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 3e3h_1_A DATA FIRST_RESID 30 DATA SEQUENCE SIGTGDRINT VRGPITISEA GFTLTHEHIC GSSAGFLRAW PEFFGSRKAL DATA SEQUENCE AEKAVRGLRR ARAAGVRTIV DVSTFDIGRD VSLLAEVSRA ADVHIVAATG DATA SEQUENCE LWFDPPLSMR LRSVEELTQF FLREIQYGIE DTGIRAGIIX VATTGKATPF DATA SEQUENCE QELVLKAAAR ASLATGVPVT THTAASQRDG EQQAAIFESE GLSPSRVCIG DATA SEQUENCE HSDDTDDLSY LTALAARGYL IGLDRIPFSA IGLEDNASAS ALLGIRSWQT DATA SEQUENCE RALLIKALID QGYMKQILVS NDWLFGFSSY VTNIMDVMDR VNPDGMAFIP DATA SEQUENCE LRVIPFLREK GVPQETLAGI TVTNPARFLS PTLRAS 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.585 174.600 -0.025 0.000 1.055 30 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 30 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 31 I N 0.713 121.266 120.570 -0.028 0.000 2.769 31 I HA 0.679 4.847 4.170 -0.002 0.000 0.298 31 I C 0.784 176.881 176.117 -0.033 0.000 1.128 31 I CA -0.263 61.021 61.300 -0.027 0.000 1.031 31 I CB 1.844 39.830 38.000 -0.023 0.000 1.235 31 I HN 1.125 nan 8.210 nan 0.000 0.423 32 G N 1.304 110.086 108.800 -0.031 0.000 2.451 32 G HA2 0.456 4.415 3.960 -0.002 0.000 0.303 32 G HA3 0.456 4.415 3.960 -0.002 0.000 0.303 32 G C 0.549 175.428 174.900 -0.034 0.000 1.166 32 G CA 0.052 45.131 45.100 -0.035 0.000 0.884 32 G HN 0.694 nan 8.290 nan 0.000 0.514 33 T N -2.667 111.863 114.554 -0.039 0.000 3.069 33 T HA 0.439 4.788 4.350 -0.002 0.000 0.252 33 T C 1.374 176.055 174.700 -0.032 0.000 1.053 33 T CA 0.929 63.008 62.100 -0.035 0.000 0.964 33 T CB 0.471 69.315 68.868 -0.040 0.000 1.005 33 T HN 1.687 nan 8.240 nan 0.000 0.532 34 G N 0.698 109.478 108.800 -0.033 0.000 3.578 34 G HA2 0.012 3.970 3.960 -0.002 0.000 0.220 34 G HA3 0.012 3.970 3.960 -0.002 0.000 0.220 34 G C -0.166 174.714 174.900 -0.032 0.000 0.933 34 G CA -0.017 45.065 45.100 -0.030 0.000 0.847 34 G HN 0.308 nan 8.290 nan 0.000 0.612 35 D N 0.027 120.405 120.400 -0.037 0.000 2.746 35 D HA -0.118 4.520 4.640 -0.002 0.000 0.236 35 D C 0.425 176.700 176.300 -0.043 0.000 1.129 35 D CA 1.393 55.370 54.000 -0.038 0.000 0.691 35 D CB -0.600 40.182 40.800 -0.031 0.000 1.077 35 D HN 0.677 nan 8.370 nan 0.000 0.432 36 R N -0.374 120.097 120.500 -0.049 0.000 2.725 36 R HA 0.668 5.006 4.340 -0.002 0.000 0.277 36 R C -0.109 176.152 176.300 -0.066 0.000 0.987 36 R CA -0.808 55.259 56.100 -0.056 0.000 0.901 36 R CB 1.860 32.130 30.300 -0.050 0.000 1.207 36 R HN -0.033 nan 8.270 nan 0.000 0.463 37 I N 1.835 122.360 120.570 -0.076 0.000 2.377 37 I HA 0.246 4.414 4.170 -0.002 0.000 0.293 37 I C -0.212 175.858 176.117 -0.079 0.000 0.987 37 I CA -0.700 60.551 61.300 -0.081 0.000 1.185 37 I CB 1.780 39.730 38.000 -0.084 0.000 1.341 37 I HN 0.444 nan 8.210 nan 0.000 0.455 38 N N 4.063 122.721 118.700 -0.070 0.000 2.470 38 N HA 0.283 5.021 4.740 -0.002 0.000 0.268 38 N C -0.304 175.176 175.510 -0.050 0.000 1.136 38 N CA -0.185 52.830 53.050 -0.059 0.000 0.961 38 N CB 0.934 39.386 38.487 -0.057 0.000 1.067 38 N HN 0.655 nan 8.380 nan 0.000 0.468 39 T N -2.656 111.876 114.554 -0.037 0.000 2.910 39 T HA 0.249 4.597 4.350 -0.002 0.000 0.287 39 T C 1.191 175.891 174.700 -0.001 0.000 1.050 39 T CA -0.951 61.144 62.100 -0.010 0.000 1.011 39 T CB 1.018 69.897 68.868 0.018 0.000 1.195 39 T HN 0.182 nan 8.240 nan 0.000 0.540 40 V N -1.084 118.838 119.914 0.013 0.000 3.241 40 V HA 0.185 4.303 4.120 -0.002 0.000 0.269 40 V C 1.756 177.857 176.094 0.011 0.000 1.151 40 V CA 0.794 63.099 62.300 0.008 0.000 1.158 40 V CB -1.258 30.572 31.823 0.012 0.000 0.764 40 V HN 0.836 nan 8.190 nan 0.000 0.508 41 R N 0.603 121.119 120.500 0.026 0.000 2.397 41 R HA 0.526 4.864 4.340 -0.002 0.000 0.241 41 R C 0.910 177.219 176.300 0.015 0.000 0.914 41 R CA 0.543 56.659 56.100 0.028 0.000 1.071 41 R CB 0.855 31.189 30.300 0.056 0.000 1.116 41 R HN 0.725 nan 8.270 nan 0.000 0.524 42 G N 1.613 110.413 108.800 0.001 0.000 2.343 42 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.562 42 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.562 42 G C -3.068 171.816 174.900 -0.027 0.000 1.269 42 G CA -1.199 43.892 45.100 -0.015 0.000 1.011 42 G HN -0.127 nan 8.290 nan 0.000 0.498 43 P HA 0.554 nan 4.420 nan 0.000 0.280 43 P C -0.097 177.163 177.300 -0.066 0.000 1.244 43 P CA -0.075 62.993 63.100 -0.052 0.000 0.784 43 P CB 1.040 32.714 31.700 -0.045 0.000 0.913 44 I N -0.748 119.759 120.570 -0.104 0.000 2.892 44 I HA 0.589 4.757 4.170 -0.002 0.000 0.306 44 I C 0.255 176.305 176.117 -0.112 0.000 1.078 44 I CA -1.079 60.137 61.300 -0.140 0.000 1.032 44 I CB 2.234 40.045 38.000 -0.314 0.000 1.229 44 I HN 0.227 nan 8.210 nan 0.000 0.435 45 T N 0.749 115.249 114.554 -0.089 0.000 2.868 45 T HA 0.296 4.644 4.350 -0.002 0.000 0.292 45 T C 1.304 175.964 174.700 -0.067 0.000 1.028 45 T CA -0.671 61.392 62.100 -0.062 0.000 1.059 45 T CB 1.021 69.866 68.868 -0.039 0.000 0.991 45 T HN 0.505 nan 8.240 nan 0.000 0.531 46 I N 1.809 122.351 120.570 -0.047 0.000 2.264 46 I HA -0.170 3.999 4.170 -0.002 0.000 0.248 46 I C 2.835 178.938 176.117 -0.023 0.000 1.111 46 I CA 1.897 63.175 61.300 -0.036 0.000 1.382 46 I CB -2.068 35.917 38.000 -0.025 0.000 1.060 46 I HN 0.922 nan 8.210 nan 0.000 0.418 47 S N 0.088 115.778 115.700 -0.017 0.000 2.453 47 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 47 S C 1.674 176.280 174.600 0.009 0.000 1.005 47 S CA 0.643 58.843 58.200 -0.000 0.000 0.949 47 S CB -0.444 62.757 63.200 0.002 0.000 0.774 47 S HN 0.530 nan 8.310 nan 0.000 0.510 48 E N 1.385 121.575 120.200 -0.016 0.000 2.216 48 E HA 0.112 4.460 4.350 -0.002 0.000 0.192 48 E C 2.310 178.913 176.600 0.004 0.000 0.988 48 E CA 0.614 57.011 56.400 -0.005 0.000 0.834 48 E CB -0.311 29.338 29.700 -0.084 0.000 0.772 48 E HN 0.700 nan 8.360 nan 0.000 0.479 49 A N 1.466 124.266 122.820 -0.034 0.000 1.865 49 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 49 A C 1.653 179.309 177.584 0.121 0.000 1.191 49 A CA 1.651 53.700 52.037 0.019 0.000 0.623 49 A CB -1.223 17.781 19.000 0.006 0.000 0.826 49 A HN 0.371 nan 8.150 nan 0.000 0.444 50 G N -1.504 107.355 108.800 0.098 0.000 2.574 50 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.282 50 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.282 50 G C 0.040 175.048 174.900 0.180 0.000 1.257 50 G CA 0.110 45.287 45.100 0.129 0.000 0.956 50 G HN 1.197 nan 8.290 nan 0.000 0.560 51 F N 3.078 123.054 119.950 0.043 0.000 2.546 51 F HA 0.475 5.001 4.527 -0.003 0.000 0.388 51 F C 0.946 176.775 175.800 0.048 0.000 1.051 51 F CA 0.572 58.594 58.000 0.037 0.000 1.130 51 F CB -0.113 38.905 39.000 0.029 0.000 1.044 51 F HN 0.460 nan 8.300 nan 0.000 0.553 52 T N 7.835 122.645 114.554 0.425 0.000 2.824 52 T HA 0.480 4.829 4.350 -0.002 0.000 0.282 52 T C -0.289 174.589 174.700 0.295 0.000 0.993 52 T CA -0.641 61.640 62.100 0.302 0.000 0.967 52 T CB 1.224 70.190 68.868 0.164 0.000 0.960 52 T HN 0.364 nan 8.240 nan 0.000 0.441 53 L N 3.516 124.884 121.223 0.242 0.000 2.255 53 L HA 0.309 4.648 4.340 -0.002 0.000 0.289 53 L C 1.749 178.696 176.870 0.128 0.000 1.046 53 L CA -0.589 54.367 54.840 0.194 0.000 0.816 53 L CB 1.074 43.228 42.059 0.158 0.000 1.197 53 L HN 0.872 nan 8.230 nan 0.000 0.427 54 T N -2.008 112.613 114.554 0.111 0.000 3.113 54 T HA -0.056 4.292 4.350 -0.002 0.000 0.256 54 T C 0.506 175.255 174.700 0.081 0.000 1.131 54 T CA 0.480 62.635 62.100 0.092 0.000 1.074 54 T CB -0.280 68.629 68.868 0.069 0.000 0.944 54 T HN 0.590 nan 8.240 nan 0.000 0.516 55 H N 0.651 119.707 119.070 -0.024 0.000 3.108 55 H HA 0.463 5.017 4.556 -0.003 0.000 0.301 55 H C -1.030 174.229 175.328 -0.115 0.000 1.139 55 H CA -0.568 55.428 56.048 -0.086 0.000 1.552 55 H CB 0.571 30.289 29.762 -0.073 0.000 1.663 55 H HN 0.047 nan 8.280 nan 0.000 0.517 56 E N 2.403 122.506 120.200 -0.161 0.000 2.456 56 E HA 0.383 4.732 4.350 -0.002 0.000 0.276 56 E C -0.911 175.388 176.600 -0.503 0.000 0.981 56 E CA -0.915 55.398 56.400 -0.146 0.000 0.814 56 E CB 2.117 31.811 29.700 -0.010 0.000 1.382 56 E HN 0.588 nan 8.360 nan 0.000 0.459 57 H N 0.363 119.390 119.070 -0.071 0.000 2.974 57 H HA 0.313 4.868 4.556 -0.002 0.000 0.366 57 H C 0.755 176.006 175.328 -0.128 0.000 1.155 57 H CA -0.515 55.450 56.048 -0.138 0.000 1.186 57 H CB 1.789 31.411 29.762 -0.232 0.000 1.799 57 H HN 0.270 nan 8.280 nan 0.000 0.541 58 I N 0.413 121.030 120.570 0.078 0.000 2.494 58 I HA -0.034 4.134 4.170 -0.002 0.000 0.250 58 I C 1.090 177.256 176.117 0.083 0.000 1.112 58 I CA 0.971 62.373 61.300 0.172 0.000 1.438 58 I CB 0.121 38.211 38.000 0.150 0.000 1.111 58 I HN 0.360 nan 8.210 nan 0.000 0.431 59 C N 0.723 120.009 119.300 -0.023 0.000 2.752 59 C HA 0.712 5.171 4.460 -0.002 0.000 0.360 59 C C 0.224 175.103 174.990 -0.186 0.000 1.081 59 C CA -0.601 58.352 59.018 -0.108 0.000 1.272 59 C CB 0.550 28.180 27.740 -0.182 0.000 1.754 59 C HN 0.500 nan 8.230 nan 0.000 0.483 60 G N 3.969 112.610 108.800 -0.265 0.000 2.404 60 G HA2 0.540 4.499 3.960 -0.002 0.000 0.316 60 G HA3 0.540 4.499 3.960 -0.002 0.000 0.316 60 G C -0.083 174.751 174.900 -0.109 0.000 1.074 60 G CA 0.406 45.253 45.100 -0.422 0.000 0.989 60 G HN 1.076 nan 8.290 nan 0.000 0.430 61 S N 1.341 116.953 115.700 -0.147 0.000 3.952 61 S HA 0.842 5.310 4.470 -0.002 0.000 0.293 61 S C -0.089 174.429 174.600 -0.137 0.000 1.090 61 S CA -0.340 57.820 58.200 -0.066 0.000 1.264 61 S CB 1.148 64.434 63.200 0.143 0.000 1.393 61 S HN 0.568 nan 8.310 nan 0.000 0.757 62 S N 0.398 116.051 115.700 -0.078 0.000 2.595 62 S HA 0.777 5.246 4.470 -0.002 0.000 0.281 62 S C -0.749 173.834 174.600 -0.028 0.000 1.117 62 S CA -0.240 57.925 58.200 -0.058 0.000 0.873 62 S CB 1.432 64.603 63.200 -0.048 0.000 1.108 62 S HN 1.071 nan 8.310 nan 0.000 0.477 63 A N 0.630 123.342 122.820 -0.181 0.000 2.567 63 A HA 0.456 4.775 4.320 -0.002 0.000 0.240 63 A C 1.581 179.129 177.584 -0.059 0.000 1.053 63 A CA 0.744 52.594 52.037 -0.312 0.000 0.755 63 A CB -1.272 17.265 19.000 -0.772 0.000 0.978 63 A HN 2.095 nan 8.150 nan 0.000 0.507 64 G N 1.432 110.227 108.800 -0.008 0.000 2.228 64 G HA2 -0.395 3.563 3.960 -0.002 0.000 0.270 64 G HA3 -0.395 3.563 3.960 -0.002 0.000 0.270 64 G C 0.863 175.844 174.900 0.135 0.000 0.976 64 G CA 1.175 46.316 45.100 0.068 0.000 0.636 64 G HN 1.245 nan 8.290 nan 0.000 0.542 65 F N 0.454 120.432 119.950 0.048 0.000 2.102 65 F HA 0.142 4.667 4.527 -0.003 0.000 0.298 65 F C 2.458 178.381 175.800 0.206 0.000 1.105 65 F CA 2.133 60.205 58.000 0.121 0.000 1.239 65 F CB -0.198 38.853 39.000 0.084 0.000 0.991 65 F HN 0.223 nan 8.300 nan 0.000 0.474 66 L N 0.813 122.216 121.223 0.300 0.000 2.046 66 L HA -0.165 4.173 4.340 -0.002 0.000 0.208 66 L C 2.369 179.306 176.870 0.111 0.000 1.077 66 L CA 1.707 56.684 54.840 0.227 0.000 0.747 66 L CB -0.761 41.352 42.059 0.089 0.000 0.896 66 L HN -0.008 nan 8.230 nan 0.000 0.432 67 R N -0.431 120.114 120.500 0.074 0.000 2.115 67 R HA 0.064 4.403 4.340 -0.002 0.000 0.226 67 R C 2.048 178.369 176.300 0.035 0.000 1.100 67 R CA 1.188 57.319 56.100 0.053 0.000 0.980 67 R CB -0.869 29.460 30.300 0.049 0.000 0.875 67 R HN 0.515 nan 8.270 nan 0.000 0.445 68 A N -1.103 121.720 122.820 0.005 0.000 1.984 68 A HA -0.031 4.287 4.320 -0.002 0.000 0.214 68 A C 0.582 178.157 177.584 -0.015 0.000 1.173 68 A CA 0.290 52.311 52.037 -0.026 0.000 0.673 68 A CB 0.031 19.002 19.000 -0.048 0.000 0.830 68 A HN 0.376 nan 8.150 nan 0.000 0.453 69 W N 1.376 122.480 121.300 -0.328 0.000 1.402 69 W HA 0.378 5.037 4.660 -0.003 0.000 0.300 69 W C -2.482 173.964 176.519 -0.121 0.000 0.853 69 W CA -2.329 54.822 57.345 -0.325 0.000 2.057 69 W CB 0.993 30.050 29.460 -0.673 0.000 2.087 69 W HN 0.167 nan 8.180 nan 0.000 0.466 70 P HA -0.201 nan 4.420 nan 0.000 0.220 70 P C 0.815 178.299 177.300 0.307 0.000 1.148 70 P CA 1.707 64.991 63.100 0.306 0.000 0.803 70 P CB 0.499 32.314 31.700 0.192 0.000 0.782 71 E N -0.735 119.627 120.200 0.270 0.000 2.333 71 E HA -0.136 4.213 4.350 -0.002 0.000 0.198 71 E C 1.612 178.221 176.600 0.015 0.000 1.007 71 E CA 0.594 57.106 56.400 0.186 0.000 0.845 71 E CB -1.289 28.564 29.700 0.255 0.000 0.766 71 E HN 0.289 nan 8.360 nan 0.000 0.507 72 F N -0.334 119.385 119.950 -0.384 0.000 2.269 72 F HA -0.118 4.407 4.527 -0.002 0.000 0.301 72 F C 0.803 176.258 175.800 -0.574 0.000 1.082 72 F CA 1.039 58.579 58.000 -0.766 0.000 1.360 72 F CB 0.113 38.373 39.000 -1.235 0.000 1.041 72 F HN -0.040 nan 8.300 nan 0.000 0.512 73 F N -0.192 119.772 119.950 0.024 0.000 2.684 73 F HA 0.407 4.932 4.527 -0.003 0.000 0.298 73 F C 1.538 177.325 175.800 -0.021 0.000 1.120 73 F CA 0.364 58.372 58.000 0.013 0.000 1.332 73 F CB 0.267 39.346 39.000 0.131 0.000 0.986 73 F HN 0.126 nan 8.300 nan 0.000 0.524 74 G N 0.730 109.568 108.800 0.064 0.000 3.757 74 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.215 74 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.215 74 G C 0.254 175.212 174.900 0.096 0.000 1.411 74 G CA 0.129 45.261 45.100 0.052 0.000 0.896 74 G HN 0.935 nan 8.290 nan 0.000 0.581 75 S N -1.517 114.266 115.700 0.139 0.000 2.633 75 S HA 0.626 5.094 4.470 -0.002 0.000 0.271 75 S C 0.282 174.955 174.600 0.123 0.000 1.112 75 S CA 0.647 58.922 58.200 0.125 0.000 0.828 75 S CB 1.388 64.635 63.200 0.078 0.000 1.086 75 S HN 0.931 nan 8.310 nan 0.000 0.461 76 R N 0.997 121.554 120.500 0.095 0.000 2.096 76 R HA -0.025 4.313 4.340 -0.002 0.000 0.235 76 R C 2.068 178.383 176.300 0.025 0.000 1.127 76 R CA 1.709 57.840 56.100 0.051 0.000 0.968 76 R CB -0.387 29.937 30.300 0.040 0.000 0.861 76 R HN 0.750 nan 8.270 nan 0.000 0.440 77 K N -0.136 120.282 120.400 0.030 0.000 2.057 77 K HA -0.094 4.224 4.320 -0.002 0.000 0.206 77 K C 1.900 178.507 176.600 0.011 0.000 1.050 77 K CA 1.341 57.636 56.287 0.014 0.000 0.935 77 K CB -0.119 32.391 32.500 0.016 0.000 0.715 77 K HN 0.232 nan 8.250 nan 0.000 0.439 78 A N 1.289 124.127 122.820 0.029 0.000 1.898 78 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 78 A C 2.032 179.632 177.584 0.026 0.000 1.181 78 A CA 1.280 53.334 52.037 0.030 0.000 0.620 78 A CB -0.600 18.429 19.000 0.049 0.000 0.819 78 A HN 0.391 nan 8.150 nan 0.000 0.442 79 L N -0.093 121.153 121.223 0.038 0.000 2.017 79 L HA -0.075 4.263 4.340 -0.002 0.000 0.208 79 L C 2.639 179.492 176.870 -0.029 0.000 1.073 79 L CA 2.368 57.219 54.840 0.018 0.000 0.745 79 L CB -0.871 41.161 42.059 -0.045 0.000 0.894 79 L HN 0.329 nan 8.230 nan 0.000 0.432 80 A N -0.795 122.002 122.820 -0.039 0.000 1.902 80 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 80 A C 2.175 179.705 177.584 -0.090 0.000 1.181 80 A CA 1.887 53.888 52.037 -0.060 0.000 0.623 80 A CB -0.699 18.276 19.000 -0.041 0.000 0.818 80 A HN 0.633 nan 8.150 nan 0.000 0.443 81 E N -0.590 119.570 120.200 -0.067 0.000 2.110 81 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 81 E C 2.083 178.610 176.600 -0.121 0.000 0.988 81 E CA 1.312 57.665 56.400 -0.078 0.000 0.804 81 E CB -0.105 29.569 29.700 -0.043 0.000 0.745 81 E HN 0.669 nan 8.360 nan 0.000 0.458 82 K N 0.732 121.065 120.400 -0.112 0.000 2.057 82 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 82 K C 2.117 178.443 176.600 -0.456 0.000 1.050 82 K CA 1.121 57.320 56.287 -0.147 0.000 0.935 82 K CB -0.069 32.425 32.500 -0.010 0.000 0.715 82 K HN 0.080 nan 8.250 nan 0.000 0.439 83 A N 0.660 123.155 122.820 -0.542 0.000 1.902 83 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 83 A C 2.223 179.383 177.584 -0.706 0.000 1.181 83 A CA 1.582 52.989 52.037 -1.050 0.000 0.623 83 A CB -0.638 18.140 19.000 -0.370 0.000 0.818 83 A HN 0.166 nan 8.150 nan 0.000 0.443 84 V N 0.240 119.944 119.914 -0.351 0.000 2.287 84 V HA -0.299 3.819 4.120 -0.002 0.000 0.248 84 V C 2.648 178.615 176.094 -0.211 0.000 1.053 84 V CA 2.293 64.461 62.300 -0.220 0.000 1.027 84 V CB -0.886 30.856 31.823 -0.135 0.000 0.646 84 V HN 0.524 nan 8.190 nan 0.000 0.447 85 R N 0.172 120.547 120.500 -0.209 0.000 2.083 85 R HA -0.141 4.198 4.340 -0.002 0.000 0.237 85 R C 2.489 178.704 176.300 -0.143 0.000 1.137 85 R CA 1.644 57.659 56.100 -0.142 0.000 0.951 85 R CB -0.944 29.294 30.300 -0.103 0.000 0.851 85 R HN 0.603 nan 8.270 nan 0.000 0.434 86 G N 1.011 109.653 108.800 -0.264 0.000 2.402 86 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.216 86 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.216 86 G C 1.465 176.367 174.900 0.002 0.000 1.162 86 G CA 0.329 45.371 45.100 -0.097 0.000 0.777 86 G HN 0.129 nan 8.290 nan 0.000 0.539 87 L N -0.411 120.746 121.223 -0.109 0.000 2.156 87 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 87 L C 3.126 179.973 176.870 -0.037 0.000 1.095 87 L CA 0.614 55.450 54.840 -0.006 0.000 0.770 87 L CB -0.218 41.823 42.059 -0.031 0.000 0.914 87 L HN 0.149 nan 8.230 nan 0.000 0.439 88 R N -0.321 120.139 120.500 -0.066 0.000 2.090 88 R HA -0.066 4.273 4.340 -0.002 0.000 0.228 88 R C 2.391 178.660 176.300 -0.051 0.000 1.110 88 R CA 0.851 56.915 56.100 -0.060 0.000 0.973 88 R CB -0.143 30.119 30.300 -0.063 0.000 0.869 88 R HN 0.330 nan 8.270 nan 0.000 0.440 89 R N 0.325 120.801 120.500 -0.040 0.000 2.092 89 R HA -0.023 4.315 4.340 -0.002 0.000 0.231 89 R C 2.305 178.575 176.300 -0.050 0.000 1.119 89 R CA 1.278 57.357 56.100 -0.035 0.000 0.970 89 R CB -0.290 30.001 30.300 -0.015 0.000 0.864 89 R HN 0.175 nan 8.270 nan 0.000 0.440 90 A N 1.385 124.181 122.820 -0.039 0.000 1.898 90 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 90 A C 2.159 179.664 177.584 -0.132 0.000 1.181 90 A CA 1.315 53.304 52.037 -0.081 0.000 0.620 90 A CB -0.462 18.517 19.000 -0.034 0.000 0.819 90 A HN 0.229 nan 8.150 nan 0.000 0.442 91 R N -0.271 120.171 120.500 -0.097 0.000 2.081 91 R HA -0.112 4.226 4.340 -0.002 0.000 0.235 91 R C 2.242 178.485 176.300 -0.095 0.000 1.131 91 R CA 1.490 57.529 56.100 -0.101 0.000 0.960 91 R CB -0.438 29.815 30.300 -0.078 0.000 0.856 91 R HN 0.420 nan 8.270 nan 0.000 0.436 92 A N 0.614 123.387 122.820 -0.078 0.000 1.940 92 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 92 A C 2.168 179.708 177.584 -0.074 0.000 1.176 92 A CA 1.711 53.710 52.037 -0.063 0.000 0.631 92 A CB -0.609 18.360 19.000 -0.051 0.000 0.814 92 A HN 0.530 nan 8.150 nan 0.000 0.446 93 A N -2.285 120.471 122.820 -0.106 0.000 2.238 93 A HA 0.430 4.749 4.320 -0.002 0.000 0.208 93 A C 1.680 179.163 177.584 -0.167 0.000 1.177 93 A CA 1.212 53.176 52.037 -0.122 0.000 0.804 93 A CB -0.713 18.201 19.000 -0.143 0.000 0.823 93 A HN 1.814 nan 8.150 nan 0.000 0.482 94 G N -1.982 106.713 108.800 -0.175 0.000 2.231 94 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.206 94 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.206 94 G C 0.168 174.883 174.900 -0.308 0.000 0.996 94 G CA -0.093 44.908 45.100 -0.165 0.000 0.645 94 G HN 0.668 nan 8.290 nan 0.000 0.498 95 V N 2.709 122.331 119.914 -0.487 0.000 2.521 95 V HA 0.314 4.432 4.120 -0.002 0.000 0.286 95 V C 1.549 177.567 176.094 -0.127 0.000 1.034 95 V CA 0.305 62.342 62.300 -0.439 0.000 1.045 95 V CB 1.217 32.808 31.823 -0.385 0.000 0.974 95 V HN 0.375 nan 8.190 nan 0.000 0.480 96 R N 2.328 122.836 120.500 0.013 0.000 2.250 96 R HA 0.232 4.571 4.340 -0.002 0.000 0.194 96 R C 0.170 176.537 176.300 0.111 0.000 0.927 96 R CA 0.308 56.443 56.100 0.058 0.000 1.052 96 R CB 0.673 31.057 30.300 0.140 0.000 1.055 96 R HN 0.657 nan 8.270 nan 0.000 0.537 97 T N 1.988 116.632 114.554 0.149 0.000 2.933 97 T HA 0.577 4.926 4.350 -0.002 0.000 0.305 97 T C -0.483 174.295 174.700 0.130 0.000 1.092 97 T CA -0.644 61.559 62.100 0.171 0.000 1.008 97 T CB 2.368 71.355 68.868 0.199 0.000 1.102 97 T HN 0.173 nan 8.240 nan 0.000 0.469 98 I N -0.998 119.635 120.570 0.106 0.000 2.828 98 I HA 0.891 5.059 4.170 -0.002 0.000 0.302 98 I C -1.282 174.868 176.117 0.054 0.000 1.101 98 I CA -1.325 60.026 61.300 0.084 0.000 1.031 98 I CB 2.060 40.106 38.000 0.077 0.000 1.231 98 I HN 0.299 nan 8.210 nan 0.000 0.427 99 V N 3.562 123.492 119.914 0.026 0.000 2.328 99 V HA 0.260 4.379 4.120 -0.002 0.000 0.278 99 V C -0.446 175.589 176.094 -0.098 0.000 1.021 99 V CA -0.203 62.085 62.300 -0.019 0.000 0.838 99 V CB 1.004 32.825 31.823 -0.003 0.000 0.999 99 V HN 0.739 nan 8.190 nan 0.000 0.447 100 D N 4.358 124.698 120.400 -0.099 0.000 2.365 100 D HA 0.119 4.758 4.640 -0.002 0.000 0.237 100 D C 0.818 176.986 176.300 -0.219 0.000 1.190 100 D CA -0.277 53.626 54.000 -0.163 0.000 0.867 100 D CB 1.816 42.576 40.800 -0.067 0.000 1.050 100 D HN 0.452 nan 8.370 nan 0.000 0.491 101 V N 1.650 121.315 119.914 -0.416 0.000 3.490 101 V HA 0.207 4.326 4.120 -0.002 0.000 0.315 101 V C 0.516 176.486 176.094 -0.207 0.000 1.284 101 V CA -0.511 61.575 62.300 -0.358 0.000 1.233 101 V CB -0.828 30.647 31.823 -0.580 0.000 1.101 101 V HN 0.278 nan 8.190 nan 0.000 0.425 102 S N 2.660 118.295 115.700 -0.108 0.000 2.488 102 S HA 0.397 4.865 4.470 -0.002 0.000 0.278 102 S C 0.847 175.423 174.600 -0.040 0.000 1.259 102 S CA 0.336 58.517 58.200 -0.032 0.000 1.061 102 S CB 0.682 63.885 63.200 0.006 0.000 0.910 102 S HN 0.913 nan 8.310 nan 0.000 0.491 103 T N 0.704 115.236 114.554 -0.037 0.000 2.880 103 T HA 0.417 4.766 4.350 -0.002 0.000 0.279 103 T C 1.004 175.800 174.700 0.159 0.000 0.990 103 T CA -0.805 61.352 62.100 0.096 0.000 0.938 103 T CB 0.150 69.121 68.868 0.172 0.000 1.206 103 T HN 0.377 nan 8.240 nan 0.000 0.573 104 F N 2.069 122.125 119.950 0.177 0.000 2.087 104 F HA -0.180 4.345 4.527 -0.003 0.000 0.299 104 F C 2.026 177.914 175.800 0.147 0.000 1.100 104 F CA 2.429 60.552 58.000 0.206 0.000 1.226 104 F CB -0.494 38.709 39.000 0.338 0.000 0.983 104 F HN 0.724 nan 8.300 nan 0.000 0.479 105 D N -0.022 120.463 120.400 0.141 0.000 2.363 105 D HA -0.109 4.530 4.640 -0.002 0.000 0.226 105 D C 1.724 178.013 176.300 -0.018 0.000 1.020 105 D CA 0.724 54.736 54.000 0.020 0.000 0.892 105 D CB -0.807 40.167 40.800 0.290 0.000 0.900 105 D HN 0.492 nan 8.370 nan 0.000 0.531 106 I N 0.037 120.527 120.570 -0.133 0.000 3.875 106 I HA 0.173 4.342 4.170 -0.002 0.000 0.329 106 I C 1.330 177.303 176.117 -0.240 0.000 1.295 106 I CA 0.249 61.329 61.300 -0.366 0.000 1.129 106 I CB 0.066 37.712 38.000 -0.589 0.000 1.008 106 I HN 0.154 nan 8.210 nan 0.000 0.413 107 G N 2.247 110.941 108.800 -0.177 0.000 2.143 107 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.248 107 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.248 107 G C 0.564 175.419 174.900 -0.075 0.000 0.991 107 G CA -0.070 44.958 45.100 -0.119 0.000 0.689 107 G HN 0.477 nan 8.290 nan 0.000 0.522 108 R N 0.699 121.162 120.500 -0.062 0.000 2.481 108 R HA 0.105 4.443 4.340 -0.002 0.000 0.291 108 R C -0.977 175.332 176.300 0.015 0.000 0.934 108 R CA 0.979 57.072 56.100 -0.012 0.000 1.116 108 R CB 0.180 30.499 30.300 0.033 0.000 0.895 108 R HN 0.158 nan 8.270 nan 0.000 0.410 109 D N 5.406 125.811 120.400 0.009 0.000 2.404 109 D HA 0.027 4.666 4.640 -0.002 0.000 0.267 109 D C 1.350 177.663 176.300 0.021 0.000 1.194 109 D CA -0.396 53.617 54.000 0.020 0.000 0.910 109 D CB 1.213 42.015 40.800 0.003 0.000 1.090 109 D HN 0.401 nan 8.370 nan 0.000 0.511 110 V N 1.693 121.628 119.914 0.035 0.000 2.546 110 V HA -0.204 3.915 4.120 -0.002 0.000 0.254 110 V C 1.849 177.954 176.094 0.018 0.000 1.076 110 V CA 1.760 64.076 62.300 0.026 0.000 1.087 110 V CB -0.754 31.088 31.823 0.032 0.000 0.674 110 V HN 0.300 nan 8.190 nan 0.000 0.470 111 S N 0.803 116.515 115.700 0.020 0.000 2.383 111 S HA -0.064 4.404 4.470 -0.002 0.000 0.227 111 S C 1.763 176.367 174.600 0.006 0.000 1.026 111 S CA 1.788 59.996 58.200 0.014 0.000 0.981 111 S CB -0.453 62.758 63.200 0.018 0.000 0.818 111 S HN 0.612 nan 8.310 nan 0.000 0.472 112 L N 1.382 122.607 121.223 0.003 0.000 2.056 112 L HA 0.020 4.359 4.340 -0.002 0.000 0.207 112 L C 1.852 178.721 176.870 -0.001 0.000 1.078 112 L CA 1.450 56.287 54.840 -0.006 0.000 0.749 112 L CB -0.662 41.385 42.059 -0.019 0.000 0.901 112 L HN 0.145 nan 8.230 nan 0.000 0.433 113 L N 0.042 121.269 121.223 0.007 0.000 2.012 113 L HA -0.161 4.177 4.340 -0.002 0.000 0.210 113 L C 2.712 179.588 176.870 0.010 0.000 1.073 113 L CA 2.120 56.968 54.840 0.014 0.000 0.748 113 L CB -1.556 40.512 42.059 0.015 0.000 0.891 113 L HN 0.356 nan 8.230 nan 0.000 0.431 114 A N -1.060 121.764 122.820 0.007 0.000 1.902 114 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 114 A C 2.348 179.932 177.584 -0.001 0.000 1.181 114 A CA 1.790 53.831 52.037 0.005 0.000 0.623 114 A CB -0.591 18.412 19.000 0.004 0.000 0.818 114 A HN 0.525 nan 8.150 nan 0.000 0.443 115 E N 0.230 120.427 120.200 -0.005 0.000 2.051 115 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 115 E C 1.990 178.578 176.600 -0.020 0.000 0.991 115 E CA 2.107 58.500 56.400 -0.012 0.000 0.799 115 E CB -0.249 29.444 29.700 -0.012 0.000 0.748 115 E HN 0.534 nan 8.360 nan 0.000 0.449 116 V N -0.845 119.056 119.914 -0.021 0.000 2.515 116 V HA -0.144 3.974 4.120 -0.002 0.000 0.250 116 V C 2.370 178.445 176.094 -0.031 0.000 1.058 116 V CA 1.921 64.200 62.300 -0.036 0.000 1.064 116 V CB -0.598 31.201 31.823 -0.039 0.000 0.675 116 V HN 0.239 nan 8.190 nan 0.000 0.461 117 S N 0.721 116.412 115.700 -0.014 0.000 2.368 117 S HA -0.200 4.269 4.470 -0.002 0.000 0.225 117 S C 2.242 176.822 174.600 -0.033 0.000 1.030 117 S CA 1.888 60.079 58.200 -0.015 0.000 0.999 117 S CB -0.373 62.831 63.200 0.007 0.000 0.844 117 S HN 0.704 nan 8.310 nan 0.000 0.459 118 R N 0.514 120.999 120.500 -0.025 0.000 2.092 118 R HA 0.093 4.431 4.340 -0.002 0.000 0.231 118 R C 2.619 178.897 176.300 -0.037 0.000 1.119 118 R CA 1.226 57.309 56.100 -0.028 0.000 0.970 118 R CB -0.500 29.790 30.300 -0.017 0.000 0.864 118 R HN 0.493 nan 8.270 nan 0.000 0.440 119 A N 0.858 123.655 122.820 -0.038 0.000 1.968 119 A HA 0.054 4.373 4.320 -0.002 0.000 0.217 119 A C 2.118 179.669 177.584 -0.054 0.000 1.169 119 A CA 1.398 53.409 52.037 -0.043 0.000 0.638 119 A CB -0.175 18.798 19.000 -0.044 0.000 0.812 119 A HN 0.358 nan 8.150 nan 0.000 0.446 120 A N -1.390 121.394 122.820 -0.061 0.000 2.220 120 A HA 0.329 4.648 4.320 -0.002 0.000 0.211 120 A C 0.751 178.289 177.584 -0.076 0.000 1.176 120 A CA 1.015 53.011 52.037 -0.069 0.000 0.834 120 A CB -0.153 18.803 19.000 -0.073 0.000 0.868 120 A HN 0.540 nan 8.150 nan 0.000 0.488 121 D N -1.035 119.316 120.400 -0.082 0.000 2.705 121 D HA -0.124 4.514 4.640 -0.002 0.000 0.240 121 D C -0.847 175.349 176.300 -0.172 0.000 1.137 121 D CA 0.877 54.807 54.000 -0.117 0.000 0.677 121 D CB -1.556 39.186 40.800 -0.098 0.000 1.049 121 D HN 0.223 nan 8.370 nan 0.000 0.427 122 V N 2.792 122.612 119.914 -0.157 0.000 2.577 122 V HA 0.322 4.441 4.120 -0.002 0.000 0.303 122 V C 0.363 176.382 176.094 -0.125 0.000 1.042 122 V CA -0.990 61.215 62.300 -0.158 0.000 0.872 122 V CB 1.890 33.678 31.823 -0.059 0.000 0.998 122 V HN 0.253 nan 8.190 nan 0.000 0.423 123 H N 4.793 123.870 119.070 0.012 0.000 2.848 123 H HA 0.420 4.974 4.556 -0.003 0.000 0.341 123 H C -0.407 174.930 175.328 0.015 0.000 1.060 123 H CA 0.418 56.473 56.048 0.012 0.000 1.444 123 H CB 1.039 30.810 29.762 0.015 0.000 1.446 123 H HN 0.441 nan 8.280 nan 0.000 0.583 124 I N 3.262 123.912 120.570 0.132 0.000 2.478 124 I HA 0.099 4.268 4.170 -0.002 0.000 0.287 124 I C -0.307 175.837 176.117 0.045 0.000 1.042 124 I CA -0.776 60.568 61.300 0.073 0.000 1.067 124 I CB 2.062 40.092 38.000 0.049 0.000 1.233 124 I HN 0.141 nan 8.210 nan 0.000 0.431 125 V N 5.680 125.609 119.914 0.024 0.000 2.432 125 V HA 0.538 4.656 4.120 -0.002 0.000 0.275 125 V C 0.668 176.747 176.094 -0.025 0.000 1.043 125 V CA -0.410 61.886 62.300 -0.007 0.000 0.925 125 V CB 1.326 33.140 31.823 -0.015 0.000 0.985 125 V HN 0.826 nan 8.190 nan 0.000 0.466 126 A N 4.346 127.149 122.820 -0.029 0.000 2.286 126 A HA 0.911 5.229 4.320 -0.002 0.000 0.286 126 A C 0.208 177.759 177.584 -0.054 0.000 1.097 126 A CA -0.008 52.008 52.037 -0.034 0.000 0.821 126 A CB 0.978 19.966 19.000 -0.020 0.000 1.076 126 A HN 1.266 nan 8.150 nan 0.000 0.490 127 A N -0.026 122.761 122.820 -0.055 0.000 2.384 127 A HA 0.823 5.141 4.320 -0.002 0.000 0.312 127 A C 0.050 177.600 177.584 -0.056 0.000 1.113 127 A CA 0.032 52.025 52.037 -0.073 0.000 0.779 127 A CB 1.438 20.384 19.000 -0.090 0.000 1.307 127 A HN 1.221 nan 8.150 nan 0.000 0.436 128 T N -1.089 113.402 114.554 -0.106 0.000 2.762 128 T HA 0.806 5.155 4.350 -0.002 0.000 0.272 128 T C 0.391 174.964 174.700 -0.213 0.000 0.982 128 T CA 0.928 62.958 62.100 -0.117 0.000 1.013 128 T CB 1.088 69.840 68.868 -0.193 0.000 1.309 128 T HN 2.708 nan 8.240 nan 0.000 0.572 129 G N -0.199 108.393 108.800 -0.346 0.000 2.466 129 G HA2 0.102 4.061 3.960 -0.002 0.000 0.316 129 G HA3 0.102 4.061 3.960 -0.002 0.000 0.316 129 G C -1.811 173.194 174.900 0.175 0.000 1.270 129 G CA -0.355 44.379 45.100 -0.610 0.000 0.982 129 G HN 0.915 nan 8.290 nan 0.000 0.506 130 L N -1.288 120.082 121.223 0.245 0.000 2.455 130 L HA 0.586 4.924 4.340 -0.002 0.000 0.264 130 L C -0.007 177.087 176.870 0.374 0.000 0.968 130 L CA -0.751 54.340 54.840 0.419 0.000 0.827 130 L CB 2.186 44.571 42.059 0.544 0.000 1.317 130 L HN 0.827 nan 8.230 nan 0.000 0.407 131 W N 2.722 124.091 121.300 0.115 0.000 1.896 131 W HA 0.307 4.966 4.660 -0.002 0.000 0.557 131 W C 0.717 177.257 176.519 0.034 0.000 2.048 131 W CA -0.124 57.189 57.345 -0.053 0.000 2.331 131 W CB 0.304 29.617 29.460 -0.244 0.000 2.223 131 W HN 0.331 nan 8.180 nan 0.000 0.777 132 F N 0.885 120.580 119.950 -0.424 0.000 2.730 132 F HA 0.302 4.827 4.527 -0.003 0.000 0.295 132 F C 0.112 175.753 175.800 -0.266 0.000 1.143 132 F CA -0.666 57.101 58.000 -0.388 0.000 1.367 132 F CB -0.639 38.004 39.000 -0.595 0.000 0.970 132 F HN 0.027 nan 8.300 nan 0.000 0.514 133 D N 2.067 122.512 120.400 0.075 0.000 2.945 133 D HA 0.230 4.869 4.640 -0.002 0.000 0.366 133 D C -2.810 173.610 176.300 0.200 0.000 1.352 133 D CA -1.970 52.127 54.000 0.162 0.000 0.810 133 D CB 0.668 41.614 40.800 0.243 0.000 1.170 133 D HN 0.054 nan 8.370 nan 0.000 0.461 134 P HA 0.246 nan 4.420 nan 0.000 0.276 134 P C -2.561 174.785 177.300 0.077 0.000 1.230 134 P CA -1.041 62.175 63.100 0.194 0.000 0.776 134 P CB 1.165 32.995 31.700 0.215 0.000 0.888 135 P HA 0.206 nan 4.420 nan 0.000 0.279 135 P C 1.266 178.549 177.300 -0.029 0.000 1.282 135 P CA -0.497 62.638 63.100 0.058 0.000 0.788 135 P CB 1.228 33.004 31.700 0.127 0.000 1.139 136 L N -0.120 121.083 121.223 -0.034 0.000 2.042 136 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 136 L C 2.543 179.362 176.870 -0.085 0.000 1.076 136 L CA 1.817 56.612 54.840 -0.074 0.000 0.749 136 L CB -0.954 41.079 42.059 -0.043 0.000 0.893 136 L HN 0.372 nan 8.230 nan 0.000 0.432 137 S N -1.016 114.654 115.700 -0.051 0.000 2.469 137 S HA -0.082 4.386 4.470 -0.002 0.000 0.238 137 S C 1.840 176.369 174.600 -0.118 0.000 0.998 137 S CA 0.992 59.149 58.200 -0.072 0.000 0.957 137 S CB 0.009 63.177 63.200 -0.054 0.000 0.764 137 S HN 0.292 nan 8.310 nan 0.000 0.514 138 M N 0.457 119.985 119.600 -0.120 0.000 2.718 138 M HA 0.218 4.697 4.480 -0.002 0.000 0.259 138 M C 1.913 178.078 176.300 -0.226 0.000 1.240 138 M CA 0.759 55.991 55.300 -0.113 0.000 1.210 138 M CB -0.946 31.648 32.600 -0.010 0.000 1.281 138 M HN 0.156 nan 8.290 nan 0.000 0.515 139 R N 0.628 120.814 120.500 -0.523 0.000 2.170 139 R HA -0.078 4.261 4.340 -0.002 0.000 0.242 139 R C 1.688 177.685 176.300 -0.504 0.000 1.145 139 R CA 1.061 56.532 56.100 -1.049 0.000 0.984 139 R CB -0.482 29.423 30.300 -0.658 0.000 0.869 139 R HN 0.360 nan 8.270 nan 0.000 0.455 140 L N 0.545 121.639 121.223 -0.214 0.000 2.592 140 L HA 0.111 4.450 4.340 -0.002 0.000 0.227 140 L C 0.522 177.391 176.870 -0.000 0.000 1.127 140 L CA -0.126 54.667 54.840 -0.077 0.000 0.884 140 L CB -0.041 41.977 42.059 -0.068 0.000 1.065 140 L HN -0.038 nan 8.230 nan 0.000 0.457 141 R N 0.890 121.417 120.500 0.045 0.000 2.531 141 R HA 0.283 4.621 4.340 -0.002 0.000 0.273 141 R C 0.498 176.866 176.300 0.113 0.000 1.070 141 R CA -0.070 56.067 56.100 0.062 0.000 1.112 141 R CB 1.279 31.599 30.300 0.033 0.000 1.049 141 R HN 0.101 nan 8.270 nan 0.000 0.508 142 S N -0.379 115.351 115.700 0.050 0.000 2.645 142 S HA 0.054 4.522 4.470 -0.002 0.000 0.266 142 S C 1.288 175.895 174.600 0.012 0.000 1.258 142 S CA -0.667 57.557 58.200 0.041 0.000 0.990 142 S CB 1.148 64.359 63.200 0.018 0.000 0.967 142 S HN 0.420 nan 8.310 nan 0.000 0.556 143 V N 1.048 120.963 119.914 0.001 0.000 2.407 143 V HA -0.155 3.964 4.120 -0.002 0.000 0.248 143 V C 2.211 178.282 176.094 -0.039 0.000 1.055 143 V CA 2.514 64.798 62.300 -0.025 0.000 1.049 143 V CB -1.209 30.611 31.823 -0.006 0.000 0.662 143 V HN 0.932 nan 8.190 nan 0.000 0.455 144 E N 0.318 120.504 120.200 -0.022 0.000 2.031 144 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 144 E C 2.167 178.740 176.600 -0.043 0.000 0.994 144 E CA 1.951 58.337 56.400 -0.024 0.000 0.800 144 E CB -0.305 29.388 29.700 -0.012 0.000 0.752 144 E HN 0.740 nan 8.360 nan 0.000 0.447 145 E N 0.345 120.520 120.200 -0.042 0.000 2.058 145 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 145 E C 2.148 178.691 176.600 -0.096 0.000 0.997 145 E CA 1.016 57.386 56.400 -0.051 0.000 0.801 145 E CB -0.201 29.475 29.700 -0.040 0.000 0.746 145 E HN 0.194 nan 8.360 nan 0.000 0.450 146 L N 0.610 121.739 121.223 -0.157 0.000 2.042 146 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 146 L C 2.580 179.108 176.870 -0.569 0.000 1.076 146 L CA 1.274 55.887 54.840 -0.378 0.000 0.749 146 L CB -0.687 41.134 42.059 -0.396 0.000 0.893 146 L HN 0.185 nan 8.230 nan 0.000 0.432 147 T N -1.229 113.150 114.554 -0.291 0.000 2.788 147 T HA -0.186 4.162 4.350 -0.002 0.000 0.268 147 T C 1.943 176.598 174.700 -0.075 0.000 1.044 147 T CA 1.031 63.044 62.100 -0.144 0.000 1.139 147 T CB -0.098 68.752 68.868 -0.030 0.000 0.867 147 T HN 0.283 nan 8.240 nan 0.000 0.454 148 Q N 0.014 119.777 119.800 -0.062 0.000 2.123 148 Q HA 0.081 4.419 4.340 -0.002 0.000 0.199 148 Q C 1.985 178.000 176.000 0.025 0.000 0.966 148 Q CA 0.958 56.754 55.803 -0.011 0.000 0.845 148 Q CB -0.594 28.140 28.738 -0.007 0.000 0.907 148 Q HN 0.638 nan 8.270 nan 0.000 0.439 149 F N 0.374 120.234 119.950 -0.151 0.000 2.113 149 F HA -0.233 4.293 4.527 -0.001 0.000 0.297 149 F C 1.679 177.536 175.800 0.095 0.000 1.103 149 F CA 1.005 58.953 58.000 -0.087 0.000 1.248 149 F CB -0.057 38.836 39.000 -0.178 0.000 0.999 149 F HN -0.071 nan 8.300 nan 0.000 0.475 150 F N 0.939 120.795 119.950 -0.157 0.000 2.134 150 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 150 F C 2.244 177.929 175.800 -0.191 0.000 1.097 150 F CA 0.995 58.854 58.000 -0.236 0.000 1.264 150 F CB -1.545 37.424 39.000 -0.051 0.000 1.001 150 F HN 0.019 nan 8.300 nan 0.000 0.479 151 L N -0.424 120.850 121.223 0.085 0.000 2.083 151 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 151 L C 2.712 179.586 176.870 0.006 0.000 1.083 151 L CA 1.333 56.194 54.840 0.035 0.000 0.752 151 L CB -0.610 41.468 42.059 0.032 0.000 0.899 151 L HN 0.083 nan 8.230 nan 0.000 0.433 152 R N 0.770 121.259 120.500 -0.020 0.000 2.080 152 R HA -0.211 4.127 4.340 -0.002 0.000 0.236 152 R C 2.040 178.355 176.300 0.025 0.000 1.137 152 R CA 1.966 58.077 56.100 0.019 0.000 0.943 152 R CB -0.232 30.070 30.300 0.003 0.000 0.846 152 R HN 0.403 nan 8.270 nan 0.000 0.431 153 E N 0.013 120.135 120.200 -0.129 0.000 2.204 153 E HA -0.173 4.175 4.350 -0.002 0.000 0.195 153 E C 2.034 178.595 176.600 -0.065 0.000 0.990 153 E CA 1.282 57.609 56.400 -0.123 0.000 0.821 153 E CB -0.020 29.513 29.700 -0.277 0.000 0.750 153 E HN 0.521 nan 8.360 nan 0.000 0.477 154 I N 0.462 121.001 120.570 -0.051 0.000 2.429 154 I HA -0.206 3.963 4.170 -0.002 0.000 0.247 154 I C 2.267 178.373 176.117 -0.019 0.000 1.099 154 I CA 0.927 62.203 61.300 -0.041 0.000 1.422 154 I CB -0.027 37.950 38.000 -0.038 0.000 1.112 154 I HN 0.025 nan 8.210 nan 0.000 0.430 155 Q N -0.672 119.137 119.800 0.015 0.000 2.226 155 Q HA -0.090 4.249 4.340 -0.002 0.000 0.199 155 Q C 1.943 177.987 176.000 0.074 0.000 0.945 155 Q CA 0.977 56.801 55.803 0.035 0.000 0.861 155 Q CB -0.061 28.704 28.738 0.045 0.000 0.953 155 Q HN 0.423 nan 8.270 nan 0.000 0.490 156 Y N 0.563 120.847 120.300 -0.026 0.000 2.301 156 Y HA 0.237 4.785 4.550 -0.002 0.000 0.295 156 Y C 0.711 176.602 175.900 -0.014 0.000 1.119 156 Y CA 1.491 59.582 58.100 -0.015 0.000 1.162 156 Y CB 0.492 38.947 38.460 -0.009 0.000 1.046 156 Y HN 0.110 nan 8.280 nan 0.000 0.538 157 G N 0.109 108.892 108.800 -0.028 0.000 2.406 157 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.680 157 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.680 157 G C -1.490 173.409 174.900 -0.002 0.000 1.338 157 G CA -0.555 44.482 45.100 -0.106 0.000 0.941 157 G HN 0.205 nan 8.290 nan 0.000 0.633 158 I N 2.061 122.628 120.570 -0.004 0.000 2.416 158 I HA 0.329 4.497 4.170 -0.002 0.000 0.288 158 I C 1.190 177.361 176.117 0.090 0.000 1.051 158 I CA 0.422 61.757 61.300 0.057 0.000 1.375 158 I CB 0.727 38.759 38.000 0.054 0.000 1.407 158 I HN 0.970 nan 8.210 nan 0.000 0.516 159 E N 3.608 123.905 120.200 0.162 0.000 3.229 159 E HA -0.320 4.028 4.350 -0.002 0.000 0.354 159 E C -0.012 176.682 176.600 0.156 0.000 1.487 159 E CA 1.807 58.309 56.400 0.171 0.000 1.617 159 E CB -0.491 29.293 29.700 0.140 0.000 1.768 159 E HN 0.940 nan 8.360 nan 0.000 0.497 160 D N 0.066 120.526 120.400 0.100 0.000 2.593 160 D HA 0.065 4.704 4.640 -0.002 0.000 0.241 160 D C 0.896 177.187 176.300 -0.014 0.000 1.257 160 D CA 0.856 54.893 54.000 0.063 0.000 0.828 160 D CB -0.064 40.788 40.800 0.086 0.000 1.049 160 D HN 0.400 nan 8.370 nan 0.000 0.490 161 T N -4.359 110.177 114.554 -0.030 0.000 3.057 161 T HA 0.308 4.657 4.350 -0.002 0.000 0.254 161 T C 1.842 176.487 174.700 -0.091 0.000 1.094 161 T CA 0.760 62.835 62.100 -0.042 0.000 1.088 161 T CB -0.060 68.799 68.868 -0.015 0.000 0.934 161 T HN 0.341 nan 8.240 nan 0.000 0.497 162 G N 1.600 110.298 108.800 -0.170 0.000 2.205 162 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.261 162 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.261 162 G C 0.111 174.932 174.900 -0.132 0.000 0.980 162 G CA 0.110 45.087 45.100 -0.206 0.000 0.632 162 G HN 0.670 nan 8.290 nan 0.000 0.533 163 I N 1.933 122.452 120.570 -0.086 0.000 2.505 163 I HA 0.214 4.382 4.170 -0.002 0.000 0.287 163 I C 1.025 177.108 176.117 -0.057 0.000 1.104 163 I CA -0.097 61.170 61.300 -0.055 0.000 1.387 163 I CB 0.376 38.359 38.000 -0.028 0.000 1.404 163 I HN 0.089 nan 8.210 nan 0.000 0.528 164 R N 5.312 125.777 120.500 -0.057 0.000 2.297 164 R HA 0.591 4.930 4.340 -0.002 0.000 0.308 164 R C -0.008 176.261 176.300 -0.052 0.000 1.029 164 R CA -0.660 55.407 56.100 -0.055 0.000 0.929 164 R CB 1.260 31.527 30.300 -0.055 0.000 1.046 164 R HN 0.714 nan 8.270 nan 0.000 0.461 165 A N 1.585 124.371 122.820 -0.057 0.000 2.462 165 A HA 0.293 4.611 4.320 -0.002 0.000 0.243 165 A C 1.096 178.634 177.584 -0.077 0.000 1.076 165 A CA 0.110 52.107 52.037 -0.067 0.000 0.773 165 A CB 0.336 19.285 19.000 -0.083 0.000 1.010 165 A HN 0.952 nan 8.150 nan 0.000 0.493 166 G N 0.676 109.427 108.800 -0.081 0.000 3.277 166 G HA2 0.453 4.412 3.960 -0.002 0.000 0.243 166 G HA3 0.453 4.412 3.960 -0.002 0.000 0.243 166 G C 0.060 174.884 174.900 -0.127 0.000 1.107 166 G CA 0.355 45.397 45.100 -0.096 0.000 0.771 166 G HN 0.756 nan 8.290 nan 0.000 0.544 167 I N -0.507 119.986 120.570 -0.128 0.000 2.947 167 I HA 0.497 4.666 4.170 -0.002 0.000 0.301 167 I C -1.449 174.576 176.117 -0.153 0.000 1.453 167 I CA -1.145 60.065 61.300 -0.150 0.000 0.984 167 I CB 2.347 40.278 38.000 -0.114 0.000 1.333 167 I HN -0.131 nan 8.210 nan 0.000 0.475 171 A N 0.634 123.614 122.820 0.267 0.000 2.608 171 A HA 1.063 5.382 4.320 -0.002 0.000 0.292 171 A C -0.444 177.276 177.584 0.226 0.000 1.066 171 A CA -0.016 52.209 52.037 0.313 0.000 0.676 171 A CB 1.635 20.848 19.000 0.356 0.000 1.277 171 A HN 2.756 nan 8.150 nan 0.000 0.413 172 T N -2.216 112.479 114.554 0.235 0.000 2.868 172 T HA 0.720 5.069 4.350 -0.002 0.000 0.306 172 T C -0.683 174.080 174.700 0.106 0.000 1.224 172 T CA -0.091 62.077 62.100 0.112 0.000 1.012 172 T CB 1.906 70.809 68.868 0.059 0.000 1.221 172 T HN 1.503 nan 8.240 nan 0.000 0.499 173 T N 0.873 115.406 114.554 -0.036 0.000 3.418 173 T HA 0.634 4.982 4.350 -0.002 0.000 0.315 173 T C 0.444 175.101 174.700 -0.071 0.000 1.447 173 T CA 0.953 63.006 62.100 -0.079 0.000 1.641 173 T CB -0.985 67.702 68.868 -0.302 0.000 0.904 173 T HN 1.920 nan 8.240 nan 0.000 0.640 174 G N 2.700 111.479 108.800 -0.034 0.000 2.447 174 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.220 174 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.220 174 G C -0.524 174.355 174.900 -0.036 0.000 1.261 174 G CA -0.503 44.570 45.100 -0.045 0.000 1.000 174 G HN 0.734 nan 8.290 nan 0.000 0.515 175 K N 0.662 121.039 120.400 -0.038 0.000 2.527 175 K HA 0.462 4.781 4.320 -0.002 0.000 0.278 175 K C 0.875 177.460 176.600 -0.025 0.000 0.981 175 K CA 0.436 56.704 56.287 -0.032 0.000 1.009 175 K CB 0.189 32.672 32.500 -0.028 0.000 0.895 175 K HN 1.580 nan 8.250 nan 0.000 0.493 176 A N 3.547 126.352 122.820 -0.024 0.000 2.477 176 A HA 0.129 4.448 4.320 -0.002 0.000 0.246 176 A C 0.319 177.904 177.584 0.002 0.000 1.078 176 A CA 0.033 52.061 52.037 -0.014 0.000 0.770 176 A CB -0.045 18.936 19.000 -0.033 0.000 1.011 176 A HN 0.874 nan 8.150 nan 0.000 0.494 177 T N 0.856 115.426 114.554 0.025 0.000 2.828 177 T HA 0.365 4.714 4.350 -0.002 0.000 0.290 177 T C -1.864 172.873 174.700 0.062 0.000 1.019 177 T CA -1.138 60.992 62.100 0.049 0.000 1.031 177 T CB 0.501 69.421 68.868 0.088 0.000 1.001 177 T HN 0.331 nan 8.240 nan 0.000 0.531 178 P HA -0.041 nan 4.420 nan 0.000 0.215 178 P C 1.200 178.567 177.300 0.112 0.000 1.153 178 P CA 0.650 63.796 63.100 0.077 0.000 0.853 178 P CB -0.122 31.625 31.700 0.079 0.000 0.788 179 F N 0.631 120.597 119.950 0.027 0.000 2.146 179 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 179 F C 2.133 177.971 175.800 0.063 0.000 1.096 179 F CA 1.604 59.629 58.000 0.042 0.000 1.275 179 F CB -0.931 38.096 39.000 0.045 0.000 1.008 179 F HN -0.111 nan 8.300 nan 0.000 0.480 180 Q N 0.048 119.837 119.800 -0.019 0.000 2.135 180 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 180 Q C 2.087 178.017 176.000 -0.116 0.000 0.981 180 Q CA 1.934 57.683 55.803 -0.091 0.000 0.856 180 Q CB -0.300 28.456 28.738 0.032 0.000 0.902 180 Q HN 0.576 nan 8.270 nan 0.000 0.425 181 E N 0.391 120.545 120.200 -0.076 0.000 2.110 181 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 181 E C 2.018 178.574 176.600 -0.075 0.000 0.988 181 E CA 0.729 57.091 56.400 -0.064 0.000 0.804 181 E CB -0.040 29.640 29.700 -0.033 0.000 0.745 181 E HN 0.379 nan 8.360 nan 0.000 0.458 182 L N 0.537 121.681 121.223 -0.131 0.000 2.093 182 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 182 L C 2.490 179.273 176.870 -0.145 0.000 1.085 182 L CA 0.671 55.429 54.840 -0.135 0.000 0.755 182 L CB -0.403 41.555 42.059 -0.168 0.000 0.904 182 L HN 0.045 nan 8.230 nan 0.000 0.435 183 V N 0.298 120.051 119.914 -0.267 0.000 2.343 183 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 183 V C 2.428 178.617 176.094 0.158 0.000 1.051 183 V CA 1.539 63.804 62.300 -0.059 0.000 1.036 183 V CB -0.353 31.395 31.823 -0.125 0.000 0.654 183 V HN 0.346 nan 8.190 nan 0.000 0.451 184 L N -0.552 120.726 121.223 0.090 0.000 2.046 184 L HA -0.195 4.143 4.340 -0.002 0.000 0.208 184 L C 2.570 179.606 176.870 0.277 0.000 1.077 184 L CA 1.704 56.663 54.840 0.198 0.000 0.747 184 L CB -0.644 41.386 42.059 -0.047 0.000 0.896 184 L HN 0.295 nan 8.230 nan 0.000 0.432 185 K N 0.154 120.646 120.400 0.152 0.000 2.057 185 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 185 K C 2.261 178.962 176.600 0.168 0.000 1.050 185 K CA 1.277 57.654 56.287 0.150 0.000 0.935 185 K CB -0.236 32.310 32.500 0.076 0.000 0.715 185 K HN 0.257 nan 8.250 nan 0.000 0.439 186 A N 1.478 124.402 122.820 0.172 0.000 1.930 186 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 186 A C 2.349 180.161 177.584 0.380 0.000 1.175 186 A CA 1.667 53.824 52.037 0.199 0.000 0.627 186 A CB -0.591 18.450 19.000 0.068 0.000 0.815 186 A HN 0.316 nan 8.150 nan 0.000 0.443 187 A N -0.087 122.990 122.820 0.429 0.000 1.933 187 A HA 0.182 4.500 4.320 -0.002 0.000 0.218 187 A C 2.470 180.136 177.584 0.136 0.000 1.175 187 A CA 1.953 54.147 52.037 0.262 0.000 0.628 187 A CB -0.900 18.207 19.000 0.178 0.000 0.814 187 A HN 0.988 nan 8.150 nan 0.000 0.444 188 A N -0.110 122.813 122.820 0.171 0.000 1.898 188 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 188 A C 2.242 179.866 177.584 0.067 0.000 1.181 188 A CA 1.424 53.513 52.037 0.086 0.000 0.620 188 A CB -0.414 18.701 19.000 0.192 0.000 0.819 188 A HN 0.554 nan 8.150 nan 0.000 0.442 189 R N -0.449 120.112 120.500 0.102 0.000 2.075 189 R HA -0.012 4.326 4.340 -0.002 0.000 0.232 189 R C 2.467 178.806 176.300 0.066 0.000 1.126 189 R CA 1.119 57.264 56.100 0.074 0.000 0.963 189 R CB -0.454 29.891 30.300 0.074 0.000 0.858 189 R HN 0.489 nan 8.270 nan 0.000 0.435 190 A N 0.528 123.413 122.820 0.109 0.000 1.902 190 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 190 A C 2.208 179.804 177.584 0.021 0.000 1.181 190 A CA 1.861 53.955 52.037 0.095 0.000 0.623 190 A CB -0.603 18.514 19.000 0.194 0.000 0.818 190 A HN 0.308 nan 8.150 nan 0.000 0.443 191 S N -0.526 115.167 115.700 -0.011 0.000 2.368 191 S HA -0.078 4.391 4.470 -0.002 0.000 0.224 191 S C 1.948 176.514 174.600 -0.056 0.000 1.029 191 S CA 1.341 59.501 58.200 -0.067 0.000 0.988 191 S CB -0.485 62.644 63.200 -0.119 0.000 0.838 191 S HN 0.486 nan 8.310 nan 0.000 0.462 192 L N 0.925 122.129 121.223 -0.031 0.000 2.083 192 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 192 L C 2.883 179.741 176.870 -0.020 0.000 1.083 192 L CA 1.328 56.153 54.840 -0.024 0.000 0.752 192 L CB -0.592 41.464 42.059 -0.005 0.000 0.899 192 L HN 0.434 nan 8.230 nan 0.000 0.433 193 A N -0.641 122.174 122.820 -0.009 0.000 2.016 193 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 193 A C 2.266 179.840 177.584 -0.017 0.000 1.162 193 A CA 1.783 53.816 52.037 -0.007 0.000 0.662 193 A CB -0.477 18.527 19.000 0.005 0.000 0.812 193 A HN 0.511 nan 8.150 nan 0.000 0.450 194 T N -6.352 108.185 114.554 -0.027 0.000 2.978 194 T HA 0.433 4.781 4.350 -0.002 0.000 0.248 194 T C 1.476 176.141 174.700 -0.058 0.000 1.018 194 T CA 1.138 63.215 62.100 -0.038 0.000 1.026 194 T CB 0.411 69.255 68.868 -0.039 0.000 1.032 194 T HN 1.594 nan 8.240 nan 0.000 0.485 195 G N 1.024 109.781 108.800 -0.072 0.000 2.194 195 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.236 195 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.236 195 G C 0.080 174.899 174.900 -0.135 0.000 0.987 195 G CA -0.080 44.964 45.100 -0.093 0.000 0.635 195 G HN 0.715 nan 8.290 nan 0.000 0.520 196 V N 3.919 123.751 119.914 -0.138 0.000 2.637 196 V HA 0.382 4.501 4.120 -0.002 0.000 0.296 196 V C -0.698 175.248 176.094 -0.247 0.000 1.046 196 V CA -0.643 61.546 62.300 -0.186 0.000 1.066 196 V CB 1.230 32.964 31.823 -0.150 0.000 0.968 196 V HN 0.314 nan 8.190 nan 0.000 0.483 197 P HA 0.240 nan 4.420 nan 0.000 0.274 197 P C -0.990 176.118 177.300 -0.320 0.000 1.246 197 P CA -0.155 62.647 63.100 -0.498 0.000 0.795 197 P CB 1.204 32.197 31.700 -1.180 0.000 1.006 198 V N 0.462 120.249 119.914 -0.212 0.000 2.555 198 V HA 0.515 4.633 4.120 -0.002 0.000 0.302 198 V C 0.433 176.587 176.094 0.101 0.000 1.038 198 V CA -0.246 61.985 62.300 -0.115 0.000 0.887 198 V CB 1.653 33.303 31.823 -0.288 0.000 0.991 198 V HN 0.670 nan 8.190 nan 0.000 0.434 199 T N 2.674 117.305 114.554 0.127 0.000 2.893 199 T HA 0.726 5.074 4.350 -0.002 0.000 0.293 199 T C -0.405 174.403 174.700 0.179 0.000 1.027 199 T CA -0.106 62.112 62.100 0.196 0.000 0.988 199 T CB 1.621 70.602 68.868 0.188 0.000 1.043 199 T HN 1.057 nan 8.240 nan 0.000 0.461 200 T N 1.016 115.685 114.554 0.192 0.000 2.916 200 T HA 0.590 4.939 4.350 -0.002 0.000 0.292 200 T C -0.874 173.939 174.700 0.187 0.000 1.064 200 T CA -0.752 61.487 62.100 0.231 0.000 1.011 200 T CB 1.411 70.438 68.868 0.265 0.000 1.152 200 T HN 0.779 nan 8.240 nan 0.000 0.510 201 H N 0.498 119.688 119.070 0.200 0.000 2.457 201 H HA 0.674 5.228 4.556 -0.002 0.000 0.335 201 H C -0.123 175.371 175.328 0.276 0.000 1.115 201 H CA -0.179 56.032 56.048 0.271 0.000 1.219 201 H CB 1.373 31.470 29.762 0.557 0.000 1.471 201 H HN 1.061 nan 8.280 nan 0.000 0.491 202 T N 1.564 116.174 114.554 0.093 0.000 2.883 202 T HA 0.633 4.982 4.350 -0.002 0.000 0.296 202 T C -0.585 174.152 174.700 0.062 0.000 1.117 202 T CA -0.760 61.431 62.100 0.151 0.000 1.006 202 T CB 1.399 70.332 68.868 0.108 0.000 1.191 202 T HN 0.721 nan 8.240 nan 0.000 0.508 203 A N 1.023 123.886 122.820 0.071 0.000 3.000 203 A HA 0.736 5.055 4.320 -0.002 0.000 0.315 203 A C 1.699 179.262 177.584 -0.035 0.000 1.434 203 A CA -0.114 51.931 52.037 0.013 0.000 1.108 203 A CB -0.986 18.013 19.000 -0.001 0.000 1.171 203 A HN 1.403 nan 8.150 nan 0.000 0.524 204 A N 1.526 124.335 122.820 -0.018 0.000 1.915 204 A HA -0.239 4.080 4.320 -0.002 0.000 0.220 204 A C 2.516 179.988 177.584 -0.187 0.000 1.198 204 A CA 2.641 54.656 52.037 -0.038 0.000 0.647 204 A CB -0.998 18.032 19.000 0.049 0.000 0.825 204 A HN 1.579 nan 8.150 nan 0.000 0.456 205 S N -0.880 114.747 115.700 -0.122 0.000 2.465 205 S HA -0.197 4.272 4.470 -0.002 0.000 0.241 205 S C 1.469 175.956 174.600 -0.189 0.000 1.000 205 S CA 1.490 59.607 58.200 -0.139 0.000 0.964 205 S CB -0.393 62.763 63.200 -0.074 0.000 0.763 205 S HN 0.731 nan 8.310 nan 0.000 0.512 206 Q N 0.183 119.869 119.800 -0.190 0.000 2.220 206 Q HA 0.349 4.687 4.340 -0.002 0.000 0.205 206 Q C -0.237 175.611 176.000 -0.253 0.000 0.865 206 Q CA -0.349 55.347 55.803 -0.178 0.000 0.960 206 Q CB 0.195 28.869 28.738 -0.107 0.000 1.097 206 Q HN 0.492 nan 8.270 nan 0.000 0.493 207 R N 0.327 120.537 120.500 -0.483 0.000 3.758 207 R HA -0.209 4.129 4.340 -0.002 0.000 0.299 207 R C -0.166 176.036 176.300 -0.164 0.000 1.182 207 R CA 0.597 56.283 56.100 -0.690 0.000 0.809 207 R CB -1.601 28.394 30.300 -0.510 0.000 1.249 207 R HN 0.305 nan 8.270 nan 0.000 0.497 208 D N -0.054 120.298 120.400 -0.081 0.000 2.172 208 D HA -0.159 4.479 4.640 -0.002 0.000 0.196 208 D C 2.065 178.393 176.300 0.046 0.000 0.999 208 D CA 1.818 55.817 54.000 -0.002 0.000 0.856 208 D CB -0.431 40.384 40.800 0.026 0.000 0.934 208 D HN 0.602 nan 8.370 nan 0.000 0.453 209 G N 0.657 109.560 108.800 0.171 0.000 2.503 209 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.221 209 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.221 209 G C 1.508 176.392 174.900 -0.027 0.000 1.131 209 G CA 1.091 46.250 45.100 0.098 0.000 0.756 209 G HN 0.343 nan 8.290 nan 0.000 0.572 210 E N -0.452 119.802 120.200 0.090 0.000 2.051 210 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 210 E C 2.469 179.036 176.600 -0.056 0.000 0.991 210 E CA 1.162 57.566 56.400 0.006 0.000 0.799 210 E CB -0.171 29.573 29.700 0.074 0.000 0.748 210 E HN 0.639 nan 8.360 nan 0.000 0.449 211 Q N 0.713 120.480 119.800 -0.054 0.000 2.119 211 Q HA -0.207 4.132 4.340 -0.002 0.000 0.201 211 Q C 2.095 177.992 176.000 -0.171 0.000 0.972 211 Q CA 1.186 56.938 55.803 -0.086 0.000 0.847 211 Q CB 0.145 28.841 28.738 -0.070 0.000 0.903 211 Q HN 0.311 nan 8.270 nan 0.000 0.433 212 Q N -0.098 119.568 119.800 -0.223 0.000 2.061 212 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 212 Q C 2.126 177.797 176.000 -0.549 0.000 0.984 212 Q CA 1.453 56.974 55.803 -0.470 0.000 0.846 212 Q CB -0.250 28.277 28.738 -0.352 0.000 0.902 212 Q HN 0.481 nan 8.270 nan 0.000 0.421 213 A N 1.244 123.900 122.820 -0.273 0.000 1.933 213 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 213 A C 2.331 179.948 177.584 0.056 0.000 1.175 213 A CA 1.592 53.574 52.037 -0.093 0.000 0.628 213 A CB -0.752 18.020 19.000 -0.380 0.000 0.814 213 A HN 0.404 nan 8.150 nan 0.000 0.444 214 A N 0.019 122.819 122.820 -0.032 0.000 1.877 214 A HA -0.087 4.231 4.320 -0.002 0.000 0.216 214 A C 2.124 179.716 177.584 0.013 0.000 1.186 214 A CA 1.563 53.605 52.037 0.010 0.000 0.620 214 A CB -0.595 18.395 19.000 -0.017 0.000 0.822 214 A HN 0.501 nan 8.150 nan 0.000 0.443 215 I N -1.666 118.858 120.570 -0.076 0.000 2.252 215 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 215 I C 2.364 178.526 176.117 0.075 0.000 1.102 215 I CA 1.304 62.567 61.300 -0.062 0.000 1.385 215 I CB -0.454 37.433 38.000 -0.188 0.000 1.064 215 I HN 0.366 nan 8.210 nan 0.000 0.414 216 F N 1.234 121.233 119.950 0.081 0.000 2.095 216 F HA -0.235 4.290 4.527 -0.002 0.000 0.298 216 F C 2.558 178.418 175.800 0.099 0.000 1.104 216 F CA 1.110 59.173 58.000 0.106 0.000 1.232 216 F CB -0.299 38.803 39.000 0.169 0.000 0.987 216 F HN 0.085 nan 8.300 nan 0.000 0.475 217 E N -0.070 120.319 120.200 0.315 0.000 2.268 217 E HA -0.153 4.195 4.350 -0.002 0.000 0.195 217 E C 2.074 178.752 176.600 0.130 0.000 0.995 217 E CA 1.198 57.716 56.400 0.197 0.000 0.836 217 E CB -0.205 29.605 29.700 0.185 0.000 0.763 217 E HN 0.344 nan 8.360 nan 0.000 0.491 218 S N 0.660 116.431 115.700 0.118 0.000 2.515 218 S HA -0.048 4.420 4.470 -0.002 0.000 0.231 218 S C 1.527 176.176 174.600 0.081 0.000 0.987 218 S CA 0.547 58.795 58.200 0.080 0.000 0.936 218 S CB 0.145 63.381 63.200 0.059 0.000 0.766 218 S HN 0.095 nan 8.310 nan 0.000 0.528 219 E N 0.598 120.864 120.200 0.110 0.000 2.481 219 E HA 0.238 4.587 4.350 -0.002 0.000 0.198 219 E C 1.233 177.880 176.600 0.078 0.000 1.027 219 E CA 0.484 56.942 56.400 0.098 0.000 0.900 219 E CB 0.359 30.138 29.700 0.132 0.000 0.993 219 E HN 0.681 nan 8.360 nan 0.000 0.482 220 G N 1.901 110.748 108.800 0.077 0.000 2.143 220 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.249 220 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.249 220 G C 0.048 174.971 174.900 0.038 0.000 0.981 220 G CA 0.374 45.505 45.100 0.051 0.000 0.665 220 G HN 0.237 nan 8.290 nan 0.000 0.528 221 L N 1.883 123.140 121.223 0.057 0.000 2.367 221 L HA 0.710 5.048 4.340 -0.002 0.000 0.275 221 L C 0.910 177.772 176.870 -0.013 0.000 1.129 221 L CA 0.171 55.015 54.840 0.008 0.000 0.839 221 L CB 1.359 43.410 42.059 -0.014 0.000 1.133 221 L HN 0.333 nan 8.230 nan 0.000 0.453 222 S N 5.889 121.553 115.700 -0.059 0.000 2.531 222 S HA 0.288 4.757 4.470 -0.002 0.000 0.279 222 S C -1.584 172.910 174.600 -0.177 0.000 1.305 222 S CA -0.907 57.235 58.200 -0.097 0.000 1.058 222 S CB 0.765 63.913 63.200 -0.086 0.000 0.899 222 S HN 0.650 nan 8.310 nan 0.000 0.493 223 P HA -0.107 nan 4.420 nan 0.000 0.219 223 P C 1.401 178.439 177.300 -0.437 0.000 1.146 223 P CA 1.151 63.782 63.100 -0.782 0.000 0.808 223 P CB -0.052 30.911 31.700 -1.229 0.000 0.779 224 S N -1.550 114.014 115.700 -0.227 0.000 2.507 224 S HA -0.032 4.436 4.470 -0.002 0.000 0.235 224 S C 1.691 176.305 174.600 0.023 0.000 0.988 224 S CA 0.540 58.691 58.200 -0.080 0.000 0.944 224 S CB -0.604 62.562 63.200 -0.056 0.000 0.762 224 S HN 0.030 nan 8.310 nan 0.000 0.526 225 R N 0.659 121.138 120.500 -0.035 0.000 2.334 225 R HA 0.381 4.719 4.340 -0.002 0.000 0.216 225 R C -0.426 175.906 176.300 0.054 0.000 0.905 225 R CA 0.090 56.161 56.100 -0.048 0.000 1.064 225 R CB 0.243 30.461 30.300 -0.137 0.000 1.046 225 R HN 0.354 nan 8.270 nan 0.000 0.508 226 V N 0.502 120.507 119.914 0.151 0.000 2.555 226 V HA 0.263 4.381 4.120 -0.002 0.000 0.302 226 V C -0.328 175.951 176.094 0.309 0.000 1.038 226 V CA -1.196 61.240 62.300 0.228 0.000 0.887 226 V CB 2.417 34.363 31.823 0.206 0.000 0.991 226 V HN 0.111 nan 8.190 nan 0.000 0.434 227 C N 6.897 126.346 119.300 0.249 0.000 2.319 227 C HA 0.591 5.050 4.460 -0.002 0.000 0.323 227 C C -0.242 174.795 174.990 0.078 0.000 1.277 227 C CA -0.659 58.363 59.018 0.006 0.000 1.517 227 C CB -0.370 27.202 27.740 -0.280 0.000 2.206 227 C HN 0.707 nan 8.230 nan 0.000 0.486 228 I N 6.737 127.332 120.570 0.042 0.000 2.308 228 I HA 0.285 4.454 4.170 -0.002 0.000 0.293 228 I C 1.246 177.345 176.117 -0.030 0.000 1.078 228 I CA 0.522 61.837 61.300 0.024 0.000 1.292 228 I CB -0.011 37.962 38.000 -0.046 0.000 1.423 228 I HN 0.906 nan 8.210 nan 0.000 0.493 229 G N 4.679 113.449 108.800 -0.051 0.000 2.580 229 G HA2 0.236 4.195 3.960 -0.002 0.000 0.278 229 G HA3 0.236 4.195 3.960 -0.002 0.000 0.278 229 G C 0.357 175.129 174.900 -0.214 0.000 1.212 229 G CA -0.187 44.792 45.100 -0.200 0.000 0.939 229 G HN 0.781 nan 8.290 nan 0.000 0.513 230 H N -1.045 117.928 119.070 -0.161 0.000 2.822 230 H HA -0.158 4.396 4.556 -0.003 0.000 0.295 230 H C 1.911 177.181 175.328 -0.097 0.000 1.151 230 H CA 0.622 56.549 56.048 -0.201 0.000 1.151 230 H CB -1.761 27.831 29.762 -0.283 0.000 1.343 230 H HN 0.341 nan 8.280 nan 0.000 0.382 231 S N 0.173 115.894 115.700 0.034 0.000 2.515 231 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 231 S C 1.651 176.289 174.600 0.062 0.000 0.987 231 S CA 0.879 59.122 58.200 0.071 0.000 0.936 231 S CB 0.104 63.319 63.200 0.025 0.000 0.766 231 S HN 0.663 nan 8.310 nan 0.000 0.528 232 D N 0.759 121.177 120.400 0.030 0.000 2.349 232 D HA -0.037 4.602 4.640 -0.002 0.000 0.224 232 D C 0.398 176.716 176.300 0.029 0.000 1.029 232 D CA 0.295 54.314 54.000 0.032 0.000 0.879 232 D CB -0.244 40.570 40.800 0.025 0.000 0.906 232 D HN 0.122 nan 8.370 nan 0.000 0.528 233 D N 0.169 120.581 120.400 0.021 0.000 2.363 233 D HA -0.015 4.623 4.640 -0.002 0.000 0.220 233 D C 0.362 176.673 176.300 0.019 0.000 0.994 233 D CA 0.671 54.677 54.000 0.010 0.000 0.890 233 D CB 0.338 41.128 40.800 -0.017 0.000 0.906 233 D HN 0.192 nan 8.370 nan 0.000 0.530 234 T N -0.957 113.620 114.554 0.039 0.000 2.908 234 T HA 0.217 4.565 4.350 -0.002 0.000 0.290 234 T C -0.246 174.485 174.700 0.050 0.000 1.034 234 T CA -0.756 61.364 62.100 0.033 0.000 1.010 234 T CB 1.565 70.451 68.868 0.029 0.000 1.068 234 T HN -0.332 nan 8.240 nan 0.000 0.481 235 D N 1.449 121.871 120.400 0.037 0.000 2.369 235 D HA 0.144 4.782 4.640 -0.002 0.000 0.211 235 D C -0.195 176.136 176.300 0.052 0.000 1.077 235 D CA -0.005 54.020 54.000 0.041 0.000 0.842 235 D CB 0.346 41.162 40.800 0.026 0.000 0.947 235 D HN 0.498 nan 8.370 nan 0.000 0.509 236 D N 1.375 121.814 120.400 0.066 0.000 2.470 236 D HA -0.015 4.624 4.640 -0.002 0.000 0.226 236 D C 1.285 177.665 176.300 0.132 0.000 1.196 236 D CA -0.291 53.761 54.000 0.087 0.000 0.979 236 D CB 0.539 41.383 40.800 0.073 0.000 1.059 236 D HN -0.054 nan 8.370 nan 0.000 0.515 237 L N 2.888 124.164 121.223 0.088 0.000 2.131 237 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 237 L C 2.122 179.034 176.870 0.069 0.000 1.092 237 L CA 1.384 56.269 54.840 0.074 0.000 0.759 237 L CB -0.358 41.737 42.059 0.060 0.000 0.903 237 L HN 0.236 nan 8.230 nan 0.000 0.435 238 S N -1.421 114.328 115.700 0.081 0.000 2.370 238 S HA -0.291 4.177 4.470 -0.002 0.000 0.226 238 S C 1.861 176.512 174.600 0.085 0.000 1.033 238 S CA 1.771 60.015 58.200 0.074 0.000 1.011 238 S CB -0.667 62.577 63.200 0.073 0.000 0.852 238 S HN 0.691 nan 8.310 nan 0.000 0.457 239 Y N 1.986 122.278 120.300 -0.012 0.000 2.200 239 Y HA -0.063 4.486 4.550 -0.002 0.000 0.290 239 Y C 1.839 177.713 175.900 -0.042 0.000 1.137 239 Y CA 1.260 59.345 58.100 -0.026 0.000 1.163 239 Y CB -0.284 38.160 38.460 -0.026 0.000 0.988 239 Y HN 0.129 nan 8.280 nan 0.000 0.518 240 L N 0.006 121.089 121.223 -0.232 0.000 2.027 240 L HA -0.168 4.170 4.340 -0.002 0.000 0.206 240 L C 2.735 179.431 176.870 -0.290 0.000 1.074 240 L CA 1.815 56.450 54.840 -0.342 0.000 0.745 240 L CB -1.215 40.767 42.059 -0.129 0.000 0.898 240 L HN 0.387 nan 8.230 nan 0.000 0.433 241 T N -2.186 112.266 114.554 -0.169 0.000 2.788 241 T HA -0.126 4.222 4.350 -0.002 0.000 0.268 241 T C 1.955 176.520 174.700 -0.226 0.000 1.044 241 T CA 0.975 62.960 62.100 -0.192 0.000 1.139 241 T CB -0.368 68.520 68.868 0.032 0.000 0.867 241 T HN 0.298 nan 8.240 nan 0.000 0.454 242 A N 1.577 124.314 122.820 -0.139 0.000 1.902 242 A HA 0.178 4.496 4.320 -0.002 0.000 0.217 242 A C 2.464 179.970 177.584 -0.130 0.000 1.181 242 A CA 1.278 53.260 52.037 -0.092 0.000 0.623 242 A CB -0.887 18.088 19.000 -0.042 0.000 0.818 242 A HN 0.539 nan 8.150 nan 0.000 0.443 243 L N -0.938 120.151 121.223 -0.223 0.000 2.056 243 L HA -0.159 4.179 4.340 -0.002 0.000 0.207 243 L C 3.088 179.901 176.870 -0.095 0.000 1.078 243 L CA 0.968 55.708 54.840 -0.167 0.000 0.749 243 L CB -0.480 41.367 42.059 -0.352 0.000 0.901 243 L HN 0.445 nan 8.230 nan 0.000 0.433 244 A N -0.023 122.606 122.820 -0.318 0.000 1.933 244 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 244 A C 2.453 179.766 177.584 -0.453 0.000 1.175 244 A CA 1.560 53.300 52.037 -0.494 0.000 0.628 244 A CB -0.603 17.790 19.000 -1.011 0.000 0.814 244 A HN 0.400 nan 8.150 nan 0.000 0.444 245 A N -0.434 122.168 122.820 -0.364 0.000 2.067 245 A HA -0.085 4.233 4.320 -0.002 0.000 0.219 245 A C 2.101 179.698 177.584 0.023 0.000 1.158 245 A CA 1.275 53.294 52.037 -0.030 0.000 0.661 245 A CB -0.348 18.690 19.000 0.064 0.000 0.801 245 A HN 0.549 nan 8.150 nan 0.000 0.452 246 R N -1.787 118.724 120.500 0.017 0.000 2.297 246 R HA 0.225 4.564 4.340 -0.002 0.000 0.197 246 R C 1.302 177.567 176.300 -0.059 0.000 0.943 246 R CA 0.614 56.743 56.100 0.049 0.000 1.038 246 R CB 0.108 30.519 30.300 0.185 0.000 0.957 246 R HN 0.630 nan 8.270 nan 0.000 0.484 247 G N -0.665 108.089 108.800 -0.076 0.000 2.211 247 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.201 247 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.201 247 G C -0.206 174.557 174.900 -0.229 0.000 0.997 247 G CA -0.621 44.386 45.100 -0.154 0.000 0.652 247 G HN 0.197 nan 8.290 nan 0.000 0.500 248 Y N 0.137 120.404 120.300 -0.055 0.000 2.379 248 Y HA 0.580 5.128 4.550 -0.002 0.000 0.337 248 Y C 1.169 177.012 175.900 -0.095 0.000 1.238 248 Y CA -0.377 57.691 58.100 -0.052 0.000 1.405 248 Y CB 0.588 39.015 38.460 -0.055 0.000 1.310 248 Y HN 0.139 nan 8.280 nan 0.000 0.569 249 L N 3.686 124.941 121.223 0.052 0.000 2.334 249 L HA 0.276 4.615 4.340 -0.002 0.000 0.277 249 L C -0.628 176.190 176.870 -0.086 0.000 1.075 249 L CA -0.165 54.623 54.840 -0.087 0.000 0.804 249 L CB 0.561 42.458 42.059 -0.270 0.000 1.174 249 L HN 0.396 nan 8.230 nan 0.000 0.438 250 I N 2.349 122.852 120.570 -0.112 0.000 2.330 250 I HA 0.305 4.473 4.170 -0.002 0.000 0.289 250 I C 0.666 176.718 176.117 -0.108 0.000 1.001 250 I CA -0.328 60.908 61.300 -0.106 0.000 1.193 250 I CB 1.040 38.977 38.000 -0.106 0.000 1.345 250 I HN 0.606 nan 8.210 nan 0.000 0.461 251 G N 7.395 116.132 108.800 -0.105 0.000 2.393 251 G HA2 0.507 4.466 3.960 -0.002 0.000 0.311 251 G HA3 0.507 4.466 3.960 -0.002 0.000 0.311 251 G C -0.114 174.742 174.900 -0.073 0.000 1.067 251 G CA -0.402 44.636 45.100 -0.102 0.000 1.000 251 G HN 0.562 nan 8.290 nan 0.000 0.422 252 L N 3.333 124.529 121.223 -0.045 0.000 2.475 252 L HA 0.236 4.575 4.340 -0.002 0.000 0.253 252 L C 0.248 177.108 176.870 -0.017 0.000 1.137 252 L CA -0.585 54.246 54.840 -0.015 0.000 1.058 252 L CB 0.692 42.760 42.059 0.016 0.000 1.382 252 L HN 0.670 nan 8.230 nan 0.000 0.416 253 D N -0.751 119.609 120.400 -0.066 0.000 2.395 253 D HA -0.002 4.637 4.640 -0.002 0.000 0.213 253 D C 1.078 177.278 176.300 -0.166 0.000 1.110 253 D CA -0.108 53.835 54.000 -0.095 0.000 0.835 253 D CB 0.353 41.039 40.800 -0.191 0.000 0.965 253 D HN 0.201 nan 8.370 nan 0.000 0.505 254 R N 0.563 120.939 120.500 -0.206 0.000 2.700 254 R HA 0.249 4.588 4.340 -0.002 0.000 0.399 254 R C 0.867 177.094 176.300 -0.122 0.000 1.115 254 R CA -0.323 55.502 56.100 -0.458 0.000 1.058 254 R CB 0.389 30.190 30.300 -0.832 0.000 1.389 254 R HN 0.045 nan 8.270 nan 0.000 0.582 255 I N 1.978 122.580 120.570 0.054 0.000 2.145 255 I HA -0.210 3.958 4.170 -0.002 0.000 0.244 255 I C -0.640 175.608 176.117 0.218 0.000 1.075 255 I CA 1.694 63.124 61.300 0.216 0.000 1.332 255 I CB -1.810 36.407 38.000 0.363 0.000 1.033 255 I HN 0.094 nan 8.210 nan 0.000 0.410 256 P HA -0.092 nan 4.420 nan 0.000 0.245 256 P C 0.399 177.732 177.300 0.055 0.000 1.212 256 P CA 0.264 63.054 63.100 -0.517 0.000 0.774 256 P CB -0.240 30.670 31.700 -1.316 0.000 0.999 257 F N 1.455 121.395 119.950 -0.016 0.000 2.487 257 F HA 0.299 4.824 4.527 -0.003 0.000 0.364 257 F C 1.150 176.980 175.800 0.050 0.000 1.126 257 F CA 0.140 58.169 58.000 0.049 0.000 1.135 257 F CB -0.236 38.788 39.000 0.041 0.000 1.127 257 F HN -0.145 nan 8.300 nan 0.000 0.559 258 S N 2.132 117.914 115.700 0.136 0.000 2.592 258 S HA 0.671 5.140 4.470 -0.002 0.000 0.275 258 S C -0.059 174.577 174.600 0.058 0.000 1.169 258 S CA -0.256 58.011 58.200 0.112 0.000 0.958 258 S CB 1.136 64.421 63.200 0.143 0.000 1.095 258 S HN 0.633 nan 8.310 nan 0.000 0.471 259 A N 5.077 127.928 122.820 0.051 0.000 2.460 259 A HA 0.448 4.766 4.320 -0.002 0.000 0.258 259 A C 0.432 178.039 177.584 0.039 0.000 1.300 259 A CA -0.285 51.772 52.037 0.033 0.000 0.913 259 A CB -0.439 18.578 19.000 0.029 0.000 1.031 259 A HN 0.801 nan 8.150 nan 0.000 0.512 260 I N 0.368 120.968 120.570 0.050 0.000 2.598 260 I HA 0.232 4.401 4.170 -0.002 0.000 0.284 260 I C 1.528 177.672 176.117 0.044 0.000 1.140 260 I CA 1.462 62.791 61.300 0.047 0.000 1.420 260 I CB 0.505 38.539 38.000 0.057 0.000 1.387 260 I HN 0.497 nan 8.210 nan 0.000 0.553 261 G N 5.370 114.191 108.800 0.035 0.000 2.194 261 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.236 261 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.236 261 G C 0.147 175.062 174.900 0.025 0.000 0.987 261 G CA -0.336 44.783 45.100 0.031 0.000 0.635 261 G HN 0.474 nan 8.290 nan 0.000 0.520 262 L N 0.817 122.055 121.223 0.024 0.000 3.141 262 L HA 0.511 4.850 4.340 -0.002 0.000 0.267 262 L C 1.455 178.334 176.870 0.016 0.000 1.281 262 L CA 0.045 54.895 54.840 0.018 0.000 1.037 262 L CB 0.958 43.027 42.059 0.016 0.000 1.407 262 L HN 0.033 nan 8.230 nan 0.000 0.566 263 E N 0.920 121.130 120.200 0.016 0.000 2.171 263 E HA -0.243 4.106 4.350 -0.002 0.000 0.197 263 E C 1.482 178.088 176.600 0.010 0.000 0.997 263 E CA 1.613 58.022 56.400 0.014 0.000 0.810 263 E CB -0.151 29.557 29.700 0.014 0.000 0.738 263 E HN 0.607 nan 8.360 nan 0.000 0.467 264 D N -0.552 119.852 120.400 0.007 0.000 2.363 264 D HA -0.096 4.543 4.640 -0.002 0.000 0.226 264 D C 0.096 176.395 176.300 -0.001 0.000 1.020 264 D CA 0.175 54.176 54.000 0.002 0.000 0.892 264 D CB -0.308 40.492 40.800 0.001 0.000 0.900 264 D HN -0.050 nan 8.370 nan 0.000 0.531 265 N N 0.546 119.247 118.700 0.002 0.000 2.678 265 N HA 0.307 5.046 4.740 -0.002 0.000 0.231 265 N C 0.797 176.310 175.510 0.005 0.000 1.038 265 N CA -0.065 52.984 53.050 -0.002 0.000 0.932 265 N CB 1.192 39.679 38.487 -0.000 0.000 1.176 265 N HN 0.029 nan 8.380 nan 0.000 0.511 266 A N 2.657 125.476 122.820 -0.001 0.000 1.883 266 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 266 A C 2.170 179.769 177.584 0.024 0.000 1.186 266 A CA 2.356 54.397 52.037 0.006 0.000 0.624 266 A CB -0.774 18.222 19.000 -0.006 0.000 0.822 266 A HN 0.723 nan 8.150 nan 0.000 0.444 267 S N 0.281 115.985 115.700 0.007 0.000 2.356 267 S HA -0.006 4.463 4.470 -0.002 0.000 0.223 267 S C 2.144 176.846 174.600 0.170 0.000 1.032 267 S CA 1.473 59.701 58.200 0.047 0.000 1.005 267 S CB -0.879 62.244 63.200 -0.128 0.000 0.867 267 S HN 1.000 nan 8.310 nan 0.000 0.449 268 A N 1.740 124.617 122.820 0.096 0.000 1.933 268 A HA -0.005 4.313 4.320 -0.002 0.000 0.218 268 A C 2.442 180.059 177.584 0.055 0.000 1.175 268 A CA 1.871 53.955 52.037 0.079 0.000 0.628 268 A CB -1.149 17.868 19.000 0.028 0.000 0.814 268 A HN 0.558 nan 8.150 nan 0.000 0.444 269 S N -0.169 115.562 115.700 0.052 0.000 2.368 269 S HA 0.019 4.487 4.470 -0.002 0.000 0.224 269 S C 2.290 176.925 174.600 0.057 0.000 1.029 269 S CA 1.030 59.257 58.200 0.045 0.000 0.988 269 S CB -0.415 62.806 63.200 0.034 0.000 0.838 269 S HN 0.792 nan 8.310 nan 0.000 0.462 270 A N 0.982 123.849 122.820 0.078 0.000 1.933 270 A HA -0.009 4.309 4.320 -0.002 0.000 0.218 270 A C 2.099 179.731 177.584 0.081 0.000 1.175 270 A CA 1.244 53.331 52.037 0.084 0.000 0.628 270 A CB -0.463 18.604 19.000 0.112 0.000 0.814 270 A HN 0.424 nan 8.150 nan 0.000 0.444 271 L N -0.901 120.367 121.223 0.075 0.000 2.168 271 L HA 0.179 4.518 4.340 -0.002 0.000 0.203 271 L C 2.059 178.973 176.870 0.074 0.000 1.078 271 L CA 1.355 56.204 54.840 0.015 0.000 0.780 271 L CB -0.278 41.674 42.059 -0.179 0.000 0.939 271 L HN 0.331 nan 8.230 nan 0.000 0.451 272 L N -0.410 120.830 121.223 0.027 0.000 2.270 272 L HA 0.322 4.661 4.340 -0.002 0.000 0.210 272 L C 1.192 178.137 176.870 0.126 0.000 1.104 272 L CA 0.346 55.218 54.840 0.054 0.000 0.804 272 L CB -1.023 41.000 42.059 -0.061 0.000 0.937 272 L HN 0.467 nan 8.230 nan 0.000 0.450 273 G N 1.125 109.976 108.800 0.084 0.000 2.795 273 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.664 273 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.664 273 G C 0.084 175.022 174.900 0.063 0.000 1.381 273 G CA -0.109 45.035 45.100 0.074 0.000 0.853 273 G HN 0.361 nan 8.290 nan 0.000 0.545 274 I N -2.492 118.109 120.570 0.051 0.000 3.974 274 I HA 0.477 4.645 4.170 -0.002 0.000 0.334 274 I C 0.792 176.933 176.117 0.041 0.000 1.437 274 I CA -0.573 60.753 61.300 0.043 0.000 1.113 274 I CB 0.094 38.112 38.000 0.031 0.000 1.063 274 I HN 0.306 nan 8.210 nan 0.000 0.400 275 R N 2.064 122.594 120.500 0.050 0.000 2.404 275 R HA 0.410 4.748 4.340 -0.002 0.000 0.291 275 R C 0.567 176.898 176.300 0.052 0.000 1.025 275 R CA -0.286 55.838 56.100 0.040 0.000 0.991 275 R CB 1.485 31.809 30.300 0.039 0.000 1.053 275 R HN 0.431 nan 8.270 nan 0.000 0.479 276 S N 2.577 118.285 115.700 0.012 0.000 2.600 276 S HA 0.017 4.485 4.470 -0.002 0.000 0.265 276 S C 1.283 175.889 174.600 0.010 0.000 1.325 276 S CA -0.831 57.365 58.200 -0.006 0.000 1.002 276 S CB 0.457 63.579 63.200 -0.131 0.000 0.921 276 S HN 0.913 nan 8.310 nan 0.000 0.554 277 W N 0.939 122.245 121.300 0.010 0.000 2.425 277 W HA -0.075 4.583 4.660 -0.003 0.000 0.277 277 W C 1.071 177.541 176.519 -0.082 0.000 1.231 277 W CA 0.871 58.232 57.345 0.026 0.000 1.248 277 W CB -1.168 28.378 29.460 0.144 0.000 1.117 277 W HN 0.642 nan 8.180 nan 0.000 0.568 278 Q N 1.314 120.481 119.800 -1.056 0.000 2.119 278 Q HA -0.111 4.228 4.340 -0.002 0.000 0.201 278 Q C 2.372 178.124 176.000 -0.413 0.000 0.972 278 Q CA 3.242 58.332 55.803 -1.188 0.000 0.847 278 Q CB -0.897 27.176 28.738 -1.108 0.000 0.903 278 Q HN 0.131 nan 8.270 nan 0.000 0.433 279 T N 0.331 114.746 114.554 -0.232 0.000 2.708 279 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 279 T C 1.680 176.373 174.700 -0.011 0.000 1.037 279 T CA 1.371 63.427 62.100 -0.073 0.000 1.146 279 T CB -0.132 68.711 68.868 -0.042 0.000 0.865 279 T HN 0.231 nan 8.240 nan 0.000 0.435 280 R N 0.955 121.465 120.500 0.016 0.000 2.081 280 R HA 0.032 4.371 4.340 -0.002 0.000 0.235 280 R C 2.822 179.174 176.300 0.086 0.000 1.131 280 R CA 1.306 57.447 56.100 0.068 0.000 0.960 280 R CB -0.498 29.870 30.300 0.112 0.000 0.856 280 R HN 0.349 nan 8.270 nan 0.000 0.436 281 A N 1.223 124.096 122.820 0.088 0.000 1.933 281 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 281 A C 2.136 179.824 177.584 0.173 0.000 1.175 281 A CA 1.135 53.253 52.037 0.136 0.000 0.628 281 A CB -0.541 18.508 19.000 0.081 0.000 0.814 281 A HN 0.203 nan 8.150 nan 0.000 0.444 282 L N -0.488 120.828 121.223 0.154 0.000 2.353 282 L HA -0.142 4.197 4.340 -0.002 0.000 0.220 282 L C 2.224 179.159 176.870 0.108 0.000 1.133 282 L CA 0.518 55.461 54.840 0.171 0.000 0.798 282 L CB -0.407 41.734 42.059 0.137 0.000 0.922 282 L HN 0.405 nan 8.230 nan 0.000 0.445 283 L N -0.649 120.627 121.223 0.089 0.000 2.201 283 L HA -0.201 4.137 4.340 -0.002 0.000 0.212 283 L C 2.352 179.266 176.870 0.074 0.000 1.105 283 L CA 1.054 55.937 54.840 0.071 0.000 0.775 283 L CB -0.325 41.771 42.059 0.061 0.000 0.913 283 L HN 0.252 nan 8.230 nan 0.000 0.440 284 I N -0.016 120.607 120.570 0.088 0.000 2.202 284 I HA -0.301 3.867 4.170 -0.002 0.000 0.242 284 I C 2.718 178.880 176.117 0.075 0.000 1.091 284 I CA 1.354 62.702 61.300 0.080 0.000 1.368 284 I CB -0.351 37.708 38.000 0.098 0.000 1.058 284 I HN 0.248 nan 8.210 nan 0.000 0.410 285 K N 1.696 122.148 120.400 0.086 0.000 2.057 285 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 285 K C 2.253 178.883 176.600 0.050 0.000 1.049 285 K CA 1.498 57.821 56.287 0.060 0.000 0.931 285 K CB -0.139 32.395 32.500 0.056 0.000 0.714 285 K HN 0.257 nan 8.250 nan 0.000 0.440 286 A N 1.829 124.685 122.820 0.059 0.000 1.873 286 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 286 A C 2.194 179.821 177.584 0.071 0.000 1.193 286 A CA 1.646 53.717 52.037 0.056 0.000 0.629 286 A CB -0.813 18.223 19.000 0.059 0.000 0.826 286 A HN 0.372 nan 8.150 nan 0.000 0.447 287 L N -0.699 120.575 121.223 0.086 0.000 2.131 287 L HA -0.163 4.175 4.340 -0.002 0.000 0.210 287 L C 2.465 179.409 176.870 0.123 0.000 1.092 287 L CA 0.970 55.891 54.840 0.135 0.000 0.759 287 L CB -0.442 41.684 42.059 0.111 0.000 0.903 287 L HN 0.422 nan 8.230 nan 0.000 0.435 288 I N -0.224 120.386 120.570 0.067 0.000 2.202 288 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 288 I C 1.978 178.093 176.117 -0.002 0.000 1.091 288 I CA 1.175 62.493 61.300 0.030 0.000 1.368 288 I CB -0.341 37.670 38.000 0.019 0.000 1.058 288 I HN 0.247 nan 8.210 nan 0.000 0.410 289 D N 0.505 120.909 120.400 0.006 0.000 2.218 289 D HA -0.173 4.466 4.640 -0.002 0.000 0.204 289 D C 2.069 178.348 176.300 -0.035 0.000 0.976 289 D CA 0.950 54.943 54.000 -0.013 0.000 0.853 289 D CB -0.248 40.553 40.800 0.001 0.000 0.939 289 D HN 0.370 nan 8.370 nan 0.000 0.481 290 Q N -0.533 119.257 119.800 -0.018 0.000 2.472 290 Q HA 0.114 4.452 4.340 -0.002 0.000 0.208 290 Q C 1.051 176.858 176.000 -0.321 0.000 0.958 290 Q CA 0.736 56.501 55.803 -0.064 0.000 0.932 290 Q CB 0.674 29.486 28.738 0.123 0.000 1.007 290 Q HN 0.364 nan 8.270 nan 0.000 0.508 291 G N 0.629 109.268 108.800 -0.269 0.000 2.130 291 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.216 291 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.216 291 G C -0.119 174.510 174.900 -0.453 0.000 0.999 291 G CA -0.122 44.763 45.100 -0.359 0.000 0.686 291 G HN 0.352 nan 8.290 nan 0.000 0.515 292 Y N 0.338 120.630 120.300 -0.013 0.000 2.751 292 Y HA 0.351 4.900 4.550 -0.002 0.000 0.289 292 Y C 2.442 178.329 175.900 -0.021 0.000 1.110 292 Y CA 0.098 58.188 58.100 -0.017 0.000 1.251 292 Y CB -0.433 38.017 38.460 -0.017 0.000 1.178 292 Y HN 0.481 nan 8.280 nan 0.000 0.540 293 M N -1.141 118.499 119.600 0.068 0.000 2.144 293 M HA -0.219 4.260 4.480 -0.002 0.000 0.260 293 M C 1.230 177.547 176.300 0.028 0.000 1.067 293 M CA 1.957 57.279 55.300 0.036 0.000 1.095 293 M CB -0.470 32.132 32.600 0.003 0.000 1.365 293 M HN 0.064 nan 8.290 nan 0.000 0.406 294 K N 0.119 120.540 120.400 0.035 0.000 2.504 294 K HA -0.051 4.268 4.320 -0.002 0.000 0.195 294 K C 1.392 178.005 176.600 0.021 0.000 1.036 294 K CA 0.711 57.011 56.287 0.021 0.000 0.984 294 K CB -0.020 32.493 32.500 0.023 0.000 0.788 294 K HN 0.385 nan 8.250 nan 0.000 0.488 295 Q N 0.227 120.054 119.800 0.045 0.000 2.282 295 Q HA 0.243 4.582 4.340 -0.002 0.000 0.206 295 Q C -0.350 175.626 176.000 -0.040 0.000 0.878 295 Q CA 0.121 55.928 55.803 0.007 0.000 0.944 295 Q CB 0.565 29.322 28.738 0.031 0.000 1.100 295 Q HN 0.189 nan 8.270 nan 0.000 0.509 296 I N 0.764 121.317 120.570 -0.029 0.000 2.437 296 I HA 0.340 4.508 4.170 -0.002 0.000 0.298 296 I C -0.653 175.416 176.117 -0.081 0.000 0.984 296 I CA -0.720 60.551 61.300 -0.048 0.000 1.214 296 I CB 1.378 39.372 38.000 -0.010 0.000 1.365 296 I HN -0.109 nan 8.210 nan 0.000 0.469 297 L N 6.648 127.812 121.223 -0.100 0.000 2.438 297 L HA 0.606 4.945 4.340 -0.002 0.000 0.270 297 L C -0.664 176.175 176.870 -0.052 0.000 0.972 297 L CA -0.920 53.857 54.840 -0.105 0.000 0.831 297 L CB 2.119 44.056 42.059 -0.204 0.000 1.273 297 L HN 0.391 nan 8.230 nan 0.000 0.405 298 V N -0.360 119.548 119.914 -0.011 0.000 2.715 298 V HA 0.932 5.051 4.120 -0.002 0.000 0.310 298 V C -0.361 175.777 176.094 0.072 0.000 1.054 298 V CA -0.128 62.191 62.300 0.031 0.000 0.928 298 V CB 1.925 33.779 31.823 0.053 0.000 1.007 298 V HN 0.793 nan 8.190 nan 0.000 0.437 299 S N 1.297 117.045 115.700 0.081 0.000 2.703 299 S HA 0.505 4.973 4.470 -0.002 0.000 0.273 299 S C 0.009 174.675 174.600 0.112 0.000 1.178 299 S CA -0.331 57.936 58.200 0.113 0.000 0.838 299 S CB 1.946 65.217 63.200 0.119 0.000 1.178 299 S HN 0.911 nan 8.310 nan 0.000 0.494 300 N N 0.806 119.590 118.700 0.140 0.000 2.348 300 N HA 0.089 4.828 4.740 -0.002 0.000 0.183 300 N C -0.639 175.009 175.510 0.231 0.000 1.094 300 N CA 0.378 53.535 53.050 0.178 0.000 0.885 300 N CB 0.089 38.685 38.487 0.181 0.000 1.065 300 N HN 0.734 nan 8.380 nan 0.000 0.472 301 D N -0.021 120.502 120.400 0.205 0.000 2.772 301 D HA -0.180 4.459 4.640 -0.002 0.000 0.233 301 D C -0.503 176.056 176.300 0.433 0.000 1.143 301 D CA 0.355 54.508 54.000 0.255 0.000 0.700 301 D CB -1.239 39.501 40.800 -0.100 0.000 1.076 301 D HN 0.373 nan 8.370 nan 0.000 0.430 302 W N -0.557 120.802 121.300 0.098 0.000 2.166 302 W HA 0.519 5.178 4.660 -0.002 0.000 0.364 302 W C 0.058 176.477 176.519 -0.166 0.000 1.344 302 W CA -0.567 56.763 57.345 -0.024 0.000 1.471 302 W CB 0.656 30.042 29.460 -0.124 0.000 1.220 302 W HN 0.053 nan 8.180 nan 0.000 0.666 303 L N -0.555 120.267 121.223 -0.668 0.000 2.838 303 L HA 0.420 4.758 4.340 -0.002 0.000 0.266 303 L C -0.725 175.685 176.870 -0.767 0.000 1.040 303 L CA -0.817 53.643 54.840 -0.633 0.000 0.906 303 L CB 0.397 42.163 42.059 -0.489 0.000 1.501 303 L HN 0.299 nan 8.230 nan 0.000 0.407 304 F N -0.440 119.492 119.950 -0.031 0.000 2.724 304 F HA 0.720 5.245 4.527 -0.003 0.000 0.306 304 F C 1.128 176.953 175.800 0.042 0.000 1.100 304 F CA -0.146 57.870 58.000 0.027 0.000 1.255 304 F CB 1.001 40.029 39.000 0.047 0.000 1.072 304 F HN 0.710 nan 8.300 nan 0.000 0.589 305 G N -0.371 108.511 108.800 0.137 0.000 2.682 305 G HA2 0.508 4.466 3.960 -0.002 0.000 0.300 305 G HA3 0.508 4.466 3.960 -0.002 0.000 0.300 305 G C -2.121 172.975 174.900 0.326 0.000 1.391 305 G CA -0.377 44.894 45.100 0.285 0.000 0.990 305 G HN -0.163 nan 8.290 nan 0.000 0.501 306 F N 2.638 122.773 119.950 0.307 0.000 3.034 306 F HA 0.425 4.950 4.527 -0.003 0.000 0.371 306 F C 0.772 176.686 175.800 0.191 0.000 1.233 306 F CA -1.640 56.441 58.000 0.135 0.000 1.134 306 F CB 1.748 40.738 39.000 -0.017 0.000 1.495 306 F HN 0.488 nan 8.300 nan 0.000 0.563 307 S N 0.760 116.679 115.700 0.365 0.000 2.505 307 S HA 0.015 4.483 4.470 -0.002 0.000 0.216 307 S C 1.159 175.547 174.600 -0.354 0.000 1.018 307 S CA 0.606 58.648 58.200 -0.262 0.000 0.911 307 S CB -0.199 62.457 63.200 -0.906 0.000 0.818 307 S HN 0.462 nan 8.310 nan 0.000 0.497 308 S N 0.385 116.074 115.700 -0.018 0.000 2.840 308 S HA 0.373 4.842 4.470 -0.002 0.000 0.235 308 S C -0.335 174.361 174.600 0.159 0.000 0.968 308 S CA -0.534 57.699 58.200 0.055 0.000 1.026 308 S CB -0.832 62.500 63.200 0.221 0.000 0.788 308 S HN 0.598 nan 8.310 nan 0.000 0.487 309 Y N 0.223 120.330 120.300 -0.321 0.000 2.840 309 Y HA 0.484 5.033 4.550 -0.003 0.000 0.324 309 Y C -0.438 175.263 175.900 -0.332 0.000 1.378 309 Y CA -1.810 56.051 58.100 -0.398 0.000 1.077 309 Y CB 0.922 38.853 38.460 -0.883 0.000 1.361 309 Y HN 0.150 nan 8.280 nan 0.000 0.459 310 V N 0.691 120.128 119.914 -0.795 0.000 2.901 310 V HA 0.228 4.346 4.120 -0.002 0.000 0.307 310 V C 0.114 176.047 176.094 -0.269 0.000 1.084 310 V CA -0.282 61.718 62.300 -0.499 0.000 1.184 310 V CB -0.308 31.179 31.823 -0.561 0.000 0.941 310 V HN 0.748 nan 8.190 nan 0.000 0.493 311 T N 4.475 118.939 114.554 -0.151 0.000 2.940 311 T HA 0.165 4.513 4.350 -0.002 0.000 0.309 311 T C 0.934 175.551 174.700 -0.139 0.000 1.056 311 T CA 1.080 63.124 62.100 -0.093 0.000 1.137 311 T CB -0.409 68.407 68.868 -0.086 0.000 0.976 311 T HN 1.098 nan 8.240 nan 0.000 0.547 312 N N -0.539 118.069 118.700 -0.153 0.000 2.850 312 N HA -0.183 4.555 4.740 -0.002 0.000 0.249 312 N C 0.721 176.180 175.510 -0.086 0.000 1.060 312 N CA 0.352 53.329 53.050 -0.122 0.000 0.825 312 N CB -1.026 37.395 38.487 -0.110 0.000 1.132 312 N HN 0.570 nan 8.380 nan 0.000 0.564 313 I N 0.333 120.842 120.570 -0.101 0.000 2.394 313 I HA -0.071 4.097 4.170 -0.002 0.000 0.251 313 I C 2.129 178.228 176.117 -0.031 0.000 1.136 313 I CA 1.334 62.590 61.300 -0.072 0.000 1.425 313 I CB -0.076 37.855 38.000 -0.116 0.000 1.079 313 I HN 0.314 nan 8.210 nan 0.000 0.425 314 M N 0.513 120.113 119.600 0.001 0.000 2.080 314 M HA -0.223 4.256 4.480 -0.002 0.000 0.260 314 M C 1.759 178.069 176.300 0.016 0.000 1.068 314 M CA 1.910 57.229 55.300 0.032 0.000 1.109 314 M CB -0.694 31.960 32.600 0.091 0.000 1.342 314 M HN 0.224 nan 8.290 nan 0.000 0.405 315 D N -0.685 119.720 120.400 0.007 0.000 2.123 315 D HA -0.144 4.494 4.640 -0.002 0.000 0.196 315 D C 2.125 178.439 176.300 0.023 0.000 0.992 315 D CA 1.623 55.633 54.000 0.017 0.000 0.833 315 D CB -0.418 40.376 40.800 -0.009 0.000 0.954 315 D HN 0.292 nan 8.370 nan 0.000 0.455 316 V N 1.081 120.996 119.914 0.002 0.000 2.295 316 V HA -0.251 3.867 4.120 -0.002 0.000 0.246 316 V C 2.567 178.674 176.094 0.022 0.000 1.049 316 V CA 1.393 63.695 62.300 0.005 0.000 1.024 316 V CB -0.407 31.409 31.823 -0.012 0.000 0.648 316 V HN 0.202 nan 8.190 nan 0.000 0.447 317 M N -0.340 119.257 119.600 -0.005 0.000 2.117 317 M HA -0.192 4.287 4.480 -0.002 0.000 0.262 317 M C 1.963 178.423 176.300 0.267 0.000 1.065 317 M CA 1.842 57.150 55.300 0.013 0.000 1.114 317 M CB -0.704 31.709 32.600 -0.311 0.000 1.361 317 M HN 0.291 nan 8.290 nan 0.000 0.408 318 D N 0.006 120.545 120.400 0.232 0.000 2.218 318 D HA -0.101 4.537 4.640 -0.002 0.000 0.204 318 D C 2.066 178.471 176.300 0.176 0.000 0.976 318 D CA 1.013 55.194 54.000 0.302 0.000 0.853 318 D CB -0.190 40.744 40.800 0.223 0.000 0.939 318 D HN 0.352 nan 8.370 nan 0.000 0.481 319 R N 0.069 120.638 120.500 0.115 0.000 2.062 319 R HA -0.007 4.332 4.340 -0.002 0.000 0.226 319 R C 2.373 178.708 176.300 0.059 0.000 1.125 319 R CA 0.454 56.596 56.100 0.070 0.000 0.966 319 R CB -0.301 30.028 30.300 0.048 0.000 0.861 319 R HN 0.057 nan 8.270 nan 0.000 0.433 320 V N 1.375 121.332 119.914 0.071 0.000 2.332 320 V HA -0.205 3.913 4.120 -0.002 0.000 0.248 320 V C 0.627 176.707 176.094 -0.022 0.000 1.055 320 V CA 1.488 63.812 62.300 0.041 0.000 1.038 320 V CB -0.523 31.332 31.823 0.052 0.000 0.651 320 V HN 0.362 nan 8.190 nan 0.000 0.450 321 N N -0.292 118.400 118.700 -0.013 0.000 2.707 321 N HA 0.226 4.965 4.740 -0.002 0.000 0.249 321 N C -1.736 173.668 175.510 -0.176 0.000 1.299 321 N CA -1.572 51.328 53.050 -0.250 0.000 0.769 321 N CB 1.484 39.531 38.487 -0.733 0.000 1.236 321 N HN 0.011 nan 8.380 nan 0.000 0.524 322 P HA -0.036 nan 4.420 nan 0.000 0.225 322 P C 0.068 177.338 177.300 -0.050 0.000 1.148 322 P CA 0.853 63.949 63.100 -0.007 0.000 0.779 322 P CB 0.550 32.256 31.700 0.010 0.000 0.780 323 D N -0.358 119.968 120.400 -0.123 0.000 2.269 323 D HA 0.019 4.658 4.640 -0.002 0.000 0.208 323 D C 1.742 177.916 176.300 -0.210 0.000 0.963 323 D CA 1.241 55.172 54.000 -0.115 0.000 0.864 323 D CB -0.339 40.424 40.800 -0.061 0.000 0.936 323 D HN 0.150 nan 8.370 nan 0.000 0.505 324 G N 1.410 109.906 108.800 -0.508 0.000 2.622 324 G HA2 -0.413 3.545 3.960 -0.002 0.000 0.307 324 G HA3 -0.413 3.545 3.960 -0.002 0.000 0.307 324 G C 1.062 175.561 174.900 -0.667 0.000 1.226 324 G CA 0.590 45.130 45.100 -0.934 0.000 0.997 324 G HN 0.282 nan 8.290 nan 0.000 0.551 325 M N 1.431 120.890 119.600 -0.234 0.000 2.549 325 M HA 0.142 4.620 4.480 -0.002 0.000 0.260 325 M C 2.642 178.912 176.300 -0.050 0.000 1.076 325 M CA 1.442 56.709 55.300 -0.055 0.000 1.090 325 M CB -0.114 32.542 32.600 0.093 0.000 1.418 325 M HN 0.668 nan 8.290 nan 0.000 0.486 326 A N -0.606 122.170 122.820 -0.075 0.000 2.238 326 A HA -0.037 4.281 4.320 -0.002 0.000 0.208 326 A C 1.717 179.247 177.584 -0.090 0.000 1.177 326 A CA 0.121 52.104 52.037 -0.090 0.000 0.804 326 A CB -0.768 18.182 19.000 -0.083 0.000 0.823 326 A HN 0.490 nan 8.150 nan 0.000 0.482 327 F N 1.045 120.844 119.950 -0.253 0.000 2.091 327 F HA -0.245 4.280 4.527 -0.002 0.000 0.299 327 F C 1.898 177.582 175.800 -0.194 0.000 1.103 327 F CA 1.692 59.519 58.000 -0.289 0.000 1.228 327 F CB -0.057 38.712 39.000 -0.386 0.000 0.984 327 F HN 0.197 nan 8.300 nan 0.000 0.477 328 I N 1.750 122.289 120.570 -0.051 0.000 2.099 328 I HA -0.225 3.943 4.170 -0.002 0.000 0.239 328 I C -0.235 175.859 176.117 -0.039 0.000 1.066 328 I CA 1.976 63.257 61.300 -0.032 0.000 1.324 328 I CB -2.955 35.135 38.000 0.151 0.000 1.037 328 I HN 0.141 nan 8.210 nan 0.000 0.401 329 P HA -0.107 nan 4.420 nan 0.000 0.217 329 P C 2.195 179.461 177.300 -0.056 0.000 1.151 329 P CA 1.447 64.568 63.100 0.035 0.000 0.828 329 P CB 0.034 31.672 31.700 -0.103 0.000 0.788 330 L N -1.202 119.933 121.223 -0.147 0.000 2.131 330 L HA 0.024 4.363 4.340 -0.002 0.000 0.206 330 L C 2.850 179.582 176.870 -0.231 0.000 1.087 330 L CA 1.250 55.993 54.840 -0.162 0.000 0.767 330 L CB -0.400 41.563 42.059 -0.160 0.000 0.917 330 L HN -0.106 nan 8.230 nan 0.000 0.441 331 R N -1.531 118.698 120.500 -0.452 0.000 2.167 331 R HA 0.088 4.426 4.340 -0.002 0.000 0.195 331 R C 2.145 178.230 176.300 -0.358 0.000 1.027 331 R CA 0.264 56.027 56.100 -0.562 0.000 1.114 331 R CB -0.085 29.486 30.300 -1.214 0.000 1.075 331 R HN -0.021 nan 8.270 nan 0.000 0.538 332 V N 2.146 121.782 119.914 -0.462 0.000 2.295 332 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 332 V C 2.318 178.494 176.094 0.138 0.000 1.049 332 V CA 1.506 63.779 62.300 -0.045 0.000 1.024 332 V CB -0.371 31.424 31.823 -0.047 0.000 0.648 332 V HN 0.225 nan 8.190 nan 0.000 0.447 333 I N 0.131 120.738 120.570 0.061 0.000 2.179 333 I HA -0.122 4.046 4.170 -0.002 0.000 0.242 333 I C 0.123 176.298 176.117 0.095 0.000 1.088 333 I CA 1.859 63.211 61.300 0.088 0.000 1.357 333 I CB -2.647 35.405 38.000 0.087 0.000 1.051 333 I HN 0.342 nan 8.210 nan 0.000 0.409 334 P HA -0.163 nan 4.420 nan 0.000 0.219 334 P C 2.006 179.385 177.300 0.131 0.000 1.150 334 P CA 1.127 64.276 63.100 0.082 0.000 0.814 334 P CB -0.163 31.573 31.700 0.061 0.000 0.787 335 F N 0.325 120.319 119.950 0.074 0.000 2.102 335 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 335 F C 1.896 177.737 175.800 0.069 0.000 1.105 335 F CA 1.526 59.599 58.000 0.121 0.000 1.239 335 F CB -0.836 38.333 39.000 0.281 0.000 0.991 335 F HN -0.272 nan 8.300 nan 0.000 0.474 336 L N 0.130 121.460 121.223 0.178 0.000 2.083 336 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 336 L C 2.700 179.530 176.870 -0.066 0.000 1.083 336 L CA 1.561 56.418 54.840 0.029 0.000 0.752 336 L CB -0.727 41.411 42.059 0.133 0.000 0.899 336 L HN 0.151 nan 8.230 nan 0.000 0.433 337 R N 0.610 121.097 120.500 -0.022 0.000 2.105 337 R HA -0.187 4.152 4.340 -0.002 0.000 0.239 337 R C 1.918 178.173 176.300 -0.074 0.000 1.135 337 R CA 1.578 57.658 56.100 -0.033 0.000 0.967 337 R CB -0.044 30.254 30.300 -0.004 0.000 0.861 337 R HN 0.412 nan 8.270 nan 0.000 0.442 338 E N -0.352 119.779 120.200 -0.115 0.000 2.427 338 E HA -0.062 4.287 4.350 -0.002 0.000 0.196 338 E C 0.933 177.413 176.600 -0.201 0.000 1.028 338 E CA 0.332 56.649 56.400 -0.138 0.000 0.864 338 E CB 0.369 29.993 29.700 -0.126 0.000 0.813 338 E HN 0.119 nan 8.360 nan 0.000 0.514 339 K N -0.301 119.938 120.400 -0.268 0.000 2.387 339 K HA 0.095 4.414 4.320 -0.002 0.000 0.198 339 K C 0.910 177.426 176.600 -0.140 0.000 1.022 339 K CA 0.457 56.589 56.287 -0.258 0.000 1.128 339 K CB 1.137 33.414 32.500 -0.371 0.000 0.853 339 K HN 0.249 nan 8.250 nan 0.000 0.523 340 G N 0.665 109.402 108.800 -0.106 0.000 2.176 340 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.232 340 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.232 340 G C 0.100 174.970 174.900 -0.050 0.000 0.986 340 G CA -0.038 45.022 45.100 -0.067 0.000 0.643 340 G HN 0.099 nan 8.290 nan 0.000 0.522 341 V N 2.302 122.187 119.914 -0.049 0.000 2.508 341 V HA 0.367 4.486 4.120 -0.002 0.000 0.281 341 V C -1.314 174.765 176.094 -0.024 0.000 1.041 341 V CA -1.125 61.158 62.300 -0.028 0.000 1.016 341 V CB 1.120 32.935 31.823 -0.013 0.000 0.984 341 V HN 0.137 nan 8.190 nan 0.000 0.478 342 P HA 0.061 nan 4.420 nan 0.000 0.265 342 P C 0.541 177.830 177.300 -0.018 0.000 1.193 342 P CA 0.001 63.089 63.100 -0.020 0.000 0.765 342 P CB 0.613 32.301 31.700 -0.020 0.000 0.823 343 Q N 2.606 122.397 119.800 -0.015 0.000 2.096 343 Q HA -0.255 4.084 4.340 -0.002 0.000 0.204 343 Q C 1.372 177.360 176.000 -0.020 0.000 0.982 343 Q CA 2.066 57.861 55.803 -0.013 0.000 0.850 343 Q CB -0.436 28.298 28.738 -0.007 0.000 0.901 343 Q HN 0.411 nan 8.270 nan 0.000 0.422 344 E N -1.083 119.105 120.200 -0.020 0.000 2.110 344 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 344 E C 1.963 178.544 176.600 -0.031 0.000 0.988 344 E CA 1.731 58.116 56.400 -0.024 0.000 0.804 344 E CB -0.340 29.348 29.700 -0.020 0.000 0.745 344 E HN 0.337 nan 8.360 nan 0.000 0.458 345 T N 0.760 115.298 114.554 -0.028 0.000 2.833 345 T HA -0.077 4.271 4.350 -0.002 0.000 0.269 345 T C 1.718 176.395 174.700 -0.039 0.000 1.054 345 T CA 0.775 62.858 62.100 -0.029 0.000 1.135 345 T CB -0.138 68.717 68.868 -0.022 0.000 0.869 345 T HN 0.086 nan 8.240 nan 0.000 0.466 346 L N 0.446 121.644 121.223 -0.041 0.000 2.156 346 L HA 0.050 4.389 4.340 -0.002 0.000 0.208 346 L C 2.966 179.769 176.870 -0.111 0.000 1.095 346 L CA 0.865 55.670 54.840 -0.059 0.000 0.770 346 L CB -0.561 41.477 42.059 -0.035 0.000 0.914 346 L HN 0.224 nan 8.230 nan 0.000 0.439 347 A N 0.375 123.139 122.820 -0.093 0.000 1.929 347 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 347 A C 2.402 179.917 177.584 -0.115 0.000 1.176 347 A CA 1.436 53.403 52.037 -0.117 0.000 0.628 347 A CB -1.082 17.878 19.000 -0.066 0.000 0.816 347 A HN 0.400 nan 8.150 nan 0.000 0.444 348 G N 0.035 108.789 108.800 -0.078 0.000 2.422 348 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 348 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 348 G C 1.509 176.364 174.900 -0.075 0.000 1.146 348 G CA 1.139 46.202 45.100 -0.062 0.000 0.769 348 G HN 0.469 nan 8.290 nan 0.000 0.547 349 I N 1.308 121.825 120.570 -0.089 0.000 2.286 349 I HA -0.117 4.051 4.170 -0.002 0.000 0.245 349 I C 2.993 179.025 176.117 -0.141 0.000 1.104 349 I CA 1.708 62.953 61.300 -0.091 0.000 1.397 349 I CB -0.183 37.774 38.000 -0.071 0.000 1.072 349 I HN 0.322 nan 8.210 nan 0.000 0.417 350 T N -3.063 111.341 114.554 -0.250 0.000 3.065 350 T HA 0.137 4.485 4.350 -0.002 0.000 0.252 350 T C 1.375 175.873 174.700 -0.337 0.000 1.099 350 T CA 0.302 62.150 62.100 -0.421 0.000 1.063 350 T CB 0.241 68.509 68.868 -0.999 0.000 0.948 350 T HN 0.103 nan 8.240 nan 0.000 0.506 351 V N 0.608 120.396 119.914 -0.210 0.000 2.948 351 V HA 0.065 4.183 4.120 -0.002 0.000 0.234 351 V C 2.757 178.825 176.094 -0.043 0.000 1.205 351 V CA 1.055 63.294 62.300 -0.101 0.000 1.234 351 V CB -0.238 31.535 31.823 -0.084 0.000 1.020 351 V HN 0.356 nan 8.190 nan 0.000 0.491 352 T N 1.117 115.643 114.554 -0.047 0.000 2.701 352 T HA -0.127 4.222 4.350 -0.002 0.000 0.263 352 T C 1.812 176.509 174.700 -0.004 0.000 1.040 352 T CA 1.838 63.926 62.100 -0.021 0.000 1.147 352 T CB -0.316 68.538 68.868 -0.023 0.000 0.865 352 T HN 0.339 nan 8.240 nan 0.000 0.426 353 N N 1.567 120.258 118.700 -0.015 0.000 2.043 353 N HA -0.056 4.683 4.740 -0.002 0.000 0.193 353 N C -0.938 174.601 175.510 0.047 0.000 1.037 353 N CA 1.321 54.372 53.050 0.002 0.000 0.851 353 N CB -1.615 36.851 38.487 -0.035 0.000 1.027 353 N HN 0.316 nan 8.380 nan 0.000 0.422 354 P HA -0.073 nan 4.420 nan 0.000 0.215 354 P C 1.106 178.482 177.300 0.126 0.000 1.153 354 P CA 1.758 64.922 63.100 0.106 0.000 0.853 354 P CB -0.080 31.662 31.700 0.070 0.000 0.788 355 A N -0.318 122.541 122.820 0.066 0.000 1.902 355 A HA -0.225 4.093 4.320 -0.002 0.000 0.217 355 A C 2.405 180.015 177.584 0.042 0.000 1.181 355 A CA 1.586 53.647 52.037 0.040 0.000 0.623 355 A CB -1.173 17.838 19.000 0.018 0.000 0.818 355 A HN 0.011 nan 8.150 nan 0.000 0.443 356 R N -1.945 118.590 120.500 0.058 0.000 2.081 356 R HA -0.139 4.200 4.340 -0.002 0.000 0.235 356 R C 1.966 178.322 176.300 0.094 0.000 1.131 356 R CA 1.715 57.849 56.100 0.056 0.000 0.960 356 R CB -0.388 29.945 30.300 0.054 0.000 0.856 356 R HN 0.518 nan 8.270 nan 0.000 0.436 357 F N 1.164 121.094 119.950 -0.034 0.000 2.084 357 F HA -0.114 4.412 4.527 -0.003 0.000 0.296 357 F C 1.837 177.611 175.800 -0.043 0.000 1.111 357 F CA 1.431 59.408 58.000 -0.038 0.000 1.224 357 F CB -0.358 38.624 39.000 -0.031 0.000 0.991 357 F HN -0.051 nan 8.300 nan 0.000 0.471 358 L N -0.565 120.619 121.223 -0.065 0.000 2.141 358 L HA -0.095 4.244 4.340 -0.002 0.000 0.209 358 L C 1.387 178.159 176.870 -0.163 0.000 1.094 358 L CA 0.663 55.394 54.840 -0.181 0.000 0.763 358 L CB -0.879 41.151 42.059 -0.048 0.000 0.908 358 L HN 0.034 nan 8.230 nan 0.000 0.437 359 S N 0.854 116.493 115.700 -0.101 0.000 2.555 359 S HA 0.075 4.543 4.470 -0.002 0.000 0.293 359 S C -2.127 172.403 174.600 -0.116 0.000 1.248 359 S CA -1.276 56.871 58.200 -0.088 0.000 1.096 359 S CB 0.184 63.351 63.200 -0.055 0.000 0.881 359 S HN -0.083 nan 8.310 nan 0.000 0.498 360 P HA 0.103 nan 4.420 nan 0.000 0.262 360 P C -0.981 176.264 177.300 -0.092 0.000 1.182 360 P CA 0.296 63.329 63.100 -0.112 0.000 0.761 360 P CB 0.527 32.173 31.700 -0.090 0.000 0.795 361 T N 4.283 118.778 114.554 -0.099 0.000 2.949 361 T HA 0.426 4.774 4.350 -0.002 0.000 0.300 361 T C -0.217 174.441 174.700 -0.070 0.000 0.988 361 T CA -0.562 61.492 62.100 -0.076 0.000 0.993 361 T CB 0.457 69.280 68.868 -0.076 0.000 0.984 361 T HN 0.103 nan 8.240 nan 0.000 0.442 362 L N 2.445 123.637 121.223 -0.053 0.000 2.357 362 L HA 0.574 4.913 4.340 -0.002 0.000 0.273 362 L C 0.864 177.711 176.870 -0.038 0.000 1.080 362 L CA -1.115 53.699 54.840 -0.044 0.000 0.803 362 L CB 1.031 43.070 42.059 -0.034 0.000 1.174 362 L HN 0.491 nan 8.230 nan 0.000 0.443 363 R N 2.297 122.776 120.500 -0.034 0.000 2.537 363 R HA 0.349 4.687 4.340 -0.002 0.000 0.280 363 R C 0.007 176.294 176.300 -0.022 0.000 1.058 363 R CA -0.289 55.793 56.100 -0.029 0.000 1.057 363 R CB 0.798 31.083 30.300 -0.025 0.000 0.973 363 R HN 0.756 nan 8.270 nan 0.000 0.438 364 A N 3.970 126.778 122.820 -0.020 0.000 2.616 364 A HA -0.012 4.306 4.320 -0.002 0.000 0.234 364 A C 0.128 177.704 177.584 -0.012 0.000 1.024 364 A CA 0.494 52.521 52.037 -0.016 0.000 0.758 364 A CB 0.010 19.001 19.000 -0.014 0.000 0.939 364 A HN 0.890 nan 8.150 nan 0.000 0.510 365 S N 0.000 115.693 115.700 -0.011 0.000 2.498 365 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 365 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 365 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 365 S HN 0.000 nan 8.310 nan 0.000 0.517