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 3bdi_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXALQEEFID VNGTRVFQRK XVTDSNRRSI ALFHGYSFTS XDWDKADLFN DATA SEQUENCE NYSKIGYNVY APDYPGFGRS ASSEKYGIDR GDLKHAAEFI RDYLKANGVA DATA SEQUENCE RSVIXGASXG GGXVIXTTLQ YPDIVDGIIA VAPAWVESLK GDXKKIRQKT DATA SEQUENCE LLVWGSKDHV VPIALSKEYA SIISGSRLEI VEGSGHPVYI EKPEEFVRIT DATA SEQUENCE VDFLRNL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.893 174.900 -0.012 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 3 L N 1.954 123.105 121.223 -0.120 0.000 2.283 3 L HA 0.488 4.829 4.340 0.002 0.000 0.287 3 L C 0.164 176.920 176.870 -0.190 0.000 1.073 3 L CA 0.508 55.216 54.840 -0.220 0.000 0.822 3 L CB 0.627 42.508 42.059 -0.296 0.000 1.186 3 L HN 0.687 nan 8.230 nan 0.000 0.436 4 Q N 4.453 124.136 119.800 -0.194 0.000 2.256 4 Q HA 0.406 4.746 4.340 0.002 0.000 0.254 4 Q C -0.938 174.946 176.000 -0.194 0.000 0.916 4 Q CA -0.294 55.422 55.803 -0.145 0.000 0.932 4 Q CB 1.540 30.212 28.738 -0.110 0.000 1.207 4 Q HN 0.587 nan 8.270 nan 0.000 0.426 5 E N 2.759 122.875 120.200 -0.140 0.000 2.199 5 E HA 0.289 4.640 4.350 0.002 0.000 0.265 5 E C -0.996 175.533 176.600 -0.118 0.000 0.882 5 E CA -0.441 55.850 56.400 -0.182 0.000 0.759 5 E CB 1.717 31.427 29.700 0.017 0.000 1.148 5 E HN 0.568 nan 8.360 nan 0.000 0.412 6 E N 1.947 121.970 120.200 -0.296 0.000 2.429 6 E HA 0.412 4.763 4.350 0.002 0.000 0.280 6 E C -1.376 175.046 176.600 -0.297 0.000 1.068 6 E CA -0.853 55.474 56.400 -0.122 0.000 0.837 6 E CB 0.888 30.569 29.700 -0.031 0.000 1.357 6 E HN 0.179 nan 8.360 nan 0.000 0.455 7 F N 0.709 120.735 119.950 0.127 0.000 2.450 7 F HA 0.604 5.131 4.527 0.000 0.000 0.332 7 F C 0.055 175.919 175.800 0.107 0.000 1.093 7 F CA -0.832 57.260 58.000 0.153 0.000 1.003 7 F CB 1.733 40.839 39.000 0.178 0.000 1.151 7 F HN 0.471 nan 8.300 nan 0.000 0.474 8 I N -1.100 119.637 120.570 0.278 0.000 2.656 8 I HA 0.514 4.685 4.170 0.002 0.000 0.292 8 I C -1.373 174.866 176.117 0.203 0.000 1.144 8 I CA -0.901 60.512 61.300 0.189 0.000 1.038 8 I CB 2.003 40.076 38.000 0.122 0.000 1.244 8 I HN 0.403 nan 8.210 nan 0.000 0.420 9 D N 4.820 125.312 120.400 0.153 0.000 2.343 9 D HA 0.404 5.045 4.640 0.002 0.000 0.255 9 D C -0.769 175.617 176.300 0.143 0.000 1.187 9 D CA 0.004 54.093 54.000 0.149 0.000 0.875 9 D CB 1.332 42.198 40.800 0.109 0.000 1.136 9 D HN 0.461 nan 8.370 nan 0.000 0.469 10 V N 5.751 125.783 119.914 0.196 0.000 2.275 10 V HA 0.227 4.347 4.120 0.002 0.000 0.272 10 V C 0.055 176.322 176.094 0.288 0.000 1.028 10 V CA -0.968 61.453 62.300 0.202 0.000 0.810 10 V CB 0.488 32.430 31.823 0.199 0.000 1.043 10 V HN 0.744 nan 8.190 nan 0.000 0.453 11 N N 4.260 123.076 118.700 0.192 0.000 2.716 11 N HA -0.238 4.503 4.740 0.002 0.000 0.250 11 N C 1.229 176.819 175.510 0.133 0.000 1.033 11 N CA 1.440 54.584 53.050 0.156 0.000 0.727 11 N CB -0.856 37.733 38.487 0.172 0.000 0.950 11 N HN 1.371 nan 8.380 nan 0.000 0.541 12 G N -2.620 106.256 108.800 0.127 0.000 2.195 12 G HA2 -0.265 3.696 3.960 0.002 0.000 0.224 12 G HA3 -0.265 3.696 3.960 0.002 0.000 0.224 12 G C 0.107 175.080 174.900 0.122 0.000 0.990 12 G CA 0.392 45.549 45.100 0.096 0.000 0.639 12 G HN 0.469 nan 8.290 nan 0.000 0.514 13 T N 1.035 115.705 114.554 0.194 0.000 2.771 13 T HA 0.532 4.883 4.350 0.002 0.000 0.281 13 T C 0.285 175.117 174.700 0.219 0.000 0.982 13 T CA -0.494 61.734 62.100 0.212 0.000 0.978 13 T CB 1.694 70.750 68.868 0.314 0.000 0.930 13 T HN 0.405 nan 8.240 nan 0.000 0.447 14 R N 3.516 124.129 120.500 0.189 0.000 2.272 14 R HA 0.378 4.719 4.340 0.002 0.000 0.334 14 R C -1.010 175.486 176.300 0.328 0.000 1.117 14 R CA -0.185 56.053 56.100 0.231 0.000 0.966 14 R CB -0.097 30.293 30.300 0.150 0.000 1.049 14 R HN 0.384 nan 8.270 nan 0.000 0.477 15 V N 6.527 126.661 119.914 0.367 0.000 2.394 15 V HA 0.223 4.344 4.120 0.002 0.000 0.282 15 V C -0.164 176.154 176.094 0.373 0.000 1.031 15 V CA -0.735 61.781 62.300 0.360 0.000 0.881 15 V CB 1.070 33.107 31.823 0.356 0.000 0.982 15 V HN 0.552 nan 8.190 nan 0.000 0.451 16 F N 5.801 125.832 119.950 0.136 0.000 2.443 16 F HA 0.535 5.063 4.527 0.001 0.000 0.353 16 F C 0.274 176.034 175.800 -0.065 0.000 1.101 16 F CA -0.071 57.766 58.000 -0.272 0.000 1.226 16 F CB 0.738 39.555 39.000 -0.304 0.000 1.140 16 F HN 0.662 nan 8.300 nan 0.000 0.557 17 Q N 5.656 124.907 119.800 -0.915 0.000 2.456 17 Q HA 0.634 4.975 4.340 0.002 0.000 0.284 17 Q C -1.762 173.741 176.000 -0.827 0.000 1.061 17 Q CA -1.274 54.165 55.803 -0.605 0.000 0.799 17 Q CB 2.249 30.980 28.738 -0.012 0.000 1.445 17 Q HN 0.735 nan 8.270 nan 0.000 0.411 18 R N 1.048 121.305 120.500 -0.405 0.000 2.562 18 R HA 0.598 4.939 4.340 0.002 0.000 0.298 18 R C -0.818 175.403 176.300 -0.131 0.000 0.961 18 R CA -0.806 55.092 56.100 -0.336 0.000 0.881 18 R CB 2.048 32.156 30.300 -0.320 0.000 1.159 18 R HN 0.830 nan 8.270 nan 0.000 0.450 22 T N -1.969 112.564 114.554 -0.035 0.000 2.907 22 T HA 0.753 5.104 4.350 0.002 0.000 0.292 22 T C 0.559 175.253 174.700 -0.010 0.000 1.043 22 T CA 0.406 62.494 62.100 -0.020 0.000 1.003 22 T CB 1.671 70.529 68.868 -0.017 0.000 1.084 22 T HN 1.738 nan 8.240 nan 0.000 0.483 23 D N 0.832 121.228 120.400 -0.008 0.000 2.312 23 D HA 0.006 4.647 4.640 0.002 0.000 0.211 23 D C 1.982 178.275 176.300 -0.010 0.000 0.964 23 D CA 1.327 55.325 54.000 -0.004 0.000 0.877 23 D CB -0.519 40.278 40.800 -0.005 0.000 0.924 23 D HN 0.633 nan 8.370 nan 0.000 0.515 24 S N 0.389 116.080 115.700 -0.015 0.000 2.436 24 S HA 0.005 4.476 4.470 0.002 0.000 0.228 24 S C 0.894 175.476 174.600 -0.031 0.000 1.014 24 S CA -0.071 58.117 58.200 -0.021 0.000 0.950 24 S CB -0.149 63.038 63.200 -0.021 0.000 0.784 24 S HN 0.490 nan 8.310 nan 0.000 0.504 25 N N 1.758 120.439 118.700 -0.031 0.000 2.454 25 N HA 0.168 4.909 4.740 0.002 0.000 0.254 25 N C 0.531 176.005 175.510 -0.060 0.000 1.228 25 N CA -0.006 53.013 53.050 -0.051 0.000 0.900 25 N CB 0.442 38.903 38.487 -0.043 0.000 1.089 25 N HN 0.002 nan 8.380 nan 0.000 0.449 26 R N 1.123 121.564 120.500 -0.098 0.000 2.577 26 R HA 0.309 4.650 4.340 0.002 0.000 0.344 26 R C -0.057 176.155 176.300 -0.146 0.000 1.037 26 R CA -0.216 55.825 56.100 -0.097 0.000 1.102 26 R CB -0.315 29.932 30.300 -0.089 0.000 1.313 26 R HN 0.514 nan 8.270 nan 0.000 0.561 27 R N -0.498 119.877 120.500 -0.208 0.000 2.628 27 R HA 0.631 4.972 4.340 0.002 0.000 0.288 27 R C -0.917 175.304 176.300 -0.131 0.000 0.980 27 R CA -0.474 55.419 56.100 -0.345 0.000 0.891 27 R CB 2.377 32.133 30.300 -0.906 0.000 1.188 27 R HN 0.036 nan 8.270 nan 0.000 0.450 28 S N 2.203 117.935 115.700 0.053 0.000 2.542 28 S HA 0.610 5.081 4.470 0.002 0.000 0.293 28 S C -0.956 173.863 174.600 0.365 0.000 1.089 28 S CA -0.753 57.599 58.200 0.255 0.000 0.961 28 S CB 1.872 65.203 63.200 0.219 0.000 1.062 28 S HN 0.550 nan 8.310 nan 0.000 0.483 29 I N 1.665 122.427 120.570 0.319 0.000 2.619 29 I HA 0.744 4.915 4.170 0.002 0.000 0.292 29 I C -1.255 174.947 176.117 0.142 0.000 1.100 29 I CA -0.681 60.700 61.300 0.135 0.000 1.043 29 I CB 1.506 39.413 38.000 -0.156 0.000 1.239 29 I HN 0.773 nan 8.210 nan 0.000 0.420 30 A N 8.030 130.900 122.820 0.083 0.000 2.355 30 A HA 0.824 5.145 4.320 0.002 0.000 0.317 30 A C -1.507 175.873 177.584 -0.341 0.000 1.094 30 A CA -0.583 51.441 52.037 -0.021 0.000 0.764 30 A CB 1.274 20.378 19.000 0.174 0.000 1.230 30 A HN 0.654 nan 8.150 nan 0.000 0.448 31 L N 1.689 122.511 121.223 -0.668 0.000 2.333 31 L HA 0.639 4.980 4.340 0.002 0.000 0.280 31 L C -1.485 174.926 176.870 -0.766 0.000 1.004 31 L CA -0.285 54.112 54.840 -0.739 0.000 0.820 31 L CB 1.367 42.751 42.059 -1.124 0.000 1.247 31 L HN 0.639 nan 8.230 nan 0.000 0.416 32 F N 0.846 120.839 119.950 0.073 0.000 2.499 32 F HA 0.362 4.889 4.527 0.001 0.000 0.333 32 F C 0.490 176.389 175.800 0.165 0.000 1.138 32 F CA -0.941 57.116 58.000 0.095 0.000 0.945 32 F CB 1.059 40.046 39.000 -0.021 0.000 1.181 32 F HN 0.530 nan 8.300 nan 0.000 0.435 33 H N 0.482 119.754 119.070 0.337 0.000 2.597 33 H HA 0.690 5.247 4.556 0.001 0.000 0.370 33 H C 0.455 175.761 175.328 -0.037 0.000 1.281 33 H CA -0.752 55.339 56.048 0.071 0.000 1.422 33 H CB 0.310 29.987 29.762 -0.141 0.000 1.524 33 H HN 0.699 nan 8.280 nan 0.000 0.607 34 G N -1.013 107.890 108.800 0.173 0.000 2.580 34 G HA2 0.047 4.008 3.960 0.002 0.000 0.278 34 G HA3 0.047 4.008 3.960 0.002 0.000 0.278 34 G C 0.027 175.016 174.900 0.148 0.000 1.212 34 G CA -0.556 44.619 45.100 0.125 0.000 0.939 34 G HN 0.844 nan 8.290 nan 0.000 0.513 35 Y N 0.100 120.365 120.300 -0.059 0.000 2.193 35 Y HA -0.195 4.356 4.550 0.002 0.000 0.285 35 Y C 2.710 178.643 175.900 0.055 0.000 1.166 35 Y CA 2.490 60.607 58.100 0.027 0.000 1.181 35 Y CB 0.255 38.774 38.460 0.098 0.000 0.976 35 Y HN 0.316 nan 8.280 nan 0.000 0.520 36 S N -0.622 115.019 115.700 -0.097 0.000 2.556 36 S HA 0.205 4.675 4.470 0.002 0.000 0.216 36 S C -0.575 173.472 174.600 -0.922 0.000 0.970 36 S CA -0.166 57.719 58.200 -0.526 0.000 0.912 36 S CB -0.063 62.682 63.200 -0.758 0.000 0.790 36 S HN 0.173 nan 8.310 nan 0.000 0.504 37 F N 0.746 120.650 119.950 -0.078 0.000 2.691 37 F HA 0.628 5.156 4.527 0.001 0.000 0.334 37 F C 0.617 176.124 175.800 -0.488 0.000 1.107 37 F CA -1.037 56.831 58.000 -0.220 0.000 0.991 37 F CB 0.933 39.803 39.000 -0.217 0.000 1.400 37 F HN -0.127 nan 8.300 nan 0.000 0.503 38 T N -2.875 111.482 114.554 -0.329 0.000 2.669 38 T HA 0.592 4.943 4.350 0.002 0.000 0.283 38 T C -0.119 174.336 174.700 -0.408 0.000 1.019 38 T CA -0.408 61.342 62.100 -0.584 0.000 1.039 38 T CB 0.873 69.572 68.868 -0.282 0.000 1.374 38 T HN 0.791 nan 8.240 nan 0.000 0.523 42 W N 2.106 123.409 121.300 0.005 0.000 2.611 42 W HA -0.025 4.635 4.660 0.001 0.000 0.251 42 W C 1.609 178.135 176.519 0.012 0.000 1.265 42 W CA -0.063 57.239 57.345 -0.072 0.000 1.295 42 W CB 0.060 29.411 29.460 -0.182 0.000 1.129 42 W HN -0.126 nan 8.180 nan 0.000 0.630 43 D N 0.763 121.314 120.400 0.253 0.000 2.182 43 D HA -0.196 4.445 4.640 0.002 0.000 0.201 43 D C 1.934 178.293 176.300 0.098 0.000 0.986 43 D CA 1.310 55.418 54.000 0.180 0.000 0.847 43 D CB -0.243 40.626 40.800 0.114 0.000 0.942 43 D HN 0.052 nan 8.370 nan 0.000 0.467 44 K N 0.871 121.306 120.400 0.059 0.000 2.097 44 K HA -0.011 4.310 4.320 0.002 0.000 0.206 44 K C 1.389 178.003 176.600 0.023 0.000 1.049 44 K CA 1.347 57.643 56.287 0.015 0.000 0.933 44 K CB -0.187 32.289 32.500 -0.040 0.000 0.717 44 K HN 0.022 nan 8.250 nan 0.000 0.442 45 A N 0.029 122.876 122.820 0.046 0.000 2.379 45 A HA 0.178 4.499 4.320 0.002 0.000 0.236 45 A C -0.059 177.526 177.584 0.001 0.000 1.272 45 A CA 0.547 52.607 52.037 0.038 0.000 0.886 45 A CB -0.238 18.808 19.000 0.076 0.000 0.962 45 A HN 0.475 nan 8.150 nan 0.000 0.504 46 D N -0.822 119.592 120.400 0.024 0.000 2.689 46 D HA -0.174 4.467 4.640 0.002 0.000 0.237 46 D C 0.628 176.869 176.300 -0.099 0.000 1.148 46 D CA 0.771 54.782 54.000 0.019 0.000 0.656 46 D CB -1.647 39.160 40.800 0.012 0.000 1.050 46 D HN 0.487 nan 8.370 nan 0.000 0.426 47 L N -0.866 120.221 121.223 -0.228 0.000 2.201 47 L HA -0.104 4.237 4.340 0.002 0.000 0.212 47 L C 2.160 178.625 176.870 -0.676 0.000 1.105 47 L CA 0.770 55.202 54.840 -0.679 0.000 0.775 47 L CB -0.407 41.166 42.059 -0.810 0.000 0.913 47 L HN 0.157 nan 8.230 nan 0.000 0.440 48 F N 0.262 120.087 119.950 -0.209 0.000 2.084 48 F HA -0.170 4.358 4.527 0.002 0.000 0.296 48 F C 2.532 178.270 175.800 -0.102 0.000 1.111 48 F CA 1.207 59.129 58.000 -0.130 0.000 1.224 48 F CB -0.701 38.252 39.000 -0.078 0.000 0.991 48 F HN 0.100 nan 8.300 nan 0.000 0.471 49 N N 0.355 119.112 118.700 0.094 0.000 2.120 49 N HA -0.167 4.574 4.740 0.002 0.000 0.188 49 N C 1.565 177.071 175.510 -0.006 0.000 1.024 49 N CA 1.181 54.256 53.050 0.042 0.000 0.852 49 N CB -0.642 37.867 38.487 0.036 0.000 1.003 49 N HN 0.314 nan 8.380 nan 0.000 0.424 50 N N 0.415 119.056 118.700 -0.097 0.000 2.166 50 N HA -0.120 4.621 4.740 0.002 0.000 0.186 50 N C 1.377 176.903 175.510 0.027 0.000 1.019 50 N CA 0.926 53.920 53.050 -0.092 0.000 0.856 50 N CB -0.214 38.158 38.487 -0.191 0.000 0.993 50 N HN 0.339 nan 8.380 nan 0.000 0.426 51 Y N 0.707 120.977 120.300 -0.051 0.000 2.365 51 Y HA 0.116 4.666 4.550 0.001 0.000 0.293 51 Y C 2.678 178.605 175.900 0.045 0.000 1.119 51 Y CA -0.219 57.845 58.100 -0.061 0.000 1.203 51 Y CB -0.932 37.421 38.460 -0.178 0.000 1.026 51 Y HN -0.034 nan 8.280 nan 0.000 0.549 52 S N 0.105 115.911 115.700 0.177 0.000 2.399 52 S HA -0.166 4.305 4.470 0.002 0.000 0.231 52 S C 1.936 176.602 174.600 0.109 0.000 1.022 52 S CA 1.227 59.506 58.200 0.132 0.000 0.983 52 S CB -0.142 63.110 63.200 0.086 0.000 0.803 52 S HN 0.411 nan 8.310 nan 0.000 0.480 53 K N 0.757 121.216 120.400 0.097 0.000 2.365 53 K HA 0.077 4.398 4.320 0.002 0.000 0.199 53 K C 1.358 178.009 176.600 0.086 0.000 1.045 53 K CA 1.046 57.376 56.287 0.073 0.000 0.962 53 K CB -0.149 32.384 32.500 0.055 0.000 0.759 53 K HN 0.672 nan 8.250 nan 0.000 0.469 54 I N -3.884 116.768 120.570 0.137 0.000 3.889 54 I HA 0.354 4.525 4.170 0.002 0.000 0.332 54 I C 0.543 176.755 176.117 0.157 0.000 1.493 54 I CA -0.133 61.256 61.300 0.149 0.000 1.158 54 I CB 0.386 38.492 38.000 0.176 0.000 1.117 54 I HN 0.089 nan 8.210 nan 0.000 0.411 55 G N 0.742 109.604 108.800 0.104 0.000 2.143 55 G HA2 -0.303 3.657 3.960 0.002 0.000 0.249 55 G HA3 -0.303 3.657 3.960 0.002 0.000 0.249 55 G C -0.264 174.595 174.900 -0.069 0.000 0.981 55 G CA -0.146 44.954 45.100 -0.001 0.000 0.665 55 G HN 0.492 nan 8.290 nan 0.000 0.528 56 Y N 0.874 121.175 120.300 0.002 0.000 2.313 56 Y HA 0.482 5.033 4.550 0.001 0.000 0.332 56 Y C 0.814 176.714 175.900 -0.000 0.000 1.071 56 Y CA -1.027 57.072 58.100 -0.002 0.000 1.169 56 Y CB 0.804 39.253 38.460 -0.019 0.000 1.192 56 Y HN 0.054 nan 8.280 nan 0.000 0.487 57 N N 2.082 120.848 118.700 0.109 0.000 2.497 57 N HA 0.216 4.957 4.740 0.002 0.000 0.268 57 N C -1.082 174.423 175.510 -0.008 0.000 1.171 57 N CA -0.032 53.021 53.050 0.006 0.000 0.948 57 N CB 1.114 39.621 38.487 0.034 0.000 1.069 57 N HN 0.271 nan 8.380 nan 0.000 0.460 58 V N 3.711 123.518 119.914 -0.180 0.000 2.448 58 V HA 0.423 4.544 4.120 0.002 0.000 0.295 58 V C -0.899 175.032 176.094 -0.271 0.000 1.025 58 V CA -0.686 61.560 62.300 -0.090 0.000 0.859 58 V CB 0.518 32.364 31.823 0.037 0.000 0.988 58 V HN 0.463 nan 8.190 nan 0.000 0.431 59 Y N 2.118 122.467 120.300 0.081 0.000 2.425 59 Y HA 0.797 5.347 4.550 0.000 0.000 0.344 59 Y C 0.159 176.100 175.900 0.068 0.000 0.969 59 Y CA -0.811 57.364 58.100 0.125 0.000 1.052 59 Y CB 2.457 40.983 38.460 0.111 0.000 1.215 59 Y HN 0.718 nan 8.280 nan 0.000 0.451 60 A N 4.762 127.761 122.820 0.299 0.000 2.530 60 A HA 0.648 4.969 4.320 0.002 0.000 0.279 60 A C -3.237 174.450 177.584 0.172 0.000 1.109 60 A CA -1.616 50.519 52.037 0.163 0.000 0.763 60 A CB 1.242 20.451 19.000 0.348 0.000 1.257 60 A HN 0.335 nan 8.150 nan 0.000 0.424 61 P HA 0.464 nan 4.420 nan 0.000 0.283 61 P C -1.166 176.289 177.300 0.258 0.000 1.271 61 P CA -0.302 62.831 63.100 0.055 0.000 0.841 61 P CB 1.195 32.761 31.700 -0.224 0.000 1.122 62 D N 0.575 121.165 120.400 0.317 0.000 2.312 62 D HA 0.125 4.766 4.640 0.002 0.000 0.252 62 D C -0.104 176.396 176.300 0.334 0.000 1.150 62 D CA 0.148 54.410 54.000 0.436 0.000 0.870 62 D CB -0.157 40.864 40.800 0.367 0.000 1.153 62 D HN 0.283 nan 8.370 nan 0.000 0.457 63 Y N 3.255 123.754 120.300 0.332 0.000 2.597 63 Y HA 0.110 4.662 4.550 0.002 0.000 0.336 63 Y C -1.951 174.002 175.900 0.088 0.000 1.216 63 Y CA -1.504 56.545 58.100 -0.085 0.000 1.463 63 Y CB 0.373 38.651 38.460 -0.303 0.000 1.303 63 Y HN 0.281 nan 8.280 nan 0.000 0.576 64 P HA 0.033 nan 4.420 nan 0.000 0.261 64 P C 0.372 177.795 177.300 0.206 0.000 1.173 64 P CA 2.241 65.224 63.100 -0.195 0.000 0.760 64 P CB 0.267 31.764 31.700 -0.339 0.000 0.783 65 G N 1.069 109.959 108.800 0.149 0.000 2.175 65 G HA2 -0.232 3.728 3.960 0.002 0.000 0.244 65 G HA3 -0.232 3.728 3.960 0.002 0.000 0.244 65 G C -0.169 174.609 174.900 -0.204 0.000 0.982 65 G CA -0.489 44.622 45.100 0.019 0.000 0.641 65 G HN 0.415 nan 8.290 nan 0.000 0.527 66 F N -0.297 119.713 119.950 0.100 0.000 2.593 66 F HA 0.648 5.176 4.527 0.001 0.000 0.320 66 F C 1.393 177.209 175.800 0.027 0.000 1.060 66 F CA 0.398 58.434 58.000 0.059 0.000 0.940 66 F CB 1.389 40.502 39.000 0.188 0.000 1.268 66 F HN 0.816 nan 8.300 nan 0.000 0.475 67 G N 1.823 110.692 108.800 0.116 0.000 2.660 67 G HA2 -0.355 3.606 3.960 0.002 0.000 0.321 67 G HA3 -0.355 3.606 3.960 0.002 0.000 0.321 67 G C 0.875 175.787 174.900 0.021 0.000 1.246 67 G CA 0.677 45.790 45.100 0.022 0.000 1.000 67 G HN 0.701 nan 8.290 nan 0.000 0.550 68 R N 0.567 121.088 120.500 0.035 0.000 2.362 68 R HA 0.393 4.734 4.340 0.002 0.000 0.227 68 R C 0.603 177.062 176.300 0.265 0.000 0.905 68 R CA 0.393 56.528 56.100 0.059 0.000 1.067 68 R CB 0.390 30.562 30.300 -0.213 0.000 1.078 68 R HN 0.272 nan 8.270 nan 0.000 0.516 69 S N 0.765 116.615 115.700 0.250 0.000 2.585 69 S HA 0.494 4.965 4.470 0.002 0.000 0.277 69 S C 0.066 174.766 174.600 0.166 0.000 1.241 69 S CA -0.769 57.590 58.200 0.265 0.000 1.041 69 S CB 1.654 64.987 63.200 0.222 0.000 0.987 69 S HN 0.339 nan 8.310 nan 0.000 0.512 70 A N 2.467 125.380 122.820 0.155 0.000 2.425 70 A HA 0.454 4.775 4.320 0.002 0.000 0.242 70 A C 0.671 178.303 177.584 0.080 0.000 1.077 70 A CA -0.332 51.762 52.037 0.096 0.000 0.781 70 A CB -0.049 19.006 19.000 0.093 0.000 1.020 70 A HN 0.721 nan 8.150 nan 0.000 0.494 71 S N 0.047 115.779 115.700 0.054 0.000 2.576 71 S HA 0.377 4.848 4.470 0.002 0.000 0.272 71 S C 0.412 175.055 174.600 0.072 0.000 1.352 71 S CA 0.288 58.521 58.200 0.055 0.000 1.021 71 S CB 0.612 63.832 63.200 0.033 0.000 0.887 71 S HN 0.992 nan 8.310 nan 0.000 0.542 72 S N -0.140 115.611 115.700 0.086 0.000 2.614 72 S HA 0.267 4.738 4.470 0.002 0.000 0.275 72 S C 0.393 175.027 174.600 0.057 0.000 1.161 72 S CA -0.730 57.519 58.200 0.082 0.000 0.969 72 S CB 1.026 64.312 63.200 0.144 0.000 1.059 72 S HN 0.702 nan 8.310 nan 0.000 0.482 73 E N 2.996 123.199 120.200 0.006 0.000 2.072 73 E HA -0.119 4.232 4.350 0.002 0.000 0.191 73 E C 1.634 178.172 176.600 -0.103 0.000 0.985 73 E CA 0.831 57.227 56.400 -0.007 0.000 0.801 73 E CB 0.019 29.709 29.700 -0.017 0.000 0.750 73 E HN 0.660 nan 8.360 nan 0.000 0.452 74 K N 0.028 120.266 120.400 -0.271 0.000 2.097 74 K HA -0.137 4.183 4.320 0.002 0.000 0.205 74 K C 1.014 177.162 176.600 -0.753 0.000 1.050 74 K CA 1.249 57.183 56.287 -0.588 0.000 0.938 74 K CB 0.123 32.122 32.500 -0.836 0.000 0.718 74 K HN 0.126 nan 8.250 nan 0.000 0.442 75 Y N -0.463 119.773 120.300 -0.106 0.000 2.445 75 Y HA 0.317 4.867 4.550 0.001 0.000 0.247 75 Y C 0.930 176.990 175.900 0.267 0.000 1.129 75 Y CA -0.372 57.751 58.100 0.038 0.000 1.251 75 Y CB 0.228 38.689 38.460 0.001 0.000 1.176 75 Y HN -0.020 nan 8.280 nan 0.000 0.522 76 G N 1.187 110.214 108.800 0.379 0.000 2.491 76 G HA2 0.307 4.268 3.960 0.002 0.000 0.238 76 G HA3 0.307 4.268 3.960 0.002 0.000 0.238 76 G C 0.506 175.702 174.900 0.492 0.000 1.277 76 G CA -0.165 45.183 45.100 0.414 0.000 0.851 76 G HN 0.334 nan 8.290 nan 0.000 0.573 77 I N -1.470 119.368 120.570 0.446 0.000 3.974 77 I HA 0.284 4.455 4.170 0.002 0.000 0.334 77 I C 0.876 177.114 176.117 0.202 0.000 1.437 77 I CA -0.546 60.944 61.300 0.317 0.000 1.113 77 I CB 0.666 38.863 38.000 0.328 0.000 1.063 77 I HN 0.222 nan 8.210 nan 0.000 0.400 78 D N 2.405 122.916 120.400 0.186 0.000 2.190 78 D HA -0.175 4.466 4.640 0.002 0.000 0.200 78 D C 1.676 177.994 176.300 0.030 0.000 0.992 78 D CA 1.420 55.485 54.000 0.108 0.000 0.854 78 D CB -0.077 40.776 40.800 0.088 0.000 0.936 78 D HN 0.517 nan 8.370 nan 0.000 0.462 79 R N -0.632 119.871 120.500 0.006 0.000 2.388 79 R HA 0.296 4.637 4.340 0.002 0.000 0.247 79 R C 1.073 177.305 176.300 -0.113 0.000 0.931 79 R CA 0.383 56.453 56.100 -0.051 0.000 1.082 79 R CB 0.594 30.868 30.300 -0.044 0.000 1.135 79 R HN 0.085 nan 8.270 nan 0.000 0.525 80 G N 1.699 110.413 108.800 -0.143 0.000 2.147 80 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 80 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 80 G C -0.488 174.301 174.900 -0.184 0.000 1.005 80 G CA 0.227 45.180 45.100 -0.245 0.000 0.713 80 G HN 0.363 nan 8.290 nan 0.000 0.515 81 D N 0.137 120.439 120.400 -0.163 0.000 2.468 81 D HA 0.354 4.995 4.640 0.002 0.000 0.218 81 D C 1.593 177.866 176.300 -0.044 0.000 1.155 81 D CA -0.554 53.331 54.000 -0.192 0.000 0.924 81 D CB 0.344 40.858 40.800 -0.477 0.000 1.029 81 D HN 0.177 nan 8.370 nan 0.000 0.515 82 L N 3.572 124.808 121.223 0.022 0.000 2.275 82 L HA -0.088 4.253 4.340 0.002 0.000 0.215 82 L C 1.998 178.951 176.870 0.138 0.000 1.119 82 L CA 0.883 55.792 54.840 0.114 0.000 0.790 82 L CB 0.117 42.249 42.059 0.121 0.000 0.919 82 L HN 0.274 nan 8.230 nan 0.000 0.443 83 K N -1.157 119.308 120.400 0.108 0.000 2.209 83 K HA -0.197 4.124 4.320 0.002 0.000 0.204 83 K C 1.771 178.563 176.600 0.319 0.000 1.048 83 K CA 1.220 57.603 56.287 0.160 0.000 0.940 83 K CB -0.263 32.302 32.500 0.108 0.000 0.729 83 K HN 0.584 nan 8.250 nan 0.000 0.451 84 H N -0.233 118.961 119.070 0.207 0.000 2.387 84 H HA -0.099 4.458 4.556 0.002 0.000 0.299 84 H C 2.102 177.689 175.328 0.431 0.000 1.090 84 H CA 0.736 56.969 56.048 0.309 0.000 1.332 84 H CB 0.164 30.104 29.762 0.298 0.000 1.386 84 H HN 0.268 nan 8.280 nan 0.000 0.516 85 A N 0.930 124.038 122.820 0.479 0.000 1.968 85 A HA -0.010 4.311 4.320 0.002 0.000 0.217 85 A C 2.539 180.314 177.584 0.319 0.000 1.169 85 A CA 1.031 53.323 52.037 0.424 0.000 0.638 85 A CB -0.546 18.548 19.000 0.157 0.000 0.812 85 A HN 0.445 nan 8.150 nan 0.000 0.446 86 A N -0.156 122.822 122.820 0.264 0.000 1.902 86 A HA -0.181 4.140 4.320 0.002 0.000 0.217 86 A C 1.975 179.773 177.584 0.357 0.000 1.181 86 A CA 1.813 54.007 52.037 0.262 0.000 0.623 86 A CB -0.510 18.620 19.000 0.217 0.000 0.818 86 A HN 0.629 nan 8.150 nan 0.000 0.443 87 E N -1.398 119.049 120.200 0.411 0.000 2.110 87 E HA -0.191 4.160 4.350 0.002 0.000 0.193 87 E C 1.683 178.447 176.600 0.274 0.000 0.988 87 E CA 1.244 57.868 56.400 0.374 0.000 0.804 87 E CB -0.250 29.704 29.700 0.423 0.000 0.745 87 E HN 0.601 nan 8.360 nan 0.000 0.458 88 F N 1.119 121.141 119.950 0.119 0.000 2.075 88 F HA -0.180 4.348 4.527 0.002 0.000 0.297 88 F C 1.877 177.582 175.800 -0.159 0.000 1.113 88 F CA 1.587 59.370 58.000 -0.362 0.000 1.218 88 F CB -0.221 38.568 39.000 -0.351 0.000 0.984 88 F HN 0.009 nan 8.300 nan 0.000 0.472 89 I N -0.102 120.388 120.570 -0.133 0.000 2.226 89 I HA -0.291 3.880 4.170 0.002 0.000 0.245 89 I C 2.670 178.691 176.117 -0.160 0.000 1.100 89 I CA 1.494 62.663 61.300 -0.219 0.000 1.374 89 I CB -0.549 37.279 38.000 -0.287 0.000 1.057 89 I HN 0.112 nan 8.210 nan 0.000 0.413 90 R N 1.019 121.430 120.500 -0.149 0.000 2.073 90 R HA -0.201 4.140 4.340 0.002 0.000 0.234 90 R C 1.848 178.008 176.300 -0.233 0.000 1.134 90 R CA 2.056 58.017 56.100 -0.233 0.000 0.952 90 R CB -0.109 29.897 30.300 -0.491 0.000 0.850 90 R HN 0.278 nan 8.270 nan 0.000 0.433 91 D N -0.775 119.490 120.400 -0.224 0.000 2.144 91 D HA -0.176 4.465 4.640 0.002 0.000 0.200 91 D C 1.491 177.639 176.300 -0.253 0.000 0.978 91 D CA 0.959 54.848 54.000 -0.186 0.000 0.833 91 D CB -0.317 40.451 40.800 -0.054 0.000 0.961 91 D HN 0.300 nan 8.370 nan 0.000 0.470 92 Y N 1.363 121.323 120.300 -0.565 0.000 2.200 92 Y HA -0.101 4.450 4.550 0.003 0.000 0.290 92 Y C 2.060 177.763 175.900 -0.329 0.000 1.137 92 Y CA 1.209 58.982 58.100 -0.545 0.000 1.163 92 Y CB -0.395 37.544 38.460 -0.867 0.000 0.988 92 Y HN -0.101 nan 8.280 nan 0.000 0.518 93 L N 0.376 121.390 121.223 -0.349 0.000 2.046 93 L HA -0.240 4.101 4.340 0.002 0.000 0.208 93 L C 2.623 179.275 176.870 -0.365 0.000 1.077 93 L CA 1.997 56.596 54.840 -0.402 0.000 0.747 93 L CB -0.622 41.315 42.059 -0.203 0.000 0.896 93 L HN 0.161 nan 8.230 nan 0.000 0.432 94 K N 0.485 120.726 120.400 -0.265 0.000 2.057 94 K HA -0.194 4.127 4.320 0.002 0.000 0.207 94 K C 2.116 178.595 176.600 -0.201 0.000 1.049 94 K CA 1.370 57.537 56.287 -0.200 0.000 0.931 94 K CB -0.099 32.309 32.500 -0.154 0.000 0.714 94 K HN 0.265 nan 8.250 nan 0.000 0.440 95 A N 1.307 123.989 122.820 -0.230 0.000 1.972 95 A HA -0.129 4.192 4.320 0.002 0.000 0.219 95 A C 1.586 179.039 177.584 -0.218 0.000 1.169 95 A CA 1.507 53.432 52.037 -0.186 0.000 0.635 95 A CB -0.378 18.530 19.000 -0.153 0.000 0.810 95 A HN 0.393 nan 8.150 nan 0.000 0.446 96 N N -0.850 117.636 118.700 -0.356 0.000 2.398 96 N HA 0.110 4.851 4.740 0.002 0.000 0.188 96 N C 1.025 176.390 175.510 -0.241 0.000 1.122 96 N CA 0.924 53.768 53.050 -0.343 0.000 0.866 96 N CB 0.361 38.455 38.487 -0.655 0.000 0.970 96 N HN 0.619 nan 8.380 nan 0.000 0.462 97 G N 0.470 109.148 108.800 -0.203 0.000 2.147 97 G HA2 -0.246 3.714 3.960 0.002 0.000 0.244 97 G HA3 -0.246 3.714 3.960 0.002 0.000 0.244 97 G C -0.140 174.675 174.900 -0.141 0.000 1.005 97 G CA 0.027 45.046 45.100 -0.134 0.000 0.713 97 G HN 0.169 nan 8.290 nan 0.000 0.515 98 V N 0.491 120.277 119.914 -0.212 0.000 2.350 98 V HA 0.653 4.774 4.120 0.002 0.000 0.276 98 V C 1.308 177.318 176.094 -0.141 0.000 1.028 98 V CA 0.315 62.502 62.300 -0.188 0.000 0.860 98 V CB 1.074 32.709 31.823 -0.314 0.000 0.990 98 V HN 0.689 nan 8.190 nan 0.000 0.453 99 A N 4.919 127.685 122.820 -0.090 0.000 1.935 99 A HA 0.175 4.496 4.320 0.002 0.000 0.214 99 A C 1.213 178.765 177.584 -0.053 0.000 1.178 99 A CA 0.597 52.591 52.037 -0.070 0.000 0.640 99 A CB 0.221 19.191 19.000 -0.050 0.000 0.825 99 A HN 0.558 nan 8.150 nan 0.000 0.447 100 R N -1.801 118.675 120.500 -0.039 0.000 2.668 100 R HA 0.708 5.049 4.340 0.002 0.000 0.272 100 R C -1.152 175.151 176.300 0.005 0.000 1.019 100 R CA -0.204 55.888 56.100 -0.013 0.000 0.894 100 R CB 1.387 31.684 30.300 -0.006 0.000 1.228 100 R HN 0.540 nan 8.270 nan 0.000 0.460 101 S N 0.019 115.740 115.700 0.036 0.000 2.547 101 S HA 0.512 4.983 4.470 0.002 0.000 0.270 101 S C -0.851 173.810 174.600 0.101 0.000 1.150 101 S CA -0.507 57.739 58.200 0.078 0.000 0.850 101 S CB 1.751 64.998 63.200 0.077 0.000 1.118 101 S HN 0.495 nan 8.310 nan 0.000 0.461 102 V N 5.091 125.086 119.914 0.134 0.000 2.655 102 V HA 0.346 4.467 4.120 0.002 0.000 0.300 102 V C 0.585 176.739 176.094 0.099 0.000 1.044 102 V CA 0.242 62.605 62.300 0.106 0.000 1.095 102 V CB 0.082 31.949 31.823 0.073 0.000 0.952 102 V HN 0.702 nan 8.190 nan 0.000 0.485 106 A N 1.414 124.272 122.820 0.062 0.000 2.288 106 A HA 0.972 5.293 4.320 0.002 0.000 0.320 106 A C 0.716 178.271 177.584 -0.048 0.000 1.217 106 A CA 0.611 52.661 52.037 0.021 0.000 0.840 106 A CB 0.873 19.915 19.000 0.071 0.000 1.179 106 A HN 2.625 nan 8.150 nan 0.000 0.504 110 G N 1.246 109.978 108.800 -0.114 0.000 2.418 110 G HA2 0.320 4.281 3.960 0.002 0.000 0.217 110 G HA3 0.320 4.281 3.960 0.002 0.000 0.217 110 G C 1.251 176.100 174.900 -0.084 0.000 1.158 110 G CA 1.474 46.525 45.100 -0.081 0.000 0.771 110 G HN 0.916 nan 8.290 nan 0.000 0.545 117 T N 3.073 117.641 114.554 0.024 0.000 2.904 117 T HA 0.156 4.507 4.350 0.002 0.000 0.267 117 T C 1.916 176.610 174.700 -0.009 0.000 1.059 117 T CA 0.907 63.020 62.100 0.022 0.000 1.137 117 T CB -0.282 68.596 68.868 0.016 0.000 0.879 117 T HN 0.255 nan 8.240 nan 0.000 0.467 118 L N 0.557 121.758 121.223 -0.036 0.000 2.093 118 L HA -0.065 4.276 4.340 0.002 0.000 0.208 118 L C 2.940 179.739 176.870 -0.119 0.000 1.085 118 L CA 0.997 55.801 54.840 -0.061 0.000 0.755 118 L CB -0.428 41.597 42.059 -0.057 0.000 0.904 118 L HN 0.194 nan 8.230 nan 0.000 0.435 119 Q N -0.870 118.808 119.800 -0.205 0.000 2.165 119 Q HA -0.002 4.339 4.340 0.002 0.000 0.197 119 Q C 0.034 175.663 176.000 -0.618 0.000 0.952 119 Q CA 1.068 56.573 55.803 -0.497 0.000 0.848 119 Q CB 0.394 28.670 28.738 -0.769 0.000 0.931 119 Q HN 0.449 nan 8.270 nan 0.000 0.470 120 Y N 0.197 120.505 120.300 0.013 0.000 2.470 120 Y HA 0.249 4.801 4.550 0.003 0.000 0.352 120 Y C -1.713 174.191 175.900 0.006 0.000 0.967 120 Y CA -2.431 55.675 58.100 0.009 0.000 1.121 120 Y CB 0.816 39.280 38.460 0.008 0.000 1.149 120 Y HN 0.056 nan 8.280 nan 0.000 0.641 121 P HA -0.133 nan 4.420 nan 0.000 0.220 121 P C 0.546 177.887 177.300 0.069 0.000 1.148 121 P CA 1.456 64.596 63.100 0.066 0.000 0.803 121 P CB 0.573 32.292 31.700 0.033 0.000 0.782 122 D N 0.201 120.649 120.400 0.080 0.000 2.348 122 D HA -0.051 4.590 4.640 0.002 0.000 0.216 122 D C 1.831 178.157 176.300 0.045 0.000 0.970 122 D CA 0.682 54.715 54.000 0.055 0.000 0.889 122 D CB -0.220 40.611 40.800 0.051 0.000 0.912 122 D HN 0.411 nan 8.370 nan 0.000 0.524 123 I N -2.408 118.198 120.570 0.060 0.000 3.883 123 I HA 0.089 4.260 4.170 0.002 0.000 0.326 123 I C -0.056 176.085 176.117 0.041 0.000 1.283 123 I CA -0.022 61.298 61.300 0.033 0.000 1.161 123 I CB 0.462 38.467 38.000 0.009 0.000 1.012 123 I HN -0.358 nan 8.210 nan 0.000 0.421 124 V N 2.903 122.849 119.914 0.054 0.000 2.347 124 V HA 0.251 4.372 4.120 0.002 0.000 0.280 124 V C 0.166 176.291 176.094 0.053 0.000 1.021 124 V CA -0.331 62.004 62.300 0.060 0.000 0.847 124 V CB 1.211 33.072 31.823 0.064 0.000 0.990 124 V HN 0.165 nan 8.190 nan 0.000 0.444 125 D N 3.445 123.879 120.400 0.057 0.000 2.323 125 D HA 0.255 4.896 4.640 0.002 0.000 0.209 125 D C 0.897 177.232 176.300 0.059 0.000 0.973 125 D CA 1.251 55.280 54.000 0.049 0.000 0.874 125 D CB 1.013 41.845 40.800 0.053 0.000 0.930 125 D HN 0.766 nan 8.370 nan 0.000 0.521 126 G N -0.328 108.523 108.800 0.085 0.000 2.355 126 G HA2 0.437 4.398 3.960 0.002 0.000 0.296 126 G HA3 0.437 4.398 3.960 0.002 0.000 0.296 126 G C -1.715 173.267 174.900 0.137 0.000 1.507 126 G CA -0.831 44.349 45.100 0.132 0.000 0.823 126 G HN -0.000 nan 8.290 nan 0.000 0.569 127 I N 0.509 121.174 120.570 0.157 0.000 2.545 127 I HA 0.528 4.699 4.170 0.002 0.000 0.292 127 I C -0.479 175.622 176.117 -0.026 0.000 1.040 127 I CA -0.888 60.450 61.300 0.064 0.000 1.068 127 I CB 2.269 40.288 38.000 0.032 0.000 1.251 127 I HN 0.271 nan 8.210 nan 0.000 0.424 128 I N 5.161 125.688 120.570 -0.072 0.000 2.406 128 I HA 0.629 4.800 4.170 0.002 0.000 0.290 128 I C -0.260 175.808 176.117 -0.082 0.000 0.999 128 I CA -0.487 60.707 61.300 -0.176 0.000 1.124 128 I CB 1.916 39.797 38.000 -0.199 0.000 1.289 128 I HN 0.599 nan 8.210 nan 0.000 0.441 129 A N 6.373 129.149 122.820 -0.075 0.000 2.357 129 A HA 0.697 5.018 4.320 0.002 0.000 0.295 129 A C -0.825 176.724 177.584 -0.058 0.000 1.121 129 A CA -0.484 51.529 52.037 -0.041 0.000 0.742 129 A CB 1.292 20.282 19.000 -0.017 0.000 1.181 129 A HN 0.420 nan 8.150 nan 0.000 0.454 130 V N 2.452 122.324 119.914 -0.071 0.000 2.320 130 V HA 0.495 4.616 4.120 0.002 0.000 0.265 130 V C 1.029 176.874 176.094 -0.416 0.000 1.048 130 V CA 0.402 62.628 62.300 -0.123 0.000 0.865 130 V CB 0.033 31.909 31.823 0.088 0.000 1.043 130 V HN 2.102 nan 8.190 nan 0.000 0.474 131 A N 6.375 128.633 122.820 -0.936 0.000 2.312 131 A HA -0.104 4.216 4.320 0.002 0.000 0.286 131 A C -1.574 175.686 177.584 -0.540 0.000 1.425 131 A CA -0.056 51.077 52.037 -1.507 0.000 0.748 131 A CB -1.441 16.812 19.000 -1.245 0.000 1.126 131 A HN 0.643 nan 8.150 nan 0.000 0.368 132 P HA 0.352 nan 4.420 nan 0.000 0.263 132 P C 0.271 177.617 177.300 0.077 0.000 1.195 132 P CA 1.094 64.165 63.100 -0.049 0.000 0.762 132 P CB 0.803 32.526 31.700 0.038 0.000 0.799 133 A N 4.138 126.931 122.820 -0.046 0.000 2.282 133 A HA 0.611 4.932 4.320 0.002 0.000 0.319 133 A C -0.273 177.348 177.584 0.062 0.000 1.121 133 A CA -0.415 51.600 52.037 -0.038 0.000 0.836 133 A CB -0.114 18.683 19.000 -0.340 0.000 1.146 133 A HN 0.615 nan 8.150 nan 0.000 0.494 134 W N -0.673 120.677 121.300 0.083 0.000 2.829 134 W HA -0.202 4.458 4.660 0.001 0.000 0.293 134 W C 0.695 177.239 176.519 0.041 0.000 1.133 134 W CA 0.698 58.072 57.345 0.048 0.000 0.572 134 W CB -2.324 27.145 29.460 0.014 0.000 2.175 134 W HN 1.203 nan 8.180 nan 0.000 1.311 135 V N -4.086 115.981 119.914 0.255 0.000 3.380 135 V HA 0.252 4.373 4.120 0.002 0.000 0.307 135 V C 1.511 177.676 176.094 0.118 0.000 1.434 135 V CA 0.960 63.330 62.300 0.117 0.000 1.075 135 V CB 0.291 32.096 31.823 -0.031 0.000 0.954 135 V HN 0.165 nan 8.190 nan 0.000 0.444 136 E N 2.368 122.703 120.200 0.224 0.000 2.265 136 E HA -0.146 4.205 4.350 0.002 0.000 0.196 136 E C 2.094 178.776 176.600 0.137 0.000 0.996 136 E CA 1.597 58.141 56.400 0.239 0.000 0.832 136 E CB -0.022 29.813 29.700 0.224 0.000 0.756 136 E HN 0.872 nan 8.360 nan 0.000 0.491 137 S N -0.022 115.734 115.700 0.093 0.000 2.603 137 S HA 0.066 4.537 4.470 0.002 0.000 0.220 137 S C 1.432 176.052 174.600 0.033 0.000 0.967 137 S CA 0.067 58.300 58.200 0.055 0.000 0.920 137 S CB 0.014 63.236 63.200 0.036 0.000 0.773 137 S HN 0.159 nan 8.310 nan 0.000 0.529 138 L N 0.228 121.464 121.223 0.023 0.000 2.818 138 L HA 0.363 4.704 4.340 0.002 0.000 0.243 138 L C 1.749 178.606 176.870 -0.021 0.000 1.185 138 L CA -0.217 54.618 54.840 -0.007 0.000 0.988 138 L CB -0.000 42.044 42.059 -0.025 0.000 1.292 138 L HN 0.174 nan 8.230 nan 0.000 0.519 139 K N 0.922 121.325 120.400 0.005 0.000 2.103 139 K HA -0.099 4.222 4.320 0.002 0.000 0.207 139 K C 2.128 178.732 176.600 0.007 0.000 1.048 139 K CA 1.500 57.795 56.287 0.012 0.000 0.930 139 K CB -0.221 32.319 32.500 0.067 0.000 0.716 139 K HN 0.416 nan 8.250 nan 0.000 0.444 140 G N 1.575 110.380 108.800 0.009 0.000 2.443 140 G HA2 -0.148 3.813 3.960 0.002 0.000 0.219 140 G HA3 -0.148 3.813 3.960 0.002 0.000 0.219 140 G C 0.459 175.357 174.900 -0.003 0.000 1.131 140 G CA 0.536 45.640 45.100 0.006 0.000 0.775 140 G HN 0.238 nan 8.290 nan 0.000 0.547 144 K N 1.834 122.234 120.400 -0.001 0.000 2.365 144 K HA 0.314 4.635 4.320 0.002 0.000 0.197 144 K C 0.806 177.407 176.600 0.003 0.000 1.042 144 K CA 0.774 57.061 56.287 0.000 0.000 0.987 144 K CB -0.584 31.913 32.500 -0.004 0.000 0.779 144 K HN 0.287 nan 8.250 nan 0.000 0.484 145 I N 2.178 122.749 120.570 0.001 0.000 2.741 145 I HA -0.051 4.120 4.170 0.002 0.000 0.288 145 I C 1.149 177.277 176.117 0.017 0.000 1.192 145 I CA -0.270 61.034 61.300 0.008 0.000 1.426 145 I CB 1.012 39.015 38.000 0.005 0.000 1.367 145 I HN 0.248 nan 8.210 nan 0.000 0.563 146 R N 3.797 124.309 120.500 0.020 0.000 2.265 146 R HA 0.114 4.455 4.340 0.002 0.000 0.194 146 R C 0.312 176.632 176.300 0.034 0.000 0.931 146 R CA 0.072 56.186 56.100 0.024 0.000 1.032 146 R CB -0.239 30.073 30.300 0.019 0.000 0.980 146 R HN 0.582 nan 8.270 nan 0.000 0.497 147 Q N 1.522 121.347 119.800 0.041 0.000 2.395 147 Q HA 0.067 4.408 4.340 0.002 0.000 0.271 147 Q C -0.209 175.842 176.000 0.084 0.000 1.026 147 Q CA 0.556 56.394 55.803 0.057 0.000 0.900 147 Q CB 0.555 29.332 28.738 0.064 0.000 1.266 147 Q HN -0.114 nan 8.270 nan 0.000 0.430 148 K N 1.396 121.858 120.400 0.103 0.000 2.484 148 K HA 0.074 4.395 4.320 0.002 0.000 0.280 148 K C -0.589 176.192 176.600 0.301 0.000 1.013 148 K CA 0.587 56.985 56.287 0.186 0.000 1.029 148 K CB 0.308 32.883 32.500 0.124 0.000 0.902 148 K HN 0.492 nan 8.250 nan 0.000 0.481 149 T N 3.252 117.952 114.554 0.244 0.000 2.881 149 T HA 0.302 4.653 4.350 0.002 0.000 0.290 149 T C -1.304 173.286 174.700 -0.184 0.000 1.000 149 T CA -0.741 61.394 62.100 0.059 0.000 0.978 149 T CB 1.064 69.953 68.868 0.035 0.000 0.997 149 T HN 0.278 nan 8.240 nan 0.000 0.443 150 L N 4.564 125.416 121.223 -0.618 0.000 2.287 150 L HA 0.643 4.983 4.340 0.002 0.000 0.287 150 L C -1.349 175.350 176.870 -0.285 0.000 1.022 150 L CA -0.526 53.909 54.840 -0.674 0.000 0.814 150 L CB 0.587 41.846 42.059 -1.333 0.000 1.217 150 L HN 0.595 nan 8.230 nan 0.000 0.420 151 L N 6.206 127.378 121.223 -0.085 0.000 2.272 151 L HA 0.605 4.946 4.340 0.002 0.000 0.289 151 L C -0.782 176.179 176.870 0.150 0.000 1.032 151 L CA -0.775 54.133 54.840 0.115 0.000 0.810 151 L CB 1.685 43.911 42.059 0.278 0.000 1.205 151 L HN 0.332 nan 8.230 nan 0.000 0.422 152 V N 2.483 122.488 119.914 0.151 0.000 2.495 152 V HA 0.477 4.598 4.120 0.002 0.000 0.298 152 V C -0.712 175.524 176.094 0.237 0.000 1.031 152 V CA -0.593 61.806 62.300 0.165 0.000 0.871 152 V CB 2.148 34.037 31.823 0.110 0.000 0.988 152 V HN 0.644 nan 8.190 nan 0.000 0.432 153 W N 1.970 123.298 121.300 0.047 0.000 3.032 153 W HA 0.627 5.288 4.660 0.002 0.000 0.335 153 W C 0.298 176.834 176.519 0.028 0.000 1.154 153 W CA -0.793 56.577 57.345 0.042 0.000 1.204 153 W CB 2.628 32.101 29.460 0.022 0.000 1.416 153 W HN 0.772 nan 8.180 nan 0.000 0.521 154 G N 0.766 109.698 108.800 0.220 0.000 2.415 154 G HA2 0.230 4.191 3.960 0.002 0.000 0.269 154 G HA3 0.230 4.191 3.960 0.002 0.000 0.269 154 G C 0.897 175.883 174.900 0.143 0.000 1.209 154 G CA 0.038 45.220 45.100 0.136 0.000 0.835 154 G HN 0.466 nan 8.290 nan 0.000 0.534 155 S N 0.985 116.731 115.700 0.075 0.000 2.447 155 S HA -0.066 4.405 4.470 0.002 0.000 0.233 155 S C 1.441 176.027 174.600 -0.023 0.000 1.006 155 S CA 0.890 59.110 58.200 0.033 0.000 0.957 155 S CB -0.024 63.191 63.200 0.025 0.000 0.773 155 S HN 0.582 nan 8.310 nan 0.000 0.507 156 K N 1.130 121.507 120.400 -0.038 0.000 2.399 156 K HA 0.227 4.548 4.320 0.002 0.000 0.204 156 K C -0.436 175.985 176.600 -0.298 0.000 1.023 156 K CA -0.157 56.049 56.287 -0.135 0.000 1.127 156 K CB 0.175 32.669 32.500 -0.009 0.000 0.856 156 K HN 0.237 nan 8.250 nan 0.000 0.514 157 D N 1.425 121.732 120.400 -0.155 0.000 2.358 157 D HA -0.033 4.608 4.640 0.002 0.000 0.258 157 D C 0.253 176.417 176.300 -0.228 0.000 1.223 157 D CA 0.393 54.366 54.000 -0.045 0.000 0.886 157 D CB 0.504 41.449 40.800 0.243 0.000 1.120 157 D HN 0.239 nan 8.370 nan 0.000 0.482 158 H N 2.738 121.864 119.070 0.095 0.000 2.592 158 H HA 0.121 4.678 4.556 0.002 0.000 0.279 158 H C 1.462 176.795 175.328 0.008 0.000 1.089 158 H CA 0.007 56.088 56.048 0.054 0.000 1.150 158 H CB 0.716 30.498 29.762 0.034 0.000 1.575 158 H HN 0.230 nan 8.280 nan 0.000 0.547 159 V N 0.402 120.321 119.914 0.009 0.000 2.374 159 V HA -0.024 4.097 4.120 0.002 0.000 0.241 159 V C 0.979 176.999 176.094 -0.123 0.000 1.034 159 V CA 0.869 63.070 62.300 -0.166 0.000 1.037 159 V CB 0.347 31.835 31.823 -0.559 0.000 0.682 159 V HN -0.010 nan 8.190 nan 0.000 0.463 160 V N 2.483 122.365 119.914 -0.053 0.000 2.326 160 V HA 0.379 4.500 4.120 0.002 0.000 0.281 160 V C -2.593 173.711 176.094 0.351 0.000 1.015 160 V CA -1.993 60.404 62.300 0.162 0.000 0.823 160 V CB 1.213 33.166 31.823 0.217 0.000 1.009 160 V HN 0.284 nan 8.190 nan 0.000 0.436 161 P HA 0.133 nan 4.420 nan 0.000 0.264 161 P C 1.264 178.578 177.300 0.023 0.000 1.183 161 P CA 0.229 63.402 63.100 0.122 0.000 0.763 161 P CB 0.777 32.503 31.700 0.042 0.000 0.807 162 I N 2.178 122.696 120.570 -0.087 0.000 2.335 162 I HA -0.288 3.883 4.170 0.002 0.000 0.251 162 I C 2.074 177.911 176.117 -0.465 0.000 1.129 162 I CA 1.696 62.752 61.300 -0.406 0.000 1.402 162 I CB -0.754 37.105 38.000 -0.236 0.000 1.069 162 I HN 0.398 nan 8.210 nan 0.000 0.424 163 A N 1.029 123.689 122.820 -0.266 0.000 1.948 163 A HA -0.214 4.107 4.320 0.002 0.000 0.220 163 A C 2.272 179.646 177.584 -0.350 0.000 1.177 163 A CA 1.481 53.370 52.037 -0.246 0.000 0.636 163 A CB -0.763 18.154 19.000 -0.138 0.000 0.815 163 A HN 0.437 nan 8.150 nan 0.000 0.449 164 L N 0.333 121.297 121.223 -0.432 0.000 2.201 164 L HA -0.165 4.176 4.340 0.002 0.000 0.212 164 L C 3.005 179.324 176.870 -0.919 0.000 1.105 164 L CA 1.235 55.687 54.840 -0.648 0.000 0.775 164 L CB -0.478 41.217 42.059 -0.606 0.000 0.913 164 L HN 0.657 nan 8.230 nan 0.000 0.440 165 S N -0.035 114.926 115.700 -1.231 0.000 2.365 165 S HA -0.248 4.223 4.470 0.002 0.000 0.225 165 S C 2.179 176.454 174.600 -0.542 0.000 1.039 165 S CA 1.677 59.060 58.200 -1.361 0.000 1.033 165 S CB -0.397 61.783 63.200 -1.700 0.000 0.887 165 S HN 0.267 nan 8.310 nan 0.000 0.447 166 K N 0.776 120.924 120.400 -0.420 0.000 2.103 166 K HA 0.117 4.438 4.320 0.002 0.000 0.204 166 K C 2.300 178.818 176.600 -0.137 0.000 1.052 166 K CA 1.181 57.337 56.287 -0.218 0.000 0.945 166 K CB -0.819 31.571 32.500 -0.183 0.000 0.722 166 K HN 0.784 nan 8.250 nan 0.000 0.443 167 E N -0.685 119.411 120.200 -0.173 0.000 2.047 167 E HA -0.172 4.179 4.350 0.002 0.000 0.191 167 E C 1.803 178.465 176.600 0.103 0.000 0.987 167 E CA 1.311 57.675 56.400 -0.061 0.000 0.799 167 E CB -0.119 29.524 29.700 -0.095 0.000 0.752 167 E HN 0.495 nan 8.360 nan 0.000 0.449 168 Y N 0.052 120.333 120.300 -0.032 0.000 2.293 168 Y HA -0.046 4.505 4.550 0.002 0.000 0.291 168 Y C 2.249 178.159 175.900 0.017 0.000 1.137 168 Y CA 0.730 58.846 58.100 0.026 0.000 1.202 168 Y CB -1.068 37.454 38.460 0.104 0.000 0.990 168 Y HN 0.149 nan 8.280 nan 0.000 0.537 169 A N -0.817 122.085 122.820 0.137 0.000 1.969 169 A HA -0.127 4.193 4.320 0.002 0.000 0.218 169 A C 2.474 180.091 177.584 0.056 0.000 1.169 169 A CA 1.775 53.858 52.037 0.076 0.000 0.635 169 A CB -0.722 18.289 19.000 0.018 0.000 0.810 169 A HN 0.369 nan 8.150 nan 0.000 0.445 170 S N -0.166 115.563 115.700 0.048 0.000 2.371 170 S HA -0.027 4.444 4.470 0.002 0.000 0.224 170 S C 1.784 176.413 174.600 0.049 0.000 1.029 170 S CA 1.220 59.443 58.200 0.038 0.000 0.978 170 S CB -0.418 62.797 63.200 0.025 0.000 0.833 170 S HN 0.550 nan 8.310 nan 0.000 0.466 171 I N 1.358 121.973 120.570 0.074 0.000 2.179 171 I HA -0.079 4.092 4.170 0.002 0.000 0.242 171 I C 0.405 176.548 176.117 0.044 0.000 1.088 171 I CA 1.069 62.407 61.300 0.063 0.000 1.357 171 I CB -0.191 37.860 38.000 0.085 0.000 1.051 171 I HN 0.157 nan 8.210 nan 0.000 0.409 172 I N 1.406 122.007 120.570 0.051 0.000 2.291 172 I HA 0.059 4.230 4.170 0.002 0.000 0.292 172 I C 0.232 176.373 176.117 0.041 0.000 1.064 172 I CA -0.199 61.123 61.300 0.038 0.000 1.269 172 I CB 0.426 38.449 38.000 0.037 0.000 1.418 172 I HN 0.023 nan 8.210 nan 0.000 0.485 173 S N 4.717 120.437 115.700 0.033 0.000 2.537 173 S HA 0.235 4.706 4.470 0.002 0.000 0.286 173 S C 1.302 175.925 174.600 0.039 0.000 1.299 173 S CA 0.447 58.666 58.200 0.032 0.000 1.067 173 S CB 0.976 64.192 63.200 0.026 0.000 0.864 173 S HN 1.077 nan 8.310 nan 0.000 0.494 174 G N 2.354 111.178 108.800 0.040 0.000 2.234 174 G HA2 -0.339 3.622 3.960 0.002 0.000 0.260 174 G HA3 -0.339 3.622 3.960 0.002 0.000 0.260 174 G C 0.324 175.264 174.900 0.066 0.000 0.987 174 G CA 0.221 45.350 45.100 0.050 0.000 0.625 174 G HN 1.365 nan 8.290 nan 0.000 0.532 175 S N -0.186 115.550 115.700 0.060 0.000 2.558 175 S HA 0.298 4.769 4.470 0.002 0.000 0.291 175 S C 0.392 175.022 174.600 0.050 0.000 1.306 175 S CA 0.628 58.862 58.200 0.058 0.000 1.056 175 S CB 1.234 64.466 63.200 0.053 0.000 0.836 175 S HN 0.925 nan 8.310 nan 0.000 0.504 176 R N 2.073 122.593 120.500 0.034 0.000 2.215 176 R HA 0.486 4.826 4.340 0.002 0.000 0.336 176 R C -1.036 175.260 176.300 -0.007 0.000 0.996 176 R CA -0.838 55.275 56.100 0.022 0.000 0.847 176 R CB 0.455 30.783 30.300 0.047 0.000 1.127 176 R HN 0.684 nan 8.270 nan 0.000 0.465 177 L N 3.815 125.047 121.223 0.016 0.000 2.264 177 L HA 0.391 4.732 4.340 0.002 0.000 0.289 177 L C -0.939 175.948 176.870 0.027 0.000 1.044 177 L CA 0.152 55.012 54.840 0.033 0.000 0.807 177 L CB 1.410 43.478 42.059 0.016 0.000 1.192 177 L HN 0.610 nan 8.230 nan 0.000 0.425 178 E N 6.126 126.354 120.200 0.046 0.000 2.186 178 E HA 0.319 4.670 4.350 0.002 0.000 0.255 178 E C -0.876 175.778 176.600 0.090 0.000 0.881 178 E CA -0.535 55.890 56.400 0.041 0.000 0.752 178 E CB 1.574 31.276 29.700 0.003 0.000 1.176 178 E HN 0.440 nan 8.360 nan 0.000 0.421 179 I N 3.157 123.771 120.570 0.073 0.000 2.371 179 I HA 0.156 4.327 4.170 0.002 0.000 0.290 179 I C 0.357 176.520 176.117 0.076 0.000 1.028 179 I CA -0.645 60.710 61.300 0.093 0.000 1.345 179 I CB 0.875 38.902 38.000 0.045 0.000 1.407 179 I HN 0.084 nan 8.210 nan 0.000 0.501 180 V N 6.580 126.552 119.914 0.097 0.000 2.347 180 V HA 0.221 4.342 4.120 0.002 0.000 0.280 180 V C 0.440 176.568 176.094 0.058 0.000 1.021 180 V CA -0.926 61.419 62.300 0.075 0.000 0.847 180 V CB 1.122 33.002 31.823 0.095 0.000 0.990 180 V HN 0.584 nan 8.190 nan 0.000 0.444 181 E N 3.075 123.300 120.200 0.042 0.000 2.392 181 E HA 0.313 4.664 4.350 0.002 0.000 0.264 181 E C 1.279 177.896 176.600 0.028 0.000 1.024 181 E CA 0.965 57.384 56.400 0.031 0.000 0.903 181 E CB 0.993 30.708 29.700 0.025 0.000 0.963 181 E HN 1.039 nan 8.360 nan 0.000 0.432 182 G N 2.060 110.874 108.800 0.024 0.000 2.157 182 G HA2 -0.267 3.694 3.960 0.002 0.000 0.248 182 G HA3 -0.267 3.694 3.960 0.002 0.000 0.248 182 G C 0.368 175.275 174.900 0.012 0.000 0.979 182 G CA 0.528 45.639 45.100 0.019 0.000 0.650 182 G HN 0.561 nan 8.290 nan 0.000 0.529 183 S N -0.408 115.300 115.700 0.013 0.000 2.503 183 S HA 0.779 5.250 4.470 0.002 0.000 0.301 183 S C 1.057 175.659 174.600 0.004 0.000 1.087 183 S CA 0.721 58.918 58.200 -0.004 0.000 1.042 183 S CB 1.323 64.517 63.200 -0.009 0.000 1.043 183 S HN 1.330 nan 8.310 nan 0.000 0.489 184 G N 1.784 110.583 108.800 -0.002 0.000 2.624 184 G HA2 0.144 4.105 3.960 0.002 0.000 0.217 184 G HA3 0.144 4.105 3.960 0.002 0.000 0.217 184 G C 0.669 175.587 174.900 0.030 0.000 1.506 184 G CA 0.296 45.411 45.100 0.026 0.000 1.072 184 G HN 0.913 nan 8.290 nan 0.000 0.568 185 H N 1.097 120.138 119.070 -0.049 0.000 2.293 185 H HA 0.009 4.566 4.556 0.002 0.000 0.300 185 H C -1.059 174.183 175.328 -0.143 0.000 1.082 185 H CA 1.453 57.457 56.048 -0.073 0.000 1.308 185 H CB -0.671 29.079 29.762 -0.020 0.000 1.375 185 H HN 0.214 nan 8.280 nan 0.000 0.495 186 P HA 0.033 nan 4.420 nan 0.000 0.238 186 P C 0.595 177.347 177.300 -0.912 0.000 1.794 186 P CA 0.169 62.815 63.100 -0.757 0.000 1.088 186 P CB 0.804 32.078 31.700 -0.710 0.000 1.923 187 V N 2.148 121.663 119.914 -0.666 0.000 2.407 187 V HA -0.261 3.860 4.120 0.002 0.000 0.248 187 V C 2.051 177.857 176.094 -0.481 0.000 1.055 187 V CA 1.939 64.026 62.300 -0.354 0.000 1.049 187 V CB -1.706 30.127 31.823 0.017 0.000 0.662 187 V HN 0.409 nan 8.190 nan 0.000 0.455 188 Y N -1.319 118.599 120.300 -0.636 0.000 2.639 188 Y HA 0.134 4.685 4.550 0.002 0.000 0.297 188 Y C 1.904 177.558 175.900 -0.409 0.000 1.151 188 Y CA 0.769 58.373 58.100 -0.827 0.000 1.335 188 Y CB -0.821 36.911 38.460 -1.212 0.000 0.994 188 Y HN 0.197 nan 8.280 nan 0.000 0.548 189 I N 0.041 120.152 120.570 -0.766 0.000 3.039 189 I HA -0.032 4.139 4.170 0.002 0.000 0.270 189 I C 1.901 177.842 176.117 -0.294 0.000 1.150 189 I CA 0.455 61.470 61.300 -0.475 0.000 1.448 189 I CB 0.083 37.707 38.000 -0.628 0.000 1.197 189 I HN 0.112 nan 8.210 nan 0.000 0.450 190 E N 0.728 120.750 120.200 -0.297 0.000 2.190 190 E HA 0.007 4.358 4.350 0.002 0.000 0.191 190 E C 0.340 176.884 176.600 -0.092 0.000 0.978 190 E CA 0.646 56.949 56.400 -0.161 0.000 0.839 190 E CB 0.434 30.051 29.700 -0.139 0.000 0.787 190 E HN 0.079 nan 8.360 nan 0.000 0.473 191 K N 0.753 121.105 120.400 -0.079 0.000 3.084 191 K HA 0.166 4.487 4.320 0.002 0.000 0.172 191 K C -2.239 174.389 176.600 0.048 0.000 1.078 191 K CA -1.391 54.895 56.287 -0.002 0.000 0.875 191 K CB 1.394 33.911 32.500 0.028 0.000 1.064 191 K HN -0.008 nan 8.250 nan 0.000 0.597 192 P HA -0.168 nan 4.420 nan 0.000 0.217 192 P C 1.301 178.677 177.300 0.127 0.000 1.150 192 P CA 1.025 64.167 63.100 0.070 0.000 0.832 192 P CB 0.518 32.228 31.700 0.016 0.000 0.787 193 E N 0.221 120.468 120.200 0.079 0.000 2.072 193 E HA -0.199 4.152 4.350 0.002 0.000 0.191 193 E C 2.119 178.768 176.600 0.082 0.000 0.985 193 E CA 1.320 57.761 56.400 0.070 0.000 0.801 193 E CB -0.775 28.950 29.700 0.042 0.000 0.750 193 E HN 0.232 nan 8.360 nan 0.000 0.452 194 E N -0.515 119.738 120.200 0.088 0.000 2.107 194 E HA -0.049 4.302 4.350 0.002 0.000 0.191 194 E C 1.729 178.389 176.600 0.099 0.000 0.982 194 E CA 1.277 57.724 56.400 0.078 0.000 0.809 194 E CB -0.683 29.058 29.700 0.068 0.000 0.756 194 E HN 0.507 nan 8.360 nan 0.000 0.459 195 F N -0.030 119.935 119.950 0.025 0.000 2.091 195 F HA -0.232 4.295 4.527 0.001 0.000 0.299 195 F C 2.022 177.855 175.800 0.056 0.000 1.103 195 F CA 1.560 59.587 58.000 0.045 0.000 1.228 195 F CB -0.353 38.687 39.000 0.067 0.000 0.984 195 F HN -0.062 nan 8.300 nan 0.000 0.477 196 V N 0.707 120.725 119.914 0.173 0.000 2.343 196 V HA -0.297 3.824 4.120 0.002 0.000 0.247 196 V C 2.566 178.671 176.094 0.019 0.000 1.051 196 V CA 2.257 64.607 62.300 0.084 0.000 1.036 196 V CB -0.750 31.119 31.823 0.077 0.000 0.654 196 V HN 0.312 nan 8.190 nan 0.000 0.451 197 R N -0.187 120.323 120.500 0.017 0.000 2.073 197 R HA -0.148 4.193 4.340 0.002 0.000 0.234 197 R C 2.245 178.534 176.300 -0.018 0.000 1.134 197 R CA 1.937 58.042 56.100 0.008 0.000 0.952 197 R CB -0.295 30.014 30.300 0.015 0.000 0.850 197 R HN 0.470 nan 8.270 nan 0.000 0.433 198 I N 0.197 120.728 120.570 -0.064 0.000 2.233 198 I HA -0.238 3.932 4.170 0.002 0.000 0.243 198 I C 2.479 178.527 176.117 -0.116 0.000 1.093 198 I CA 1.744 62.991 61.300 -0.089 0.000 1.380 198 I CB -0.370 37.554 38.000 -0.126 0.000 1.067 198 I HN 0.393 nan 8.210 nan 0.000 0.413 199 T N -1.675 112.740 114.554 -0.232 0.000 2.857 199 T HA -0.063 4.288 4.350 0.002 0.000 0.266 199 T C 1.865 176.528 174.700 -0.062 0.000 1.048 199 T CA 0.921 62.894 62.100 -0.213 0.000 1.139 199 T CB -0.820 67.825 68.868 -0.372 0.000 0.874 199 T HN 0.106 nan 8.240 nan 0.000 0.455 200 V N 2.410 122.335 119.914 0.018 0.000 2.343 200 V HA -0.161 3.960 4.120 0.002 0.000 0.247 200 V C 2.586 178.685 176.094 0.009 0.000 1.051 200 V CA 2.266 64.588 62.300 0.038 0.000 1.036 200 V CB -0.919 30.956 31.823 0.087 0.000 0.654 200 V HN 0.567 nan 8.190 nan 0.000 0.451 201 D N -0.625 119.786 120.400 0.019 0.000 2.117 201 D HA -0.249 4.392 4.640 0.002 0.000 0.197 201 D C 1.954 178.274 176.300 0.034 0.000 0.987 201 D CA 1.442 55.456 54.000 0.023 0.000 0.829 201 D CB -0.191 40.625 40.800 0.027 0.000 0.961 201 D HN 0.372 nan 8.370 nan 0.000 0.460 202 F N 0.750 120.642 119.950 -0.096 0.000 2.095 202 F HA -0.116 4.412 4.527 0.001 0.000 0.298 202 F C 1.848 177.587 175.800 -0.102 0.000 1.104 202 F CA 1.386 59.326 58.000 -0.100 0.000 1.232 202 F CB -0.327 38.592 39.000 -0.136 0.000 0.987 202 F HN 0.009 nan 8.300 nan 0.000 0.475 203 L N -0.080 121.026 121.223 -0.194 0.000 2.141 203 L HA -0.152 4.189 4.340 0.002 0.000 0.209 203 L C 2.561 179.359 176.870 -0.120 0.000 1.094 203 L CA 1.189 55.848 54.840 -0.301 0.000 0.763 203 L CB -0.601 41.179 42.059 -0.465 0.000 0.908 203 L HN 0.060 nan 8.230 nan 0.000 0.437 204 R N -0.110 120.348 120.500 -0.070 0.000 2.189 204 R HA -0.065 4.276 4.340 0.002 0.000 0.223 204 R C 1.457 177.718 176.300 -0.065 0.000 1.092 204 R CA 0.820 56.906 56.100 -0.023 0.000 0.989 204 R CB -0.212 30.086 30.300 -0.003 0.000 0.876 204 R HN 0.394 nan 8.270 nan 0.000 0.457 205 N N 0.314 118.939 118.700 -0.125 0.000 2.412 205 N HA -0.015 4.726 4.740 0.002 0.000 0.184 205 N C 0.445 175.840 175.510 -0.191 0.000 1.101 205 N CA 0.112 53.082 53.050 -0.134 0.000 0.881 205 N CB 0.088 38.508 38.487 -0.111 0.000 0.969 205 N HN 0.042 nan 8.380 nan 0.000 0.459 206 L N 0.000 121.064 121.223 -0.265 0.000 2.949 206 L HA 0.000 4.341 4.340 0.002 0.000 0.249 206 L CA 0.000 54.666 54.840 -0.290 0.000 0.813 206 L CB 0.000 41.858 42.059 -0.336 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502