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 3gm0_1_A DATA FIRST_RESID 9 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SGYWSWIRQF PGNKLDYMGY DATA SEQUENCE ISYRGSTYYN PSLKSRISIT RDTSKNQVYL QLKSVSSEDT ATYYcSYFDS DATA SEQUENCE DDYAMEYWGQ GTSVTVSGGG GXXXXXSGGG GSQIVLTQSP AIMSASPGEK DATA SEQUENCE VTLTcSASSS VSSSHLYWYQ QKPGSSPKLW IYSTSNLASG VPARFSGSGS DATA SEQUENCE GTSYSLTISS MEAEDAASYF cHQWSSFPFT FGSGTKLEIK RA 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.470 176.600 -0.217 0.000 1.382 9 E CA 0.000 56.346 56.400 -0.091 0.000 0.976 9 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 10 V N 1.056 120.784 119.914 -0.310 0.000 2.789 10 V HA 0.467 4.633 4.120 0.077 0.000 0.300 10 V C -2.235 173.763 176.094 -0.160 0.000 1.184 10 V CA -0.047 62.046 62.300 -0.344 0.000 0.930 10 V CB 1.878 33.315 31.823 -0.644 0.000 1.041 10 V HN 0.282 nan 8.190 nan 0.000 0.430 11 Q N 5.902 125.669 119.800 -0.055 0.000 2.375 11 Q HA 0.815 5.201 4.340 0.077 0.000 0.271 11 Q C -1.452 174.572 176.000 0.040 0.000 1.074 11 Q CA -0.685 55.141 55.803 0.038 0.000 0.808 11 Q CB 2.986 31.750 28.738 0.043 0.000 1.327 11 Q HN 0.798 nan 8.270 nan 0.000 0.441 12 L N 0.852 122.122 121.223 0.079 0.000 2.388 12 L HA 0.652 5.039 4.340 0.077 0.000 0.264 12 L C -0.842 176.070 176.870 0.070 0.000 0.998 12 L CA -0.871 54.004 54.840 0.058 0.000 0.817 12 L CB 2.225 44.317 42.059 0.054 0.000 1.338 12 L HN 0.529 nan 8.230 nan 0.000 0.414 13 Q N 1.261 121.091 119.800 0.051 0.000 2.289 13 Q HA 0.399 4.786 4.340 0.077 0.000 0.270 13 Q C -1.613 174.432 176.000 0.076 0.000 1.038 13 Q CA -0.725 55.119 55.803 0.069 0.000 0.812 13 Q CB 2.999 31.774 28.738 0.061 0.000 1.300 13 Q HN 0.580 nan 8.270 nan 0.000 0.427 14 E N 0.960 121.221 120.200 0.102 0.000 2.231 14 E HA 0.504 4.901 4.350 0.077 0.000 0.277 14 E C -1.198 175.470 176.600 0.114 0.000 0.999 14 E CA -0.318 56.175 56.400 0.154 0.000 0.827 14 E CB 1.741 31.561 29.700 0.200 0.000 1.101 14 E HN 0.496 nan 8.360 nan 0.000 0.393 15 S N 0.373 116.145 115.700 0.121 0.000 2.548 15 S HA 0.926 5.442 4.470 0.077 0.000 0.276 15 S C -0.156 174.473 174.600 0.049 0.000 1.129 15 S CA -0.475 57.769 58.200 0.073 0.000 0.931 15 S CB 1.830 65.071 63.200 0.069 0.000 1.068 15 S HN 0.807 nan 8.310 nan 0.000 0.480 16 G N 1.207 110.015 108.800 0.014 0.000 2.321 16 G HA2 0.506 4.513 3.960 0.077 0.000 0.298 16 G HA3 0.506 4.513 3.960 0.077 0.000 0.298 16 G C -3.503 171.376 174.900 -0.035 0.000 1.385 16 G CA -0.845 44.242 45.100 -0.022 0.000 0.856 16 G HN 0.695 nan 8.290 nan 0.000 0.584 17 P HA 0.174 nan 4.420 nan 0.000 0.265 17 P C 1.037 178.309 177.300 -0.046 0.000 1.187 17 P CA 0.521 63.592 63.100 -0.047 0.000 0.766 17 P CB 0.957 32.621 31.700 -0.060 0.000 0.820 18 S N 1.808 117.492 115.700 -0.027 0.000 2.524 18 S HA 0.158 4.674 4.470 0.077 0.000 0.216 18 S C 0.299 174.891 174.600 -0.013 0.000 0.987 18 S CA 0.052 58.243 58.200 -0.015 0.000 0.909 18 S CB -0.132 63.066 63.200 -0.004 0.000 0.781 18 S HN 0.309 nan 8.310 nan 0.000 0.521 19 L N 1.160 122.370 121.223 -0.022 0.000 2.455 19 L HA 0.748 5.135 4.340 0.077 0.000 0.264 19 L C -1.428 175.424 176.870 -0.031 0.000 0.968 19 L CA -0.652 54.177 54.840 -0.018 0.000 0.827 19 L CB 2.213 44.265 42.059 -0.010 0.000 1.317 19 L HN 0.043 nan 8.230 nan 0.000 0.407 20 V N 3.390 123.285 119.914 -0.032 0.000 3.007 20 V HA 0.569 4.736 4.120 0.077 0.000 0.311 20 V C -0.589 175.487 176.094 -0.030 0.000 1.120 20 V CA -1.007 61.269 62.300 -0.041 0.000 0.980 20 V CB 2.513 34.299 31.823 -0.062 0.000 1.033 20 V HN 0.680 nan 8.190 nan 0.000 0.429 21 K N 2.815 123.195 120.400 -0.032 0.000 2.110 21 K HA 0.519 4.886 4.320 0.077 0.000 0.263 21 K C -2.658 173.924 176.600 -0.029 0.000 0.975 21 K CA -1.694 54.577 56.287 -0.026 0.000 0.895 21 K CB 1.270 33.755 32.500 -0.025 0.000 1.060 21 K HN 0.357 nan 8.250 nan 0.000 0.448 22 P HA -0.128 nan 4.420 nan 0.000 0.269 22 P C -0.192 177.090 177.300 -0.030 0.000 1.200 22 P CA 0.736 63.820 63.100 -0.026 0.000 0.779 22 P CB 0.427 32.114 31.700 -0.021 0.000 0.841 23 S N -2.393 113.288 115.700 -0.033 0.000 2.378 23 S HA -0.301 4.215 4.470 0.077 0.000 0.240 23 S C 0.690 175.263 174.600 -0.044 0.000 1.229 23 S CA 1.636 59.814 58.200 -0.036 0.000 1.607 23 S CB -1.760 61.421 63.200 -0.031 0.000 2.074 23 S HN 0.812 nan 8.310 nan 0.000 0.620 24 Q N 1.367 121.139 119.800 -0.046 0.000 2.535 24 Q HA 0.301 4.688 4.340 0.077 0.000 0.228 24 Q C -0.600 175.359 176.000 -0.069 0.000 1.062 24 Q CA 0.621 56.391 55.803 -0.055 0.000 0.967 24 Q CB 0.464 29.170 28.738 -0.053 0.000 1.273 24 Q HN 0.330 nan 8.270 nan 0.000 0.554 25 T N 3.176 117.682 114.554 -0.080 0.000 2.801 25 T HA 0.282 4.679 4.350 0.077 0.000 0.306 25 T C -0.401 174.224 174.700 -0.124 0.000 1.020 25 T CA -0.455 61.585 62.100 -0.100 0.000 0.948 25 T CB 0.148 68.957 68.868 -0.098 0.000 0.962 25 T HN 0.531 nan 8.240 nan 0.000 0.465 26 L N 3.758 124.891 121.223 -0.150 0.000 2.499 26 L HA 0.355 4.741 4.340 0.077 0.000 0.273 26 L C -0.279 176.450 176.870 -0.234 0.000 1.195 26 L CA 0.529 55.248 54.840 -0.203 0.000 0.882 26 L CB 0.373 42.275 42.059 -0.262 0.000 1.133 26 L HN 0.505 nan 8.230 nan 0.000 0.483 27 S N 6.142 121.708 115.700 -0.223 0.000 2.571 27 S HA 0.690 5.206 4.470 0.077 0.000 0.284 27 S C -0.767 173.711 174.600 -0.203 0.000 1.128 27 S CA -0.612 57.463 58.200 -0.209 0.000 0.970 27 S CB 1.714 64.827 63.200 -0.145 0.000 1.039 27 S HN 0.543 nan 8.310 nan 0.000 0.485 28 L N 1.752 122.833 121.223 -0.235 0.000 2.371 28 L HA 0.703 5.089 4.340 0.077 0.000 0.262 28 L C -0.472 176.428 176.870 0.051 0.000 1.006 28 L CA -0.665 54.081 54.840 -0.156 0.000 0.818 28 L CB 2.647 44.508 42.059 -0.329 0.000 1.354 28 L HN 0.512 nan 8.230 nan 0.000 0.415 29 T N 0.103 114.774 114.554 0.195 0.000 2.863 29 T HA 0.301 4.697 4.350 0.077 0.000 0.285 29 T C -1.208 173.660 174.700 0.279 0.000 1.009 29 T CA -0.355 61.907 62.100 0.271 0.000 0.989 29 T CB 1.763 70.785 68.868 0.257 0.000 1.004 29 T HN 0.600 nan 8.240 nan 0.000 0.455 30 c N 3.579 122.281 118.600 0.169 0.000 2.291 30 c HA 0.625 5.241 4.570 0.077 0.000 0.322 30 c C 0.154 174.207 174.090 -0.061 0.000 1.205 30 c CA -0.520 55.840 56.329 0.052 0.000 1.495 30 c CB -1.174 41.260 42.510 -0.126 0.000 2.127 30 c HN 0.880 nan 8.230 nan 0.000 0.452 31 S N 4.614 120.305 115.700 -0.016 0.000 2.439 31 S HA 0.432 4.949 4.470 0.077 0.000 0.282 31 S C -0.019 174.567 174.600 -0.023 0.000 1.170 31 S CA -0.496 57.687 58.200 -0.027 0.000 1.054 31 S CB 0.850 64.054 63.200 0.007 0.000 0.956 31 S HN 1.049 nan 8.310 nan 0.000 0.490 32 V N 1.892 121.780 119.914 -0.043 0.000 2.427 32 V HA 0.922 5.088 4.120 0.077 0.000 0.286 32 V C -0.052 176.025 176.094 -0.029 0.000 1.034 32 V CA -0.533 61.755 62.300 -0.020 0.000 0.893 32 V CB 1.072 32.896 31.823 0.002 0.000 0.982 32 V HN 0.843 nan 8.190 nan 0.000 0.452 33 T N 1.304 115.841 114.554 -0.028 0.000 2.900 33 T HA 0.978 5.374 4.350 0.077 0.000 0.295 33 T C 0.137 174.803 174.700 -0.057 0.000 1.044 33 T CA -0.002 62.078 62.100 -0.034 0.000 0.995 33 T CB 1.349 70.208 68.868 -0.015 0.000 1.072 33 T HN 2.444 nan 8.240 nan 0.000 0.473 34 G N 1.527 110.291 108.800 -0.059 0.000 2.293 34 G HA2 0.169 4.175 3.960 0.077 0.000 0.282 34 G HA3 0.169 4.175 3.960 0.077 0.000 0.282 34 G C -1.678 173.174 174.900 -0.081 0.000 1.299 34 G CA -0.848 44.206 45.100 -0.078 0.000 1.018 34 G HN 0.871 nan 8.290 nan 0.000 0.478 35 D N 0.902 121.245 120.400 -0.095 0.000 2.423 35 D HA 0.408 5.095 4.640 0.077 0.000 0.238 35 D C 1.387 177.634 176.300 -0.090 0.000 1.142 35 D CA 0.997 54.950 54.000 -0.080 0.000 0.884 35 D CB 1.195 41.947 40.800 -0.079 0.000 1.199 35 D HN 0.779 nan 8.370 nan 0.000 0.438 36 S N 0.137 115.805 115.700 -0.054 0.000 2.600 36 S HA 0.421 4.938 4.470 0.077 0.000 0.265 36 S C -0.038 174.534 174.600 -0.046 0.000 1.325 36 S CA -0.744 57.438 58.200 -0.030 0.000 1.002 36 S CB 1.121 64.323 63.200 0.002 0.000 0.921 36 S HN 0.247 nan 8.310 nan 0.000 0.554 37 V N 0.559 120.467 119.914 -0.010 0.000 2.876 37 V HA 0.510 4.676 4.120 0.077 0.000 0.312 37 V C 0.823 176.864 176.094 -0.088 0.000 1.085 37 V CA -0.546 61.721 62.300 -0.054 0.000 0.945 37 V CB 1.780 33.542 31.823 -0.103 0.000 1.017 37 V HN 1.056 nan 8.190 nan 0.000 0.428 38 T N 0.921 115.325 114.554 -0.249 0.000 3.122 38 T HA 0.354 4.751 4.350 0.077 0.000 0.250 38 T C 0.357 174.398 174.700 -1.099 0.000 1.067 38 T CA 0.747 62.544 62.100 -0.505 0.000 0.966 38 T CB -0.444 68.284 68.868 -0.233 0.000 1.002 38 T HN 1.128 nan 8.240 nan 0.000 0.542 39 S N -1.662 113.511 115.700 -0.878 0.000 2.654 39 S HA 0.673 5.189 4.470 0.077 0.000 0.267 39 S C 0.034 174.512 174.600 -0.204 0.000 1.151 39 S CA -0.219 57.598 58.200 -0.638 0.000 0.873 39 S CB 0.836 63.827 63.200 -0.348 0.000 1.181 39 S HN 1.196 nan 8.310 nan 0.000 0.489 40 G N -0.556 108.102 108.800 -0.238 0.000 2.498 40 G HA2 0.318 4.324 3.960 0.077 0.000 0.651 40 G HA3 0.318 4.324 3.960 0.077 0.000 0.651 40 G C -1.980 172.600 174.900 -0.533 0.000 1.284 40 G CA -0.436 44.452 45.100 -0.354 0.000 0.950 40 G HN 1.458 nan 8.290 nan 0.000 0.511 41 Y N -1.397 118.619 120.300 -0.473 0.000 2.524 41 Y HA 0.702 5.302 4.550 0.082 0.000 0.347 41 Y C -0.221 175.523 175.900 -0.262 0.000 1.005 41 Y CA -1.151 56.828 58.100 -0.203 0.000 1.025 41 Y CB 1.914 40.190 38.460 -0.306 0.000 1.275 41 Y HN 0.647 nan 8.280 nan 0.000 0.460 42 W N 2.392 123.883 121.300 0.318 0.000 2.318 42 W HA 0.540 5.247 4.660 0.078 0.000 0.315 42 W C -0.758 175.855 176.519 0.158 0.000 1.033 42 W CA -0.736 56.724 57.345 0.192 0.000 1.275 42 W CB 2.260 31.793 29.460 0.123 0.000 1.250 42 W HN 0.446 nan 8.180 nan 0.000 0.421 43 S N 1.807 117.594 115.700 0.145 0.000 2.638 43 S HA 0.527 5.044 4.470 0.077 0.000 0.298 43 S C -1.293 173.168 174.600 -0.232 0.000 1.111 43 S CA -0.469 57.783 58.200 0.087 0.000 1.027 43 S CB 1.801 65.090 63.200 0.147 0.000 1.064 43 S HN 0.368 nan 8.310 nan 0.000 0.525 44 W N 1.368 122.604 121.300 -0.106 0.000 2.587 44 W HA 0.696 5.401 4.660 0.074 0.000 0.324 44 W C -0.786 175.579 176.519 -0.256 0.000 1.040 44 W CA -0.409 56.873 57.345 -0.106 0.000 1.222 44 W CB 0.914 30.366 29.460 -0.013 0.000 1.381 44 W HN 0.347 nan 8.180 nan 0.000 0.483 45 I N 4.332 124.912 120.570 0.017 0.000 2.569 45 I HA 0.479 4.695 4.170 0.077 0.000 0.290 45 I C -0.283 175.806 176.117 -0.048 0.000 1.088 45 I CA -1.340 59.895 61.300 -0.108 0.000 1.047 45 I CB 1.950 39.794 38.000 -0.259 0.000 1.237 45 I HN 0.408 nan 8.210 nan 0.000 0.421 46 R N 4.466 124.799 120.500 -0.279 0.000 2.832 46 R HA 0.708 5.094 4.340 0.077 0.000 0.271 46 R C -1.174 174.744 176.300 -0.637 0.000 0.996 46 R CA -0.908 54.857 56.100 -0.558 0.000 0.977 46 R CB 2.262 31.903 30.300 -1.100 0.000 1.168 46 R HN 0.625 nan 8.270 nan 0.000 0.482 47 Q N 2.262 121.719 119.800 -0.572 0.000 2.309 47 Q HA 0.341 4.727 4.340 0.077 0.000 0.270 47 Q C -1.567 174.180 176.000 -0.422 0.000 1.023 47 Q CA -0.642 54.864 55.803 -0.495 0.000 0.758 47 Q CB 1.299 29.959 28.738 -0.131 0.000 1.247 47 Q HN 0.587 nan 8.270 nan 0.000 0.455 48 F N 3.198 123.089 119.950 -0.098 0.000 2.370 48 F HA 0.466 5.034 4.527 0.068 0.000 0.319 48 F C -1.699 174.087 175.800 -0.023 0.000 1.129 48 F CA -2.339 55.625 58.000 -0.059 0.000 1.109 48 F CB 0.323 39.298 39.000 -0.042 0.000 1.262 48 F HN 0.439 nan 8.300 nan 0.000 0.534 49 P HA 0.169 nan 4.420 nan 0.000 0.268 49 P C 0.501 177.878 177.300 0.129 0.000 1.204 49 P CA 1.039 64.212 63.100 0.121 0.000 0.768 49 P CB 0.692 32.448 31.700 0.093 0.000 0.842 50 G N 2.784 111.648 108.800 0.107 0.000 2.253 50 G HA2 -0.228 3.778 3.960 0.077 0.000 0.209 50 G HA3 -0.228 3.778 3.960 0.077 0.000 0.209 50 G C 0.464 175.446 174.900 0.136 0.000 0.997 50 G CA 0.040 45.209 45.100 0.114 0.000 0.640 50 G HN 0.528 nan 8.290 nan 0.000 0.496 51 N N -0.865 117.904 118.700 0.116 0.000 2.869 51 N HA -0.140 4.646 4.740 0.077 0.000 0.249 51 N C 0.242 175.752 175.510 -0.001 0.000 1.104 51 N CA 1.744 54.838 53.050 0.073 0.000 0.760 51 N CB -0.893 37.707 38.487 0.189 0.000 1.108 51 N HN 0.899 nan 8.380 nan 0.000 0.555 52 K N 1.468 121.900 120.400 0.053 0.000 2.276 52 K HA 0.430 4.797 4.320 0.077 0.000 0.283 52 K C -0.159 176.311 176.600 -0.217 0.000 1.044 52 K CA -0.131 56.177 56.287 0.035 0.000 0.944 52 K CB 0.474 33.115 32.500 0.235 0.000 1.012 52 K HN 0.210 nan 8.250 nan 0.000 0.472 53 L N 3.433 124.443 121.223 -0.355 0.000 2.307 53 L HA 0.354 4.740 4.340 0.077 0.000 0.282 53 L C -0.501 176.201 176.870 -0.279 0.000 1.051 53 L CA -0.566 53.936 54.840 -0.563 0.000 0.804 53 L CB 1.491 42.894 42.059 -1.092 0.000 1.197 53 L HN 0.719 nan 8.230 nan 0.000 0.431 54 D N 1.362 121.574 120.400 -0.313 0.000 2.481 54 D HA 0.162 4.848 4.640 0.077 0.000 0.246 54 D C -1.167 175.164 176.300 0.051 0.000 1.109 54 D CA -0.404 53.574 54.000 -0.038 0.000 0.845 54 D CB 0.903 41.649 40.800 -0.090 0.000 1.160 54 D HN 0.242 nan 8.370 nan 0.000 0.534 55 Y N 4.452 124.861 120.300 0.181 0.000 2.480 55 Y HA 0.195 4.791 4.550 0.077 0.000 0.341 55 Y C 0.960 176.949 175.900 0.149 0.000 1.031 55 Y CA 0.296 58.529 58.100 0.221 0.000 1.295 55 Y CB 0.773 39.448 38.460 0.359 0.000 1.162 55 Y HN 0.517 nan 8.280 nan 0.000 0.523 56 M N 3.854 123.264 119.600 -0.318 0.000 2.325 56 M HA 0.267 4.793 4.480 0.077 0.000 0.265 56 M C 1.019 177.221 176.300 -0.163 0.000 1.094 56 M CA 1.150 56.359 55.300 -0.152 0.000 1.161 56 M CB 0.220 32.794 32.600 -0.044 0.000 1.358 56 M HN 0.824 nan 8.290 nan 0.000 0.446 57 G N -0.864 107.709 108.800 -0.377 0.000 2.345 57 G HA2 0.322 4.329 3.960 0.077 0.000 0.285 57 G HA3 0.322 4.329 3.960 0.077 0.000 0.285 57 G C -2.223 172.781 174.900 0.174 0.000 1.297 57 G CA -0.590 44.486 45.100 -0.040 0.000 0.875 57 G HN 0.295 nan 8.290 nan 0.000 0.506 58 Y N -1.865 118.652 120.300 0.362 0.000 2.764 58 Y HA 0.867 5.461 4.550 0.074 0.000 0.331 58 Y C -1.464 174.689 175.900 0.421 0.000 1.280 58 Y CA -1.888 56.471 58.100 0.432 0.000 1.065 58 Y CB 1.329 40.114 38.460 0.542 0.000 1.319 58 Y HN 1.024 nan 8.280 nan 0.000 0.453 59 I N 2.671 123.784 120.570 0.905 0.000 2.548 59 I HA 0.522 4.738 4.170 0.077 0.000 0.287 59 I C -0.464 176.094 176.117 0.735 0.000 1.103 59 I CA -0.456 61.249 61.300 0.676 0.000 1.049 59 I CB 1.730 39.976 38.000 0.411 0.000 1.232 59 I HN 0.995 nan 8.210 nan 0.000 0.429 60 S N 5.739 121.790 115.700 0.584 0.000 2.652 60 S HA 0.139 4.655 4.470 0.077 0.000 0.267 60 S C 1.042 175.895 174.600 0.422 0.000 1.201 60 S CA -0.072 58.311 58.200 0.304 0.000 0.996 60 S CB 0.478 63.639 63.200 -0.065 0.000 1.054 60 S HN 0.708 nan 8.310 nan 0.000 0.561 61 Y N 1.437 121.889 120.300 0.254 0.000 2.256 61 Y HA -0.025 4.571 4.550 0.077 0.000 0.288 61 Y C 2.018 177.995 175.900 0.129 0.000 1.155 61 Y CA 1.625 59.907 58.100 0.304 0.000 1.203 61 Y CB -0.164 38.393 38.460 0.161 0.000 0.980 61 Y HN 0.611 nan 8.280 nan 0.000 0.530 62 R N -0.607 119.926 120.500 0.056 0.000 2.515 62 R HA 0.273 4.660 4.340 0.077 0.000 0.294 62 R C 1.455 177.765 176.300 0.018 0.000 1.021 62 R CA 0.486 56.564 56.100 -0.036 0.000 1.081 62 R CB -0.043 30.285 30.300 0.046 0.000 1.263 62 R HN 0.475 nan 8.270 nan 0.000 0.557 63 G N 0.656 109.491 108.800 0.057 0.000 2.245 63 G HA2 -0.332 3.675 3.960 0.077 0.000 0.264 63 G HA3 -0.332 3.675 3.960 0.077 0.000 0.264 63 G C 0.299 175.285 174.900 0.143 0.000 0.985 63 G CA 0.341 45.491 45.100 0.083 0.000 0.625 63 G HN 0.362 nan 8.290 nan 0.000 0.536 64 S N 1.616 117.426 115.700 0.183 0.000 2.546 64 S HA 0.465 4.981 4.470 0.077 0.000 0.290 64 S C 0.780 175.550 174.600 0.282 0.000 1.290 64 S CA 0.849 59.180 58.200 0.218 0.000 1.069 64 S CB 0.886 64.257 63.200 0.284 0.000 0.846 64 S HN 1.236 nan 8.310 nan 0.000 0.495 65 T N 0.907 115.508 114.554 0.078 0.000 2.932 65 T HA 0.684 5.080 4.350 0.077 0.000 0.289 65 T C -1.124 173.326 174.700 -0.417 0.000 1.039 65 T CA -0.767 61.245 62.100 -0.147 0.000 1.024 65 T CB 1.334 70.025 68.868 -0.295 0.000 1.090 65 T HN 0.540 nan 8.240 nan 0.000 0.496 66 Y N 0.796 120.542 120.300 -0.924 0.000 2.399 66 Y HA 0.550 5.144 4.550 0.073 0.000 0.327 66 Y C -2.226 173.336 175.900 -0.564 0.000 1.111 66 Y CA -1.732 55.890 58.100 -0.797 0.000 1.047 66 Y CB 1.316 39.276 38.460 -0.833 0.000 1.259 66 Y HN 0.826 nan 8.280 nan 0.000 0.434 67 Y N 3.632 123.371 120.300 -0.935 0.000 2.468 67 Y HA 0.327 4.922 4.550 0.075 0.000 0.342 67 Y C 0.265 175.656 175.900 -0.847 0.000 1.021 67 Y CA -1.464 56.219 58.100 -0.694 0.000 1.079 67 Y CB 1.388 39.650 38.460 -0.330 0.000 1.226 67 Y HN 0.591 nan 8.280 nan 0.000 0.460 68 N N 3.491 122.041 118.700 -0.249 0.000 2.452 68 N HA 0.053 4.840 4.740 0.077 0.000 0.266 68 N C -2.017 173.462 175.510 -0.052 0.000 1.209 68 N CA -1.502 51.485 53.050 -0.105 0.000 0.929 68 N CB 1.241 39.755 38.487 0.044 0.000 1.063 68 N HN 0.369 nan 8.380 nan 0.000 0.472 69 P HA -0.213 nan 4.420 nan 0.000 0.218 69 P C 1.181 178.492 177.300 0.018 0.000 1.150 69 P CA 1.619 64.730 63.100 0.018 0.000 0.841 69 P CB 0.107 31.841 31.700 0.056 0.000 0.784 70 S N -2.359 113.358 115.700 0.029 0.000 2.474 70 S HA -0.065 4.452 4.470 0.077 0.000 0.235 70 S C 1.463 176.067 174.600 0.007 0.000 0.997 70 S CA 0.973 59.191 58.200 0.028 0.000 0.949 70 S CB -0.861 62.371 63.200 0.053 0.000 0.766 70 S HN 0.019 nan 8.310 nan 0.000 0.517 71 L N 0.061 121.275 121.223 -0.016 0.000 2.642 71 L HA 0.463 4.850 4.340 0.077 0.000 0.233 71 L C 1.929 178.741 176.870 -0.096 0.000 1.077 71 L CA 0.272 55.078 54.840 -0.057 0.000 0.879 71 L CB -0.599 41.412 42.059 -0.081 0.000 1.151 71 L HN 0.082 nan 8.230 nan 0.000 0.495 72 K N 1.173 121.536 120.400 -0.062 0.000 2.324 72 K HA -0.374 3.992 4.320 0.077 0.000 0.215 72 K C 2.197 178.752 176.600 -0.075 0.000 0.924 72 K CA 2.740 59.004 56.287 -0.038 0.000 0.953 72 K CB -1.036 31.467 32.500 0.005 0.000 1.058 72 K HN 0.463 nan 8.250 nan 0.000 0.504 73 S N -0.664 115.000 115.700 -0.061 0.000 2.402 73 S HA -0.091 4.426 4.470 0.077 0.000 0.229 73 S C 1.766 176.307 174.600 -0.098 0.000 1.021 73 S CA 1.153 59.315 58.200 -0.062 0.000 0.974 73 S CB -0.231 62.945 63.200 -0.041 0.000 0.800 73 S HN 0.457 nan 8.310 nan 0.000 0.484 74 R N -0.078 120.348 120.500 -0.123 0.000 2.290 74 R HA 0.496 4.883 4.340 0.077 0.000 0.197 74 R C 0.558 176.732 176.300 -0.210 0.000 0.913 74 R CA -0.001 56.015 56.100 -0.139 0.000 1.040 74 R CB 0.099 30.337 30.300 -0.105 0.000 0.992 74 R HN 0.430 nan 8.270 nan 0.000 0.500 75 I N 1.055 121.429 120.570 -0.326 0.000 2.676 75 I HA 0.250 4.466 4.170 0.077 0.000 0.309 75 I C -0.813 174.908 176.117 -0.660 0.000 0.990 75 I CA -0.578 60.430 61.300 -0.487 0.000 1.168 75 I CB 1.699 39.346 38.000 -0.588 0.000 1.343 75 I HN 0.033 nan 8.210 nan 0.000 0.482 76 S N 6.505 121.895 115.700 -0.517 0.000 2.563 76 S HA 0.540 5.056 4.470 0.077 0.000 0.279 76 S C -1.107 173.454 174.600 -0.065 0.000 1.155 76 S CA -0.815 57.225 58.200 -0.267 0.000 0.928 76 S CB 0.857 63.989 63.200 -0.113 0.000 1.107 76 S HN 0.478 nan 8.310 nan 0.000 0.462 77 I N 3.138 123.835 120.570 0.212 0.000 2.418 77 I HA 0.570 4.787 4.170 0.077 0.000 0.287 77 I C -0.070 176.209 176.117 0.269 0.000 1.008 77 I CA -0.405 61.056 61.300 0.268 0.000 1.104 77 I CB 2.292 40.562 38.000 0.449 0.000 1.264 77 I HN 0.933 nan 8.210 nan 0.000 0.438 78 T N 3.069 117.776 114.554 0.256 0.000 2.907 78 T HA 0.720 5.116 4.350 0.077 0.000 0.292 78 T C -0.436 174.416 174.700 0.254 0.000 1.043 78 T CA -1.063 61.175 62.100 0.229 0.000 1.003 78 T CB 2.107 71.085 68.868 0.183 0.000 1.084 78 T HN 0.700 nan 8.240 nan 0.000 0.483 79 R N 0.391 120.976 120.500 0.141 0.000 2.856 79 R HA 0.796 5.183 4.340 0.077 0.000 0.258 79 R C -1.378 174.977 176.300 0.092 0.000 1.066 79 R CA -0.927 55.183 56.100 0.016 0.000 1.045 79 R CB 1.089 31.312 30.300 -0.127 0.000 1.178 79 R HN 0.587 nan 8.270 nan 0.000 0.499 80 D N 0.881 121.293 120.400 0.020 0.000 2.527 80 D HA 0.035 4.721 4.640 0.077 0.000 0.242 80 D C 0.604 176.878 176.300 -0.043 0.000 1.285 80 D CA -0.194 53.848 54.000 0.070 0.000 0.886 80 D CB 1.424 42.384 40.800 0.267 0.000 1.402 80 D HN 0.753 nan 8.370 nan 0.000 0.528 81 T N -0.735 113.770 114.554 -0.082 0.000 2.684 81 T HA -0.229 4.167 4.350 0.077 0.000 0.267 81 T C 1.999 176.661 174.700 -0.063 0.000 1.036 81 T CA 1.954 63.990 62.100 -0.106 0.000 1.148 81 T CB -0.387 68.416 68.868 -0.107 0.000 0.863 81 T HN 0.237 nan 8.240 nan 0.000 0.436 82 S N 3.343 119.022 115.700 -0.035 0.000 2.389 82 S HA -0.255 4.262 4.470 0.077 0.000 0.231 82 S C 1.780 176.371 174.600 -0.016 0.000 1.052 82 S CA 1.643 59.831 58.200 -0.020 0.000 1.053 82 S CB -0.750 62.444 63.200 -0.010 0.000 0.886 82 S HN 0.951 nan 8.310 nan 0.000 0.456 83 K N 0.630 121.025 120.400 -0.008 0.000 2.440 83 K HA 0.311 4.677 4.320 0.077 0.000 0.206 83 K C -0.241 176.340 176.600 -0.030 0.000 1.025 83 K CA -0.386 55.899 56.287 -0.002 0.000 1.135 83 K CB -0.275 32.244 32.500 0.032 0.000 0.856 83 K HN 0.066 nan 8.250 nan 0.000 0.502 84 N N 2.647 121.307 118.700 -0.066 0.000 2.669 84 N HA -0.190 4.597 4.740 0.077 0.000 0.266 84 N C -1.206 174.213 175.510 -0.151 0.000 1.024 84 N CA 1.203 54.186 53.050 -0.112 0.000 0.766 84 N CB -0.556 37.884 38.487 -0.078 0.000 0.898 84 N HN 0.647 nan 8.380 nan 0.000 0.548 85 Q N -0.970 118.702 119.800 -0.214 0.000 2.456 85 Q HA 0.733 5.120 4.340 0.077 0.000 0.284 85 Q C -0.821 174.850 176.000 -0.548 0.000 1.061 85 Q CA -0.877 54.714 55.803 -0.354 0.000 0.799 85 Q CB 2.533 31.071 28.738 -0.334 0.000 1.445 85 Q HN 0.044 nan 8.270 nan 0.000 0.411 86 V N 0.866 120.390 119.914 -0.649 0.000 2.925 86 V HA 0.571 4.737 4.120 0.077 0.000 0.311 86 V C -1.542 174.287 176.094 -0.443 0.000 1.104 86 V CA -0.839 61.198 62.300 -0.438 0.000 0.954 86 V CB 1.612 33.336 31.823 -0.165 0.000 1.022 86 V HN 0.654 nan 8.190 nan 0.000 0.427 87 Y N 2.125 122.598 120.300 0.288 0.000 2.570 87 Y HA 0.740 5.337 4.550 0.077 0.000 0.345 87 Y C -0.296 175.555 175.900 -0.082 0.000 1.014 87 Y CA -0.927 57.278 58.100 0.174 0.000 1.063 87 Y CB 1.941 40.414 38.460 0.022 0.000 1.272 87 Y HN 0.440 nan 8.280 nan 0.000 0.477 88 L N 2.099 123.112 121.223 -0.350 0.000 2.362 88 L HA 0.551 4.938 4.340 0.077 0.000 0.275 88 L C -1.286 175.336 176.870 -0.413 0.000 0.998 88 L CA -0.547 53.832 54.840 -0.769 0.000 0.820 88 L CB 1.898 43.010 42.059 -1.577 0.000 1.270 88 L HN 0.718 nan 8.230 nan 0.000 0.415 89 Q N 4.283 123.885 119.800 -0.330 0.000 2.285 89 Q HA 0.491 4.877 4.340 0.077 0.000 0.269 89 Q C -2.043 173.807 176.000 -0.251 0.000 1.030 89 Q CA -0.712 54.943 55.803 -0.247 0.000 0.788 89 Q CB 2.818 31.451 28.738 -0.176 0.000 1.266 89 Q HN 0.560 nan 8.270 nan 0.000 0.438 90 L N 3.735 124.824 121.223 -0.223 0.000 2.482 90 L HA 0.476 4.862 4.340 0.077 0.000 0.269 90 L C -1.511 175.275 176.870 -0.141 0.000 0.967 90 L CA -0.157 54.572 54.840 -0.184 0.000 0.851 90 L CB 1.723 43.679 42.059 -0.172 0.000 1.242 90 L HN 0.475 nan 8.230 nan 0.000 0.404 91 K N 2.636 122.964 120.400 -0.121 0.000 2.087 91 K HA 0.679 5.045 4.320 0.077 0.000 0.255 91 K C 0.375 176.931 176.600 -0.074 0.000 0.988 91 K CA -0.421 55.809 56.287 -0.094 0.000 0.915 91 K CB 1.079 33.527 32.500 -0.088 0.000 1.043 91 K HN 0.527 nan 8.250 nan 0.000 0.457 92 S N -0.736 114.927 115.700 -0.062 0.000 3.783 92 S HA -0.124 4.392 4.470 0.077 0.000 0.360 92 S C 0.177 174.753 174.600 -0.041 0.000 1.006 92 S CA 0.438 58.610 58.200 -0.048 0.000 1.115 92 S CB -2.313 60.861 63.200 -0.044 0.000 0.893 92 S HN 0.574 nan 8.310 nan 0.000 0.475 93 V N -0.234 119.654 119.914 -0.043 0.000 2.999 93 V HA 0.764 4.931 4.120 0.077 0.000 0.307 93 V C 0.560 176.642 176.094 -0.021 0.000 1.084 93 V CA 0.326 62.608 62.300 -0.030 0.000 1.155 93 V CB 1.650 33.450 31.823 -0.038 0.000 0.975 93 V HN 1.117 nan 8.190 nan 0.000 0.490 94 S N 1.004 116.698 115.700 -0.009 0.000 2.671 94 S HA 0.451 4.968 4.470 0.077 0.000 0.277 94 S C 0.871 175.468 174.600 -0.005 0.000 1.165 94 S CA -0.018 58.174 58.200 -0.013 0.000 0.822 94 S CB 1.066 64.254 63.200 -0.021 0.000 1.150 94 S HN 2.130 nan 8.310 nan 0.000 0.479 95 S N -0.148 115.545 115.700 -0.012 0.000 2.528 95 S HA -0.107 4.409 4.470 0.077 0.000 0.244 95 S C 0.848 175.433 174.600 -0.026 0.000 0.982 95 S CA 1.314 59.508 58.200 -0.010 0.000 0.953 95 S CB -0.841 62.349 63.200 -0.016 0.000 0.754 95 S HN 0.739 nan 8.310 nan 0.000 0.529 96 E N 0.416 120.589 120.200 -0.046 0.000 2.478 96 E HA 0.025 4.421 4.350 0.077 0.000 0.194 96 E C 0.425 176.984 176.600 -0.068 0.000 1.045 96 E CA 0.433 56.764 56.400 -0.115 0.000 0.868 96 E CB 0.025 29.648 29.700 -0.129 0.000 0.885 96 E HN 0.573 nan 8.360 nan 0.000 0.505 97 D N 0.589 121.021 120.400 0.053 0.000 2.349 97 D HA 0.011 4.697 4.640 0.077 0.000 0.214 97 D C -0.071 176.400 176.300 0.284 0.000 1.063 97 D CA 0.319 54.436 54.000 0.195 0.000 0.847 97 D CB 0.404 41.294 40.800 0.149 0.000 0.933 97 D HN -0.103 nan 8.370 nan 0.000 0.513 98 T N 1.428 116.095 114.554 0.188 0.000 2.799 98 T HA 0.538 4.934 4.350 0.077 0.000 0.296 98 T C 0.157 175.015 174.700 0.264 0.000 0.947 98 T CA 0.000 62.217 62.100 0.195 0.000 1.141 98 T CB 0.818 69.750 68.868 0.106 0.000 0.891 98 T HN 0.168 nan 8.240 nan 0.000 0.533 99 A N 2.738 125.706 122.820 0.246 0.000 2.489 99 A HA 0.594 4.960 4.320 0.077 0.000 0.293 99 A C -0.128 177.472 177.584 0.027 0.000 1.004 99 A CA -0.922 51.164 52.037 0.081 0.000 0.626 99 A CB 0.531 19.477 19.000 -0.090 0.000 1.345 99 A HN 0.664 nan 8.150 nan 0.000 0.447 100 T N 0.475 114.956 114.554 -0.122 0.000 2.780 100 T HA 0.593 4.989 4.350 0.077 0.000 0.294 100 T C -1.032 173.443 174.700 -0.375 0.000 0.949 100 T CA 0.253 62.247 62.100 -0.177 0.000 1.074 100 T CB -0.361 68.349 68.868 -0.264 0.000 0.910 100 T HN 0.455 nan 8.240 nan 0.000 0.501 101 Y N 4.064 124.181 120.300 -0.305 0.000 2.342 101 Y HA 0.537 5.137 4.550 0.083 0.000 0.334 101 Y C -0.374 175.410 175.900 -0.193 0.000 1.067 101 Y CA -0.827 57.182 58.100 -0.151 0.000 1.128 101 Y CB 1.056 39.523 38.460 0.011 0.000 1.200 101 Y HN 0.617 nan 8.280 nan 0.000 0.464 102 Y N 1.129 121.563 120.300 0.222 0.000 2.524 102 Y HA 0.617 5.214 4.550 0.078 0.000 0.344 102 Y C -0.136 175.684 175.900 -0.134 0.000 1.012 102 Y CA -1.480 56.673 58.100 0.089 0.000 1.068 102 Y CB 1.453 39.963 38.460 0.083 0.000 1.249 102 Y HN 0.680 nan 8.280 nan 0.000 0.468 103 c N -0.292 118.164 118.600 -0.241 0.000 2.493 103 c HA 0.929 5.546 4.570 0.077 0.000 0.326 103 c C -0.105 173.708 174.090 -0.462 0.000 1.200 103 c CA -0.876 55.015 56.329 -0.730 0.000 1.739 103 c CB 1.050 42.812 42.510 -1.247 0.000 2.300 103 c HN 0.812 nan 8.230 nan 0.000 0.500 104 S N 0.344 115.748 115.700 -0.492 0.000 2.564 104 S HA 0.703 5.220 4.470 0.077 0.000 0.274 104 S C -1.854 172.623 174.600 -0.205 0.000 1.124 104 S CA -0.285 57.635 58.200 -0.466 0.000 0.869 104 S CB 1.582 64.126 63.200 -1.094 0.000 1.105 104 S HN 1.019 nan 8.310 nan 0.000 0.472 105 Y N 3.374 123.554 120.300 -0.200 0.000 2.393 105 Y HA 0.763 5.361 4.550 0.080 0.000 0.341 105 Y C -1.649 174.232 175.900 -0.032 0.000 0.988 105 Y CA -1.247 56.689 58.100 -0.274 0.000 1.078 105 Y CB 1.361 39.599 38.460 -0.369 0.000 1.203 105 Y HN 0.654 nan 8.280 nan 0.000 0.453 106 F N 6.152 125.329 119.950 -1.287 0.000 2.574 106 F HA 0.348 4.927 4.527 0.086 0.000 0.313 106 F C -1.586 173.642 175.800 -0.954 0.000 1.130 106 F CA -0.800 56.650 58.000 -0.917 0.000 0.936 106 F CB 1.322 39.955 39.000 -0.612 0.000 1.219 106 F HN 0.539 nan 8.300 nan 0.000 0.445 107 D N 3.363 122.933 120.400 -1.384 0.000 2.373 107 D HA 0.156 4.843 4.640 0.077 0.000 0.227 107 D C 0.987 176.672 176.300 -1.025 0.000 1.091 107 D CA 0.265 53.730 54.000 -0.892 0.000 0.840 107 D CB 1.907 42.424 40.800 -0.472 0.000 1.060 107 D HN 0.678 nan 8.370 nan 0.000 0.502 108 S N 2.947 118.375 115.700 -0.454 0.000 2.407 108 S HA -0.232 4.284 4.470 0.077 0.000 0.235 108 S C 1.047 175.711 174.600 0.107 0.000 1.036 108 S CA 1.042 59.217 58.200 -0.041 0.000 1.013 108 S CB 0.022 63.399 63.200 0.294 0.000 0.820 108 S HN 0.518 nan 8.310 nan 0.000 0.476 109 D N 1.241 121.624 120.400 -0.027 0.000 2.347 109 D HA 0.057 4.744 4.640 0.077 0.000 0.215 109 D C 0.100 176.393 176.300 -0.011 0.000 0.976 109 D CA 0.713 54.724 54.000 0.018 0.000 0.884 109 D CB -0.126 40.657 40.800 -0.028 0.000 0.915 109 D HN 0.408 nan 8.370 nan 0.000 0.526 110 D N -0.359 119.965 120.400 -0.126 0.000 2.502 110 D HA -0.002 4.684 4.640 0.077 0.000 0.301 110 D C 0.609 176.837 176.300 -0.121 0.000 1.202 110 D CA -0.669 53.252 54.000 -0.132 0.000 0.878 110 D CB -0.136 40.553 40.800 -0.184 0.000 1.062 110 D HN -0.116 nan 8.370 nan 0.000 0.499 111 Y N 1.025 121.264 120.300 -0.102 0.000 2.348 111 Y HA -0.192 4.405 4.550 0.078 0.000 0.285 111 Y C 2.314 178.146 175.900 -0.113 0.000 1.173 111 Y CA 1.299 59.523 58.100 0.206 0.000 1.263 111 Y CB -0.382 38.269 38.460 0.319 0.000 0.974 111 Y HN 0.442 nan 8.280 nan 0.000 0.547 112 A N -1.621 120.913 122.820 -0.477 0.000 2.208 112 A HA 0.120 4.487 4.320 0.077 0.000 0.209 112 A C 0.895 178.234 177.584 -0.407 0.000 1.161 112 A CA 0.562 51.981 52.037 -1.029 0.000 0.782 112 A CB -0.080 18.279 19.000 -1.069 0.000 0.816 112 A HN 0.151 nan 8.150 nan 0.000 0.477 113 M N -0.766 118.729 119.600 -0.175 0.000 2.550 113 M HA 0.513 5.040 4.480 0.077 0.000 0.292 113 M C -1.398 174.868 176.300 -0.057 0.000 1.221 113 M CA -0.531 54.672 55.300 -0.162 0.000 0.873 113 M CB 2.004 34.478 32.600 -0.210 0.000 1.727 113 M HN 0.308 nan 8.290 nan 0.000 0.459 114 E N 1.464 121.557 120.200 -0.177 0.000 2.321 114 E HA 0.483 4.879 4.350 0.077 0.000 0.278 114 E C -2.072 174.432 176.600 -0.160 0.000 0.902 114 E CA -0.368 56.048 56.400 0.026 0.000 0.758 114 E CB 2.219 32.128 29.700 0.347 0.000 1.213 114 E HN 0.560 nan 8.360 nan 0.000 0.426 115 Y N 1.647 122.096 120.300 0.248 0.000 2.335 115 Y HA 0.464 5.062 4.550 0.079 0.000 0.338 115 Y C -0.643 175.388 175.900 0.219 0.000 0.977 115 Y CA -0.614 57.644 58.100 0.263 0.000 1.114 115 Y CB 0.952 39.528 38.460 0.193 0.000 1.182 115 Y HN 0.373 nan 8.280 nan 0.000 0.463 116 W N 1.071 122.452 121.300 0.135 0.000 2.706 116 W HA 0.724 5.427 4.660 0.071 0.000 0.346 116 W C 0.389 176.967 176.519 0.098 0.000 1.071 116 W CA -1.145 56.235 57.345 0.058 0.000 1.206 116 W CB 1.539 30.963 29.460 -0.061 0.000 1.413 116 W HN 0.670 nan 8.180 nan 0.000 0.542 117 G N -0.058 108.929 108.800 0.312 0.000 2.557 117 G HA2 0.197 4.203 3.960 0.077 0.000 0.302 117 G HA3 0.197 4.203 3.960 0.077 0.000 0.302 117 G C 0.283 175.389 174.900 0.343 0.000 1.311 117 G CA -0.393 44.861 45.100 0.256 0.000 1.030 117 G HN 0.565 nan 8.290 nan 0.000 0.509 118 Q N -0.909 119.039 119.800 0.246 0.000 2.119 118 Q HA 0.177 4.563 4.340 0.077 0.000 0.201 118 Q C 1.145 177.297 176.000 0.254 0.000 0.972 118 Q CA 1.113 57.052 55.803 0.227 0.000 0.847 118 Q CB -0.298 28.521 28.738 0.135 0.000 0.903 118 Q HN 1.340 nan 8.270 nan 0.000 0.433 119 G N 0.984 109.872 108.800 0.147 0.000 3.405 119 G HA2 -0.201 3.805 3.960 0.077 0.000 0.676 119 G HA3 -0.201 3.805 3.960 0.077 0.000 0.676 119 G C -0.507 174.295 174.900 -0.165 0.000 1.039 119 G CA 0.177 45.126 45.100 -0.253 0.000 0.855 119 G HN 0.226 nan 8.290 nan 0.000 0.443 120 T N 1.692 116.204 114.554 -0.070 0.000 2.744 120 T HA 0.650 5.047 4.350 0.077 0.000 0.291 120 T C 1.211 175.905 174.700 -0.010 0.000 0.957 120 T CA 0.537 62.628 62.100 -0.016 0.000 1.002 120 T CB 0.263 69.148 68.868 0.028 0.000 0.919 120 T HN 1.829 nan 8.240 nan 0.000 0.468 121 S N 3.809 119.502 115.700 -0.011 0.000 2.576 121 S HA 0.551 5.067 4.470 0.077 0.000 0.276 121 S C -0.259 174.370 174.600 0.047 0.000 1.339 121 S CA -0.713 57.501 58.200 0.024 0.000 1.039 121 S CB 0.877 64.085 63.200 0.013 0.000 0.902 121 S HN 0.580 nan 8.310 nan 0.000 0.516 122 V N 2.569 122.543 119.914 0.099 0.000 2.686 122 V HA 0.553 4.720 4.120 0.077 0.000 0.306 122 V C -0.031 176.112 176.094 0.082 0.000 1.065 122 V CA -0.628 61.701 62.300 0.048 0.000 0.894 122 V CB 2.023 33.810 31.823 -0.060 0.000 1.004 122 V HN 1.113 nan 8.190 nan 0.000 0.424 123 T N 3.022 117.598 114.554 0.037 0.000 2.940 123 T HA 0.755 5.152 4.350 0.077 0.000 0.288 123 T C -0.798 173.914 174.700 0.020 0.000 1.045 123 T CA -0.639 61.486 62.100 0.042 0.000 1.018 123 T CB 2.246 71.132 68.868 0.029 0.000 1.151 123 T HN 0.358 nan 8.240 nan 0.000 0.529 124 V N 1.673 121.600 119.914 0.021 0.000 2.483 124 V HA 0.292 4.459 4.120 0.077 0.000 0.297 124 V C -0.024 176.071 176.094 0.001 0.000 1.027 124 V CA -0.960 61.344 62.300 0.005 0.000 0.855 124 V CB 1.945 33.774 31.823 0.009 0.000 0.995 124 V HN 1.059 nan 8.190 nan 0.000 0.424 125 S N 4.105 119.801 115.700 -0.006 0.000 3.106 125 S HA 0.058 4.574 4.470 0.077 0.000 0.363 125 S C 1.120 175.717 174.600 -0.006 0.000 1.191 125 S CA 0.378 58.574 58.200 -0.006 0.000 1.191 125 S CB -0.187 63.006 63.200 -0.011 0.000 0.884 125 S HN 1.264 nan 8.310 nan 0.000 0.526 126 G N 2.734 111.532 108.800 -0.003 0.000 2.572 126 G HA2 0.302 4.308 3.960 0.077 0.000 0.254 126 G HA3 0.302 4.308 3.960 0.077 0.000 0.254 126 G C 0.853 175.749 174.900 -0.007 0.000 0.688 126 G CA 0.064 45.162 45.100 -0.004 0.000 1.025 126 G HN 1.319 nan 8.290 nan 0.000 0.313 127 G N 1.064 109.858 108.800 -0.009 0.000 2.013 127 G HA2 0.531 4.537 3.960 0.077 0.000 0.076 127 G HA3 0.531 4.537 3.960 0.077 0.000 0.076 127 G C 0.900 175.791 174.900 -0.014 0.000 1.053 127 G CA 0.882 45.975 45.100 -0.011 0.000 1.230 127 G HN 2.809 nan 8.290 nan 0.000 0.431 128 G N 0.075 108.866 108.800 -0.016 0.000 3.106 128 G HA2 0.519 4.525 3.960 0.077 0.000 0.352 128 G HA3 0.519 4.525 3.960 0.077 0.000 0.352 128 G C 0.694 175.582 174.900 -0.021 0.000 0.563 128 G CA 1.134 46.223 45.100 -0.019 0.000 0.945 128 G HN 2.348 nan 8.290 nan 0.000 0.470 136 G N 0.838 109.634 108.800 -0.007 0.000 4.314 136 G HA2 0.510 4.516 3.960 0.077 0.000 0.249 136 G HA3 0.510 4.516 3.960 0.077 0.000 0.249 136 G C 0.185 175.087 174.900 0.004 0.000 3.443 136 G CA 0.373 45.472 45.100 -0.001 0.000 0.602 136 G HN 0.401 nan 8.290 nan 0.000 0.241 137 G N 0.204 109.010 108.800 0.009 0.000 2.508 137 G HA2 0.696 4.703 3.960 0.077 0.000 0.217 137 G HA3 0.696 4.703 3.960 0.077 0.000 0.217 137 G C 0.835 175.750 174.900 0.024 0.000 2.004 137 G CA 0.271 45.381 45.100 0.017 0.000 0.750 137 G HN 1.889 nan 8.290 nan 0.000 0.730 138 G N -1.228 107.589 108.800 0.029 0.000 3.439 138 G HA2 0.512 4.519 3.960 0.077 0.000 0.686 138 G HA3 0.512 4.519 3.960 0.077 0.000 0.686 138 G C -0.037 174.889 174.900 0.043 0.000 1.075 138 G CA 0.023 45.143 45.100 0.032 0.000 0.926 138 G HN 1.918 nan 8.290 nan 0.000 0.485 139 G N -0.101 108.729 108.800 0.049 0.000 2.349 139 G HA2 1.014 5.021 3.960 0.077 0.000 0.294 139 G HA3 1.014 5.021 3.960 0.077 0.000 0.294 139 G C -0.342 174.596 174.900 0.063 0.000 1.380 139 G CA 0.648 45.785 45.100 0.062 0.000 0.811 139 G HN 2.325 nan 8.290 nan 0.000 0.519 140 S N -1.204 114.539 115.700 0.072 0.000 2.599 140 S HA 0.871 5.388 4.470 0.077 0.000 0.294 140 S C -0.650 174.000 174.600 0.082 0.000 1.094 140 S CA -0.303 57.938 58.200 0.067 0.000 0.931 140 S CB 2.178 65.411 63.200 0.055 0.000 1.093 140 S HN 1.484 nan 8.310 nan 0.000 0.488 141 Q N 0.457 120.302 119.800 0.074 0.000 2.472 141 Q HA 0.591 4.978 4.340 0.077 0.000 0.281 141 Q C -1.655 174.382 176.000 0.062 0.000 0.997 141 Q CA -0.983 54.868 55.803 0.079 0.000 0.828 141 Q CB 1.053 29.850 28.738 0.098 0.000 1.443 141 Q HN 0.726 nan 8.270 nan 0.000 0.390 142 I N 2.034 122.633 120.570 0.049 0.000 2.371 142 I HA 0.252 4.468 4.170 0.077 0.000 0.290 142 I C -0.312 175.830 176.117 0.042 0.000 1.028 142 I CA -0.987 60.333 61.300 0.033 0.000 1.345 142 I CB 1.374 39.377 38.000 0.004 0.000 1.407 142 I HN 0.417 nan 8.210 nan 0.000 0.501 143 V N 7.688 127.631 119.914 0.049 0.000 2.509 143 V HA 0.322 4.489 4.120 0.077 0.000 0.284 143 V C 0.171 176.297 176.094 0.055 0.000 1.047 143 V CA -0.524 61.813 62.300 0.061 0.000 0.952 143 V CB 1.330 33.192 31.823 0.065 0.000 0.988 143 V HN 0.457 nan 8.190 nan 0.000 0.469 144 L N 4.310 125.572 121.223 0.064 0.000 2.305 144 L HA 0.551 4.938 4.340 0.077 0.000 0.284 144 L C -0.048 176.872 176.870 0.082 0.000 1.013 144 L CA -0.183 54.689 54.840 0.054 0.000 0.819 144 L CB 1.899 43.972 42.059 0.024 0.000 1.227 144 L HN 0.605 nan 8.230 nan 0.000 0.417 145 T N 2.443 117.046 114.554 0.081 0.000 2.779 145 T HA 0.373 4.769 4.350 0.077 0.000 0.280 145 T C -0.405 174.357 174.700 0.104 0.000 0.987 145 T CA -0.548 61.608 62.100 0.093 0.000 0.966 145 T CB 1.590 70.507 68.868 0.082 0.000 0.933 145 T HN 0.466 nan 8.240 nan 0.000 0.442 146 Q N 1.912 121.782 119.800 0.116 0.000 2.381 146 Q HA 0.560 4.947 4.340 0.077 0.000 0.263 146 Q C -0.760 175.307 176.000 0.113 0.000 1.030 146 Q CA -0.466 55.416 55.803 0.132 0.000 0.772 146 Q CB 1.683 30.511 28.738 0.149 0.000 1.232 146 Q HN 0.566 nan 8.270 nan 0.000 0.476 147 S N 3.148 118.911 115.700 0.105 0.000 2.521 147 S HA 0.673 5.190 4.470 0.077 0.000 0.295 147 S C -2.388 172.257 174.600 0.074 0.000 1.098 147 S CA -1.410 56.838 58.200 0.080 0.000 0.999 147 S CB 1.083 64.324 63.200 0.068 0.000 1.034 147 S HN 0.400 nan 8.310 nan 0.000 0.483 148 P HA 0.353 nan 4.420 nan 0.000 0.276 148 P C 0.297 177.630 177.300 0.055 0.000 1.261 148 P CA -0.438 62.691 63.100 0.049 0.000 0.800 148 P CB 0.911 32.631 31.700 0.033 0.000 1.066 149 A N 1.152 124.003 122.820 0.052 0.000 1.930 149 A HA 0.133 4.500 4.320 0.077 0.000 0.215 149 A C 1.269 178.878 177.584 0.040 0.000 1.176 149 A CA 0.954 53.023 52.037 0.054 0.000 0.632 149 A CB -0.475 18.559 19.000 0.057 0.000 0.819 149 A HN 0.541 nan 8.150 nan 0.000 0.445 150 I N -1.175 119.415 120.570 0.034 0.000 2.647 150 I HA 0.546 4.762 4.170 0.077 0.000 0.295 150 I C -0.643 175.486 176.117 0.021 0.000 1.078 150 I CA -0.297 61.018 61.300 0.026 0.000 1.048 150 I CB 2.107 40.123 38.000 0.025 0.000 1.239 150 I HN 0.236 nan 8.210 nan 0.000 0.421 151 M N 3.337 122.947 119.600 0.017 0.000 2.413 151 M HA 0.462 4.988 4.480 0.077 0.000 0.287 151 M C -1.745 174.558 176.300 0.006 0.000 1.186 151 M CA -0.182 55.123 55.300 0.009 0.000 0.927 151 M CB 2.485 35.086 32.600 0.001 0.000 1.715 151 M HN 0.544 nan 8.290 nan 0.000 0.478 152 S N 2.117 117.817 115.700 0.001 0.000 2.500 152 S HA 0.949 5.465 4.470 0.077 0.000 0.301 152 S C -1.229 173.365 174.600 -0.010 0.000 1.092 152 S CA -0.706 57.494 58.200 -0.001 0.000 1.030 152 S CB 1.885 65.086 63.200 0.002 0.000 1.031 152 S HN 0.732 nan 8.310 nan 0.000 0.483 153 A N 2.004 124.817 122.820 -0.012 0.000 2.486 153 A HA 0.796 5.162 4.320 0.077 0.000 0.300 153 A C -0.438 177.135 177.584 -0.018 0.000 1.048 153 A CA -0.715 51.309 52.037 -0.022 0.000 0.696 153 A CB 1.370 20.347 19.000 -0.037 0.000 1.278 153 A HN 0.615 nan 8.150 nan 0.000 0.405 154 S N 1.997 117.685 115.700 -0.020 0.000 2.610 154 S HA 0.561 5.077 4.470 0.077 0.000 0.273 154 S C -2.547 172.041 174.600 -0.021 0.000 1.274 154 S CA -0.866 57.324 58.200 -0.016 0.000 1.023 154 S CB 0.608 63.799 63.200 -0.015 0.000 0.962 154 S HN 0.562 nan 8.310 nan 0.000 0.523 155 P HA 0.183 nan 4.420 nan 0.000 0.264 155 P C 0.952 178.236 177.300 -0.026 0.000 1.183 155 P CA 1.064 64.153 63.100 -0.018 0.000 0.763 155 P CB 0.180 31.874 31.700 -0.009 0.000 0.807 156 G N 1.738 110.516 108.800 -0.037 0.000 2.254 156 G HA2 -0.198 3.808 3.960 0.077 0.000 0.225 156 G HA3 -0.198 3.808 3.960 0.077 0.000 0.225 156 G C 0.064 174.933 174.900 -0.052 0.000 1.003 156 G CA -0.403 44.672 45.100 -0.041 0.000 0.622 156 G HN 0.542 nan 8.290 nan 0.000 0.507 157 E N 0.997 121.165 120.200 -0.054 0.000 2.383 157 E HA 0.376 4.772 4.350 0.077 0.000 0.264 157 E C 0.291 176.840 176.600 -0.084 0.000 1.050 157 E CA -0.271 56.093 56.400 -0.060 0.000 0.896 157 E CB 0.892 30.561 29.700 -0.053 0.000 0.982 157 E HN 0.323 nan 8.360 nan 0.000 0.424 158 K N 2.222 122.571 120.400 -0.084 0.000 2.297 158 K HA 0.199 4.566 4.320 0.077 0.000 0.286 158 K C -1.147 175.385 176.600 -0.114 0.000 1.053 158 K CA -0.315 55.908 56.287 -0.107 0.000 0.940 158 K CB 0.617 33.063 32.500 -0.090 0.000 1.019 158 K HN 0.183 nan 8.250 nan 0.000 0.475 159 V N 3.724 123.546 119.914 -0.154 0.000 2.513 159 V HA 0.335 4.502 4.120 0.077 0.000 0.299 159 V C -0.430 175.558 176.094 -0.177 0.000 1.035 159 V CA -0.681 61.524 62.300 -0.158 0.000 0.889 159 V CB 1.938 33.649 31.823 -0.187 0.000 0.988 159 V HN 0.862 nan 8.190 nan 0.000 0.440 160 T N 6.185 120.656 114.554 -0.139 0.000 2.841 160 T HA 0.648 5.045 4.350 0.077 0.000 0.285 160 T C -0.663 173.971 174.700 -0.109 0.000 0.991 160 T CA -0.328 61.693 62.100 -0.133 0.000 0.966 160 T CB 0.984 69.800 68.868 -0.086 0.000 0.962 160 T HN 0.353 nan 8.240 nan 0.000 0.438 161 L N 3.447 124.584 121.223 -0.143 0.000 2.346 161 L HA 0.710 5.096 4.340 0.077 0.000 0.276 161 L C 0.599 177.523 176.870 0.091 0.000 1.006 161 L CA -0.952 53.856 54.840 -0.053 0.000 0.817 161 L CB 2.064 44.038 42.059 -0.142 0.000 1.272 161 L HN 0.702 nan 8.230 nan 0.000 0.421 162 T N -1.496 113.187 114.554 0.215 0.000 2.912 162 T HA 0.541 4.938 4.350 0.077 0.000 0.288 162 T C -0.720 174.208 174.700 0.379 0.000 1.030 162 T CA -0.770 61.507 62.100 0.296 0.000 1.020 162 T CB 1.944 70.911 68.868 0.164 0.000 1.056 162 T HN 0.653 nan 8.240 nan 0.000 0.480 163 c N 2.464 121.283 118.600 0.366 0.000 2.432 163 c HA 0.780 5.396 4.570 0.077 0.000 0.334 163 c C -0.094 174.118 174.090 0.203 0.000 1.155 163 c CA -0.426 56.031 56.329 0.214 0.000 1.335 163 c CB 0.231 42.756 42.510 0.024 0.000 1.964 163 c HN 1.067 nan 8.230 nan 0.000 0.444 164 S N 4.615 120.399 115.700 0.140 0.000 2.433 164 S HA 0.775 5.292 4.470 0.077 0.000 0.310 164 S C -0.023 174.639 174.600 0.103 0.000 1.097 164 S CA -0.081 58.193 58.200 0.122 0.000 1.103 164 S CB 0.878 64.133 63.200 0.091 0.000 0.992 164 S HN 1.387 nan 8.310 nan 0.000 0.469 165 A N 3.521 126.412 122.820 0.118 0.000 2.301 165 A HA 0.544 4.911 4.320 0.077 0.000 0.312 165 A C 1.183 178.806 177.584 0.066 0.000 1.182 165 A CA -0.238 51.849 52.037 0.084 0.000 0.826 165 A CB 0.587 19.646 19.000 0.100 0.000 1.134 165 A HN 1.287 nan 8.150 nan 0.000 0.501 166 S N 0.893 116.624 115.700 0.051 0.000 2.515 166 S HA 0.140 4.656 4.470 0.077 0.000 0.231 166 S C 0.724 175.347 174.600 0.038 0.000 0.987 166 S CA 0.865 59.091 58.200 0.044 0.000 0.936 166 S CB -0.222 63.004 63.200 0.043 0.000 0.766 166 S HN 1.019 nan 8.310 nan 0.000 0.528 167 S N -0.016 115.707 115.700 0.038 0.000 2.550 167 S HA 0.539 5.056 4.470 0.077 0.000 0.270 167 S C -0.638 173.984 174.600 0.036 0.000 1.145 167 S CA -0.561 57.657 58.200 0.031 0.000 0.852 167 S CB 1.782 64.996 63.200 0.024 0.000 1.119 167 S HN 0.354 nan 8.310 nan 0.000 0.465 168 S N 1.591 117.311 115.700 0.033 0.000 2.558 168 S HA 0.427 4.944 4.470 0.077 0.000 0.291 168 S C -0.117 174.499 174.600 0.027 0.000 1.306 168 S CA 0.286 58.512 58.200 0.044 0.000 1.056 168 S CB -0.466 62.751 63.200 0.029 0.000 0.836 168 S HN 1.359 nan 8.310 nan 0.000 0.504 169 V N 2.044 121.989 119.914 0.052 0.000 3.007 169 V HA 0.722 4.889 4.120 0.077 0.000 0.311 169 V C 0.028 176.127 176.094 0.010 0.000 1.120 169 V CA -0.961 61.325 62.300 -0.025 0.000 0.980 169 V CB 1.430 33.192 31.823 -0.101 0.000 1.033 169 V HN 0.822 nan 8.190 nan 0.000 0.429 170 S N 1.803 117.465 115.700 -0.062 0.000 2.498 170 S HA 0.149 4.666 4.470 0.077 0.000 0.281 170 S C 1.565 176.192 174.600 0.044 0.000 1.265 170 S CA 0.214 58.425 58.200 0.018 0.000 1.071 170 S CB 0.527 63.748 63.200 0.035 0.000 0.894 170 S HN 1.874 nan 8.310 nan 0.000 0.491 171 S N 3.673 119.449 115.700 0.127 0.000 2.465 171 S HA -0.134 4.383 4.470 0.077 0.000 0.241 171 S C 1.749 176.376 174.600 0.046 0.000 1.000 171 S CA 1.202 59.501 58.200 0.166 0.000 0.964 171 S CB -0.658 62.726 63.200 0.306 0.000 0.763 171 S HN 0.938 nan 8.310 nan 0.000 0.512 172 S N 0.215 115.928 115.700 0.021 0.000 2.562 172 S HA 0.090 4.606 4.470 0.077 0.000 0.221 172 S C 0.720 175.160 174.600 -0.267 0.000 0.975 172 S CA 0.081 58.251 58.200 -0.049 0.000 0.918 172 S CB -0.576 62.580 63.200 -0.073 0.000 0.772 172 S HN 0.734 nan 8.310 nan 0.000 0.531 173 H N 0.328 119.205 119.070 -0.322 0.000 2.528 173 H HA 0.477 5.076 4.556 0.073 0.000 0.282 173 H C -0.341 174.619 175.328 -0.613 0.000 1.097 173 H CA -0.490 55.020 56.048 -0.897 0.000 1.121 173 H CB 0.436 29.394 29.762 -1.340 0.000 1.590 173 H HN 0.235 nan 8.280 nan 0.000 0.553 174 L N 1.741 122.870 121.223 -0.157 0.000 2.280 174 L HA 0.335 4.722 4.340 0.077 0.000 0.287 174 L C -1.375 175.607 176.870 0.188 0.000 1.023 174 L CA -0.480 54.225 54.840 -0.224 0.000 0.819 174 L CB 0.031 41.676 42.059 -0.690 0.000 1.212 174 L HN 0.142 nan 8.230 nan 0.000 0.420 175 Y N 3.374 123.589 120.300 -0.142 0.000 2.549 175 Y HA 0.493 5.085 4.550 0.071 0.000 0.339 175 Y C -0.620 175.211 175.900 -0.115 0.000 1.053 175 Y CA -1.154 56.943 58.100 -0.006 0.000 1.105 175 Y CB 1.749 40.266 38.460 0.095 0.000 1.258 175 Y HN 0.509 nan 8.280 nan 0.000 0.478 176 W N 1.113 122.443 121.300 0.050 0.000 2.761 176 W HA 0.647 5.385 4.660 0.131 0.000 0.340 176 W C -1.586 174.872 176.519 -0.102 0.000 1.072 176 W CA -0.723 56.694 57.345 0.119 0.000 1.215 176 W CB 1.322 30.890 29.460 0.179 0.000 1.420 176 W HN 0.257 nan 8.180 nan 0.000 0.519 177 Y N 0.988 121.600 120.300 0.519 0.000 2.512 177 Y HA 0.383 4.972 4.550 0.065 0.000 0.348 177 Y C -0.172 175.734 175.900 0.009 0.000 0.990 177 Y CA -1.335 56.919 58.100 0.257 0.000 1.033 177 Y CB 2.306 40.843 38.460 0.127 0.000 1.259 177 Y HN 0.282 nan 8.280 nan 0.000 0.461 178 Q N 2.743 122.420 119.800 -0.205 0.000 2.337 178 Q HA 0.475 4.861 4.340 0.077 0.000 0.266 178 Q C -1.608 174.091 176.000 -0.502 0.000 1.023 178 Q CA -0.817 54.500 55.803 -0.810 0.000 0.829 178 Q CB 2.235 29.950 28.738 -1.706 0.000 1.306 178 Q HN 0.828 nan 8.270 nan 0.000 0.449 179 Q N 3.020 122.546 119.800 -0.457 0.000 2.315 179 Q HA 0.432 4.818 4.340 0.077 0.000 0.273 179 Q C -1.766 174.094 176.000 -0.233 0.000 1.053 179 Q CA -0.573 55.075 55.803 -0.258 0.000 0.817 179 Q CB 1.988 30.681 28.738 -0.075 0.000 1.326 179 Q HN 0.535 nan 8.270 nan 0.000 0.423 180 K N 3.242 123.541 120.400 -0.168 0.000 2.259 180 K HA 0.542 4.909 4.320 0.077 0.000 0.249 180 K C -2.488 174.082 176.600 -0.051 0.000 0.942 180 K CA -2.062 54.156 56.287 -0.114 0.000 0.816 180 K CB 1.732 34.168 32.500 -0.107 0.000 1.155 180 K HN 0.492 nan 8.250 nan 0.000 0.428 181 P HA -0.126 nan 4.420 nan 0.000 0.263 181 P C 0.425 177.732 177.300 0.011 0.000 1.175 181 P CA 0.913 64.014 63.100 0.002 0.000 0.761 181 P CB 0.350 32.053 31.700 0.005 0.000 0.794 182 G N 0.815 109.632 108.800 0.029 0.000 2.153 182 G HA2 -0.204 3.803 3.960 0.077 0.000 0.252 182 G HA3 -0.204 3.803 3.960 0.077 0.000 0.252 182 G C 0.139 175.068 174.900 0.048 0.000 0.994 182 G CA 0.361 45.485 45.100 0.039 0.000 0.698 182 G HN 0.892 nan 8.290 nan 0.000 0.521 183 S N -1.343 114.384 115.700 0.044 0.000 2.607 183 S HA 0.805 5.321 4.470 0.077 0.000 0.273 183 S C 0.239 174.855 174.600 0.026 0.000 1.148 183 S CA 0.597 58.822 58.200 0.041 0.000 0.833 183 S CB 1.545 64.745 63.200 -0.001 0.000 1.130 183 S HN 1.616 nan 8.310 nan 0.000 0.470 184 S N 2.051 117.755 115.700 0.007 0.000 2.669 184 S HA 0.686 5.202 4.470 0.077 0.000 0.270 184 S C -2.946 171.398 174.600 -0.427 0.000 1.225 184 S CA -1.172 56.910 58.200 -0.198 0.000 0.991 184 S CB 0.414 63.567 63.200 -0.078 0.000 0.987 184 S HN 0.479 nan 8.310 nan 0.000 0.552 185 P HA 0.234 nan 4.420 nan 0.000 0.268 185 P C -0.904 175.932 177.300 -0.774 0.000 1.204 185 P CA -0.064 62.498 63.100 -0.897 0.000 0.768 185 P CB 0.269 31.031 31.700 -1.564 0.000 0.842 186 K N 2.467 122.686 120.400 -0.302 0.000 2.292 186 K HA 0.373 4.740 4.320 0.077 0.000 0.257 186 K C -0.572 176.119 176.600 0.152 0.000 0.940 186 K CA -1.185 55.058 56.287 -0.074 0.000 0.811 186 K CB 1.464 33.998 32.500 0.057 0.000 1.120 186 K HN 0.275 nan 8.250 nan 0.000 0.428 187 L N 3.175 124.477 121.223 0.132 0.000 2.513 187 L HA -0.056 4.330 4.340 0.077 0.000 0.272 187 L C 0.282 177.208 176.870 0.092 0.000 1.187 187 L CA 0.931 55.759 54.840 -0.020 0.000 0.895 187 L CB -0.061 42.009 42.059 0.018 0.000 1.147 187 L HN 0.794 nan 8.230 nan 0.000 0.483 188 W N 5.478 126.635 121.300 -0.239 0.000 2.798 188 W HA 0.312 5.017 4.660 0.076 0.000 0.260 188 W C -0.035 176.407 176.519 -0.130 0.000 1.165 188 W CA -0.189 57.057 57.345 -0.164 0.000 1.501 188 W CB 0.566 29.965 29.460 -0.102 0.000 1.023 188 W HN 0.331 nan 8.180 nan 0.000 0.615 189 I N 0.977 121.577 120.570 0.050 0.000 2.607 189 I HA 0.174 4.390 4.170 0.077 0.000 0.290 189 I C -1.246 174.757 176.117 -0.191 0.000 1.129 189 I CA -1.152 60.123 61.300 -0.041 0.000 1.042 189 I CB 2.080 40.133 38.000 0.087 0.000 1.242 189 I HN -0.182 nan 8.210 nan 0.000 0.421 190 Y N 2.563 122.599 120.300 -0.439 0.000 2.429 190 Y HA 0.653 5.248 4.550 0.075 0.000 0.342 190 Y C 0.402 176.060 175.900 -0.403 0.000 1.004 190 Y CA -1.372 56.171 58.100 -0.928 0.000 1.075 190 Y CB 1.700 39.665 38.460 -0.824 0.000 1.214 190 Y HN 0.567 nan 8.280 nan 0.000 0.455 191 S N 2.827 118.418 115.700 -0.183 0.000 3.667 191 S HA -0.262 4.255 4.470 0.077 0.000 0.405 191 S C 0.874 175.450 174.600 -0.041 0.000 0.913 191 S CA 1.066 59.286 58.200 0.033 0.000 1.288 191 S CB -1.998 61.260 63.200 0.097 0.000 0.905 191 S HN 1.210 nan 8.310 nan 0.000 0.550 192 T N -1.032 113.543 114.554 0.035 0.000 11.768 192 T HA -0.375 4.022 4.350 0.077 0.000 0.418 192 T C 1.046 175.798 174.700 0.087 0.000 1.447 192 T CA 2.865 65.048 62.100 0.138 0.000 2.407 192 T CB -1.512 67.489 68.868 0.222 0.000 2.876 192 T HN 1.662 nan 8.240 nan 0.000 0.925 193 S N -0.063 115.599 115.700 -0.062 0.000 3.009 193 S HA 0.326 4.842 4.470 0.077 0.000 0.254 193 S C -0.353 174.101 174.600 -0.244 0.000 1.004 193 S CA -0.697 57.436 58.200 -0.112 0.000 1.119 193 S CB 0.461 63.622 63.200 -0.065 0.000 1.075 193 S HN 0.476 nan 8.310 nan 0.000 0.618 194 N N 2.467 120.886 118.700 -0.468 0.000 2.425 194 N HA 0.427 5.213 4.740 0.077 0.000 0.268 194 N C -0.666 174.495 175.510 -0.581 0.000 0.991 194 N CA -0.334 52.294 53.050 -0.703 0.000 0.931 194 N CB 1.576 39.179 38.487 -1.474 0.000 1.130 194 N HN 0.378 nan 8.380 nan 0.000 0.493 195 L N 1.485 122.527 121.223 -0.300 0.000 2.426 195 L HA 0.350 4.736 4.340 0.077 0.000 0.271 195 L C 1.168 177.998 176.870 -0.067 0.000 1.169 195 L CA -0.482 54.225 54.840 -0.223 0.000 0.836 195 L CB 0.430 42.357 42.059 -0.222 0.000 1.112 195 L HN 0.414 nan 8.230 nan 0.000 0.465 196 A N 2.287 125.031 122.820 -0.126 0.000 2.257 196 A HA 0.367 4.733 4.320 0.077 0.000 0.289 196 A C 0.250 177.735 177.584 -0.166 0.000 1.095 196 A CA -0.352 51.649 52.037 -0.059 0.000 0.836 196 A CB 0.916 19.850 19.000 -0.109 0.000 1.111 196 A HN 0.681 nan 8.150 nan 0.000 0.497 197 S N -0.664 114.962 115.700 -0.123 0.000 2.533 197 S HA 0.433 4.949 4.470 0.077 0.000 0.282 197 S C 1.175 175.676 174.600 -0.165 0.000 1.304 197 S CA 0.890 59.019 58.200 -0.119 0.000 1.063 197 S CB -0.165 62.990 63.200 -0.074 0.000 0.881 197 S HN 2.482 nan 8.310 nan 0.000 0.493 198 G N 2.724 111.421 108.800 -0.172 0.000 2.176 198 G HA2 -0.193 3.814 3.960 0.077 0.000 0.232 198 G HA3 -0.193 3.814 3.960 0.077 0.000 0.232 198 G C -0.113 174.581 174.900 -0.344 0.000 0.986 198 G CA -0.042 44.952 45.100 -0.178 0.000 0.643 198 G HN 1.117 nan 8.290 nan 0.000 0.522 199 V N 1.811 121.422 119.914 -0.505 0.000 2.394 199 V HA 0.536 4.703 4.120 0.077 0.000 0.282 199 V C -1.572 174.320 176.094 -0.336 0.000 1.031 199 V CA -1.700 60.130 62.300 -0.783 0.000 0.881 199 V CB 1.458 32.569 31.823 -1.187 0.000 0.982 199 V HN 0.146 nan 8.190 nan 0.000 0.451 200 P HA 0.203 nan 4.420 nan 0.000 0.268 200 P C 0.549 177.909 177.300 0.101 0.000 1.204 200 P CA -0.216 62.924 63.100 0.067 0.000 0.768 200 P CB 0.855 32.689 31.700 0.223 0.000 0.842 201 A N 3.858 126.698 122.820 0.033 0.000 2.248 201 A HA -0.170 4.197 4.320 0.077 0.000 0.210 201 A C 1.831 179.431 177.584 0.027 0.000 1.174 201 A CA 0.875 52.920 52.037 0.013 0.000 0.750 201 A CB -0.858 18.133 19.000 -0.016 0.000 0.780 201 A HN 0.672 nan 8.150 nan 0.000 0.478 202 R N -1.940 118.588 120.500 0.047 0.000 2.280 202 R HA 0.093 4.479 4.340 0.077 0.000 0.207 202 R C -0.356 175.860 176.300 -0.140 0.000 1.043 202 R CA 0.270 56.336 56.100 -0.056 0.000 1.006 202 R CB -0.425 29.818 30.300 -0.095 0.000 0.885 202 R HN 0.319 nan 8.270 nan 0.000 0.467 203 F N 1.456 121.368 119.950 -0.063 0.000 2.377 203 F HA 0.372 4.942 4.527 0.073 0.000 0.328 203 F C 0.653 176.379 175.800 -0.122 0.000 1.094 203 F CA -0.090 57.864 58.000 -0.078 0.000 1.093 203 F CB 1.657 40.631 39.000 -0.044 0.000 1.214 203 F HN 0.127 nan 8.300 nan 0.000 0.518 204 S N 0.350 116.069 115.700 0.033 0.000 2.565 204 S HA 0.880 5.396 4.470 0.077 0.000 0.269 204 S C -0.919 173.623 174.600 -0.097 0.000 1.153 204 S CA -0.661 57.511 58.200 -0.047 0.000 0.835 204 S CB 1.579 64.739 63.200 -0.067 0.000 1.122 204 S HN 1.047 nan 8.310 nan 0.000 0.462 205 G N 0.131 108.877 108.800 -0.090 0.000 2.660 205 G HA2 0.817 4.824 3.960 0.077 0.000 0.294 205 G HA3 0.817 4.824 3.960 0.077 0.000 0.294 205 G C -0.877 174.029 174.900 0.009 0.000 1.369 205 G CA -0.315 44.739 45.100 -0.077 0.000 0.912 205 G HN 1.829 nan 8.290 nan 0.000 0.479 206 S N -1.250 114.501 115.700 0.085 0.000 2.611 206 S HA 0.958 5.474 4.470 0.077 0.000 0.268 206 S C -0.221 174.474 174.600 0.159 0.000 1.156 206 S CA -0.023 58.233 58.200 0.094 0.000 0.817 206 S CB 1.646 64.857 63.200 0.019 0.000 1.122 206 S HN 2.639 nan 8.310 nan 0.000 0.466 207 G N -0.274 108.557 108.800 0.053 0.000 2.359 207 G HA2 0.492 4.498 3.960 0.077 0.000 0.314 207 G HA3 0.492 4.498 3.960 0.077 0.000 0.314 207 G C -0.942 173.726 174.900 -0.387 0.000 1.364 207 G CA 0.038 45.006 45.100 -0.220 0.000 0.978 207 G HN 1.707 nan 8.290 nan 0.000 0.615 208 S N -1.672 113.556 115.700 -0.786 0.000 2.595 208 S HA 0.787 5.303 4.470 0.077 0.000 0.270 208 S C 0.981 175.324 174.600 -0.428 0.000 1.145 208 S CA 1.279 59.217 58.200 -0.437 0.000 0.825 208 S CB 0.956 64.065 63.200 -0.152 0.000 1.107 208 S HN 2.930 nan 8.310 nan 0.000 0.461 209 G N 2.152 110.898 108.800 -0.090 0.000 2.677 209 G HA2 -0.341 3.665 3.960 0.077 0.000 0.321 209 G HA3 -0.341 3.665 3.960 0.077 0.000 0.321 209 G C 0.818 175.758 174.900 0.067 0.000 1.181 209 G CA 1.726 46.819 45.100 -0.012 0.000 0.965 209 G HN 1.991 nan 8.290 nan 0.000 0.548 210 T N -2.828 111.722 114.554 -0.007 0.000 3.132 210 T HA 0.634 5.031 4.350 0.077 0.000 0.274 210 T C 0.356 175.077 174.700 0.035 0.000 1.011 210 T CA 1.174 63.326 62.100 0.086 0.000 0.899 210 T CB 0.606 69.506 68.868 0.054 0.000 1.089 210 T HN 1.340 nan 8.240 nan 0.000 0.543 211 S N 0.652 116.208 115.700 -0.240 0.000 2.707 211 S HA 0.719 5.235 4.470 0.077 0.000 0.303 211 S C -1.782 172.525 174.600 -0.489 0.000 1.132 211 S CA -0.603 57.471 58.200 -0.209 0.000 1.046 211 S CB 0.528 63.641 63.200 -0.146 0.000 1.004 211 S HN 0.401 nan 8.310 nan 0.000 0.483 212 Y N 1.368 121.742 120.300 0.123 0.000 2.609 212 Y HA 0.727 5.310 4.550 0.056 0.000 0.342 212 Y C 0.233 176.311 175.900 0.298 0.000 1.058 212 Y CA -0.722 57.500 58.100 0.203 0.000 1.055 212 Y CB 2.254 40.859 38.460 0.241 0.000 1.292 212 Y HN 0.672 nan 8.280 nan 0.000 0.476 213 S N 1.220 117.193 115.700 0.456 0.000 2.547 213 S HA 0.717 5.234 4.470 0.077 0.000 0.270 213 S C -2.103 172.471 174.600 -0.044 0.000 1.150 213 S CA -0.879 57.481 58.200 0.266 0.000 0.850 213 S CB 1.637 64.894 63.200 0.096 0.000 1.118 213 S HN 0.850 nan 8.310 nan 0.000 0.461 214 L N 1.620 122.561 121.223 -0.469 0.000 2.346 214 L HA 0.854 5.240 4.340 0.077 0.000 0.276 214 L C -1.178 175.454 176.870 -0.397 0.000 1.006 214 L CA -0.053 54.348 54.840 -0.732 0.000 0.817 214 L CB 2.058 43.195 42.059 -1.537 0.000 1.272 214 L HN 0.945 nan 8.230 nan 0.000 0.421 215 T N 5.502 119.893 114.554 -0.272 0.000 2.886 215 T HA 0.559 4.955 4.350 0.077 0.000 0.292 215 T C -0.523 174.003 174.700 -0.290 0.000 1.012 215 T CA -0.295 61.663 62.100 -0.236 0.000 0.982 215 T CB 1.564 70.331 68.868 -0.167 0.000 1.018 215 T HN 0.398 nan 8.240 nan 0.000 0.451 216 I N 2.686 123.027 120.570 -0.381 0.000 2.355 216 I HA 0.202 4.418 4.170 0.077 0.000 0.288 216 I C 1.579 177.493 176.117 -0.339 0.000 0.999 216 I CA -0.624 60.335 61.300 -0.569 0.000 1.163 216 I CB 1.849 39.441 38.000 -0.679 0.000 1.316 216 I HN 0.791 nan 8.210 nan 0.000 0.454 217 S N 3.144 118.677 115.700 -0.278 0.000 2.368 217 S HA -0.111 4.405 4.470 0.077 0.000 0.225 217 S C 0.951 175.457 174.600 -0.156 0.000 1.030 217 S CA 0.613 58.707 58.200 -0.177 0.000 0.999 217 S CB -0.023 63.098 63.200 -0.133 0.000 0.844 217 S HN 0.613 nan 8.310 nan 0.000 0.459 218 S N 0.567 116.163 115.700 -0.173 0.000 2.775 218 S HA 0.540 5.056 4.470 0.077 0.000 0.277 218 S C -0.665 173.853 174.600 -0.136 0.000 1.156 218 S CA -0.737 57.387 58.200 -0.126 0.000 1.081 218 S CB 0.738 63.887 63.200 -0.085 0.000 1.054 218 S HN 0.392 nan 8.310 nan 0.000 0.482 219 M N 4.926 124.451 119.600 -0.125 0.000 2.338 219 M HA 0.242 4.769 4.480 0.077 0.000 0.360 219 M C -0.278 175.994 176.300 -0.048 0.000 1.547 219 M CA 1.033 56.273 55.300 -0.101 0.000 1.001 219 M CB 0.060 32.613 32.600 -0.078 0.000 2.008 219 M HN 0.529 nan 8.290 nan 0.000 0.464 220 E N 3.587 123.777 120.200 -0.017 0.000 2.235 220 E HA 0.484 4.881 4.350 0.077 0.000 0.265 220 E C 0.464 177.090 176.600 0.043 0.000 0.940 220 E CA 0.119 56.533 56.400 0.022 0.000 0.819 220 E CB 1.451 31.183 29.700 0.053 0.000 1.206 220 E HN 0.778 nan 8.360 nan 0.000 0.409 221 A N 1.819 124.663 122.820 0.039 0.000 1.978 221 A HA -0.230 4.136 4.320 0.077 0.000 0.220 221 A C 1.585 179.203 177.584 0.058 0.000 1.170 221 A CA 2.044 54.105 52.037 0.040 0.000 0.636 221 A CB -0.565 18.453 19.000 0.030 0.000 0.810 221 A HN 0.682 nan 8.150 nan 0.000 0.448 222 E N -0.505 119.742 120.200 0.079 0.000 2.482 222 E HA -0.107 4.289 4.350 0.077 0.000 0.196 222 E C 0.199 176.879 176.600 0.134 0.000 1.047 222 E CA 0.842 57.299 56.400 0.095 0.000 0.869 222 E CB -0.181 29.586 29.700 0.111 0.000 0.836 222 E HN 0.476 nan 8.360 nan 0.000 0.520 223 D N 1.478 121.983 120.400 0.174 0.000 2.349 223 D HA 0.073 4.759 4.640 0.077 0.000 0.215 223 D C 0.309 176.741 176.300 0.219 0.000 1.016 223 D CA 0.424 54.594 54.000 0.284 0.000 0.870 223 D CB 0.233 41.218 40.800 0.308 0.000 0.917 223 D HN 0.279 nan 8.370 nan 0.000 0.524 224 A N 0.789 123.676 122.820 0.112 0.000 2.491 224 A HA 0.519 4.885 4.320 0.077 0.000 0.261 224 A C 0.468 178.057 177.584 0.008 0.000 1.101 224 A CA 0.437 52.518 52.037 0.074 0.000 0.772 224 A CB 0.111 19.134 19.000 0.039 0.000 1.043 224 A HN 0.224 nan 8.150 nan 0.000 0.501 225 A N 2.071 124.882 122.820 -0.015 0.000 2.462 225 A HA 0.663 5.030 4.320 0.077 0.000 0.299 225 A C -0.252 177.187 177.584 -0.241 0.000 1.047 225 A CA -0.180 51.741 52.037 -0.193 0.000 0.581 225 A CB -0.211 18.546 19.000 -0.404 0.000 1.466 225 A HN 1.102 nan 8.150 nan 0.000 0.616 226 S N -0.736 114.719 115.700 -0.408 0.000 2.565 226 S HA 0.770 5.287 4.470 0.077 0.000 0.290 226 S C -1.659 172.476 174.600 -0.775 0.000 1.150 226 S CA -0.002 57.931 58.200 -0.444 0.000 1.058 226 S CB 0.519 63.497 63.200 -0.370 0.000 1.032 226 S HN 0.451 nan 8.310 nan 0.000 0.510 227 Y N 1.369 121.350 120.300 -0.533 0.000 2.406 227 Y HA 0.575 5.166 4.550 0.069 0.000 0.340 227 Y C -0.815 174.851 175.900 -0.389 0.000 0.975 227 Y CA -0.832 57.095 58.100 -0.289 0.000 1.056 227 Y CB 1.124 39.582 38.460 -0.004 0.000 1.210 227 Y HN 0.523 nan 8.280 nan 0.000 0.448 228 F N 2.001 122.179 119.950 0.379 0.000 2.540 228 F HA 0.628 5.185 4.527 0.049 0.000 0.317 228 F C 0.008 175.939 175.800 0.218 0.000 1.104 228 F CA -1.244 56.926 58.000 0.284 0.000 0.913 228 F CB 1.209 40.345 39.000 0.227 0.000 1.170 228 F HN 0.541 nan 8.300 nan 0.000 0.450 229 c N 0.641 119.251 118.600 0.016 0.000 2.351 229 c HA 0.831 5.447 4.570 0.077 0.000 0.359 229 c C -0.399 173.684 174.090 -0.012 0.000 1.193 229 c CA -0.569 55.471 56.329 -0.482 0.000 2.270 229 c CB 0.707 42.566 42.510 -1.086 0.000 2.369 229 c HN 0.947 nan 8.230 nan 0.000 0.553 230 H N 0.429 119.369 119.070 -0.216 0.000 2.851 230 H HA 0.587 5.183 4.556 0.067 0.000 0.372 230 H C -1.210 173.933 175.328 -0.308 0.000 1.158 230 H CA -0.050 55.806 56.048 -0.319 0.000 1.159 230 H CB 1.574 31.234 29.762 -0.169 0.000 1.757 230 H HN 0.899 nan 8.280 nan 0.000 0.546 231 Q N 5.008 124.299 119.800 -0.849 0.000 2.321 231 Q HA 0.201 4.587 4.340 0.077 0.000 0.270 231 Q C -1.356 174.145 176.000 -0.833 0.000 1.032 231 Q CA -0.767 54.620 55.803 -0.694 0.000 0.784 231 Q CB 0.984 29.493 28.738 -0.381 0.000 1.264 231 Q HN 0.935 nan 8.270 nan 0.000 0.448 232 W N 3.914 124.575 121.300 -1.065 0.000 1.887 232 W HA 0.309 5.008 4.660 0.066 0.000 0.324 232 W C -0.088 175.939 176.519 -0.820 0.000 0.892 232 W CA -0.407 56.151 57.345 -1.312 0.000 2.330 232 W CB -0.822 27.297 29.460 -2.235 0.000 1.197 232 W HN 0.517 nan 8.180 nan 0.000 0.547 233 S N 0.825 116.133 115.700 -0.652 0.000 2.425 233 S HA 0.064 4.581 4.470 0.077 0.000 0.225 233 S C 0.638 175.042 174.600 -0.327 0.000 1.024 233 S CA 0.992 58.800 58.200 -0.653 0.000 0.951 233 S CB 0.102 63.030 63.200 -0.454 0.000 0.796 233 S HN 0.192 nan 8.310 nan 0.000 0.498 234 S N -0.414 115.191 115.700 -0.158 0.000 2.542 234 S HA 0.694 5.210 4.470 0.077 0.000 0.293 234 S C -1.468 173.179 174.600 0.079 0.000 1.089 234 S CA -0.702 57.513 58.200 0.025 0.000 0.961 234 S CB 0.603 63.810 63.200 0.012 0.000 1.062 234 S HN 0.239 nan 8.310 nan 0.000 0.483 235 F N 4.186 124.122 119.950 -0.023 0.000 2.404 235 F HA 0.482 5.059 4.527 0.084 0.000 0.339 235 F C -1.538 174.276 175.800 0.023 0.000 1.105 235 F CA -1.736 56.182 58.000 -0.137 0.000 1.087 235 F CB 1.023 39.791 39.000 -0.387 0.000 1.143 235 F HN 0.375 nan 8.300 nan 0.000 0.491 236 P HA 0.217 nan 4.420 nan 0.000 0.282 236 P C -0.742 176.546 177.300 -0.021 0.000 1.249 236 P CA -0.345 62.838 63.100 0.138 0.000 0.806 236 P CB 0.697 32.563 31.700 0.276 0.000 0.984 237 F N 0.645 120.478 119.950 -0.195 0.000 2.545 237 F HA 0.281 4.849 4.527 0.068 0.000 0.348 237 F C 1.645 177.381 175.800 -0.106 0.000 1.163 237 F CA 0.136 57.924 58.000 -0.354 0.000 1.331 237 F CB -0.627 37.980 39.000 -0.654 0.000 1.138 237 F HN 0.324 nan 8.300 nan 0.000 0.602 238 T N -1.502 113.069 114.554 0.028 0.000 2.865 238 T HA 0.790 5.187 4.350 0.077 0.000 0.294 238 T C -1.183 173.491 174.700 -0.043 0.000 1.119 238 T CA -0.906 61.257 62.100 0.106 0.000 1.007 238 T CB 1.776 70.704 68.868 0.100 0.000 1.225 238 T HN 0.204 nan 8.240 nan 0.000 0.515 239 F N -0.345 119.720 119.950 0.193 0.000 2.577 239 F HA 0.718 5.284 4.527 0.065 0.000 0.318 239 F C 1.023 176.900 175.800 0.129 0.000 1.065 239 F CA -0.648 57.449 58.000 0.162 0.000 0.929 239 F CB 2.037 41.056 39.000 0.031 0.000 1.237 239 F HN 1.036 nan 8.300 nan 0.000 0.468 240 G N 0.045 109.035 108.800 0.317 0.000 2.562 240 G HA2 0.353 4.360 3.960 0.077 0.000 0.275 240 G HA3 0.353 4.360 3.960 0.077 0.000 0.275 240 G C 0.633 175.728 174.900 0.326 0.000 1.196 240 G CA -0.126 45.119 45.100 0.242 0.000 0.908 240 G HN 0.736 nan 8.290 nan 0.000 0.524 241 S N -0.378 115.470 115.700 0.246 0.000 2.383 241 S HA 0.231 4.748 4.470 0.077 0.000 0.229 241 S C 1.411 176.207 174.600 0.327 0.000 1.030 241 S CA 0.839 59.187 58.200 0.247 0.000 1.002 241 S CB -0.758 62.544 63.200 0.169 0.000 0.829 241 S HN 2.361 nan 8.310 nan 0.000 0.467 242 G N -0.559 108.404 108.800 0.271 0.000 2.650 242 G HA2 0.147 4.154 3.960 0.077 0.000 0.686 242 G HA3 0.147 4.154 3.960 0.077 0.000 0.686 242 G C -0.769 174.125 174.900 -0.011 0.000 1.205 242 G CA -0.565 44.576 45.100 0.067 0.000 0.781 242 G HN 0.406 nan 8.290 nan 0.000 0.648 243 T N 1.480 115.975 114.554 -0.097 0.000 2.840 243 T HA 0.535 4.931 4.350 0.077 0.000 0.287 243 T C 0.072 174.754 174.700 -0.030 0.000 0.991 243 T CA -0.581 61.519 62.100 -0.001 0.000 0.964 243 T CB 1.584 70.500 68.868 0.080 0.000 0.954 243 T HN 0.693 nan 8.240 nan 0.000 0.438 244 K N 3.676 124.068 120.400 -0.014 0.000 2.253 244 K HA 0.510 4.877 4.320 0.077 0.000 0.277 244 K C -0.913 175.709 176.600 0.036 0.000 1.053 244 K CA -0.757 55.524 56.287 -0.009 0.000 0.892 244 K CB 0.516 33.012 32.500 -0.006 0.000 1.102 244 K HN 0.335 nan 8.250 nan 0.000 0.469 245 L N 4.315 125.585 121.223 0.079 0.000 2.295 245 L HA 0.375 4.761 4.340 0.077 0.000 0.285 245 L C -0.982 175.920 176.870 0.054 0.000 1.035 245 L CA 0.238 55.125 54.840 0.078 0.000 0.806 245 L CB 1.283 43.423 42.059 0.134 0.000 1.214 245 L HN 0.698 nan 8.230 nan 0.000 0.426 246 E N 4.952 125.170 120.200 0.031 0.000 2.320 246 E HA 0.550 4.947 4.350 0.077 0.000 0.264 246 E C -1.163 175.446 176.600 0.016 0.000 0.923 246 E CA -0.928 55.485 56.400 0.022 0.000 0.796 246 E CB 2.378 32.087 29.700 0.015 0.000 1.262 246 E HN 0.555 nan 8.360 nan 0.000 0.428 247 I N 0.017 120.595 120.570 0.014 0.000 2.392 247 I HA 0.391 4.607 4.170 0.077 0.000 0.295 247 I C 0.094 176.214 176.117 0.006 0.000 0.985 247 I CA -1.030 60.275 61.300 0.009 0.000 1.221 247 I CB 0.896 38.904 38.000 0.012 0.000 1.366 247 I HN 0.175 nan 8.210 nan 0.000 0.467 248 K N 4.345 124.746 120.400 0.002 0.000 2.149 248 K HA 0.479 4.845 4.320 0.077 0.000 0.245 248 K C -0.469 176.132 176.600 0.002 0.000 1.024 248 K CA -0.656 55.632 56.287 0.001 0.000 0.899 248 K CB 0.376 32.875 32.500 -0.002 0.000 1.038 248 K HN 0.469 nan 8.250 nan 0.000 0.496 249 R N -0.965 119.537 120.500 0.002 0.000 1.357 249 R HA -0.080 4.306 4.340 0.077 0.000 0.416 249 R C -1.095 175.207 176.300 0.004 0.000 1.216 249 R CA 0.247 56.349 56.100 0.003 0.000 0.678 249 R CB -1.791 28.511 30.300 0.002 0.000 2.527 249 R HN 0.928 nan 8.270 nan 0.000 0.505 250 A N 0.000 122.823 122.820 0.004 0.000 2.254 250 A HA 0.000 4.366 4.320 0.077 0.000 0.244 250 A CA 0.000 52.040 52.037 0.005 0.000 0.836 250 A CB 0.000 19.003 19.000 0.005 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486