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 2ce3_1_E DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIITRA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.583 174.600 -0.028 0.000 1.055 15 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 15 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 16 L N 2.861 124.058 121.223 -0.043 0.000 1.997 16 L HA -0.125 4.215 4.340 0.001 0.000 0.227 16 L C 2.474 179.276 176.870 -0.113 0.000 1.087 16 L CA 3.287 58.084 54.840 -0.073 0.000 0.797 16 L CB -1.553 40.461 42.059 -0.075 0.000 0.902 16 L HN 1.027 nan 8.230 nan 0.000 0.441 17 T N -0.541 113.944 114.554 -0.114 0.000 2.565 17 T HA -0.286 4.064 4.350 0.001 0.000 0.265 17 T C 1.571 176.177 174.700 -0.156 0.000 1.082 17 T CA 1.836 63.831 62.100 -0.175 0.000 1.173 17 T CB -0.760 68.078 68.868 -0.049 0.000 0.864 17 T HN 0.455 nan 8.240 nan 0.000 0.425 18 D N 0.476 120.888 120.400 0.019 0.000 2.123 18 D HA -0.082 4.558 4.640 0.001 0.000 0.196 18 D C 2.406 178.732 176.300 0.044 0.000 0.992 18 D CA 1.389 55.456 54.000 0.112 0.000 0.833 18 D CB -0.671 40.175 40.800 0.077 0.000 0.954 18 D HN 0.384 nan 8.370 nan 0.000 0.455 19 S N 0.152 115.839 115.700 -0.021 0.000 2.383 19 S HA -0.155 4.315 4.470 0.001 0.000 0.229 19 S C 2.099 176.659 174.600 -0.067 0.000 1.030 19 S CA 1.618 59.798 58.200 -0.033 0.000 1.002 19 S CB -0.217 62.957 63.200 -0.043 0.000 0.829 19 S HN 0.211 nan 8.310 nan 0.000 0.467 20 V N -0.749 119.067 119.914 -0.164 0.000 2.788 20 V HA 0.089 4.209 4.120 0.001 0.000 0.251 20 V C 1.769 177.744 176.094 -0.198 0.000 1.068 20 V CA 1.161 63.332 62.300 -0.215 0.000 1.090 20 V CB -1.160 30.486 31.823 -0.295 0.000 0.710 20 V HN 0.644 nan 8.190 nan 0.000 0.467 21 Y N 0.785 121.028 120.300 -0.095 0.000 2.163 21 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 21 Y C 2.925 178.817 175.900 -0.014 0.000 1.136 21 Y CA 2.018 60.073 58.100 -0.076 0.000 1.147 21 Y CB -0.081 38.331 38.460 -0.081 0.000 0.987 21 Y HN 0.266 nan 8.280 nan 0.000 0.509 22 E N 0.521 120.803 120.200 0.137 0.000 2.038 22 E HA -0.275 4.075 4.350 0.001 0.000 0.195 22 E C 2.282 178.920 176.600 0.063 0.000 1.000 22 E CA 1.173 57.624 56.400 0.086 0.000 0.803 22 E CB -0.115 29.618 29.700 0.055 0.000 0.750 22 E HN 0.290 nan 8.360 nan 0.000 0.448 23 R N 0.112 120.631 120.500 0.031 0.000 2.091 23 R HA -0.146 4.194 4.340 0.001 0.000 0.238 23 R C 2.287 178.608 176.300 0.035 0.000 1.136 23 R CA 0.868 56.978 56.100 0.016 0.000 0.959 23 R CB -0.275 30.015 30.300 -0.017 0.000 0.856 23 R HN 0.115 nan 8.270 nan 0.000 0.437 24 L N 0.328 121.583 121.223 0.053 0.000 2.376 24 L HA -0.014 4.327 4.340 0.001 0.000 0.219 24 L C 1.703 178.655 176.870 0.137 0.000 1.133 24 L CA 1.285 56.183 54.840 0.097 0.000 0.816 24 L CB -0.355 41.785 42.059 0.136 0.000 0.933 24 L HN 0.308 nan 8.230 nan 0.000 0.449 25 L N -1.846 119.453 121.223 0.125 0.000 2.131 25 L HA -0.106 4.235 4.340 0.001 0.000 0.206 25 L C 2.099 179.021 176.870 0.087 0.000 1.087 25 L CA 0.790 55.701 54.840 0.119 0.000 0.767 25 L CB -0.017 42.105 42.059 0.104 0.000 0.917 25 L HN 0.197 nan 8.230 nan 0.000 0.441 26 S N -0.387 115.353 115.700 0.067 0.000 2.515 26 S HA -0.060 4.411 4.470 0.001 0.000 0.231 26 S C 1.266 175.896 174.600 0.050 0.000 0.987 26 S CA 0.551 58.781 58.200 0.050 0.000 0.936 26 S CB -0.062 63.160 63.200 0.037 0.000 0.766 26 S HN 0.370 nan 8.310 nan 0.000 0.528 27 E N 0.874 121.111 120.200 0.062 0.000 2.437 27 E HA 0.174 4.524 4.350 0.001 0.000 0.189 27 E C 0.076 176.724 176.600 0.079 0.000 1.054 27 E CA -0.125 56.312 56.400 0.062 0.000 0.874 27 E CB 0.023 29.759 29.700 0.059 0.000 1.011 27 E HN 0.368 nan 8.360 nan 0.000 0.474 28 R N 0.061 120.612 120.500 0.085 0.000 3.641 28 R HA -0.179 4.162 4.340 0.001 0.000 0.286 28 R C -0.240 176.135 176.300 0.125 0.000 1.153 28 R CA 0.559 56.714 56.100 0.092 0.000 0.775 28 R CB -2.131 28.213 30.300 0.073 0.000 1.215 28 R HN 0.165 nan 8.270 nan 0.000 0.474 29 I N 1.822 122.490 120.570 0.163 0.000 2.389 29 I HA 0.474 4.645 4.170 0.001 0.000 0.288 29 I C 0.705 176.997 176.117 0.292 0.000 0.999 29 I CA -0.969 60.470 61.300 0.233 0.000 1.129 29 I CB 1.383 39.536 38.000 0.256 0.000 1.288 29 I HN 0.089 nan 8.210 nan 0.000 0.444 30 I N 1.556 122.280 120.570 0.258 0.000 3.002 30 I HA 0.643 4.814 4.170 0.001 0.000 0.310 30 I C -1.675 174.576 176.117 0.223 0.000 1.087 30 I CA -0.728 60.745 61.300 0.288 0.000 1.017 30 I CB 2.545 40.645 38.000 0.167 0.000 1.226 30 I HN 0.231 nan 8.210 nan 0.000 0.443 31 F N 3.409 123.407 119.950 0.080 0.000 2.529 31 F HA 0.560 5.088 4.527 0.001 0.000 0.320 31 F C -0.654 175.152 175.800 0.011 0.000 1.118 31 F CA -0.742 57.301 58.000 0.071 0.000 0.915 31 F CB 2.129 41.133 39.000 0.008 0.000 1.161 31 F HN 0.320 nan 8.300 nan 0.000 0.445 32 L N 3.419 124.742 121.223 0.166 0.000 2.313 32 L HA 0.633 4.974 4.340 0.001 0.000 0.273 32 L C 0.294 177.259 176.870 0.157 0.000 1.028 32 L CA 0.122 55.037 54.840 0.124 0.000 0.871 32 L CB 0.807 42.920 42.059 0.090 0.000 1.242 32 L HN 0.691 nan 8.230 nan 0.000 0.434 33 G N 2.034 110.927 108.800 0.155 0.000 3.453 33 G HA2 0.416 4.377 3.960 0.001 0.000 0.263 33 G HA3 0.416 4.377 3.960 0.001 0.000 0.263 33 G C 0.054 175.017 174.900 0.105 0.000 1.060 33 G CA 0.631 45.836 45.100 0.174 0.000 0.793 33 G HN 0.750 nan 8.290 nan 0.000 0.532 34 S N -1.419 114.327 115.700 0.077 0.000 2.724 34 S HA 0.408 4.879 4.470 0.001 0.000 0.278 34 S C -1.150 173.480 174.600 0.050 0.000 1.190 34 S CA -0.812 57.421 58.200 0.055 0.000 0.860 34 S CB 1.469 64.693 63.200 0.040 0.000 1.206 34 S HN 0.006 nan 8.310 nan 0.000 0.507 35 E N 0.956 121.180 120.200 0.039 0.000 2.493 35 E HA 0.264 4.614 4.350 0.001 0.000 0.255 35 E C -0.531 176.092 176.600 0.039 0.000 0.999 35 E CA -0.158 56.265 56.400 0.038 0.000 0.934 35 E CB 0.352 30.069 29.700 0.030 0.000 0.940 35 E HN 0.442 nan 8.360 nan 0.000 0.473 36 V N 6.132 126.075 119.914 0.047 0.000 2.382 36 V HA -0.056 4.064 4.120 0.001 0.000 0.250 36 V C 0.366 176.483 176.094 0.038 0.000 1.069 36 V CA -0.227 62.101 62.300 0.047 0.000 1.130 36 V CB -1.312 30.545 31.823 0.057 0.000 1.165 36 V HN 0.564 nan 8.190 nan 0.000 0.483 37 N N 2.614 121.333 118.700 0.031 0.000 2.879 37 N HA 0.308 5.048 4.740 0.001 0.000 0.329 37 N C 0.551 176.076 175.510 0.025 0.000 1.337 37 N CA -0.960 52.106 53.050 0.026 0.000 0.844 37 N CB 0.544 39.043 38.487 0.020 0.000 1.236 37 N HN 0.131 nan 8.380 nan 0.000 0.601 38 D N -0.510 119.903 120.400 0.021 0.000 2.144 38 D HA -0.094 4.547 4.640 0.001 0.000 0.200 38 D C 1.191 177.502 176.300 0.019 0.000 0.978 38 D CA 1.280 55.292 54.000 0.020 0.000 0.833 38 D CB 0.080 40.891 40.800 0.017 0.000 0.961 38 D HN 0.575 nan 8.370 nan 0.000 0.470 39 E N 0.277 120.487 120.200 0.016 0.000 2.046 39 E HA -0.042 4.309 4.350 0.001 0.000 0.190 39 E C 2.160 178.768 176.600 0.014 0.000 0.982 39 E CA 0.202 56.610 56.400 0.013 0.000 0.800 39 E CB -0.093 29.614 29.700 0.010 0.000 0.756 39 E HN 0.119 nan 8.360 nan 0.000 0.449 40 I N 0.717 121.296 120.570 0.015 0.000 2.208 40 I HA -0.255 3.915 4.170 0.001 0.000 0.245 40 I C 2.193 178.324 176.117 0.023 0.000 1.097 40 I CA 1.413 62.722 61.300 0.015 0.000 1.363 40 I CB -1.373 36.638 38.000 0.018 0.000 1.051 40 I HN 0.093 nan 8.210 nan 0.000 0.413 41 A N 1.071 123.909 122.820 0.029 0.000 1.902 41 A HA -0.215 4.106 4.320 0.001 0.000 0.217 41 A C 2.088 179.691 177.584 0.032 0.000 1.181 41 A CA 1.780 53.839 52.037 0.037 0.000 0.623 41 A CB -0.608 18.415 19.000 0.039 0.000 0.818 41 A HN 0.430 nan 8.150 nan 0.000 0.443 42 N N -0.240 118.475 118.700 0.025 0.000 2.058 42 N HA -0.143 4.597 4.740 0.001 0.000 0.191 42 N C 1.797 177.319 175.510 0.020 0.000 1.037 42 N CA 1.493 54.556 53.050 0.022 0.000 0.848 42 N CB -0.486 38.012 38.487 0.018 0.000 1.021 42 N HN 0.392 nan 8.380 nan 0.000 0.422 43 R N 0.598 121.107 120.500 0.016 0.000 2.134 43 R HA -0.109 4.231 4.340 0.001 0.000 0.248 43 R C 2.076 178.386 176.300 0.018 0.000 1.143 43 R CA 0.936 57.044 56.100 0.012 0.000 0.957 43 R CB -0.789 29.511 30.300 0.000 0.000 0.867 43 R HN 0.158 nan 8.270 nan 0.000 0.441 44 L N -0.322 120.916 121.223 0.024 0.000 2.072 44 L HA -0.147 4.194 4.340 0.001 0.000 0.205 44 L C 1.974 178.865 176.870 0.036 0.000 1.079 44 L CA 1.558 56.419 54.840 0.034 0.000 0.752 44 L CB -0.675 41.411 42.059 0.044 0.000 0.906 44 L HN 0.283 nan 8.230 nan 0.000 0.436 45 C N -0.887 118.434 119.300 0.034 0.000 2.413 45 C HA -0.168 4.292 4.460 0.001 0.000 0.276 45 C C 2.970 177.975 174.990 0.025 0.000 1.236 45 C CA 0.642 59.678 59.018 0.030 0.000 1.735 45 C CB -1.514 26.243 27.740 0.027 0.000 2.031 45 C HN 0.688 nan 8.230 nan 0.000 0.474 46 A N 0.355 123.189 122.820 0.023 0.000 1.903 46 A HA -0.310 4.011 4.320 0.001 0.000 0.219 46 A C 2.093 179.693 177.584 0.026 0.000 1.191 46 A CA 2.193 54.243 52.037 0.022 0.000 0.638 46 A CB -0.738 18.274 19.000 0.020 0.000 0.823 46 A HN 0.799 nan 8.150 nan 0.000 0.451 47 Q N -0.803 119.015 119.800 0.031 0.000 2.079 47 Q HA -0.110 4.231 4.340 0.001 0.000 0.200 47 Q C 2.168 178.192 176.000 0.039 0.000 0.974 47 Q CA 1.504 57.331 55.803 0.039 0.000 0.840 47 Q CB -0.354 28.413 28.738 0.048 0.000 0.898 47 Q HN 0.759 nan 8.270 nan 0.000 0.430 48 I N 0.961 121.552 120.570 0.035 0.000 2.142 48 I HA -0.312 3.858 4.170 0.001 0.000 0.240 48 I C 2.315 178.445 176.117 0.022 0.000 1.078 48 I CA 1.172 62.489 61.300 0.029 0.000 1.343 48 I CB -0.381 37.634 38.000 0.024 0.000 1.046 48 I HN 0.148 nan 8.210 nan 0.000 0.405 49 L N -0.116 121.118 121.223 0.018 0.000 2.043 49 L HA -0.267 4.074 4.340 0.001 0.000 0.212 49 L C 2.601 179.482 176.870 0.018 0.000 1.075 49 L CA 1.206 56.055 54.840 0.014 0.000 0.752 49 L CB -0.677 41.390 42.059 0.013 0.000 0.891 49 L HN 0.309 nan 8.230 nan 0.000 0.432 50 L N -0.682 120.554 121.223 0.023 0.000 2.017 50 L HA -0.214 4.126 4.340 0.001 0.000 0.208 50 L C 2.309 179.195 176.870 0.026 0.000 1.073 50 L CA 1.755 56.609 54.840 0.024 0.000 0.745 50 L CB -0.380 41.696 42.059 0.029 0.000 0.894 50 L HN 0.030 nan 8.230 nan 0.000 0.432 51 L N -0.094 121.148 121.223 0.031 0.000 1.994 51 L HA -0.098 4.243 4.340 0.001 0.000 0.208 51 L C 2.748 179.633 176.870 0.025 0.000 1.071 51 L CA 2.004 56.864 54.840 0.033 0.000 0.745 51 L CB -1.825 40.259 42.059 0.041 0.000 0.892 51 L HN 0.353 nan 8.230 nan 0.000 0.431 52 A N -0.319 122.513 122.820 0.021 0.000 1.881 52 A HA -0.304 4.016 4.320 0.001 0.000 0.219 52 A C 2.424 180.015 177.584 0.013 0.000 1.215 52 A CA 2.632 54.677 52.037 0.014 0.000 0.648 52 A CB -1.193 17.811 19.000 0.008 0.000 0.832 52 A HN 0.429 nan 8.150 nan 0.000 0.455 53 A N -1.208 121.620 122.820 0.013 0.000 2.067 53 A HA -0.088 4.232 4.320 0.001 0.000 0.219 53 A C 1.914 179.506 177.584 0.014 0.000 1.158 53 A CA 1.575 53.619 52.037 0.012 0.000 0.661 53 A CB -0.393 18.614 19.000 0.012 0.000 0.801 53 A HN 0.698 nan 8.150 nan 0.000 0.452 54 E N -0.954 119.256 120.200 0.017 0.000 2.060 54 E HA -0.047 4.304 4.350 0.001 0.000 0.189 54 E C -0.206 176.404 176.600 0.017 0.000 0.974 54 E CA 0.772 57.183 56.400 0.018 0.000 0.808 54 E CB 0.225 29.938 29.700 0.022 0.000 0.768 54 E HN 0.463 nan 8.360 nan 0.000 0.453 55 D N -1.637 118.774 120.400 0.018 0.000 2.763 55 D HA 0.221 4.862 4.640 0.001 0.000 0.235 55 D C -0.738 175.571 176.300 0.015 0.000 1.334 55 D CA -0.191 53.819 54.000 0.016 0.000 0.950 55 D CB 1.741 42.552 40.800 0.018 0.000 1.433 55 D HN 0.016 nan 8.370 nan 0.000 0.580 56 A N 2.217 125.044 122.820 0.012 0.000 2.238 56 A HA 0.104 4.424 4.320 0.001 0.000 0.208 56 A C 1.074 178.663 177.584 0.009 0.000 1.177 56 A CA 0.773 52.815 52.037 0.009 0.000 0.804 56 A CB -0.030 18.973 19.000 0.006 0.000 0.823 56 A HN 0.433 nan 8.150 nan 0.000 0.482 57 S N -2.010 113.696 115.700 0.011 0.000 3.053 57 S HA 0.385 4.855 4.470 0.001 0.000 0.255 57 S C -0.201 174.408 174.600 0.015 0.000 0.976 57 S CA -0.527 57.679 58.200 0.010 0.000 1.159 57 S CB -0.013 63.192 63.200 0.009 0.000 1.110 57 S HN 0.229 nan 8.310 nan 0.000 0.633 58 K N 1.905 122.316 120.400 0.019 0.000 2.164 58 K HA 0.535 4.856 4.320 0.001 0.000 0.258 58 K C -0.927 175.690 176.600 0.029 0.000 0.951 58 K CA -0.517 55.785 56.287 0.025 0.000 0.844 58 K CB 0.768 33.285 32.500 0.028 0.000 1.099 58 K HN 0.052 nan 8.250 nan 0.000 0.435 59 D N 1.422 121.843 120.400 0.035 0.000 2.419 59 D HA 0.074 4.714 4.640 0.001 0.000 0.236 59 D C -0.124 176.207 176.300 0.051 0.000 1.165 59 D CA 0.456 54.481 54.000 0.041 0.000 0.882 59 D CB 0.479 41.311 40.800 0.054 0.000 1.201 59 D HN 0.288 nan 8.370 nan 0.000 0.443 60 I N 0.807 121.408 120.570 0.051 0.000 2.433 60 I HA 0.150 4.320 4.170 0.001 0.000 0.292 60 I C -0.241 175.924 176.117 0.079 0.000 1.001 60 I CA -0.597 60.742 61.300 0.064 0.000 1.119 60 I CB 1.634 39.663 38.000 0.048 0.000 1.289 60 I HN 0.052 nan 8.210 nan 0.000 0.438 61 S N 6.852 122.619 115.700 0.111 0.000 2.422 61 S HA 0.441 4.912 4.470 0.001 0.000 0.308 61 S C -0.551 174.087 174.600 0.063 0.000 1.097 61 S CA -0.488 57.790 58.200 0.130 0.000 1.099 61 S CB 1.187 64.493 63.200 0.178 0.000 0.976 61 S HN 0.369 nan 8.310 nan 0.000 0.471 62 L N 4.806 126.028 121.223 -0.002 0.000 2.265 62 L HA 0.508 4.848 4.340 0.001 0.000 0.289 62 L C -1.610 175.171 176.870 -0.149 0.000 1.033 62 L CA -0.518 54.303 54.840 -0.032 0.000 0.814 62 L CB -0.134 41.921 42.059 -0.007 0.000 1.203 62 L HN 0.572 nan 8.230 nan 0.000 0.423 63 Y N 5.707 125.855 120.300 -0.253 0.000 2.341 63 Y HA 0.529 5.079 4.550 0.001 0.000 0.340 63 Y C 0.002 175.760 175.900 -0.237 0.000 0.997 63 Y CA -0.217 57.677 58.100 -0.343 0.000 1.149 63 Y CB 1.217 39.152 38.460 -0.875 0.000 1.171 63 Y HN 0.470 nan 8.280 nan 0.000 0.494 64 I N 3.682 124.287 120.570 0.057 0.000 2.378 64 I HA 0.271 4.441 4.170 0.001 0.000 0.291 64 I C -0.491 175.697 176.117 0.119 0.000 0.992 64 I CA -0.444 60.905 61.300 0.081 0.000 1.154 64 I CB 1.273 39.311 38.000 0.063 0.000 1.315 64 I HN 0.557 nan 8.210 nan 0.000 0.448 65 N N 4.334 123.116 118.700 0.136 0.000 2.710 65 N HA 0.328 5.068 4.740 0.001 0.000 0.244 65 N C -1.639 173.937 175.510 0.109 0.000 1.321 65 N CA -0.213 52.916 53.050 0.131 0.000 0.758 65 N CB 1.145 39.731 38.487 0.164 0.000 1.284 65 N HN 0.514 nan 8.380 nan 0.000 0.530 66 S N 2.260 118.012 115.700 0.086 0.000 2.543 66 S HA 0.560 5.030 4.470 0.001 0.000 0.271 66 S C -2.663 171.972 174.600 0.059 0.000 1.148 66 S CA -1.030 57.214 58.200 0.074 0.000 0.914 66 S CB 1.520 64.768 63.200 0.081 0.000 1.096 66 S HN 0.198 nan 8.310 nan 0.000 0.471 67 P HA 0.262 nan 4.420 nan 0.000 0.258 67 P C 1.007 178.338 177.300 0.051 0.000 1.403 67 P CA 0.978 64.098 63.100 0.033 0.000 0.826 67 P CB -0.633 31.076 31.700 0.014 0.000 1.414 68 G N -0.850 107.990 108.800 0.067 0.000 2.601 68 G HA2 0.124 4.084 3.960 0.001 0.000 0.252 68 G HA3 0.124 4.084 3.960 0.001 0.000 0.252 68 G C 0.075 175.017 174.900 0.069 0.000 1.294 68 G CA -0.429 44.719 45.100 0.081 0.000 0.912 68 G HN 0.681 nan 8.290 nan 0.000 0.574 69 G N -2.097 106.746 108.800 0.072 0.000 2.441 69 G HA2 0.694 4.654 3.960 0.001 0.000 0.225 69 G HA3 0.694 4.654 3.960 0.001 0.000 0.225 69 G C 0.200 175.132 174.900 0.054 0.000 1.200 69 G CA 0.900 46.035 45.100 0.059 0.000 0.947 69 G HN 2.460 nan 8.290 nan 0.000 0.484 70 S N -0.310 115.415 115.700 0.043 0.000 2.572 70 S HA 0.369 4.840 4.470 0.001 0.000 0.279 70 S C 1.520 176.127 174.600 0.013 0.000 1.341 70 S CA -0.056 58.171 58.200 0.045 0.000 1.043 70 S CB 0.719 63.943 63.200 0.041 0.000 0.887 70 S HN 0.571 nan 8.310 nan 0.000 0.516 71 I N 2.395 122.970 120.570 0.007 0.000 2.286 71 I HA -0.140 4.030 4.170 0.001 0.000 0.248 71 I C 2.844 178.902 176.117 -0.098 0.000 1.115 71 I CA 1.134 62.364 61.300 -0.116 0.000 1.392 71 I CB -0.709 37.172 38.000 -0.197 0.000 1.065 71 I HN 0.791 nan 8.210 nan 0.000 0.418 72 S N 0.486 116.174 115.700 -0.020 0.000 2.351 72 S HA -0.220 4.251 4.470 0.001 0.000 0.220 72 S C 2.222 176.825 174.600 0.005 0.000 1.035 72 S CA 1.729 59.928 58.200 -0.002 0.000 1.031 72 S CB -0.232 62.987 63.200 0.031 0.000 0.928 72 S HN 0.521 nan 8.310 nan 0.000 0.433 73 A N 0.823 123.652 122.820 0.015 0.000 1.877 73 A HA 0.088 4.408 4.320 0.001 0.000 0.216 73 A C 2.334 179.941 177.584 0.037 0.000 1.186 73 A CA 1.877 53.930 52.037 0.028 0.000 0.620 73 A CB -1.572 17.446 19.000 0.030 0.000 0.822 73 A HN 0.595 nan 8.150 nan 0.000 0.443 74 G N -0.912 107.897 108.800 0.014 0.000 2.440 74 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 74 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 74 G C 1.479 176.412 174.900 0.054 0.000 1.154 74 G CA 1.622 46.735 45.100 0.022 0.000 0.767 74 G HN 0.404 nan 8.290 nan 0.000 0.552 75 M N 1.075 120.670 119.600 -0.008 0.000 2.319 75 M HA 0.327 4.808 4.480 0.001 0.000 0.265 75 M C 2.610 179.005 176.300 0.159 0.000 1.068 75 M CA 0.962 56.303 55.300 0.070 0.000 1.118 75 M CB -0.283 32.303 32.600 -0.023 0.000 1.395 75 M HN 0.243 nan 8.290 nan 0.000 0.435 76 A N -0.223 122.654 122.820 0.095 0.000 1.897 76 A HA -0.077 4.243 4.320 0.001 0.000 0.215 76 A C 2.137 179.778 177.584 0.095 0.000 1.181 76 A CA 1.485 53.569 52.037 0.080 0.000 0.620 76 A CB -0.882 18.149 19.000 0.051 0.000 0.821 76 A HN 0.500 nan 8.150 nan 0.000 0.443 77 I N -1.785 118.857 120.570 0.120 0.000 2.226 77 I HA -0.261 3.909 4.170 0.001 0.000 0.245 77 I C 2.468 178.688 176.117 0.171 0.000 1.100 77 I CA 1.688 63.063 61.300 0.126 0.000 1.374 77 I CB -0.414 37.668 38.000 0.135 0.000 1.057 77 I HN 0.538 nan 8.210 nan 0.000 0.413 78 Y N 2.000 122.385 120.300 0.141 0.000 2.145 78 Y HA -0.309 4.242 4.550 0.001 0.000 0.286 78 Y C 2.198 178.177 175.900 0.131 0.000 1.145 78 Y CA 1.695 59.909 58.100 0.189 0.000 1.148 78 Y CB -0.454 38.235 38.460 0.381 0.000 0.981 78 Y HN 0.185 nan 8.280 nan 0.000 0.507 79 D N -0.681 119.670 120.400 -0.081 0.000 2.123 79 D HA -0.164 4.476 4.640 0.001 0.000 0.196 79 D C 2.068 178.280 176.300 -0.147 0.000 0.992 79 D CA 2.111 56.009 54.000 -0.170 0.000 0.833 79 D CB -0.380 40.407 40.800 -0.021 0.000 0.954 79 D HN 0.419 nan 8.370 nan 0.000 0.455 80 T N 0.693 115.209 114.554 -0.064 0.000 2.788 80 T HA -0.098 4.252 4.350 0.001 0.000 0.268 80 T C 2.150 176.812 174.700 -0.063 0.000 1.044 80 T CA 0.807 62.882 62.100 -0.042 0.000 1.139 80 T CB -0.072 68.795 68.868 -0.001 0.000 0.867 80 T HN 0.157 nan 8.240 nan 0.000 0.454 81 M N 0.619 120.169 119.600 -0.084 0.000 2.117 81 M HA -0.082 4.398 4.480 0.001 0.000 0.262 81 M C 2.435 178.653 176.300 -0.136 0.000 1.065 81 M CA 1.279 56.529 55.300 -0.083 0.000 1.114 81 M CB -0.532 32.049 32.600 -0.032 0.000 1.361 81 M HN 0.107 nan 8.290 nan 0.000 0.408 82 V N 0.564 120.320 119.914 -0.263 0.000 2.307 82 V HA -0.272 3.848 4.120 0.001 0.000 0.245 82 V C 2.265 178.287 176.094 -0.119 0.000 1.045 82 V CA 1.670 63.840 62.300 -0.217 0.000 1.024 82 V CB -0.846 30.788 31.823 -0.315 0.000 0.651 82 V HN 0.500 nan 8.190 nan 0.000 0.449 83 L N 0.556 121.713 121.223 -0.109 0.000 2.051 83 L HA -0.117 4.223 4.340 0.001 0.000 0.214 83 L C 1.578 178.423 176.870 -0.042 0.000 1.076 83 L CA 1.363 56.167 54.840 -0.061 0.000 0.758 83 L CB -0.390 41.641 42.059 -0.047 0.000 0.890 83 L HN 0.396 nan 8.230 nan 0.000 0.433 84 A N -0.192 122.604 122.820 -0.041 0.000 2.491 84 A HA 0.220 4.541 4.320 0.001 0.000 0.261 84 A C -1.549 176.022 177.584 -0.022 0.000 1.101 84 A CA -1.034 50.989 52.037 -0.023 0.000 0.772 84 A CB 0.002 18.992 19.000 -0.017 0.000 1.043 84 A HN 0.223 nan 8.150 nan 0.000 0.501 85 P HA -0.107 nan 4.420 nan 0.000 0.215 85 P C 0.792 178.087 177.300 -0.008 0.000 1.157 85 P CA 1.267 64.361 63.100 -0.010 0.000 0.868 85 P CB -0.437 31.261 31.700 -0.005 0.000 0.788 86 C N -0.520 118.778 119.300 -0.004 0.000 2.705 86 C HA 0.252 4.712 4.460 0.001 0.000 0.382 86 C C 0.414 175.401 174.990 -0.005 0.000 1.322 86 C CA -1.389 57.629 59.018 0.000 0.000 2.290 86 C CB -0.672 27.073 27.740 0.009 0.000 2.650 86 C HN 0.145 nan 8.230 nan 0.000 0.695 87 D N 1.120 121.519 120.400 -0.003 0.000 2.383 87 D HA 0.347 4.988 4.640 0.001 0.000 0.252 87 D C -0.012 176.285 176.300 -0.006 0.000 1.166 87 D CA 0.460 54.454 54.000 -0.010 0.000 0.879 87 D CB 0.433 41.230 40.800 -0.006 0.000 1.164 87 D HN 0.517 nan 8.370 nan 0.000 0.462 88 I N 2.093 122.650 120.570 -0.022 0.000 2.307 88 I HA 0.288 4.459 4.170 0.001 0.000 0.289 88 I C 0.427 176.515 176.117 -0.048 0.000 1.021 88 I CA -0.676 60.612 61.300 -0.019 0.000 1.224 88 I CB 1.191 39.178 38.000 -0.021 0.000 1.376 88 I HN 0.283 nan 8.210 nan 0.000 0.470 89 A N 5.022 127.825 122.820 -0.027 0.000 2.362 89 A HA 0.580 4.900 4.320 0.001 0.000 0.276 89 A C 0.334 177.819 177.584 -0.165 0.000 1.153 89 A CA -0.322 51.665 52.037 -0.084 0.000 0.813 89 A CB 0.191 19.202 19.000 0.019 0.000 1.081 89 A HN 0.709 nan 8.150 nan 0.000 0.507 90 T N -0.016 114.370 114.554 -0.280 0.000 2.859 90 T HA 0.684 5.034 4.350 0.001 0.000 0.281 90 T C -0.893 173.557 174.700 -0.417 0.000 1.005 90 T CA -0.388 61.560 62.100 -0.254 0.000 1.025 90 T CB 0.719 69.485 68.868 -0.170 0.000 0.977 90 T HN 0.405 nan 8.240 nan 0.000 0.458 91 Y N 0.636 120.811 120.300 -0.207 0.000 2.346 91 Y HA 0.588 5.138 4.550 0.001 0.000 0.332 91 Y C 0.306 176.181 175.900 -0.042 0.000 0.985 91 Y CA -1.340 56.671 58.100 -0.148 0.000 1.112 91 Y CB 1.810 39.983 38.460 -0.479 0.000 1.170 91 Y HN 1.023 nan 8.280 nan 0.000 0.447 92 A N 4.784 127.699 122.820 0.159 0.000 2.350 92 A HA 0.306 4.627 4.320 0.001 0.000 0.293 92 A C 0.793 178.487 177.584 0.185 0.000 1.231 92 A CA -0.325 51.794 52.037 0.136 0.000 0.883 92 A CB 0.291 19.345 19.000 0.091 0.000 1.133 92 A HN 1.120 nan 8.150 nan 0.000 0.533 93 M N 3.080 122.792 119.600 0.188 0.000 2.257 93 M HA 0.211 4.691 4.480 0.001 0.000 0.260 93 M C 1.445 177.841 176.300 0.159 0.000 1.102 93 M CA 2.308 57.727 55.300 0.199 0.000 1.169 93 M CB 0.152 32.882 32.600 0.216 0.000 1.323 93 M HN 0.660 nan 8.290 nan 0.000 0.447 94 G N -0.148 108.734 108.800 0.137 0.000 2.561 94 G HA2 0.273 4.233 3.960 0.001 0.000 0.197 94 G HA3 0.273 4.233 3.960 0.001 0.000 0.197 94 G C -0.120 174.839 174.900 0.099 0.000 1.250 94 G CA -0.109 45.060 45.100 0.116 0.000 0.703 94 G HN 0.356 nan 8.290 nan 0.000 0.625 95 M N 1.207 120.857 119.600 0.084 0.000 2.393 95 M HA 0.802 5.282 4.480 0.001 0.000 0.316 95 M C -1.527 174.811 176.300 0.062 0.000 1.087 95 M CA -0.667 54.672 55.300 0.064 0.000 0.937 95 M CB 2.466 35.092 32.600 0.043 0.000 1.668 95 M HN 0.287 nan 8.290 nan 0.000 0.438 96 A N 4.104 126.951 122.820 0.045 0.000 2.483 96 A HA 0.889 5.210 4.320 0.001 0.000 0.308 96 A C -1.044 176.551 177.584 0.018 0.000 1.291 96 A CA -0.300 51.753 52.037 0.027 0.000 0.774 96 A CB 0.214 19.211 19.000 -0.006 0.000 1.134 96 A HN 1.116 nan 8.150 nan 0.000 0.471 97 A N 1.579 124.428 122.820 0.048 0.000 2.374 97 A HA 0.889 5.209 4.320 0.001 0.000 0.317 97 A C 0.790 178.436 177.584 0.104 0.000 1.094 97 A CA 0.329 52.406 52.037 0.066 0.000 0.765 97 A CB 0.805 19.831 19.000 0.044 0.000 1.268 97 A HN 1.837 nan 8.150 nan 0.000 0.438 98 S N -0.250 115.542 115.700 0.152 0.000 4.112 98 S HA -0.249 4.221 4.470 0.001 0.000 0.602 98 S C 1.571 176.273 174.600 0.170 0.000 1.939 98 S CA 1.635 59.942 58.200 0.178 0.000 4.230 98 S CB -0.979 62.327 63.200 0.176 0.000 0.245 98 S HN 0.859 nan 8.310 nan 0.000 0.530 99 M N 1.544 121.222 119.600 0.131 0.000 2.374 99 M HA 0.009 4.489 4.480 0.001 0.000 0.264 99 M C 2.290 178.706 176.300 0.193 0.000 1.067 99 M CA 1.812 57.202 55.300 0.149 0.000 1.103 99 M CB -2.056 30.576 32.600 0.054 0.000 1.402 99 M HN 0.708 nan 8.290 nan 0.000 0.444 100 G N 0.221 109.104 108.800 0.138 0.000 2.418 100 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 100 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 100 G C 1.532 176.493 174.900 0.102 0.000 1.158 100 G CA 0.739 45.906 45.100 0.111 0.000 0.771 100 G HN 0.482 nan 8.290 nan 0.000 0.545 101 E N 0.304 120.564 120.200 0.101 0.000 2.047 101 E HA -0.152 4.199 4.350 0.001 0.000 0.191 101 E C 2.146 178.847 176.600 0.168 0.000 0.987 101 E CA 0.753 57.185 56.400 0.052 0.000 0.799 101 E CB -0.448 29.244 29.700 -0.014 0.000 0.752 101 E HN 0.365 nan 8.360 nan 0.000 0.449 102 F N 1.290 121.303 119.950 0.105 0.000 2.126 102 F HA -0.174 4.353 4.527 0.001 0.000 0.299 102 F C 2.250 178.101 175.800 0.085 0.000 1.096 102 F CA 1.398 59.488 58.000 0.151 0.000 1.255 102 F CB -0.110 38.957 39.000 0.111 0.000 0.997 102 F HN -0.003 nan 8.300 nan 0.000 0.479 103 L N -0.742 120.624 121.223 0.239 0.000 2.131 103 L HA -0.136 4.204 4.340 0.001 0.000 0.206 103 L C 2.331 179.171 176.870 -0.050 0.000 1.087 103 L CA 0.520 55.427 54.840 0.113 0.000 0.767 103 L CB -0.719 41.450 42.059 0.183 0.000 0.917 103 L HN 0.261 nan 8.230 nan 0.000 0.441 104 L N 0.728 121.933 121.223 -0.030 0.000 1.971 104 L HA -0.222 4.118 4.340 0.001 0.000 0.215 104 L C 2.641 179.410 176.870 -0.168 0.000 1.072 104 L CA 2.261 57.055 54.840 -0.076 0.000 0.758 104 L CB -0.717 41.324 42.059 -0.030 0.000 0.889 104 L HN 0.155 nan 8.230 nan 0.000 0.433 105 A N -0.712 122.018 122.820 -0.150 0.000 2.076 105 A HA -0.071 4.249 4.320 0.001 0.000 0.220 105 A C 2.271 179.375 177.584 -0.800 0.000 1.160 105 A CA 1.568 53.451 52.037 -0.257 0.000 0.653 105 A CB -1.134 17.876 19.000 0.016 0.000 0.801 105 A HN 0.639 nan 8.150 nan 0.000 0.455 106 A N -0.311 121.952 122.820 -0.929 0.000 2.235 106 A HA 0.422 4.742 4.320 0.001 0.000 0.208 106 A C 1.423 178.662 177.584 -0.574 0.000 1.172 106 A CA 0.679 51.972 52.037 -1.239 0.000 0.786 106 A CB -0.946 17.641 19.000 -0.688 0.000 0.804 106 A HN 0.700 nan 8.150 nan 0.000 0.479 107 G N -0.655 107.903 108.800 -0.402 0.000 2.636 107 G HA2 0.370 4.331 3.960 0.001 0.000 0.246 107 G HA3 0.370 4.331 3.960 0.001 0.000 0.246 107 G C 0.085 174.844 174.900 -0.234 0.000 1.216 107 G CA 0.008 44.958 45.100 -0.251 0.000 0.854 107 G HN 0.176 nan 8.290 nan 0.000 0.572 108 T N 2.431 116.890 114.554 -0.159 0.000 2.866 108 T HA 0.038 4.389 4.350 0.001 0.000 0.293 108 T C 0.631 175.241 174.700 -0.150 0.000 1.005 108 T CA 0.160 62.186 62.100 -0.124 0.000 1.162 108 T CB 0.271 69.088 68.868 -0.083 0.000 0.968 108 T HN 0.258 nan 8.240 nan 0.000 0.530 109 K N 2.936 123.260 120.400 -0.127 0.000 2.430 109 K HA 0.192 4.513 4.320 0.001 0.000 0.280 109 K C 1.450 177.978 176.600 -0.119 0.000 1.063 109 K CA 0.854 57.063 56.287 -0.130 0.000 1.071 109 K CB 0.132 32.579 32.500 -0.088 0.000 0.899 109 K HN 1.017 nan 8.250 nan 0.000 0.473 110 G N 3.438 112.143 108.800 -0.158 0.000 2.307 110 G HA2 -0.252 3.708 3.960 0.001 0.000 0.210 110 G HA3 -0.252 3.708 3.960 0.001 0.000 0.210 110 G C 0.387 175.194 174.900 -0.155 0.000 1.005 110 G CA -0.278 44.757 45.100 -0.108 0.000 0.634 110 G HN 0.508 nan 8.290 nan 0.000 0.496 111 K N 0.905 121.152 120.400 -0.256 0.000 2.699 111 K HA 0.315 4.635 4.320 0.001 0.000 0.210 111 K C 0.250 176.472 176.600 -0.630 0.000 1.076 111 K CA -0.328 55.717 56.287 -0.404 0.000 1.109 111 K CB 0.583 33.005 32.500 -0.131 0.000 0.862 111 K HN 0.298 nan 8.250 nan 0.000 0.470 112 R N 0.742 120.852 120.500 -0.650 0.000 2.338 112 R HA 0.362 4.702 4.340 0.001 0.000 0.317 112 R C -1.013 174.931 176.300 -0.593 0.000 0.968 112 R CA -0.583 55.203 56.100 -0.523 0.000 0.849 112 R CB 0.772 30.881 30.300 -0.320 0.000 1.128 112 R HN 0.008 nan 8.270 nan 0.000 0.448 113 Y N 0.410 120.562 120.300 -0.247 0.000 2.485 113 Y HA 0.637 5.187 4.550 0.001 0.000 0.345 113 Y C -0.003 175.881 175.900 -0.028 0.000 0.998 113 Y CA -1.108 56.918 58.100 -0.123 0.000 1.059 113 Y CB 2.269 40.612 38.460 -0.194 0.000 1.234 113 Y HN 0.626 nan 8.280 nan 0.000 0.461 114 A N 3.389 126.330 122.820 0.202 0.000 2.342 114 A HA 0.756 5.077 4.320 0.001 0.000 0.323 114 A C -1.020 176.673 177.584 0.183 0.000 1.125 114 A CA -0.756 51.380 52.037 0.164 0.000 0.785 114 A CB 0.697 19.762 19.000 0.109 0.000 1.221 114 A HN 0.768 nan 8.150 nan 0.000 0.463 115 L N 2.479 123.807 121.223 0.175 0.000 2.418 115 L HA 0.242 4.582 4.340 0.001 0.000 0.265 115 L C -1.436 175.480 176.870 0.077 0.000 1.143 115 L CA -1.691 53.236 54.840 0.144 0.000 0.809 115 L CB 0.899 43.057 42.059 0.165 0.000 1.124 115 L HN 0.508 nan 8.230 nan 0.000 0.456 116 P HA -0.148 nan 4.420 nan 0.000 0.217 116 P C 0.498 177.606 177.300 -0.320 0.000 1.148 116 P CA 1.598 64.581 63.100 -0.196 0.000 0.828 116 P CB 0.143 31.645 31.700 -0.331 0.000 0.783 117 H N -2.325 116.805 119.070 0.101 0.000 2.592 117 H HA 0.475 5.032 4.556 0.001 0.000 0.279 117 H C 0.635 176.031 175.328 0.114 0.000 1.089 117 H CA -0.438 55.672 56.048 0.104 0.000 1.150 117 H CB -0.154 29.658 29.762 0.084 0.000 1.575 117 H HN 0.047 nan 8.280 nan 0.000 0.547 118 A N 1.418 124.346 122.820 0.180 0.000 2.507 118 A HA 0.276 4.597 4.320 0.001 0.000 0.235 118 A C 0.314 178.001 177.584 0.172 0.000 1.070 118 A CA 0.040 52.172 52.037 0.157 0.000 0.768 118 A CB 0.281 19.361 19.000 0.134 0.000 1.011 118 A HN 0.469 nan 8.150 nan 0.000 0.502 119 R N 0.747 121.344 120.500 0.160 0.000 2.599 119 R HA 0.528 4.868 4.340 0.001 0.000 0.295 119 R C -1.168 175.222 176.300 0.151 0.000 0.963 119 R CA -0.719 55.512 56.100 0.217 0.000 0.883 119 R CB 1.636 32.059 30.300 0.204 0.000 1.171 119 R HN 0.582 nan 8.270 nan 0.000 0.450 120 I N 4.496 125.173 120.570 0.178 0.000 2.355 120 I HA 0.302 4.472 4.170 0.001 0.000 0.288 120 I C -0.654 175.563 176.117 0.167 0.000 0.999 120 I CA -0.750 60.553 61.300 0.006 0.000 1.163 120 I CB 1.236 39.014 38.000 -0.371 0.000 1.316 120 I HN 0.406 nan 8.210 nan 0.000 0.454 121 L N 6.800 128.084 121.223 0.101 0.000 2.313 121 L HA 0.514 4.854 4.340 0.001 0.000 0.283 121 L C 0.107 177.073 176.870 0.160 0.000 1.013 121 L CA -0.025 54.916 54.840 0.169 0.000 0.816 121 L CB 1.615 43.737 42.059 0.105 0.000 1.236 121 L HN 0.464 nan 8.230 nan 0.000 0.419 122 M N 2.948 122.694 119.600 0.242 0.000 2.367 122 M HA 0.414 4.895 4.480 0.001 0.000 0.339 122 M C -1.024 175.469 176.300 0.322 0.000 1.177 122 M CA -0.471 55.002 55.300 0.288 0.000 1.068 122 M CB 1.356 34.172 32.600 0.361 0.000 1.602 122 M HN 0.513 nan 8.290 nan 0.000 0.457 123 H N 0.884 120.067 119.070 0.188 0.000 3.087 123 H HA 0.226 4.782 4.556 0.000 0.000 0.348 123 H C -1.297 174.140 175.328 0.181 0.000 1.092 123 H CA -0.709 55.432 56.048 0.156 0.000 1.285 123 H CB 1.351 31.180 29.762 0.111 0.000 1.875 123 H HN 0.558 nan 8.280 nan 0.000 0.512 124 Q N 6.112 125.775 119.800 -0.229 0.000 2.242 124 Q HA 0.182 4.523 4.340 0.001 0.000 0.284 124 Q C -2.154 173.565 176.000 -0.467 0.000 1.130 124 Q CA -0.875 54.819 55.803 -0.182 0.000 0.940 124 Q CB 0.575 29.284 28.738 -0.049 0.000 1.146 124 Q HN 0.490 nan 8.270 nan 0.000 0.388 137 A N 1.312 124.135 122.820 0.005 0.000 1.927 137 A HA -0.157 4.163 4.320 0.001 0.000 0.220 137 A C 2.143 179.738 177.584 0.018 0.000 1.185 137 A CA 2.714 54.758 52.037 0.011 0.000 0.639 137 A CB -1.047 17.959 19.000 0.010 0.000 0.820 137 A HN 0.573 nan 8.150 nan 0.000 0.451 138 I N -0.836 119.743 120.570 0.016 0.000 2.716 138 I HA -0.188 3.982 4.170 0.001 0.000 0.259 138 I C 2.652 178.787 176.117 0.030 0.000 1.172 138 I CA 0.780 62.092 61.300 0.021 0.000 1.478 138 I CB -0.113 37.896 38.000 0.015 0.000 1.104 138 I HN 0.410 nan 8.210 nan 0.000 0.439 139 Q N 0.247 120.062 119.800 0.025 0.000 2.079 139 Q HA -0.163 4.178 4.340 0.001 0.000 0.200 139 Q C 2.465 178.507 176.000 0.070 0.000 0.974 139 Q CA 1.610 57.434 55.803 0.035 0.000 0.840 139 Q CB -0.271 28.470 28.738 0.006 0.000 0.898 139 Q HN 0.571 nan 8.270 nan 0.000 0.430 140 A N 1.498 124.351 122.820 0.054 0.000 1.902 140 A HA -0.241 4.080 4.320 0.001 0.000 0.217 140 A C 1.856 179.510 177.584 0.116 0.000 1.181 140 A CA 1.522 53.612 52.037 0.088 0.000 0.623 140 A CB -0.451 18.578 19.000 0.050 0.000 0.818 140 A HN 0.333 nan 8.150 nan 0.000 0.443 141 E N -0.362 119.880 120.200 0.070 0.000 2.049 141 E HA -0.274 4.076 4.350 0.001 0.000 0.198 141 E C 2.345 178.978 176.600 0.055 0.000 1.007 141 E CA 1.687 58.119 56.400 0.053 0.000 0.809 141 E CB -0.246 29.474 29.700 0.034 0.000 0.749 141 E HN 0.739 nan 8.360 nan 0.000 0.450 142 Q N -0.165 119.674 119.800 0.065 0.000 2.030 142 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 142 Q C 2.111 178.151 176.000 0.067 0.000 0.986 142 Q CA 1.536 57.373 55.803 0.056 0.000 0.843 142 Q CB -0.315 28.459 28.738 0.060 0.000 0.904 142 Q HN 0.234 nan 8.270 nan 0.000 0.420 143 F N 1.224 121.155 119.950 -0.033 0.000 2.065 143 F HA -0.280 4.248 4.527 0.000 0.000 0.298 143 F C 2.264 178.032 175.800 -0.053 0.000 1.112 143 F CA 1.544 59.515 58.000 -0.048 0.000 1.212 143 F CB -0.693 38.281 39.000 -0.043 0.000 0.975 143 F HN 0.045 nan 8.300 nan 0.000 0.476 144 A N -0.257 122.563 122.820 -0.001 0.000 1.927 144 A HA -0.211 4.109 4.320 0.001 0.000 0.220 144 A C 2.373 179.872 177.584 -0.143 0.000 1.185 144 A CA 2.344 54.333 52.037 -0.079 0.000 0.639 144 A CB -1.486 17.529 19.000 0.025 0.000 0.820 144 A HN 0.317 nan 8.150 nan 0.000 0.451 145 V N -0.527 119.328 119.914 -0.099 0.000 2.237 145 V HA -0.247 3.873 4.120 0.001 0.000 0.245 145 V C 2.383 178.383 176.094 -0.157 0.000 1.046 145 V CA 2.080 64.325 62.300 -0.091 0.000 1.007 145 V CB -0.553 31.242 31.823 -0.047 0.000 0.638 145 V HN 0.619 nan 8.190 nan 0.000 0.445 146 I N -0.374 120.072 120.570 -0.207 0.000 2.361 146 I HA -0.238 3.933 4.170 0.001 0.000 0.251 146 I C 2.582 178.454 176.117 -0.408 0.000 1.133 146 I CA 1.583 62.729 61.300 -0.257 0.000 1.413 146 I CB -0.213 37.664 38.000 -0.205 0.000 1.073 146 I HN 0.244 nan 8.210 nan 0.000 0.424 147 K N 0.887 120.927 120.400 -0.600 0.000 2.097 147 K HA -0.259 4.061 4.320 0.001 0.000 0.205 147 K C 2.211 178.505 176.600 -0.510 0.000 1.050 147 K CA 1.493 57.336 56.287 -0.739 0.000 0.938 147 K CB -0.057 31.898 32.500 -0.909 0.000 0.718 147 K HN 0.226 nan 8.250 nan 0.000 0.442 148 K N 0.504 120.747 120.400 -0.262 0.000 2.057 148 K HA -0.118 4.202 4.320 0.001 0.000 0.206 148 K C 1.905 178.466 176.600 -0.064 0.000 1.050 148 K CA 1.100 57.348 56.287 -0.066 0.000 0.935 148 K CB 0.108 32.591 32.500 -0.028 0.000 0.715 148 K HN 0.050 nan 8.250 nan 0.000 0.439 149 E N 0.645 120.773 120.200 -0.120 0.000 2.153 149 E HA -0.202 4.148 4.350 0.001 0.000 0.194 149 E C 1.800 178.337 176.600 -0.105 0.000 0.988 149 E CA 0.876 57.223 56.400 -0.089 0.000 0.811 149 E CB -0.039 29.612 29.700 -0.082 0.000 0.746 149 E HN 0.379 nan 8.360 nan 0.000 0.466 150 M N -0.552 118.911 119.600 -0.228 0.000 2.156 150 M HA -0.118 4.363 4.480 0.001 0.000 0.264 150 M C 1.716 178.005 176.300 -0.019 0.000 1.067 150 M CA 1.113 56.256 55.300 -0.263 0.000 1.131 150 M CB -0.327 31.930 32.600 -0.571 0.000 1.368 150 M HN -0.028 nan 8.290 nan 0.000 0.416 151 F N 0.623 120.548 119.950 -0.043 0.000 2.171 151 F HA -0.141 4.387 4.527 0.001 0.000 0.300 151 F C 2.747 178.517 175.800 -0.049 0.000 1.090 151 F CA 1.383 59.376 58.000 -0.013 0.000 1.293 151 F CB -1.124 37.858 39.000 -0.030 0.000 1.013 151 F HN 0.265 nan 8.300 nan 0.000 0.486 152 R N 0.405 120.968 120.500 0.104 0.000 2.092 152 R HA -0.126 4.214 4.340 0.001 0.000 0.231 152 R C 2.065 178.276 176.300 -0.148 0.000 1.119 152 R CA 1.237 57.329 56.100 -0.014 0.000 0.970 152 R CB -0.374 29.911 30.300 -0.025 0.000 0.864 152 R HN 0.302 nan 8.270 nan 0.000 0.440 153 L N 0.087 121.181 121.223 -0.214 0.000 2.179 153 L HA -0.047 4.294 4.340 0.001 0.000 0.208 153 L C 2.165 178.378 176.870 -1.095 0.000 1.096 153 L CA 1.069 55.491 54.840 -0.696 0.000 0.779 153 L CB -0.455 41.200 42.059 -0.673 0.000 0.922 153 L HN 0.333 nan 8.230 nan 0.000 0.443 154 N N -0.144 118.342 118.700 -0.356 0.000 2.104 154 N HA -0.213 4.528 4.740 0.001 0.000 0.190 154 N C 1.923 177.367 175.510 -0.110 0.000 1.024 154 N CA 1.039 54.031 53.050 -0.096 0.000 0.853 154 N CB 0.024 38.674 38.487 0.272 0.000 1.008 154 N HN 0.333 nan 8.380 nan 0.000 0.424 155 A N 1.095 123.848 122.820 -0.113 0.000 1.841 155 A HA -0.237 4.083 4.320 0.001 0.000 0.216 155 A C 2.013 179.493 177.584 -0.175 0.000 1.199 155 A CA 1.767 53.727 52.037 -0.127 0.000 0.621 155 A CB -0.954 17.988 19.000 -0.098 0.000 0.835 155 A HN 0.351 nan 8.150 nan 0.000 0.445 156 E N -0.999 119.056 120.200 -0.242 0.000 2.114 156 E HA -0.209 4.141 4.350 0.001 0.000 0.199 156 E C 1.607 178.157 176.600 -0.084 0.000 1.008 156 E CA 1.814 58.093 56.400 -0.202 0.000 0.810 156 E CB -0.337 29.190 29.700 -0.288 0.000 0.739 156 E HN 0.590 nan 8.360 nan 0.000 0.456 157 F N -0.396 119.459 119.950 -0.159 0.000 2.186 157 F HA -0.061 4.466 4.527 0.001 0.000 0.299 157 F C 2.563 178.235 175.800 -0.213 0.000 1.090 157 F CA 1.634 59.518 58.000 -0.193 0.000 1.307 157 F CB -1.129 37.721 39.000 -0.249 0.000 1.019 157 F HN 0.174 nan 8.300 nan 0.000 0.489 158 T N -4.551 109.961 114.554 -0.070 0.000 3.001 158 T HA 0.457 4.807 4.350 0.001 0.000 0.251 158 T C 1.764 176.291 174.700 -0.289 0.000 1.040 158 T CA 0.566 62.510 62.100 -0.259 0.000 0.985 158 T CB 0.362 68.958 68.868 -0.452 0.000 1.011 158 T HN 0.394 nan 8.240 nan 0.000 0.509 159 G N 1.232 109.906 108.800 -0.209 0.000 2.176 159 G HA2 -0.228 3.732 3.960 0.001 0.000 0.253 159 G HA3 -0.228 3.732 3.960 0.001 0.000 0.253 159 G C 0.044 174.807 174.900 -0.228 0.000 0.979 159 G CA -0.060 44.923 45.100 -0.195 0.000 0.641 159 G HN 0.611 nan 8.290 nan 0.000 0.530 160 Q N 0.716 120.338 119.800 -0.296 0.000 2.368 160 Q HA 0.444 4.784 4.340 0.001 0.000 0.237 160 Q C -2.252 173.637 176.000 -0.185 0.000 0.987 160 Q CA -1.495 54.124 55.803 -0.306 0.000 0.896 160 Q CB 0.425 28.889 28.738 -0.456 0.000 1.241 160 Q HN 0.274 nan 8.270 nan 0.000 0.485 161 P HA 0.167 nan 4.420 nan 0.000 0.275 161 P C 0.615 177.859 177.300 -0.093 0.000 1.228 161 P CA -0.091 62.946 63.100 -0.105 0.000 0.786 161 P CB 0.550 32.197 31.700 -0.088 0.000 0.927 162 I N 1.066 121.585 120.570 -0.084 0.000 2.315 162 I HA -0.307 3.863 4.170 0.001 0.000 0.251 162 I C 1.859 177.899 176.117 -0.127 0.000 1.125 162 I CA 1.659 62.904 61.300 -0.092 0.000 1.392 162 I CB -0.457 37.499 38.000 -0.073 0.000 1.065 162 I HN 0.484 nan 8.210 nan 0.000 0.424 163 E N 0.475 120.616 120.200 -0.098 0.000 2.049 163 E HA -0.242 4.108 4.350 0.001 0.000 0.198 163 E C 2.381 178.937 176.600 -0.073 0.000 1.007 163 E CA 1.146 57.493 56.400 -0.090 0.000 0.809 163 E CB -0.126 29.538 29.700 -0.061 0.000 0.749 163 E HN 0.289 nan 8.360 nan 0.000 0.450 164 R N 0.446 120.921 120.500 -0.042 0.000 2.080 164 R HA -0.154 4.186 4.340 0.001 0.000 0.236 164 R C 2.321 178.663 176.300 0.070 0.000 1.137 164 R CA 1.153 57.269 56.100 0.027 0.000 0.943 164 R CB -0.565 29.747 30.300 0.020 0.000 0.846 164 R HN 0.255 nan 8.270 nan 0.000 0.431 165 I N 1.213 121.800 120.570 0.030 0.000 2.151 165 I HA -0.271 3.899 4.170 0.001 0.000 0.243 165 I C 2.136 178.180 176.117 -0.121 0.000 1.080 165 I CA 1.596 62.930 61.300 0.057 0.000 1.339 165 I CB -1.189 36.831 38.000 0.032 0.000 1.039 165 I HN 0.266 nan 8.210 nan 0.000 0.409 166 E N 1.037 121.008 120.200 -0.381 0.000 2.051 166 E HA -0.175 4.175 4.350 0.001 0.000 0.192 166 E C 2.334 178.820 176.600 -0.189 0.000 0.991 166 E CA 1.471 57.534 56.400 -0.561 0.000 0.799 166 E CB -0.187 29.185 29.700 -0.547 0.000 0.748 166 E HN 0.514 nan 8.360 nan 0.000 0.449 167 A N 1.485 124.250 122.820 -0.091 0.000 1.969 167 A HA -0.189 4.131 4.320 0.001 0.000 0.218 167 A C 1.653 179.260 177.584 0.039 0.000 1.169 167 A CA 1.547 53.575 52.037 -0.015 0.000 0.635 167 A CB -0.232 18.765 19.000 -0.006 0.000 0.810 167 A HN 0.078 nan 8.150 nan 0.000 0.445 168 D N -0.236 120.214 120.400 0.083 0.000 2.097 168 D HA -0.058 4.582 4.640 0.001 0.000 0.197 168 D C 2.289 178.679 176.300 0.149 0.000 0.984 168 D CA 1.506 55.585 54.000 0.133 0.000 0.826 168 D CB -0.389 40.555 40.800 0.240 0.000 0.973 168 D HN 0.323 nan 8.370 nan 0.000 0.460 169 S N 0.663 116.468 115.700 0.176 0.000 2.374 169 S HA -0.171 4.299 4.470 0.001 0.000 0.227 169 S C 1.450 176.150 174.600 0.166 0.000 1.037 169 S CA 1.150 59.482 58.200 0.220 0.000 1.024 169 S CB -0.216 63.172 63.200 0.312 0.000 0.861 169 S HN 0.223 nan 8.310 nan 0.000 0.456 170 D N 1.191 121.655 120.400 0.106 0.000 2.104 170 D HA -0.115 4.525 4.640 0.001 0.000 0.194 170 D C 1.976 178.335 176.300 0.098 0.000 0.994 170 D CA 1.021 55.073 54.000 0.086 0.000 0.830 170 D CB -0.193 40.635 40.800 0.047 0.000 0.959 170 D HN 0.567 nan 8.370 nan 0.000 0.452 171 R N 0.470 121.024 120.500 0.089 0.000 2.356 171 R HA 0.058 4.398 4.340 0.001 0.000 0.234 171 R C -0.450 175.912 176.300 0.104 0.000 0.929 171 R CA 0.052 56.201 56.100 0.081 0.000 1.084 171 R CB -0.105 30.226 30.300 0.052 0.000 1.105 171 R HN -0.191 nan 8.270 nan 0.000 0.515 172 D N 1.653 122.143 120.400 0.149 0.000 2.686 172 D HA -0.208 4.432 4.640 0.001 0.000 0.235 172 D C -0.537 175.850 176.300 0.145 0.000 1.160 172 D CA 0.993 55.102 54.000 0.183 0.000 0.645 172 D CB -0.662 40.244 40.800 0.176 0.000 1.039 172 D HN 0.519 nan 8.370 nan 0.000 0.423 173 R N 0.846 121.396 120.500 0.083 0.000 2.623 173 R HA 0.194 4.534 4.340 0.001 0.000 0.271 173 R C 0.527 176.783 176.300 -0.073 0.000 1.043 173 R CA 0.013 56.064 56.100 -0.081 0.000 1.083 173 R CB 0.491 30.661 30.300 -0.217 0.000 0.974 173 R HN 0.413 nan 8.270 nan 0.000 0.436 174 W N 4.269 125.326 121.300 -0.405 0.000 2.820 174 W HA 0.557 5.217 4.660 0.001 0.000 0.350 174 W C -2.092 174.084 176.519 -0.571 0.000 1.116 174 W CA -1.410 55.752 57.345 -0.305 0.000 1.146 174 W CB 0.597 29.985 29.460 -0.120 0.000 1.433 174 W HN 0.383 nan 8.180 nan 0.000 0.561 175 F N 1.309 121.231 119.950 -0.045 0.000 2.569 175 F HA 0.345 4.872 4.527 0.001 0.000 0.312 175 F C 0.988 176.769 175.800 -0.033 0.000 1.109 175 F CA -0.806 57.064 58.000 -0.217 0.000 0.919 175 F CB 2.104 41.041 39.000 -0.106 0.000 1.211 175 F HN 0.383 nan 8.300 nan 0.000 0.446 176 T N -0.708 113.863 114.554 0.027 0.000 2.726 176 T HA 0.424 4.775 4.350 0.001 0.000 0.294 176 T C 1.319 176.111 174.700 0.154 0.000 1.013 176 T CA -0.088 62.100 62.100 0.147 0.000 0.996 176 T CB 1.007 69.916 68.868 0.067 0.000 1.016 176 T HN 0.729 nan 8.240 nan 0.000 0.529 177 A N 1.259 124.152 122.820 0.121 0.000 1.859 177 A HA 0.027 4.347 4.320 0.001 0.000 0.218 177 A C 2.766 180.400 177.584 0.085 0.000 1.209 177 A CA 2.790 54.882 52.037 0.091 0.000 0.639 177 A CB -1.775 17.256 19.000 0.051 0.000 0.835 177 A HN 1.391 nan 8.150 nan 0.000 0.450 178 A N -0.307 122.551 122.820 0.064 0.000 1.869 178 A HA -0.289 4.031 4.320 0.001 0.000 0.218 178 A C 1.892 179.527 177.584 0.085 0.000 1.203 178 A CA 2.125 54.196 52.037 0.057 0.000 0.638 178 A CB -0.936 18.088 19.000 0.039 0.000 0.831 178 A HN 0.692 nan 8.150 nan 0.000 0.450 179 E N -0.427 119.840 120.200 0.112 0.000 2.118 179 E HA -0.142 4.208 4.350 0.001 0.000 0.195 179 E C 2.236 178.994 176.600 0.263 0.000 0.992 179 E CA 1.036 57.556 56.400 0.201 0.000 0.804 179 E CB -0.329 29.499 29.700 0.213 0.000 0.741 179 E HN 0.658 nan 8.360 nan 0.000 0.458 180 A N 1.142 124.086 122.820 0.207 0.000 1.930 180 A HA -0.122 4.198 4.320 0.001 0.000 0.217 180 A C 2.160 179.832 177.584 0.146 0.000 1.175 180 A CA 0.850 52.986 52.037 0.164 0.000 0.627 180 A CB -0.399 18.675 19.000 0.123 0.000 0.815 180 A HN 0.230 nan 8.150 nan 0.000 0.443 181 L N -0.126 121.145 121.223 0.080 0.000 2.093 181 L HA -0.094 4.247 4.340 0.001 0.000 0.208 181 L C 2.127 178.988 176.870 -0.014 0.000 1.085 181 L CA 2.625 57.472 54.840 0.011 0.000 0.755 181 L CB -0.558 41.501 42.059 -0.000 0.000 0.904 181 L HN 0.459 nan 8.230 nan 0.000 0.435 182 E N -1.348 118.870 120.200 0.031 0.000 2.051 182 E HA -0.295 4.055 4.350 0.001 0.000 0.192 182 E C 2.113 178.713 176.600 -0.000 0.000 0.991 182 E CA 1.684 58.099 56.400 0.025 0.000 0.799 182 E CB -0.472 29.274 29.700 0.077 0.000 0.748 182 E HN 0.620 nan 8.360 nan 0.000 0.449 183 Y N -1.075 119.133 120.300 -0.154 0.000 2.314 183 Y HA 0.049 4.600 4.550 0.001 0.000 0.293 183 Y C 1.400 177.021 175.900 -0.464 0.000 1.129 183 Y CA 1.772 59.686 58.100 -0.310 0.000 1.201 183 Y CB 0.568 38.724 38.460 -0.506 0.000 0.999 183 Y HN 0.181 nan 8.280 nan 0.000 0.541 184 G N -2.480 106.141 108.800 -0.298 0.000 2.173 184 G HA2 -0.240 3.721 3.960 0.001 0.000 0.142 184 G HA3 -0.240 3.721 3.960 0.001 0.000 0.142 184 G C 0.629 175.353 174.900 -0.295 0.000 1.019 184 G CA 0.053 44.965 45.100 -0.314 0.000 0.699 184 G HN 0.301 nan 8.290 nan 0.000 0.495 185 F N 0.764 120.658 119.950 -0.094 0.000 2.186 185 F HA 0.295 4.823 4.527 0.001 0.000 0.299 185 F C 1.817 177.525 175.800 -0.153 0.000 1.090 185 F CA 1.615 59.547 58.000 -0.113 0.000 1.307 185 F CB -0.194 38.722 39.000 -0.140 0.000 1.019 185 F HN 0.401 nan 8.300 nan 0.000 0.489 186 V N -3.924 115.999 119.914 0.014 0.000 3.155 186 V HA 0.458 4.578 4.120 0.001 0.000 0.313 186 V C -0.070 175.903 176.094 -0.201 0.000 1.162 186 V CA -0.829 61.410 62.300 -0.102 0.000 1.048 186 V CB 1.990 33.784 31.823 -0.048 0.000 1.092 186 V HN -0.007 nan 8.190 nan 0.000 0.447 187 D N -1.106 119.094 120.400 -0.333 0.000 2.423 187 D HA 0.203 4.844 4.640 0.001 0.000 0.212 187 D C -0.158 175.690 176.300 -0.754 0.000 1.060 187 D CA 0.652 54.325 54.000 -0.546 0.000 0.872 187 D CB 0.457 40.863 40.800 -0.657 0.000 1.012 187 D HN 0.719 nan 8.370 nan 0.000 0.503 188 H N 0.109 119.078 119.070 -0.167 0.000 2.894 188 H HA 0.388 4.945 4.556 0.001 0.000 0.367 188 H C -0.420 174.952 175.328 0.073 0.000 1.144 188 H CA -0.538 55.496 56.048 -0.024 0.000 1.180 188 H CB 2.289 32.080 29.762 0.049 0.000 1.758 188 H HN -0.163 nan 8.280 nan 0.000 0.541 189 I N 3.643 124.327 120.570 0.191 0.000 2.312 189 I HA 0.186 4.356 4.170 0.001 0.000 0.291 189 I C 0.330 176.563 176.117 0.193 0.000 1.031 189 I CA -0.207 61.193 61.300 0.165 0.000 1.293 189 I CB 0.788 38.842 38.000 0.091 0.000 1.403 189 I HN 0.310 nan 8.210 nan 0.000 0.484 190 I N 6.297 126.994 120.570 0.211 0.000 2.359 190 I HA 0.187 4.357 4.170 0.001 0.000 0.294 190 I C 1.185 177.359 176.117 0.096 0.000 0.987 190 I CA 0.103 61.496 61.300 0.154 0.000 1.225 190 I CB 1.672 39.748 38.000 0.127 0.000 1.366 190 I HN 0.788 nan 8.210 nan 0.000 0.466 191 T N 5.487 120.082 114.554 0.068 0.000 3.146 191 T HA 0.306 4.657 4.350 0.001 0.000 0.235 191 T C 0.925 175.649 174.700 0.041 0.000 0.985 191 T CA -0.086 62.045 62.100 0.053 0.000 1.265 191 T CB 0.085 68.979 68.868 0.044 0.000 0.946 191 T HN 0.486 nan 8.240 nan 0.000 0.418 192 R N 1.392 121.910 120.500 0.031 0.000 2.486 192 R HA 0.768 5.108 4.340 0.001 0.000 0.286 192 R C -0.019 176.284 176.300 0.005 0.000 0.999 192 R CA -0.442 55.669 56.100 0.017 0.000 0.993 192 R CB 1.439 31.749 30.300 0.016 0.000 1.084 192 R HN 0.591 nan 8.270 nan 0.000 0.487 193 A N 0.000 122.816 122.820 -0.007 0.000 2.254 193 A HA 0.000 4.320 4.320 0.001 0.000 0.244 193 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 193 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486