.000 1.099 147 L CA -0.280 54.485 54.840 -0.125 0.000 0.872 147 L CB -1.025 40.912 42.059 -0.203 0.000 1.088 147 L HN -0.144 nan 8.230 nan 0.000 0.479 148 R N 0.342 120.838 120.500 -0.007 0.000 2.538 148 R HA 0.290 4.653 4.340 0.038 0.000 0.273 148 R C 0.480 176.777 176.300 -0.004 0.000 0.967 148 R CA 1.246 57.354 56.100 0.012 0.000 1.101 148 R CB -0.169 30.161 30.300 0.049 0.000 0.908 148 R HN 0.386 nan 8.270 nan 0.000 0.411 149 G N 3.910 112.698 108.800 -0.020 0.000 2.483 149 G HA2 -0.166 3.817 3.960 0.038 0.000 0.521 149 G HA3 -0.166 3.817 3.960 0.038 0.000 0.521 149 G C -2.655 172.214 174.900 -0.053 0.000 1.278 149 G CA -0.959 44.119 45.100 -0.037 0.000 0.965 149 G HN 0.557 nan 8.290 nan 0.000 0.504 150 P HA 0.252 nan 4.420 nan 0.000 0.265 150 P C -0.111 177.165 177.300 -0.041 0.000 1.187 150 P CA 0.007 63.080 63.100 -0.046 0.000 0.766 150 P CB 0.379 32.056 31.700 -0.039 0.000 0.820 151 N N 1.896 120.570 118.700 -0.044 0.000 2.472 151 N HA 0.076 4.839 4.740 0.038 0.000 0.277 151 N C -0.679 174.865 175.510 0.057 0.000 1.081 151 N CA -0.191 52.851 53.050 -0.012 0.000 0.973 151 N CB 0.238 38.695 38.487 -0.051 0.000 1.105 151 N HN 0.206 nan 8.380 nan 0.000 0.470 152 D N 2.510 123.006 120.400 0.159 0.000 2.365 152 D HA 0.059 4.722 4.640 0.038 0.000 0.237 152 D C 0.746 177.132 176.300 0.143 0.000 1.190 152 D CA -0.073 54.039 54.000 0.187 0.000 0.867 152 D CB 0.566 41.591 40.800 0.376 0.000 1.050 152 D HN 0.461 nan 8.370 nan 0.000 0.491 153 E N 3.103 123.313 120.200 0.018 0.000 2.187 153 E HA -0.200 4.173 4.350 0.038 0.000 0.199 153 E C 1.389 177.929 176.600 -0.099 0.000 1.004 153 E CA 0.922 57.299 56.400 -0.038 0.000 0.813 153 E CB 0.174 29.834 29.700 -0.066 0.000 0.736 153 E HN 0.568 nan 8.360 nan 0.000 0.468 154 R N -1.117 119.266 120.500 -0.196 0.000 2.276 154 R HA -0.009 4.354 4.340 0.038 0.000 0.203 154 R C 1.758 177.860 176.300 -0.330 0.000 1.017 154 R CA 0.391 56.284 56.100 -0.346 0.000 1.010 154 R CB -0.005 29.884 30.300 -0.686 0.000 0.900 154 R HN 0.133 nan 8.270 nan 0.000 0.469 155 F N -0.421 119.501 119.950 -0.047 0.000 2.343 155 F HA 0.302 4.851 4.527 0.036 0.000 0.286 155 F C 1.472 177.031 175.800 -0.401 0.000 1.057 155 F CA 0.656 58.576 58.000 -0.134 0.000 1.365 155 F CB 0.129 39.098 39.000 -0.051 0.000 1.114 155 F HN -0.005 nan 8.300 nan 0.000 0.545 156 G N -1.244 107.333 108.800 -0.371 0.000 2.548 156 G HA2 0.298 4.281 3.960 0.038 0.000 0.301 156 G HA3 0.298 4.281 3.960 0.038 0.000 0.301 156 G C -1.871 172.845 174.900 -0.306 0.000 1.349 156 G CA -0.850 43.816 45.100 -0.723 0.000 0.792 156 G HN -0.215 nan 8.290 nan 0.000 0.481 157 D N -0.433 119.869 120.400 -0.163 0.000 2.368 157 D HA 0.262 4.925 4.640 0.038 0.000 0.240 157 D C 1.516 177.885 176.300 0.116 0.000 1.169 157 D CA -0.425 53.586 54.000 0.018 0.000 0.906 157 D CB 1.533 42.359 40.800 0.043 0.000 1.187 157 D HN 0.412 nan 8.370 nan 0.000 0.435 158 R N 0.672 121.126 120.500 -0.076 0.000 2.096 158 R HA -0.118 4.245 4.340 0.038 0.000 0.240 158 R C 0.046 176.004 176.300 -0.569 0.000 1.139 158 R CA 1.509 57.358 56.100 -0.417 0.000 0.952 158 R CB -0.182 29.692 30.300 -0.709 0.000 0.854 158 R HN 0.416 nan 8.270 nan 0.000 0.436 159 F N 1.914 121.915 119.950 0.085 0.000 2.550 159 F HA 0.398 4.927 4.527 0.003 0.000 0.348 159 F C -2.026 173.820 175.800 0.077 0.000 1.219 159 F CA -2.568 55.474 58.000 0.070 0.000 1.203 159 F CB 1.031 40.061 39.000 0.050 0.000 1.436 159 F HN 0.002 nan 8.300 nan 0.000 0.541 160 P HA 0.358 nan 4.420 nan 0.000 0.275 160 P C -0.346 177.038 177.300 0.140 0.000 1.227 160 P CA -0.194 63.008 63.100 0.171 0.000 0.781 160 P CB 1.498 33.319 31.700 0.201 0.000 0.906 161 A N 3.770 126.650 122.820 0.100 0.000 2.425 161 A HA 0.328 4.671 4.320 0.038 0.000 0.249 161 A C 1.044 178.660 177.584 0.053 0.000 1.084 161 A CA -0.151 51.931 52.037 0.074 0.000 0.781 161 A CB -0.061 18.971 19.000 0.053 0.000 1.019 161 A HN 0.545 nan 8.150 nan 0.000 0.490 162 M N 2.165 121.791 119.600 0.045 0.000 2.313 162 M HA 0.018 4.521 4.480 0.038 0.000 0.273 162 M C 1.751 178.031 176.300 -0.033 0.000 1.049 162 M CA 0.846 56.148 55.300 0.004 0.000 1.004 162 M CB -0.561 32.060 32.600 0.034 0.000 1.461 162 M HN 0.934 nan 8.290 nan 0.000 0.514 163 S N 0.928 116.628 115.700 -0.001 0.000 2.474 163 S HA -0.108 4.385 4.470 0.038 0.000 0.235 163 S C 1.017 175.621 174.600 0.006 0.000 0.997 163 S CA 1.370 59.572 58.200 0.002 0.000 0.949 163 S CB -0.454 62.759 63.200 0.021 0.000 0.766 163 S HN 0.536 nan 8.310 nan 0.000 0.517 164 D N 0.474 120.872 120.400 -0.004 0.000 2.431 164 D HA 0.402 5.065 4.640 0.038 0.000 0.213 164 D C 1.571 177.853 176.300 -0.030 0.000 1.130 164 D CA 0.429 54.433 54.000 0.006 0.000 0.834 164 D CB -0.154 40.654 40.800 0.014 0.000 0.985 164 D HN 0.353 nan 8.370 nan 0.000 0.504 165 A N 0.290 123.043 122.820 -0.112 0.000 1.940 165 A HA -0.214 4.129 4.320 0.038 0.000 0.221 165 A C 0.356 177.715 177.584 -0.375 0.000 1.190 165 A CA 0.977 52.839 52.037 -0.291 0.000 0.647 165 A CB -1.023 17.685 19.000 -0.486 0.000 0.821 165 A HN 0.350 nan 8.150 nan 0.000 0.457 166 Y N 0.414 120.726 120.300 0.020 0.000 2.454 166 Y HA 0.389 4.963 4.550 0.040 0.000 0.345 166 Y C 0.094 176.036 175.900 0.071 0.000 0.970 166 Y CA -1.435 56.685 58.100 0.033 0.000 1.204 166 Y CB 0.060 38.511 38.460 -0.015 0.000 1.122 166 Y HN 0.298 nan 8.280 nan 0.000 0.514 167 D N 2.683 123.211 120.400 0.213 0.000 2.581 167 D HA -0.090 4.573 4.640 0.038 0.000 0.238 167 D C 1.473 177.898 176.300 0.207 0.000 1.145 167 D CA 0.510 54.623 54.000 0.187 0.000 0.866 167 D CB 0.777 41.690 40.800 0.189 0.000 1.151 167 D HN 0.592 nan 8.370 nan 0.000 0.500 168 R N 2.285 122.873 120.500 0.147 0.000 2.075 168 R HA -0.128 4.235 4.340 0.038 0.000 0.232 168 R C 1.558 177.936 176.300 0.131 0.000 1.126 168 R CA 1.574 57.752 56.100 0.131 0.000 0.963 168 R CB -0.120 30.236 30.300 0.093 0.000 0.858 168 R HN 0.521 nan 8.270 nan 0.000 0.435 169 T N 1.213 115.834 114.554 0.111 0.000 2.708 169 T HA -0.173 4.200 4.350 0.038 0.000 0.266 169 T C 1.860 176.623 174.700 0.105 0.000 1.037 169 T CA 1.685 63.839 62.100 0.091 0.000 1.146 169 T CB -0.133 68.774 68.868 0.065 0.000 0.865 169 T HN 0.226 nan 8.240 nan 0.000 0.435 170 M N 0.578 120.257 119.600 0.132 0.000 2.065 170 M HA -0.145 4.358 4.480 0.038 0.000 0.259 170 M C 2.548 178.986 176.300 0.229 0.000 1.069 170 M CA 1.748 57.113 55.300 0.109 0.000 1.110 170 M CB -0.322 32.338 32.600 0.100 0.000 1.328 170 M HN 0.142 nan 8.290 nan 0.000 0.405 171 R N -0.122 120.628 120.500 0.416 0.000 2.119 171 R HA -0.231 4.132 4.340 0.038 0.000 0.246 171 R C 2.087 178.523 176.300 0.227 0.000 1.146 171 R CA 1.889 58.228 56.100 0.399 0.000 0.962 171 R CB -0.588 29.862 30.300 0.250 0.000 0.863 171 R HN 0.569 nan 8.270 nan 0.000 0.442 172 Q N -0.248 119.646 119.800 0.157 0.000 2.167 172 Q HA -0.134 4.229 4.340 0.038 0.000 0.202 172 Q C 2.149 178.211 176.000 0.103 0.000 0.970 172 Q CA 1.219 57.088 55.803 0.110 0.000 0.855 172 Q CB -0.055 28.733 28.738 0.084 0.000 0.911 172 Q HN 0.183 nan 8.270 nan 0.000 0.438 173 R N 0.397 120.953 120.500 0.093 0.000 2.075 173 R HA -0.004 4.359 4.340 0.038 0.000 0.226 173 R C 2.137 178.486 176.300 0.083 0.000 1.114 173 R CA 1.141 57.277 56.100 0.059 0.000 0.972 173 R CB -0.339 29.967 30.300 0.011 0.000 0.869 173 R HN 0.260 nan 8.270 nan 0.000 0.437 174 A N 0.465 123.355 122.820 0.117 0.000 1.940 174 A HA -0.155 4.188 4.320 0.038 0.000 0.219 174 A C 1.791 179.543 177.584 0.279 0.000 1.176 174 A CA 1.159 53.330 52.037 0.223 0.000 0.631 174 A CB -0.483 18.745 19.000 0.382 0.000 0.814 174 A HN 0.188 nan 8.150 nan 0.000 0.446 175 L N 0.545 121.885 121.223 0.195 0.000 2.005 175 L HA -0.115 4.248 4.340 0.038 0.000 0.207 175 L C 2.967 179.937 176.870 0.166 0.000 1.072 175 L CA 2.597 57.523 54.840 0.143 0.000 0.744 175 L CB -1.274 40.837 42.059 0.087 0.000 0.895 175 L HN 0.574 nan 8.230 nan 0.000 0.433 176 S N -3.247 112.533 115.700 0.132 0.000 2.453 176 S HA -0.124 4.369 4.470 0.038 0.000 0.231 176 S C 1.910 176.585 174.600 0.125 0.000 1.005 176 S CA 1.247 59.515 58.200 0.114 0.000 0.949 176 S CB -0.607 62.639 63.200 0.077 0.000 0.774 176 S HN 0.403 nan 8.310 nan 0.000 0.510 177 T N 0.532 115.173 114.554 0.144 0.000 3.054 177 T HA 0.021 4.395 4.350 0.038 0.000 0.259 177 T C 1.185 175.986 174.700 0.169 0.000 1.092 177 T CA 0.319 62.489 62.100 0.118 0.000 1.121 177 T CB -0.496 68.415 68.868 0.073 0.000 0.912 177 T HN 0.663 nan 8.240 nan 0.000 0.489 178 W N 3.317 124.654 121.300 0.061 0.000 2.313 178 W HA -0.235 4.448 4.660 0.039 0.000 0.293 178 W C 1.775 178.316 176.519 0.037 0.000 1.216 178 W CA 1.801 59.187 57.345 0.069 0.000 1.223 178 W CB -0.120 29.374 29.460 0.057 0.000 1.138 178 W HN 0.423 nan 8.180 nan 0.000 0.535 179 K N 0.300 120.750 120.400 0.083 0.000 2.362 179 K HA -0.252 4.091 4.320 0.038 0.000 0.202 179 K C 1.670 178.194 176.600 -0.128 0.000 1.045 179 K CA 1.726 57.998 56.287 -0.027 0.000 0.936 179 K CB -0.803 31.718 32.500 0.035 0.000 0.747 179 K HN 0.359 nan 8.250 nan 0.000 0.467 180 Q N -0.015 119.703 119.800 -0.138 0.000 2.172 180 Q HA 0.059 4.422 4.340 0.038 0.000 0.200 180 Q C 2.146 178.003 176.000 -0.238 0.000 0.964 180 Q CA 0.850 56.566 55.803 -0.146 0.000 0.855 180 Q CB 0.015 28.694 28.738 -0.098 0.000 0.918 180 Q HN 0.354 nan 8.270 nan 0.000 0.444 181 M N -0.918 118.421 119.600 -0.436 0.000 2.213 181 M HA -0.043 4.460 4.480 0.038 0.000 0.263 181 M C 1.183 177.215 176.300 -0.447 0.000 1.062 181 M CA 1.412 56.365 55.300 -0.579 0.000 1.105 181 M CB -0.753 31.086 32.600 -1.268 0.000 1.385 181 M HN 0.433 nan 8.290 nan 0.000 0.417 182 G N 2.009 110.569 108.800 -0.399 0.000 2.225 182 G HA2 -0.184 3.799 3.960 0.038 0.000 0.264 182 G HA3 -0.184 3.799 3.960 0.038 0.000 0.264 182 G C -0.310 174.486 174.900 -0.173 0.000 1.060 182 G CA -0.004 44.964 45.100 -0.221 0.000 0.833 182 G HN 0.451 nan 8.290 nan 0.000 0.498 183 E N 0.042 120.120 120.200 -0.203 0.000 2.175 183 E HA 0.232 4.605 4.350 0.038 0.000 0.278 183 E C 1.305 177.955 176.600 0.083 0.000 0.969 183 E CA -0.668 55.715 56.400 -0.027 0.000 0.796 183 E CB 1.300 31.049 29.700 0.081 0.000 1.104 183 E HN 0.485 nan 8.360 nan 0.000 0.395 184 Q N 2.234 122.073 119.800 0.065 0.000 2.482 184 Q HA -0.014 4.349 4.340 0.038 0.000 0.209 184 Q C 0.049 176.107 176.000 0.097 0.000 0.961 184 Q CA 0.579 56.425 55.803 0.072 0.000 0.945 184 Q CB 0.254 29.015 28.738 0.040 0.000 1.012 184 Q HN 0.107 nan 8.270 nan 0.000 0.515 185 R N 1.514 122.094 120.500 0.133 0.000 2.457 185 R HA 0.328 4.691 4.340 0.038 0.000 0.284 185 R C -0.066 176.356 176.300 0.203 0.000 1.024 185 R CA -0.419 55.756 56.100 0.125 0.000 1.025 185 R CB 0.946 31.301 30.300 0.092 0.000 1.063 185 R HN 0.161 nan 8.270 nan 0.000 0.493 186 E N 1.386 121.608 120.200 0.038 0.000 2.283 186 E HA 0.107 4.480 4.350 0.038 0.000 0.271 186 E C -0.418 175.871 176.600 -0.518 0.000 1.031 186 E CA -1.041 55.279 56.400 -0.132 0.000 0.868 186 E CB 1.200 30.837 29.700 -0.106 0.000 1.094 186 E HN 0.217 nan 8.360 nan 0.000 0.401 187 L N 3.825 124.353 121.223 -1.158 0.000 2.418 187 L HA 0.005 4.368 4.340 0.038 0.000 0.274 187 L C 0.156 176.631 176.870 -0.658 0.000 1.135 187 L CA 0.273 54.330 54.840 -1.306 0.000 0.870 187 L CB 0.257 41.305 42.059 -1.685 0.000 1.154 187 L HN 0.235 nan 8.230 nan 0.000 0.462 188 Q N 4.134 123.588 119.800 -0.577 0.000 2.382 188 Q HA 0.336 4.699 4.340 0.038 0.000 0.229 188 Q C -0.564 175.244 176.000 -0.320 0.000 1.006 188 Q CA -0.058 55.481 55.803 -0.439 0.000 0.916 188 Q CB 1.085 29.341 28.738 -0.803 0.000 1.235 188 Q HN 0.707 nan 8.270 nan 0.000 0.512 189 E N -1.180 118.938 120.200 -0.136 0.000 2.343 189 E HA 0.650 5.023 4.350 0.038 0.000 0.278 189 E C -1.190 175.459 176.600 0.081 0.000 0.910 189 E CA -0.462 55.903 56.400 -0.058 0.000 0.757 189 E CB 1.709 31.382 29.700 -0.046 0.000 1.218 189 E HN 0.712 nan 8.360 nan 0.000 0.435 190 G N 1.054 109.885 108.800 0.052 0.000 2.342 190 G HA2 0.258 4.241 3.960 0.038 0.000 0.297 190 G HA3 0.258 4.241 3.960 0.038 0.000 0.297 190 G C -1.325 173.603 174.900 0.046 0.000 1.313 190 G CA -0.631 44.535 45.100 0.111 0.000 0.830 190 G HN 0.339 nan 8.290 nan 0.000 0.506 191 T N 0.699 115.295 114.554 0.070 0.000 2.767 191 T HA 0.463 4.836 4.350 0.038 0.000 0.284 191 T C -1.039 173.736 174.700 0.126 0.000 0.973 191 T CA 0.031 62.169 62.100 0.063 0.000 0.996 191 T CB 0.966 69.863 68.868 0.049 0.000 0.927 191 T HN 0.465 nan 8.240 nan 0.000 0.456 192 Y N 4.069 124.372 120.300 0.005 0.000 2.336 192 Y HA 0.518 5.090 4.550 0.038 0.000 0.335 192 Y C -0.288 175.648 175.900 0.061 0.000 1.046 192 Y CA -0.644 57.476 58.100 0.033 0.000 1.198 192 Y CB 0.734 39.202 38.460 0.013 0.000 1.182 192 Y HN 0.391 nan 8.280 nan 0.000 0.502 193 V N 9.448 129.105 119.914 -0.428 0.000 2.350 193 V HA 0.298 4.441 4.120 0.038 0.000 0.276 193 V C -0.350 175.342 176.094 -0.669 0.000 1.028 193 V CA -0.790 61.288 62.300 -0.370 0.000 0.860 193 V CB 0.910 32.618 31.823 -0.192 0.000 0.990 193 V HN 0.936 nan 8.190 nan 0.000 0.453 194 M N 7.470 126.817 119.600 -0.421 0.000 2.146 194 M HA 0.462 4.965 4.480 0.038 0.000 0.352 194 M C -1.277 174.931 176.300 -0.153 0.000 1.343 194 M CA 0.056 55.197 55.300 -0.265 0.000 1.115 194 M CB 1.133 33.715 32.600 -0.029 0.000 1.657 194 M HN 0.516 nan 8.290 nan 0.000 0.471 195 V N 4.604 124.452 119.914 -0.110 0.000 2.769 195 V HA 0.522 4.665 4.120 0.038 0.000 0.312 195 V C 0.719 176.814 176.094 0.003 0.000 1.058 195 V CA -0.123 62.147 62.300 -0.050 0.000 0.952 195 V CB 1.671 33.463 31.823 -0.052 0.000 1.019 195 V HN 1.041 nan 8.190 nan 0.000 0.445 196 A N 2.234 125.060 122.820 0.011 0.000 1.930 196 A HA 0.481 4.824 4.320 0.038 0.000 0.215 196 A C 1.397 179.025 177.584 0.074 0.000 1.176 196 A CA 1.301 53.368 52.037 0.051 0.000 0.632 196 A CB -0.866 18.154 19.000 0.032 0.000 0.819 196 A HN 2.073 nan 8.150 nan 0.000 0.445 197 G N -0.656 108.130 108.800 -0.022 0.000 2.645 197 G HA2 -0.213 3.770 3.960 0.038 0.000 0.239 197 G HA3 -0.213 3.770 3.960 0.038 0.000 0.239 197 G C -1.026 173.800 174.900 -0.123 0.000 1.331 197 G CA 0.088 45.104 45.100 -0.141 0.000 0.890 197 G HN 0.398 nan 8.290 nan 0.000 0.572 198 P HA 0.140 nan 4.420 nan 0.000 0.235 198 P C 1.118 178.087 177.300 -0.551 0.000 1.177 198 P CA 1.181 63.930 63.100 -0.586 0.000 0.785 198 P CB -0.165 31.183 31.700 -0.587 0.000 0.885 199 S N -0.086 115.413 115.700 -0.335 0.000 2.593 199 S HA 0.277 4.770 4.470 0.038 0.000 0.269 199 S C 0.125 174.553 174.600 -0.286 0.000 1.334 199 S CA -0.551 57.489 58.200 -0.266 0.000 1.015 199 S CB -0.010 63.127 63.200 -0.105 0.000 0.912 199 S HN -0.131 nan 8.310 nan 0.000 0.541 200 F N 0.709 120.615 119.950 -0.072 0.000 2.375 200 F HA 0.407 4.957 4.527 0.039 0.000 0.313 200 F C 1.053 176.830 175.800 -0.039 0.000 1.176 200 F CA -0.770 57.200 58.000 -0.051 0.000 1.142 200 F CB 0.326 39.304 39.000 -0.037 0.000 1.275 200 F HN 0.489 nan 8.300 nan 0.000 0.544 201 E N -0.090 120.223 120.200 0.188 0.000 2.354 201 E HA 0.219 4.592 4.350 0.038 0.000 0.269 201 E C 0.039 176.674 176.600 0.060 0.000 1.036 201 E CA -0.358 56.091 56.400 0.082 0.000 0.876 201 E CB 0.293 30.025 29.700 0.053 0.000 1.009 201 E HN 0.550 nan 8.360 nan 0.000 0.416 202 T N -1.387 113.190 114.554 0.038 0.000 2.766 202 T HA 0.067 4.440 4.350 0.038 0.000 0.295 202 T C 1.357 176.047 174.700 -0.017 0.000 1.024 202 T CA -0.740 61.375 62.100 0.025 0.000 1.018 202 T CB 0.633 69.531 68.868 0.049 0.000 1.002 202 T HN 0.141 nan 8.240 nan 0.000 0.532 203 V N 1.836 121.706 119.914 -0.073 0.000 2.252 203 V HA -0.193 3.950 4.120 0.038 0.000 0.249 203 V C 3.129 179.164 176.094 -0.099 0.000 1.056 203 V CA 2.483 64.667 62.300 -0.193 0.000 1.022 203 V CB -1.723 29.744 31.823 -0.593 0.000 0.641 203 V HN 1.092 nan 8.190 nan 0.000 0.445 204 A N -0.652 122.170 122.820 0.003 0.000 1.933 204 A HA -0.245 4.098 4.320 0.038 0.000 0.218 204 A C 2.151 179.748 177.584 0.021 0.000 1.175 204 A CA 1.875 53.942 52.037 0.049 0.000 0.628 204 A CB -0.492 18.574 19.000 0.110 0.000 0.814 204 A HN 0.650 nan 8.150 nan 0.000 0.444 205 E N -0.786 119.425 120.200 0.018 0.000 2.038 205 E HA -0.250 4.123 4.350 0.038 0.000 0.195 205 E C 2.174 178.772 176.600 -0.003 0.000 1.000 205 E CA 1.478 57.885 56.400 0.011 0.000 0.803 205 E CB -0.502 29.207 29.700 0.015 0.000 0.750 205 E HN 0.783 nan 8.360 nan 0.000 0.448 206 C N 1.403 120.693 119.300 -0.017 0.000 2.422 206 C HA -0.079 4.404 4.460 0.038 0.000 0.279 206 C C 2.506 177.476 174.990 -0.034 0.000 1.305 206 C CA 0.670 59.670 59.018 -0.030 0.000 1.757 206 C CB -0.825 26.888 27.740 -0.045 0.000 1.962 206 C HN 0.296 nan 8.230 nan 0.000 0.499 207 R N 0.674 121.155 120.500 -0.032 0.000 2.092 207 R HA -0.084 4.279 4.340 0.038 0.000 0.231 207 R C 2.402 178.695 176.300 -0.010 0.000 1.119 207 R CA 1.744 57.830 56.100 -0.024 0.000 0.970 207 R CB -0.648 29.644 30.300 -0.014 0.000 0.864 207 R HN 0.692 nan 8.270 nan 0.000 0.440 208 V N 0.041 119.955 119.914 -0.000 0.000 2.323 208 V HA -0.164 3.979 4.120 0.038 0.000 0.244 208 V C 1.971 178.067 176.094 0.004 0.000 1.041 208 V CA 1.451 63.757 62.300 0.008 0.000 1.025 208 V CB -0.455 31.379 31.823 0.019 0.000 0.656 208 V HN 0.052 nan 8.190 nan 0.000 0.451 209 L N 0.596 121.817 121.223 -0.005 0.000 2.013 209 L HA -0.216 4.147 4.340 0.038 0.000 0.212 209 L C 2.858 179.714 176.870 -0.023 0.000 1.073 209 L CA 2.530 57.361 54.840 -0.015 0.000 0.753 209 L CB -1.399 40.643 42.059 -0.028 0.000 0.890 209 L HN 0.467 nan 8.230 nan 0.000 0.432 210 Q N -0.277 119.504 119.800 -0.032 0.000 2.045 210 Q HA -0.262 4.102 4.340 0.038 0.000 0.206 210 Q C 1.992 177.975 176.000 -0.030 0.000 0.991 210 Q CA 2.242 58.019 55.803 -0.043 0.000 0.851 210 Q CB -0.288 28.419 28.738 -0.052 0.000 0.911 210 Q HN 0.599 nan 8.270 nan 0.000 0.418 211 K N -0.062 120.328 120.400 -0.017 0.000 2.504 211 K HA -0.071 4.272 4.320 0.038 0.000 0.195 211 K C 1.331 177.934 176.600 0.005 0.000 1.036 211 K CA 0.592 56.874 56.287 -0.007 0.000 0.984 211 K CB 0.100 32.598 32.500 -0.002 0.000 0.788 211 K HN 0.066 nan 8.250 nan 0.000 0.488 212 L N 0.953 122.183 121.223 0.011 0.000 2.552 212 L HA 0.125 4.488 4.340 0.038 0.000 0.227 212 L C 1.369 178.254 176.870 0.025 0.000 1.146 212 L CA 1.648 56.507 54.840 0.030 0.000 0.858 212 L CB -0.402 41.681 42.059 0.041 0.000 0.969 212 L HN 0.657 nan 8.230 nan 0.000 0.451 213 G N -1.728 107.075 108.800 0.004 0.000 2.175 213 G HA2 -0.204 3.779 3.960 0.038 0.000 0.244 213 G HA3 -0.204 3.779 3.960 0.038 0.000 0.244 213 G C 0.532 175.428 174.900 -0.007 0.000 0.982 213 G CA 0.095 45.194 45.100 -0.001 0.000 0.641 213 G HN 0.678 nan 8.290 nan 0.000 0.527 214 A N 0.068 122.880 122.820 -0.012 0.000 2.363 214 A HA 0.628 4.971 4.320 0.038 0.000 0.270 214 A C 0.943 178.508 177.584 -0.032 0.000 1.121 214 A CA 0.493 52.521 52.037 -0.015 0.000 0.800 214 A CB 0.465 19.444 19.000 -0.034 0.000 1.052 214 A HN 0.156 nan 8.150 nan 0.000 0.493 215 D N 0.566 120.967 120.400 0.002 0.000 2.355 215 D HA 0.311 4.974 4.640 0.038 0.000 0.206 215 D C 0.418 176.775 176.300 0.095 0.000 1.010 215 D CA 1.369 55.363 54.000 -0.010 0.000 0.875 215 D CB 0.590 41.444 40.800 0.090 0.000 0.966 215 D HN 0.672 nan 8.370 nan 0.000 0.512 216 A N 0.624 123.512 122.820 0.113 0.000 2.488 216 A HA 0.509 4.852 4.320 0.038 0.000 0.298 216 A C -1.384 176.190 177.584 -0.016 0.000 1.044 216 A CA -0.542 51.584 52.037 0.148 0.000 0.693 216 A CB 2.265 21.436 19.000 0.285 0.000 1.272 216 A HN -0.066 nan 8.150 nan 0.000 0.402 217 V N 2.060 121.966 119.914 -0.014 0.000 2.495 217 V HA 0.890 5.033 4.120 0.038 0.000 0.298 217 V C 0.350 176.427 176.094 -0.028 0.000 1.031 217 V CA 0.775 62.990 62.300 -0.141 0.000 0.871 217 V CB 1.479 33.261 31.823 -0.068 0.000 0.988 217 V HN 1.658 nan 8.190 nan 0.000 0.432 218 G N 4.690 113.389 108.800 -0.169 0.000 2.866 218 G HA2 0.558 4.541 3.960 0.038 0.000 0.289 218 G HA3 0.558 4.541 3.960 0.038 0.000 0.289 218 G C -0.637 174.329 174.900 0.109 0.000 1.396 218 G CA -0.724 44.476 45.100 0.167 0.000 0.848 218 G HN 0.645 nan 8.290 nan 0.000 0.515 219 M N 1.284 121.033 119.600 0.247 0.000 2.785 219 M HA 0.325 4.828 4.480 0.038 0.000 0.374 219 M C 0.312 176.808 176.300 0.326 0.000 1.221 219 M CA -0.375 55.065 55.300 0.234 0.000 0.912 219 M CB 0.709 33.452 32.600 0.238 0.000 1.355 219 M HN 0.554 nan 8.290 nan 0.000 0.513 220 S N -2.491 113.424 115.700 0.358 0.000 2.929 220 S HA 0.700 5.193 4.470 0.038 0.000 0.311 220 S C 0.469 175.163 174.600 0.158 0.000 1.213 220 S CA 0.258 58.595 58.200 0.227 0.000 0.908 220 S CB 2.005 65.328 63.200 0.205 0.000 1.287 220 S HN 0.237 nan 8.310 nan 0.000 0.594 221 T N -0.178 114.378 114.554 0.004 0.000 12.862 221 T HA -0.253 4.120 4.350 0.038 0.000 0.413 221 T C 1.312 175.979 174.700 -0.056 0.000 1.489 221 T CA 1.467 63.517 62.100 -0.083 0.000 2.437 221 T CB -2.105 66.577 68.868 -0.310 0.000 2.763 221 T HN 0.942 nan 8.240 nan 0.000 0.666 222 V N 2.984 122.879 119.914 -0.032 0.000 2.287 222 V HA -0.155 3.988 4.120 0.038 0.000 0.248 222 V C -0.322 175.691 176.094 -0.135 0.000 1.053 222 V CA 2.800 64.992 62.300 -0.180 0.000 1.027 222 V CB -1.525 30.089 31.823 -0.348 0.000 0.646 222 V HN 0.445 nan 8.190 nan 0.000 0.447 223 P HA -0.148 nan 4.420 nan 0.000 0.216 223 P C 1.518 178.789 177.300 -0.049 0.000 1.150 223 P CA 1.399 64.465 63.100 -0.057 0.000 0.837 223 P CB -0.020 31.654 31.700 -0.044 0.000 0.786 224 E N -0.673 119.500 120.200 -0.045 0.000 2.072 224 E HA -0.107 4.266 4.350 0.038 0.000 0.191 224 E C 2.011 178.594 176.600 -0.028 0.000 0.985 224 E CA 0.902 57.279 56.400 -0.038 0.000 0.801 224 E CB -0.801 28.883 29.700 -0.027 0.000 0.750 224 E HN 0.011 nan 8.360 nan 0.000 0.452 225 V N 1.303 121.204 119.914 -0.021 0.000 2.343 225 V HA -0.263 3.880 4.120 0.038 0.000 0.247 225 V C 2.205 178.286 176.094 -0.023 0.000 1.051 225 V CA 1.589 63.877 62.300 -0.021 0.000 1.036 225 V CB -0.365 31.466 31.823 0.012 0.000 0.654 225 V HN 0.256 nan 8.190 nan 0.000 0.451 226 I N 0.234 120.801 120.570 -0.004 0.000 2.163 226 I HA -0.219 3.974 4.170 0.038 0.000 0.243 226 I C 2.506 178.624 176.117 0.002 0.000 1.085 226 I CA 2.023 63.331 61.300 0.014 0.000 1.347 226 I CB -0.427 37.579 38.000 0.010 0.000 1.044 226 I HN 0.360 nan 8.210 nan 0.000 0.408 227 V N -0.077 119.818 119.914 -0.032 0.000 2.719 227 V HA -0.057 4.086 4.120 0.038 0.000 0.252 227 V C 2.505 178.569 176.094 -0.050 0.000 1.065 227 V CA 1.383 63.655 62.300 -0.047 0.000 1.086 227 V CB -0.517 31.233 31.823 -0.122 0.000 0.700 227 V HN 0.315 nan 8.190 nan 0.000 0.467 228 A N 1.307 124.098 122.820 -0.049 0.000 1.884 228 A HA -0.236 4.107 4.320 0.038 0.000 0.219 228 A C 2.359 179.919 177.584 -0.039 0.000 1.197 228 A CA 2.322 54.335 52.037 -0.039 0.000 0.637 228 A CB -0.672 18.322 19.000 -0.011 0.000 0.827 228 A HN 0.558 nan 8.150 nan 0.000 0.450 229 R N -1.363 119.123 120.500 -0.022 0.000 2.090 229 R HA -0.077 4.286 4.340 0.038 0.000 0.228 229 R C 2.119 178.421 176.300 0.003 0.000 1.110 229 R CA 1.188 57.276 56.100 -0.019 0.000 0.973 229 R CB -1.195 29.091 30.300 -0.024 0.000 0.869 229 R HN 0.851 nan 8.270 nan 0.000 0.440 230 H N 0.791 119.819 119.070 -0.072 0.000 2.292 230 H HA -0.188 4.388 4.556 0.034 0.000 0.292 230 H C 1.432 176.705 175.328 -0.092 0.000 1.100 230 H CA 2.255 58.260 56.048 -0.071 0.000 1.238 230 H CB 0.222 29.933 29.762 -0.085 0.000 1.355 230 H HN 0.366 nan 8.280 nan 0.000 0.484 231 C N -0.510 118.674 119.300 -0.193 0.000 2.625 231 C HA 0.541 5.025 4.460 0.038 0.000 0.285 231 C C 1.559 176.365 174.990 -0.306 0.000 1.279 231 C CA 0.216 59.017 59.018 -0.362 0.000 1.698 231 C CB -0.637 26.769 27.740 -0.558 0.000 1.821 231 C HN 0.785 nan 8.230 nan 0.000 0.600 232 G N 1.314 110.021 108.800 -0.155 0.000 2.160 232 G HA2 -0.202 3.781 3.960 0.038 0.000 0.244 232 G HA3 -0.202 3.781 3.960 0.038 0.000 0.244 232 G C -0.180 174.705 174.900 -0.024 0.000 1.022 232 G CA 0.174 45.229 45.100 -0.074 0.000 0.741 232 G HN 0.710 nan 8.290 nan 0.000 0.508 233 L N -0.534 120.677 121.223 -0.019 0.000 2.452 233 L HA 0.375 4.738 4.340 0.038 0.000 0.267 233 L C 1.456 178.345 176.870 0.033 0.000 1.188 233 L CA -0.669 54.193 54.840 0.036 0.000 0.821 233 L CB 0.549 42.641 42.059 0.054 0.000 1.102 233 L HN 0.270 nan 8.230 nan 0.000 0.470 234 R N 1.119 121.652 120.500 0.054 0.000 2.491 234 R HA 0.410 4.773 4.340 0.038 0.000 0.283 234 R C -1.213 175.138 176.300 0.085 0.000 1.072 234 R CA -0.321 55.817 56.100 0.064 0.000 1.048 234 R CB 0.873 31.216 30.300 0.072 0.000 0.983 234 R HN 0.412 nan 8.270 nan 0.000 0.450 235 V N 5.794 125.762 119.914 0.091 0.000 2.487 235 V HA 0.406 4.549 4.120 0.038 0.000 0.298 235 V C -1.013 175.243 176.094 0.269 0.000 1.028 235 V CA -0.637 61.733 62.300 0.116 0.000 0.860 235 V CB 1.487 33.289 31.823 -0.034 0.000 0.991 235 V HN 0.629 nan 8.190 nan 0.000 0.427 236 F N 3.096 123.145 119.950 0.166 0.000 2.529 236 F HA 0.862 5.411 4.527 0.038 0.000 0.320 236 F C 0.319 176.279 175.800 0.266 0.000 1.118 236 F CA -0.373 57.769 58.000 0.237 0.000 0.915 236 F CB 2.056 41.163 39.000 0.179 0.000 1.161 236 F HN 0.565 nan 8.300 nan 0.000 0.445 237 G N 5.323 113.927 108.800 -0.326 0.000 2.566 237 G HA2 0.613 4.596 3.960 0.038 0.000 0.311 237 G HA3 0.613 4.596 3.960 0.038 0.000 0.311 237 G C -2.099 172.616 174.900 -0.309 0.000 1.322 237 G CA -0.678 44.286 45.100 -0.226 0.000 0.969 237 G HN 0.750 nan 8.290 nan 0.000 0.490 238 F N 0.124 119.953 119.950 -0.202 0.000 2.601 238 F HA 0.827 5.377 4.527 0.038 0.000 0.309 238 F C -0.585 175.157 175.800 -0.097 0.000 1.089 238 F CA -1.209 56.705 58.000 -0.143 0.000 0.940 238 F CB 1.877 40.900 39.000 0.038 0.000 1.273 238 F HN 0.351 nan 8.300 nan 0.000 0.450 239 S N 3.084 118.832 115.700 0.080 0.000 2.451 239 S HA 0.589 5.082 4.470 0.038 0.000 0.301 239 S C -1.081 173.599 174.600 0.132 0.000 1.116 239 S CA -0.611 57.612 58.200 0.039 0.000 1.093 239 S CB 1.486 64.718 63.200 0.053 0.000 1.017 239 S HN 0.774 nan 8.310 nan 0.000 0.482 240 L N 5.310 126.610 121.223 0.128 0.000 2.281 240 L HA 0.453 4.816 4.340 0.038 0.000 0.285 240 L C -0.668 176.239 176.870 0.063 0.000 1.074 240 L CA -0.032 54.868 54.840 0.100 0.000 0.817 240 L CB 0.169 42.303 42.059 0.125 0.000 1.168 240 L HN 0.505 nan 8.230 nan 0.000 0.434 241 I N 5.851 126.432 120.570 0.018 0.000 2.329 241 I HA 0.085 4.278 4.170 0.038 0.000 0.295 241 I C 1.240 177.383 176.117 0.044 0.000 1.109 241 I CA 0.211 61.536 61.300 0.043 0.000 1.297 241 I CB 0.274 38.288 38.000 0.023 0.000 1.433 241 I HN 0.824 nan 8.210 nan 0.000 0.509 242 T N 1.867 116.456 114.554 0.058 0.000 3.044 242 T HA 0.117 4.490 4.350 0.038 0.000 0.250 242 T C 0.526 175.240 174.700 0.023 0.000 1.081 242 T CA -0.152 61.972 62.100 0.039 0.000 1.040 242 T CB 0.119 69.014 68.868 0.046 0.000 0.962 242 T HN 0.643 nan 8.240 nan 0.000 0.506 243 N N 0.398 119.117 118.700 0.031 0.000 2.636 243 N HA 0.174 4.937 4.740 0.038 0.000 0.261 243 N C -1.916 173.603 175.510 0.016 0.000 1.195 243 N CA -0.834 52.218 53.050 0.002 0.000 0.902 243 N CB 1.459 39.922 38.487 -0.040 0.000 1.627 243 N HN 0.092 nan 8.380 nan 0.000 0.491 244 K N 1.070 121.471 120.400 0.001 0.000 2.312 244 K HA 0.243 4.586 4.320 0.038 0.000 0.287 244 K C 0.682 177.264 176.600 -0.030 0.000 1.062 244 K CA -0.722 55.565 56.287 0.001 0.000 0.934 244 K CB 1.309 33.808 32.500 -0.001 0.000 1.027 244 K HN 0.526 nan 8.250 nan 0.000 0.478 245 V N 1.213 121.113 119.914 -0.023 0.000 2.763 245 V HA 0.055 4.198 4.120 0.038 0.000 0.306 245 V C 0.475 176.529 176.094 -0.067 0.000 1.059 245 V CA -0.629 61.645 62.300 -0.043 0.000 1.138 245 V CB -0.015 31.797 31.823 -0.018 0.000 0.940 245 V HN 0.444 nan 8.190 nan 0.000 0.489 246 I N 5.936 126.454 120.570 -0.086 0.000 2.587 246 I HA 0.134 4.327 4.170 0.038 0.000 0.284 246 I C 0.668 176.707 176.117 -0.129 0.000 1.134 246 I CA 0.577 61.815 61.300 -0.104 0.000 1.410 246 I CB 0.506 38.441 38.000 -0.108 0.000 1.392 246 I HN 0.926 nan 8.210 nan 0.000 0.545 247 M N 5.438 124.955 119.600 -0.139 0.000 2.300 247 M HA 0.136 4.639 4.480 0.038 0.000 0.313 247 M C -0.635 175.535 176.300 -0.216 0.000 0.988 247 M CA 0.099 55.305 55.300 -0.157 0.000 1.012 247 M CB 0.568 33.105 32.600 -0.104 0.000 1.586 247 M HN 0.674 nan 8.290 nan 0.000 0.562 248 D N -1.227 119.031 120.400 -0.236 0.000 2.753 248 D HA 0.092 4.755 4.640 0.038 0.000 0.224 248 D C -0.432 175.717 176.300 -0.251 0.000 1.213 248 D CA -0.469 53.375 54.000 -0.259 0.000 0.833 248 D CB 0.392 41.133 40.800 -0.098 0.000 1.607 248 D HN 0.092 nan 8.370 nan 0.000 0.463 249 Y N 0.389 120.683 120.300 -0.010 0.000 2.421 249 Y HA -0.122 4.451 4.550 0.038 0.000 0.292 249 Y C 2.261 178.155 175.900 -0.009 0.000 1.136 249 Y CA 1.053 59.148 58.100 -0.009 0.000 1.255 249 Y CB 0.189 38.645 38.460 -0.007 0.000 0.991 249 Y HN 0.451 nan 8.280 nan 0.000 0.552 250 E N -0.266 120.000 120.200 0.110 0.000 2.435 250 E HA 0.003 4.376 4.350 0.038 0.000 0.195 250 E C 0.674 177.290 176.600 0.027 0.000 1.029 250 E CA 0.238 56.676 56.400 0.063 0.000 0.865 250 E CB -0.168 29.561 29.700 0.048 0.000 0.833 250 E HN 0.121 nan 8.360 nan 0.000 0.510 251 S N 0.604 116.307 115.700 0.006 0.000 2.565 251 S HA 0.253 4.746 4.470 0.038 0.000 0.276 251 S C 0.863 175.458 174.600 -0.008 0.000 1.326 251 S CA -0.516 57.676 58.200 -0.013 0.000 1.045 251 S CB 0.517 63.694 63.200 -0.039 0.000 0.918 251 S HN 0.221 nan 8.310 nan 0.000 0.505 252 L N 2.729 123.945 121.223 -0.011 0.000 2.607 252 L HA 0.295 4.658 4.340 0.038 0.000 0.228 252 L C 0.525 177.381 176.870 -0.023 0.000 1.123 252 L CA -0.035 54.799 54.840 -0.011 0.000 0.890 252 L CB -0.004 42.051 42.059 -0.007 0.000 1.103 252 L HN 0.501 nan 8.230 nan 0.000 0.468 253 E N 2.415 122.595 120.200 -0.034 0.000 2.349 253 E HA 0.312 4.685 4.350 0.038 0.000 0.262 253 E C -0.293 176.267 176.600 -0.066 0.000 1.088 253 E CA -0.092 56.278 56.400 -0.050 0.000 0.899 253 E CB 1.064 30.732 29.700 -0.055 0.000 1.044 253 E HN 0.147 nan 8.360 nan 0.000 0.420 254 K N -1.279 119.067 120.400 -0.090 0.000 2.527 254 K HA 0.725 5.068 4.320 0.038 0.000 0.260 254 K C -0.821 175.645 176.600 -0.223 0.000 0.937 254 K CA -1.092 55.117 56.287 -0.129 0.000 0.826 254 K CB 1.789 34.235 32.500 -0.089 0.000 1.359 254 K HN 0.368 nan 8.250 nan 0.000 0.434 255 A N 2.751 125.352 122.820 -0.365 0.000 2.531 255 A HA 0.153 4.497 4.320 0.038 0.000 0.236 255 A C -0.188 176.896 177.584 -0.832 0.000 1.062 255 A CA 0.099 51.709 52.037 -0.712 0.000 0.760 255 A CB -0.341 17.980 19.000 -1.131 0.000 0.995 255 A HN 0.974 nan 8.150 nan 0.000 0.501 256 N N 0.794 119.126 118.700 -0.614 0.000 2.405 256 N HA 0.116 4.879 4.740 0.038 0.000 0.274 256 N C -0.145 175.395 175.510 0.050 0.000 1.170 256 N CA -0.551 52.382 53.050 -0.195 0.000 0.848 256 N CB 0.891 39.336 38.487 -0.071 0.000 1.629 256 N HN 0.599 nan 8.380 nan 0.000 0.481 257 H N 0.574 119.757 119.070 0.188 0.000 2.462 257 H HA 0.064 4.643 4.556 0.038 0.000 0.292 257 H C 1.561 176.950 175.328 0.102 0.000 1.049 257 H CA 1.889 58.060 56.048 0.205 0.000 1.334 257 H CB 0.418 30.288 29.762 0.180 0.000 1.404 257 H HN 0.771 nan 8.280 nan 0.000 0.544 258 E N 0.294 120.517 120.200 0.038 0.000 2.077 258 E HA -0.246 4.127 4.350 0.038 0.000 0.193 258 E C 2.095 178.659 176.600 -0.060 0.000 0.989 258 E CA 1.373 57.760 56.400 -0.022 0.000 0.800 258 E CB 0.019 29.731 29.700 0.020 0.000 0.746 258 E HN 0.784 nan 8.360 nan 0.000 0.452 259 E N -0.048 120.121 120.200 -0.051 0.000 2.106 259 E HA -0.143 4.230 4.350 0.038 0.000 0.192 259 E C 2.037 178.600 176.600 -0.062 0.000 0.984 259 E CA 1.242 57.610 56.400 -0.054 0.000 0.806 259 E CB 0.023 29.687 29.700 -0.061 0.000 0.750 259 E HN 0.102 nan 8.360 nan 0.000 0.458 260 V N 1.506 121.371 119.914 -0.082 0.000 2.295 260 V HA -0.253 3.890 4.120 0.038 0.000 0.246 260 V C 2.520 178.545 176.094 -0.115 0.000 1.049 260 V CA 1.618 63.874 62.300 -0.073 0.000 1.024 260 V CB -0.475 31.331 31.823 -0.027 0.000 0.648 260 V HN 0.372 nan 8.190 nan 0.000 0.447 261 L N -0.024 121.072 121.223 -0.213 0.000 2.093 261 L HA -0.132 4.231 4.340 0.038 0.000 0.208 261 L C 2.658 179.487 176.870 -0.068 0.000 1.085 261 L CA 1.554 56.303 54.840 -0.153 0.000 0.755 261 L CB -0.739 41.218 42.059 -0.170 0.000 0.904 261 L HN 0.381 nan 8.230 nan 0.000 0.435 262 A N -0.182 122.604 122.820 -0.057 0.000 1.968 262 A HA -0.003 4.340 4.320 0.038 0.000 0.217 262 A C 2.492 180.066 177.584 -0.017 0.000 1.169 262 A CA 1.265 53.284 52.037 -0.029 0.000 0.638 262 A CB -0.429 18.556 19.000 -0.025 0.000 0.812 262 A HN 0.370 nan 8.150 nan 0.000 0.446 263 A N -0.320 122.490 122.820 -0.017 0.000 1.969 263 A HA 0.170 4.513 4.320 0.038 0.000 0.218 263 A C 2.312 179.902 177.584 0.009 0.000 1.169 263 A CA 1.686 53.722 52.037 -0.002 0.000 0.635 263 A CB -1.168 17.833 19.000 0.002 0.000 0.810 263 A HN 0.646 nan 8.150 nan 0.000 0.445 264 G N -0.453 108.350 108.800 0.005 0.000 2.418 264 G HA2 -0.218 3.765 3.960 0.038 0.000 0.217 264 G HA3 -0.218 3.765 3.960 0.038 0.000 0.217 264 G C 1.688 176.598 174.900 0.017 0.000 1.158 264 G CA 1.031 46.142 45.100 0.017 0.000 0.771 264 G HN 0.506 nan 8.290 nan 0.000 0.545 265 K N -0.365 120.037 120.400 0.004 0.000 2.103 265 K HA -0.065 4.278 4.320 0.038 0.000 0.204 265 K C 2.575 179.181 176.600 0.010 0.000 1.052 265 K CA 1.237 57.527 56.287 0.005 0.000 0.945 265 K CB -0.019 32.480 32.500 -0.002 0.000 0.722 265 K HN 0.305 nan 8.250 nan 0.000 0.443 266 Q N 0.608 120.413 119.800 0.009 0.000 2.079 266 Q HA -0.060 4.303 4.340 0.038 0.000 0.200 266 Q C 1.283 177.293 176.000 0.017 0.000 0.974 266 Q CA 1.754 57.563 55.803 0.010 0.000 0.840 266 Q CB -0.079 28.663 28.738 0.007 0.000 0.898 266 Q HN 0.247 nan 8.270 nan 0.000 0.430 267 A N -0.655 122.181 122.820 0.026 0.000 2.302 267 A HA 0.481 4.824 4.320 0.038 0.000 0.219 267 A C 1.772 179.386 177.584 0.049 0.000 1.243 267 A CA 0.682 52.741 52.037 0.037 0.000 0.856 267 A CB -0.492 18.535 19.000 0.045 0.000 0.893 267 A HN 0.446 nan 8.150 nan 0.000 0.491 268 A N -0.467 122.377 122.820 0.041 0.000 1.897 268 A HA -0.082 4.261 4.320 0.038 0.000 0.215 268 A C 2.034 179.648 177.584 0.050 0.000 1.181 268 A CA 1.589 53.656 52.037 0.050 0.000 0.620 268 A CB -0.338 18.683 19.000 0.034 0.000 0.821 268 A HN 0.436 nan 8.150 nan 0.000 0.443 269 Q N -0.020 119.799 119.800 0.032 0.000 2.124 269 Q HA -0.145 4.218 4.340 0.038 0.000 0.202 269 Q C 2.018 178.034 176.000 0.027 0.000 0.977 269 Q CA 2.014 57.831 55.803 0.023 0.000 0.850 269 Q CB -0.356 28.387 28.738 0.008 0.000 0.901 269 Q HN 0.765 nan 8.270 nan 0.000 0.429 270 K N 0.267 120.685 120.400 0.031 0.000 2.026 270 K HA -0.132 4.211 4.320 0.038 0.000 0.208 270 K C 1.827 178.482 176.600 0.091 0.000 1.048 270 K CA 1.089 57.398 56.287 0.035 0.000 0.929 270 K CB -0.179 32.342 32.500 0.034 0.000 0.713 270 K HN 0.156 nan 8.250 nan 0.000 0.439 271 L N 0.757 122.050 121.223 0.118 0.000 2.017 271 L HA -0.184 4.179 4.340 0.038 0.000 0.208 271 L C 2.643 179.623 176.870 0.182 0.000 1.073 271 L CA 1.648 56.605 54.840 0.195 0.000 0.745 271 L CB -0.558 41.636 42.059 0.225 0.000 0.894 271 L HN 0.377 nan 8.230 nan 0.000 0.432 272 E N 0.019 120.288 120.200 0.114 0.000 2.048 272 E HA -0.348 4.026 4.350 0.038 0.000 0.202 272 E C 2.272 178.905 176.600 0.054 0.000 1.021 272 E CA 1.944 58.389 56.400 0.075 0.000 0.825 272 E CB -0.091 29.635 29.700 0.044 0.000 0.756 272 E HN 0.401 nan 8.360 nan 0.000 0.454 273 Q N -0.732 119.095 119.800 0.045 0.000 2.084 273 Q HA -0.200 4.164 4.340 0.038 0.000 0.202 273 Q C 2.070 178.085 176.000 0.026 0.000 0.978 273 Q CA 1.593 57.402 55.803 0.010 0.000 0.844 273 Q CB -0.209 28.516 28.738 -0.023 0.000 0.898 273 Q HN 0.368 nan 8.270 nan 0.000 0.426 274 F N -0.009 119.896 119.950 -0.074 0.000 2.186 274 F HA -0.135 4.415 4.527 0.038 0.000 0.299 274 F C 1.789 177.549 175.800 -0.066 0.000 1.090 274 F CA 0.912 58.870 58.000 -0.069 0.000 1.307 274 F CB -0.170 38.803 39.000 -0.046 0.000 1.019 274 F HN -0.121 nan 8.300 nan 0.000 0.489 275 V N -0.368 119.460 119.914 -0.143 0.000 2.453 275 V HA -0.227 3.916 4.120 0.038 0.000 0.247 275 V C 2.367 178.353 176.094 -0.181 0.000 1.048 275 V CA 1.989 64.182 62.300 -0.179 0.000 1.049 275 V CB -0.664 31.198 31.823 0.064 0.000 0.672 275 V HN 0.380 nan 8.190 nan 0.000 0.457 276 S N 0.115 115.748 115.700 -0.113 0.000 2.383 276 S HA -0.068 4.425 4.470 0.038 0.000 0.227 276 S C 1.869 176.390 174.600 -0.131 0.000 1.026 276 S CA 1.377 59.521 58.200 -0.093 0.000 0.981 276 S CB -0.273 62.897 63.200 -0.051 0.000 0.818 276 S HN 0.516 nan 8.310 nan 0.000 0.472 277 I N 1.692 122.160 120.570 -0.169 0.000 2.315 277 I HA -0.100 4.093 4.170 0.038 0.000 0.248 277 I C 2.355 178.333 176.117 -0.232 0.000 1.117 277 I CA 0.707 61.908 61.300 -0.164 0.000 1.404 277 I CB -0.286 37.635 38.000 -0.131 0.000 1.071 277 I HN 0.262 nan 8.210 nan 0.000 0.419 278 L N 0.670 121.660 121.223 -0.389 0.000 2.079 278 L HA -0.243 4.120 4.340 0.038 0.000 0.210 278 L C 2.483 179.176 176.870 -0.296 0.000 1.081 278 L CA 1.929 56.490 54.840 -0.465 0.000 0.752 278 L CB -0.291 41.350 42.059 -0.695 0.000 0.896 278 L HN 0.294 nan 8.230 nan 0.000 0.433 279 M N -0.468 119.009 119.600 -0.204 0.000 2.296 279 M HA -0.118 4.385 4.480 0.038 0.000 0.265 279 M C 2.395 178.639 176.300 -0.095 0.000 1.064 279 M CA 1.424 56.650 55.300 -0.124 0.000 1.109 279 M CB -1.185 31.372 32.600 -0.072 0.000 1.396 279 M HN 0.379 nan 8.290 nan 0.000 0.430 280 A N 0.048 122.809 122.820 -0.099 0.000 2.019 280 A HA -0.091 4.252 4.320 0.038 0.000 0.219 280 A C 2.373 179.911 177.584 -0.078 0.000 1.164 280 A CA 1.873 53.865 52.037 -0.074 0.000 0.644 280 A CB -0.564 18.396 19.000 -0.068 0.000 0.805 280 A HN 0.498 nan 8.150 nan 0.000 0.449 281 S N -0.439 115.191 115.700 -0.117 0.000 2.436 281 S HA 0.152 4.645 4.470 0.038 0.000 0.228 281 S C 0.721 175.264 174.600 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