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 3jtl_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.738 174.700 0.063 0.000 1.109 1 T CA 0.000 62.131 62.100 0.052 0.000 1.349 1 T CB 0.000 68.900 68.868 0.053 0.000 0.612 2 T N 2.474 117.059 114.554 0.052 0.000 2.937 2 T HA 0.755 5.105 4.350 -0.000 0.000 0.297 2 T C -0.410 174.311 174.700 0.035 0.000 0.991 2 T CA -0.754 61.379 62.100 0.055 0.000 0.990 2 T CB 1.587 70.489 68.868 0.056 0.000 0.991 2 T HN 0.914 nan 8.240 nan 0.000 0.440 3 T N -0.105 114.469 114.554 0.034 0.000 2.900 3 T HA 0.853 5.203 4.350 -0.000 0.000 0.295 3 T C -1.063 173.638 174.700 0.001 0.000 1.044 3 T CA -0.845 61.269 62.100 0.022 0.000 0.995 3 T CB 1.945 70.837 68.868 0.041 0.000 1.072 3 T HN 0.529 nan 8.240 nan 0.000 0.473 4 V N 0.963 120.869 119.914 -0.014 0.000 2.971 4 V HA 0.920 5.040 4.120 -0.000 0.000 0.309 4 V C -0.482 175.597 176.094 -0.024 0.000 1.130 4 V CA 0.018 62.288 62.300 -0.050 0.000 0.964 4 V CB 1.955 33.722 31.823 -0.092 0.000 1.029 4 V HN 1.513 nan 8.190 nan 0.000 0.427 5 G N 5.961 114.746 108.800 -0.024 0.000 2.707 5 G HA2 0.713 4.673 3.960 -0.000 0.000 0.299 5 G HA3 0.713 4.673 3.960 -0.000 0.000 0.299 5 G C -1.247 173.660 174.900 0.011 0.000 1.442 5 G CA -0.373 44.734 45.100 0.011 0.000 1.009 5 G HN 1.387 nan 8.290 nan 0.000 0.515 6 I N -0.046 120.539 120.570 0.026 0.000 2.828 6 I HA 0.895 5.065 4.170 -0.000 0.000 0.302 6 I C -0.148 176.019 176.117 0.083 0.000 1.101 6 I CA -0.938 60.395 61.300 0.055 0.000 1.031 6 I CB 2.779 40.828 38.000 0.080 0.000 1.231 6 I HN 0.503 nan 8.210 nan 0.000 0.427 7 T N 3.239 117.858 114.554 0.109 0.000 2.918 7 T HA 0.786 5.136 4.350 -0.000 0.000 0.286 7 T C -0.389 174.404 174.700 0.155 0.000 1.026 7 T CA -0.559 61.596 62.100 0.091 0.000 1.031 7 T CB 1.885 70.768 68.868 0.024 0.000 1.046 7 T HN 0.712 nan 8.240 nan 0.000 0.479 8 L N 0.501 121.772 121.223 0.079 0.000 2.532 8 L HA 0.562 4.902 4.340 -0.000 0.000 0.245 8 L C 1.772 178.649 176.870 0.011 0.000 1.319 8 L CA -1.220 53.653 54.840 0.055 0.000 1.365 8 L CB 0.735 42.813 42.059 0.031 0.000 1.736 8 L HN 0.635 nan 8.230 nan 0.000 0.517 9 K N -0.115 120.280 120.400 -0.008 0.000 1.985 9 K HA -0.082 4.238 4.320 -0.000 0.000 0.210 9 K C -0.047 176.537 176.600 -0.026 0.000 1.047 9 K CA 1.775 58.050 56.287 -0.019 0.000 0.932 9 K CB 0.191 32.678 32.500 -0.022 0.000 0.716 9 K HN 0.432 nan 8.250 nan 0.000 0.439 10 D N -0.811 119.576 120.400 -0.021 0.000 2.819 10 D HA 0.290 4.930 4.640 -0.000 0.000 0.326 10 D C -1.351 174.940 176.300 -0.014 0.000 1.408 10 D CA 0.035 54.020 54.000 -0.025 0.000 0.811 10 D CB 1.307 42.093 40.800 -0.024 0.000 1.148 10 D HN 0.227 nan 8.370 nan 0.000 0.457 11 A N -0.299 122.517 122.820 -0.006 0.000 2.587 11 A HA 0.741 5.061 4.320 -0.000 0.000 0.293 11 A C -1.247 176.349 177.584 0.020 0.000 1.087 11 A CA -0.584 51.458 52.037 0.007 0.000 0.692 11 A CB 1.827 20.829 19.000 0.004 0.000 1.291 11 A HN -0.055 nan 8.150 nan 0.000 0.407 12 V N 1.478 121.409 119.914 0.029 0.000 2.638 12 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 12 V C -0.807 175.299 176.094 0.019 0.000 1.052 12 V CA -0.201 62.123 62.300 0.041 0.000 0.885 12 V CB 1.628 33.494 31.823 0.072 0.000 0.999 12 V HN 0.714 nan 8.190 nan 0.000 0.424 13 I N 5.169 125.751 120.570 0.020 0.000 2.465 13 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 13 I C -0.476 175.641 176.117 -0.001 0.000 1.014 13 I CA -0.397 60.898 61.300 -0.007 0.000 1.093 13 I CB 1.900 39.897 38.000 -0.005 0.000 1.267 13 I HN 0.401 nan 8.210 nan 0.000 0.431 14 M N 5.388 124.978 119.600 -0.017 0.000 2.395 14 M HA 0.807 5.287 4.480 -0.000 0.000 0.307 14 M C -0.810 175.480 176.300 -0.017 0.000 1.091 14 M CA -0.601 54.701 55.300 0.002 0.000 0.919 14 M CB 2.534 35.160 32.600 0.042 0.000 1.662 14 M HN 0.665 nan 8.290 nan 0.000 0.440 15 A N 1.507 124.320 122.820 -0.012 0.000 2.515 15 A HA 0.940 5.260 4.320 -0.000 0.000 0.298 15 A C -0.496 177.081 177.584 -0.011 0.000 1.059 15 A CA -0.551 51.474 52.037 -0.020 0.000 0.698 15 A CB 1.841 20.824 19.000 -0.028 0.000 1.289 15 A HN 0.863 nan 8.150 nan 0.000 0.404 16 T N -1.202 113.342 114.554 -0.015 0.000 2.742 16 T HA 0.846 5.196 4.350 -0.000 0.000 0.282 16 T C -0.466 174.225 174.700 -0.015 0.000 1.025 16 T CA -0.260 61.834 62.100 -0.009 0.000 1.020 16 T CB 1.550 70.413 68.868 -0.007 0.000 1.317 16 T HN 0.990 nan 8.240 nan 0.000 0.538 17 E N -0.423 119.772 120.200 -0.008 0.000 2.404 17 E HA 0.609 4.959 4.350 -0.000 0.000 0.264 17 E C -0.154 176.440 176.600 -0.010 0.000 0.946 17 E CA -1.170 55.224 56.400 -0.011 0.000 0.806 17 E CB 1.004 30.701 29.700 -0.005 0.000 1.334 17 E HN 0.525 nan 8.360 nan 0.000 0.429 18 R N -0.145 120.350 120.500 -0.009 0.000 2.577 18 R HA 0.274 4.614 4.340 -0.000 0.000 0.344 18 R C -0.066 176.239 176.300 0.008 0.000 1.037 18 R CA -0.331 55.764 56.100 -0.009 0.000 1.102 18 R CB 0.423 30.712 30.300 -0.018 0.000 1.313 18 R HN 0.436 nan 8.270 nan 0.000 0.561 19 R N 1.033 121.540 120.500 0.013 0.000 2.410 19 R HA 0.343 4.683 4.340 -0.000 0.000 0.288 19 R C -0.905 175.409 176.300 0.025 0.000 1.051 19 R CA -0.191 55.919 56.100 0.017 0.000 1.021 19 R CB 1.159 31.465 30.300 0.010 0.000 1.032 19 R HN -0.187 nan 8.270 nan 0.000 0.481 20 V N 4.077 124.007 119.914 0.028 0.000 2.443 20 V HA 0.301 4.421 4.120 -0.000 0.000 0.293 20 V C -0.409 175.662 176.094 -0.039 0.000 1.021 20 V CA -0.732 61.585 62.300 0.028 0.000 0.848 20 V CB 1.755 33.637 31.823 0.099 0.000 0.998 20 V HN 1.012 nan 8.190 nan 0.000 0.424 21 T N 2.925 117.457 114.554 -0.036 0.000 2.855 21 T HA 0.680 5.030 4.350 -0.000 0.000 0.281 21 T C -0.398 174.265 174.700 -0.062 0.000 1.007 21 T CA -0.857 61.202 62.100 -0.069 0.000 1.009 21 T CB 1.724 70.585 68.868 -0.012 0.000 0.983 21 T HN 0.318 nan 8.240 nan 0.000 0.455 22 M N 2.769 122.310 119.600 -0.099 0.000 2.268 22 M HA 0.439 4.919 4.480 -0.000 0.000 0.340 22 M C 0.234 176.565 176.300 0.052 0.000 1.099 22 M CA -0.105 55.178 55.300 -0.028 0.000 1.053 22 M CB -0.572 31.997 32.600 -0.051 0.000 1.284 22 M HN 1.158 nan 8.290 nan 0.000 0.410 23 E N 2.233 122.464 120.200 0.051 0.000 2.684 23 E HA -0.294 4.056 4.350 -0.000 0.000 0.278 23 E C 0.375 177.023 176.600 0.079 0.000 1.319 23 E CA 1.878 58.320 56.400 0.069 0.000 1.404 23 E CB -0.685 29.065 29.700 0.083 0.000 1.935 23 E HN 0.826 nan 8.360 nan 0.000 0.581 24 N N 0.472 119.232 118.700 0.101 0.000 2.398 24 N HA 0.080 4.820 4.740 -0.000 0.000 0.188 24 N C 0.110 175.719 175.510 0.165 0.000 1.122 24 N CA 0.326 53.436 53.050 0.099 0.000 0.866 24 N CB 0.182 38.711 38.487 0.071 0.000 0.970 24 N HN 0.147 nan 8.380 nan 0.000 0.462 25 F N 2.250 122.191 119.950 -0.013 0.000 2.375 25 F HA 0.433 4.960 4.527 -0.000 0.000 0.362 25 F C -0.323 175.454 175.800 -0.039 0.000 1.129 25 F CA -2.611 55.374 58.000 -0.026 0.000 1.154 25 F CB 0.089 39.072 39.000 -0.029 0.000 1.205 25 F HN -0.073 nan 8.300 nan 0.000 0.513 26 I N 8.513 129.146 120.570 0.105 0.000 2.357 26 I HA -0.055 4.115 4.170 -0.000 0.000 0.300 26 I C 1.533 177.423 176.117 -0.378 0.000 1.159 26 I CA 0.069 61.303 61.300 -0.109 0.000 1.339 26 I CB 0.329 38.327 38.000 -0.004 0.000 1.458 26 I HN 0.678 nan 8.210 nan 0.000 0.577 27 M N 4.103 123.303 119.600 -0.666 0.000 2.156 27 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 27 M C 0.477 176.266 176.300 -0.852 0.000 1.067 27 M CA 1.528 56.254 55.300 -0.956 0.000 1.131 27 M CB -0.096 31.906 32.600 -0.996 0.000 1.368 27 M HN 0.512 nan 8.290 nan 0.000 0.416 28 H N -0.328 118.647 119.070 -0.158 0.000 2.667 28 H HA 0.280 4.836 4.556 -0.000 0.000 0.353 28 H C -0.086 175.207 175.328 -0.058 0.000 1.072 28 H CA -0.368 55.629 56.048 -0.086 0.000 1.214 28 H CB 1.193 30.915 29.762 -0.067 0.000 1.600 28 H HN 0.042 nan 8.280 nan 0.000 0.527 29 K N 0.885 121.331 120.400 0.078 0.000 2.426 29 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 29 K C 0.537 177.156 176.600 0.032 0.000 1.028 29 K CA 0.314 56.623 56.287 0.037 0.000 1.047 29 K CB 0.732 33.246 32.500 0.024 0.000 0.821 29 K HN 0.365 nan 8.250 nan 0.000 0.513 30 N N 0.764 119.490 118.700 0.044 0.000 2.622 30 N HA 0.067 4.807 4.740 -0.000 0.000 0.293 30 N C -0.622 174.880 175.510 -0.014 0.000 1.788 30 N CA -0.073 52.982 53.050 0.009 0.000 0.860 30 N CB 1.134 39.623 38.487 0.004 0.000 1.388 30 N HN 0.110 nan 8.380 nan 0.000 0.496 31 G N 0.494 109.291 108.800 -0.006 0.000 2.588 31 G HA2 0.264 4.224 3.960 -0.000 0.000 0.281 31 G HA3 0.264 4.224 3.960 -0.000 0.000 0.281 31 G C -0.436 174.436 174.900 -0.046 0.000 1.236 31 G CA -0.149 44.935 45.100 -0.026 0.000 0.969 31 G HN 0.166 nan 8.290 nan 0.000 0.504 32 K N -0.483 119.884 120.400 -0.055 0.000 2.463 32 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 32 K C -0.102 176.386 176.600 -0.186 0.000 0.942 32 K CA -0.582 55.598 56.287 -0.178 0.000 0.814 32 K CB 1.113 33.446 32.500 -0.277 0.000 1.122 32 K HN 0.393 nan 8.250 nan 0.000 0.425 33 K N 3.131 123.410 120.400 -0.201 0.000 2.438 33 K HA 0.151 4.471 4.320 -0.000 0.000 0.206 33 K C -0.551 176.015 176.600 -0.057 0.000 1.081 33 K CA -0.352 55.920 56.287 -0.026 0.000 1.053 33 K CB 0.639 33.157 32.500 0.030 0.000 0.908 33 K HN 0.275 nan 8.250 nan 0.000 0.556 34 L N 0.785 121.818 121.223 -0.318 0.000 2.333 34 L HA 0.555 4.895 4.340 -0.000 0.000 0.280 34 L C -1.547 175.105 176.870 -0.362 0.000 1.004 34 L CA -0.513 54.239 54.840 -0.147 0.000 0.820 34 L CB 0.726 42.746 42.059 -0.065 0.000 1.247 34 L HN -0.130 nan 8.230 nan 0.000 0.416 35 F N 2.494 122.479 119.950 0.059 0.000 2.565 35 F HA 0.479 5.006 4.527 -0.000 0.000 0.313 35 F C -0.122 175.612 175.800 -0.110 0.000 1.091 35 F CA -0.540 57.452 58.000 -0.014 0.000 0.915 35 F CB 1.955 40.931 39.000 -0.040 0.000 1.208 35 F HN 0.467 nan 8.300 nan 0.000 0.453 36 Q N 3.570 123.257 119.800 -0.189 0.000 2.267 36 Q HA 0.440 4.779 4.340 -0.000 0.000 0.255 36 Q C 0.256 176.121 176.000 -0.226 0.000 0.923 36 Q CA -0.160 55.286 55.803 -0.595 0.000 0.925 36 Q CB 1.019 29.074 28.738 -1.139 0.000 1.195 36 Q HN 0.877 nan 8.270 nan 0.000 0.417 37 I N -0.534 119.941 120.570 -0.159 0.000 4.288 37 I HA 0.507 4.677 4.170 -0.000 0.000 0.331 37 I C -0.116 175.946 176.117 -0.091 0.000 1.322 37 I CA -0.260 60.984 61.300 -0.093 0.000 1.149 37 I CB 0.752 38.718 38.000 -0.056 0.000 1.112 37 I HN 0.391 nan 8.210 nan 0.000 0.403 38 D N 0.160 120.497 120.400 -0.106 0.000 2.825 38 D HA 0.302 4.942 4.640 -0.000 0.000 0.327 38 D C 0.706 176.915 176.300 -0.152 0.000 1.277 38 D CA -0.045 53.901 54.000 -0.091 0.000 0.950 38 D CB 1.887 42.666 40.800 -0.035 0.000 1.438 38 D HN -0.176 nan 8.370 nan 0.000 0.526 39 T N -0.421 114.007 114.554 -0.212 0.000 2.777 39 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 39 T C 0.592 174.967 174.700 -0.542 0.000 1.040 39 T CA 1.480 63.291 62.100 -0.481 0.000 1.141 39 T CB -0.191 68.208 68.868 -0.781 0.000 0.868 39 T HN 0.333 nan 8.240 nan 0.000 0.444 40 Y N 1.129 121.479 120.300 0.084 0.000 2.698 40 Y HA 0.415 4.965 4.550 -0.000 0.000 0.261 40 Y C 0.099 176.080 175.900 0.134 0.000 1.104 40 Y CA -0.882 57.292 58.100 0.123 0.000 1.145 40 Y CB 0.080 38.597 38.460 0.096 0.000 1.191 40 Y HN -0.021 nan 8.280 nan 0.000 0.564 41 T N -0.306 114.366 114.554 0.197 0.000 2.916 41 T HA 0.744 5.093 4.350 -0.000 0.000 0.298 41 T C 0.146 174.936 174.700 0.150 0.000 1.031 41 T CA -0.824 61.378 62.100 0.169 0.000 0.993 41 T CB 2.020 70.941 68.868 0.087 0.000 1.045 41 T HN 0.351 nan 8.240 nan 0.000 0.454 42 G N 1.311 110.245 108.800 0.224 0.000 2.569 42 G HA2 0.779 4.739 3.960 -0.000 0.000 0.300 42 G HA3 0.779 4.739 3.960 -0.000 0.000 0.300 42 G C -1.545 173.462 174.900 0.178 0.000 1.269 42 G CA -0.770 44.472 45.100 0.238 0.000 0.959 42 G HN 0.704 nan 8.290 nan 0.000 0.478 43 M N 1.307 121.015 119.600 0.179 0.000 2.386 43 M HA 0.528 5.008 4.480 -0.000 0.000 0.293 43 M C -0.512 175.907 176.300 0.198 0.000 1.120 43 M CA -0.648 54.742 55.300 0.150 0.000 0.909 43 M CB 2.518 35.173 32.600 0.092 0.000 1.661 43 M HN 0.729 nan 8.290 nan 0.000 0.452 44 T N 2.718 117.364 114.554 0.153 0.000 2.856 44 T HA 0.791 5.140 4.350 -0.000 0.000 0.283 44 T C -0.599 174.180 174.700 0.131 0.000 1.008 44 T CA -0.782 61.408 62.100 0.150 0.000 0.997 44 T CB 1.153 70.081 68.868 0.100 0.000 0.992 44 T HN 0.649 nan 8.240 nan 0.000 0.454 45 I N 0.304 120.962 120.570 0.147 0.000 2.509 45 I HA 0.929 5.099 4.170 -0.000 0.000 0.293 45 I C -0.449 175.721 176.117 0.089 0.000 1.020 45 I CA -1.381 59.984 61.300 0.108 0.000 1.088 45 I CB 1.705 39.775 38.000 0.117 0.000 1.267 45 I HN 0.953 nan 8.210 nan 0.000 0.430 46 A N 3.889 126.749 122.820 0.067 0.000 2.469 46 A HA 1.046 5.366 4.320 -0.000 0.000 0.299 46 A C 0.091 177.706 177.584 0.052 0.000 1.098 46 A CA -0.184 51.890 52.037 0.061 0.000 0.737 46 A CB 1.164 20.201 19.000 0.061 0.000 1.312 46 A HN 2.009 nan 8.150 nan 0.000 0.414 47 G N -0.848 107.982 108.800 0.049 0.000 2.428 47 G HA2 0.337 4.297 3.960 -0.000 0.000 0.202 47 G HA3 0.337 4.297 3.960 -0.000 0.000 0.202 47 G C -0.749 174.176 174.900 0.041 0.000 1.247 47 G CA -0.287 44.839 45.100 0.044 0.000 1.020 47 G HN 1.984 nan 8.290 nan 0.000 0.529 48 L N 1.137 122.383 121.223 0.039 0.000 2.534 48 L HA 0.379 4.719 4.340 -0.000 0.000 0.271 48 L C 1.995 178.885 176.870 0.032 0.000 1.178 48 L CA 0.886 55.746 54.840 0.034 0.000 0.907 48 L CB 0.965 43.041 42.059 0.030 0.000 1.164 48 L HN 0.910 nan 8.230 nan 0.000 0.482 49 V N 5.123 125.055 119.914 0.031 0.000 2.295 49 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 49 V C 2.260 178.362 176.094 0.014 0.000 1.049 49 V CA 1.897 64.216 62.300 0.031 0.000 1.024 49 V CB -1.813 30.033 31.823 0.038 0.000 0.648 49 V HN 0.990 nan 8.190 nan 0.000 0.447 50 G N 0.102 108.908 108.800 0.011 0.000 2.476 50 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 50 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 50 G C 1.279 176.174 174.900 -0.008 0.000 1.164 50 G CA 1.330 46.429 45.100 -0.002 0.000 0.768 50 G HN 0.504 nan 8.290 nan 0.000 0.560 51 D N 0.784 121.197 120.400 0.022 0.000 2.097 51 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 51 D C 2.891 179.191 176.300 -0.001 0.000 0.984 51 D CA 1.218 55.266 54.000 0.080 0.000 0.826 51 D CB -0.578 40.308 40.800 0.144 0.000 0.973 51 D HN 0.281 nan 8.370 nan 0.000 0.460 52 A N 0.926 123.734 122.820 -0.020 0.000 1.892 52 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 52 A C 2.144 179.636 177.584 -0.154 0.000 1.188 52 A CA 1.795 53.791 52.037 -0.068 0.000 0.631 52 A CB -0.739 18.256 19.000 -0.009 0.000 0.822 52 A HN 0.252 nan 8.150 nan 0.000 0.447 53 Q N -0.641 119.080 119.800 -0.132 0.000 2.050 53 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 53 Q C 2.181 178.032 176.000 -0.249 0.000 0.980 53 Q CA 1.694 57.379 55.803 -0.197 0.000 0.840 53 Q CB -0.439 28.234 28.738 -0.107 0.000 0.898 53 Q HN 0.482 nan 8.270 nan 0.000 0.424 54 V N 1.401 121.177 119.914 -0.229 0.000 2.317 54 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 54 V C 2.217 177.940 176.094 -0.619 0.000 1.065 54 V CA 1.746 63.824 62.300 -0.369 0.000 1.049 54 V CB -0.582 31.051 31.823 -0.316 0.000 0.651 54 V HN 0.358 nan 8.190 nan 0.000 0.450 55 L N -0.815 120.096 121.223 -0.520 0.000 2.093 55 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 55 L C 2.450 179.123 176.870 -0.327 0.000 1.085 55 L CA 0.952 55.494 54.840 -0.498 0.000 0.755 55 L CB -0.538 41.251 42.059 -0.451 0.000 0.904 55 L HN 0.195 nan 8.230 nan 0.000 0.435 56 V N -0.086 119.615 119.914 -0.355 0.000 2.343 56 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 56 V C 2.629 178.558 176.094 -0.276 0.000 1.051 56 V CA 1.742 63.801 62.300 -0.402 0.000 1.036 56 V CB -0.575 30.772 31.823 -0.794 0.000 0.654 56 V HN 0.423 nan 8.190 nan 0.000 0.451 57 R N -1.236 119.128 120.500 -0.228 0.000 2.081 57 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 57 R C 2.353 178.691 176.300 0.064 0.000 1.131 57 R CA 1.870 57.919 56.100 -0.084 0.000 0.960 57 R CB -0.515 29.758 30.300 -0.045 0.000 0.856 57 R HN 0.560 nan 8.270 nan 0.000 0.436 58 Y N -0.009 120.219 120.300 -0.121 0.000 2.165 58 Y HA -0.259 4.290 4.550 -0.000 0.000 0.286 58 Y C 2.635 178.474 175.900 -0.102 0.000 1.155 58 Y CA 0.259 58.299 58.100 -0.099 0.000 1.164 58 Y CB -0.039 38.355 38.460 -0.111 0.000 0.978 58 Y HN 0.032 nan 8.280 nan 0.000 0.513 59 M N 0.397 120.025 119.600 0.047 0.000 2.077 59 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 59 M C 1.961 178.241 176.300 -0.033 0.000 1.070 59 M CA 1.548 56.835 55.300 -0.022 0.000 1.125 59 M CB -1.020 31.537 32.600 -0.073 0.000 1.339 59 M HN 0.142 nan 8.290 nan 0.000 0.409 60 K N 0.059 120.429 120.400 -0.050 0.000 2.034 60 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 60 K C 2.054 178.640 176.600 -0.023 0.000 1.051 60 K CA 1.903 58.163 56.287 -0.046 0.000 0.931 60 K CB -0.396 32.070 32.500 -0.056 0.000 0.715 60 K HN 0.330 nan 8.250 nan 0.000 0.446 61 A N 1.552 124.368 122.820 -0.007 0.000 1.841 61 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 61 A C 2.123 179.703 177.584 -0.007 0.000 1.199 61 A CA 2.093 54.126 52.037 -0.006 0.000 0.621 61 A CB -0.634 18.364 19.000 -0.003 0.000 0.835 61 A HN 0.348 nan 8.150 nan 0.000 0.445 62 E N 0.052 120.247 120.200 -0.008 0.000 2.268 62 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 62 E C 1.710 178.328 176.600 0.029 0.000 0.995 62 E CA 0.941 57.341 56.400 -0.001 0.000 0.836 62 E CB -0.375 29.313 29.700 -0.019 0.000 0.763 62 E HN 0.608 nan 8.360 nan 0.000 0.491 63 L N -0.052 121.173 121.223 0.004 0.000 2.209 63 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 63 L C 2.503 179.401 176.870 0.048 0.000 1.094 63 L CA 1.075 55.919 54.840 0.006 0.000 0.790 63 L CB -0.290 41.743 42.059 -0.043 0.000 0.932 63 L HN 0.238 nan 8.230 nan 0.000 0.447 64 E N 0.703 120.917 120.200 0.023 0.000 2.106 64 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 64 E C 2.216 178.839 176.600 0.039 0.000 0.984 64 E CA 0.892 57.304 56.400 0.021 0.000 0.806 64 E CB 0.110 29.809 29.700 -0.002 0.000 0.750 64 E HN 0.273 nan 8.360 nan 0.000 0.458 65 L N 0.230 121.477 121.223 0.040 0.000 2.093 65 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 65 L C 2.141 179.044 176.870 0.056 0.000 1.085 65 L CA 1.555 56.413 54.840 0.030 0.000 0.755 65 L CB -0.619 41.448 42.059 0.014 0.000 0.904 65 L HN 0.246 nan 8.230 nan 0.000 0.435 66 Y N 0.281 120.565 120.300 -0.027 0.000 2.145 66 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 66 Y C 2.904 178.796 175.900 -0.014 0.000 1.145 66 Y CA 2.183 60.270 58.100 -0.022 0.000 1.148 66 Y CB -0.177 38.269 38.460 -0.023 0.000 0.981 66 Y HN 0.154 nan 8.280 nan 0.000 0.507 67 R N 0.045 120.671 120.500 0.210 0.000 2.105 67 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 67 R C 2.049 178.370 176.300 0.034 0.000 1.135 67 R CA 1.933 58.114 56.100 0.134 0.000 0.967 67 R CB -0.401 29.958 30.300 0.099 0.000 0.861 67 R HN 0.457 nan 8.270 nan 0.000 0.442 68 L N -0.173 121.054 121.223 0.007 0.000 2.109 68 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 68 L C 2.374 179.213 176.870 -0.050 0.000 1.086 68 L CA 1.184 56.014 54.840 -0.017 0.000 0.760 68 L CB -0.351 41.700 42.059 -0.014 0.000 0.910 68 L HN 0.243 nan 8.230 nan 0.000 0.437 69 Q N -0.311 119.434 119.800 -0.091 0.000 2.311 69 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 69 Q C 1.908 177.804 176.000 -0.173 0.000 0.954 69 Q CA 0.942 56.665 55.803 -0.133 0.000 0.885 69 Q CB 0.213 28.846 28.738 -0.175 0.000 0.963 69 Q HN 0.291 nan 8.270 nan 0.000 0.471 70 R N -0.681 119.696 120.500 -0.205 0.000 2.344 70 R HA 0.211 4.551 4.340 -0.000 0.000 0.209 70 R C -0.004 176.257 176.300 -0.065 0.000 0.886 70 R CA -0.013 55.972 56.100 -0.193 0.000 1.040 70 R CB 0.605 30.686 30.300 -0.364 0.000 1.114 70 R HN -0.019 nan 8.270 nan 0.000 0.547 71 R N -0.670 119.812 120.500 -0.029 0.000 3.847 71 R HA -0.152 4.188 4.340 -0.000 0.000 0.304 71 R C -0.624 175.704 176.300 0.047 0.000 1.203 71 R CA 1.120 57.227 56.100 0.012 0.000 0.835 71 R CB -2.227 28.075 30.300 0.004 0.000 1.253 71 R HN 0.218 nan 8.270 nan 0.000 0.516 72 V N -3.055 116.907 119.914 0.080 0.000 3.114 72 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 72 V C -0.290 175.920 176.094 0.193 0.000 1.168 72 V CA -1.295 61.080 62.300 0.125 0.000 1.015 72 V CB 2.404 34.297 31.823 0.116 0.000 1.050 72 V HN 0.188 nan 8.190 nan 0.000 0.433 73 N N 2.893 121.698 118.700 0.176 0.000 2.518 73 N HA 0.396 5.136 4.740 -0.000 0.000 0.266 73 N C -0.060 175.513 175.510 0.105 0.000 1.196 73 N CA -0.252 52.893 53.050 0.158 0.000 0.947 73 N CB 0.810 39.399 38.487 0.169 0.000 1.098 73 N HN 0.948 nan 8.380 nan 0.000 0.450 74 M N 2.860 122.419 119.600 -0.069 0.000 2.303 74 M HA 0.101 4.581 4.480 -0.000 0.000 0.350 74 M C -2.180 174.006 176.300 -0.189 0.000 1.518 74 M CA -1.034 54.017 55.300 -0.414 0.000 1.070 74 M CB 0.411 32.553 32.600 -0.763 0.000 1.910 74 M HN 0.323 nan 8.290 nan 0.000 0.458 75 P HA -0.084 nan 4.420 nan 0.000 0.265 75 P C 0.616 177.826 177.300 -0.150 0.000 1.187 75 P CA -0.146 62.899 63.100 -0.093 0.000 0.766 75 P CB 0.315 31.965 31.700 -0.082 0.000 0.820 76 I N 2.081 122.586 120.570 -0.109 0.000 2.286 76 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 76 I C 2.021 177.940 176.117 -0.330 0.000 1.115 76 I CA 1.698 62.928 61.300 -0.117 0.000 1.392 76 I CB -1.173 36.865 38.000 0.064 0.000 1.065 76 I HN 0.562 nan 8.210 nan 0.000 0.418 77 E N 1.048 121.035 120.200 -0.355 0.000 2.153 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 77 E C 2.292 178.631 176.600 -0.434 0.000 0.988 77 E CA 1.190 57.277 56.400 -0.521 0.000 0.811 77 E CB 0.137 29.721 29.700 -0.193 0.000 0.746 77 E HN 0.451 nan 8.360 nan 0.000 0.466 78 A N 0.330 122.973 122.820 -0.295 0.000 1.898 78 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 78 A C 2.378 179.791 177.584 -0.285 0.000 1.181 78 A CA 1.261 53.146 52.037 -0.253 0.000 0.620 78 A CB -0.648 18.210 19.000 -0.236 0.000 0.819 78 A HN 0.209 nan 8.150 nan 0.000 0.442 79 V N -0.000 119.731 119.914 -0.305 0.000 2.282 79 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 79 V C 3.062 178.989 176.094 -0.278 0.000 1.057 79 V CA 2.153 64.297 62.300 -0.261 0.000 1.032 79 V CB -1.247 30.451 31.823 -0.208 0.000 0.645 79 V HN 0.628 nan 8.190 nan 0.000 0.447 80 A N -0.412 122.145 122.820 -0.439 0.000 1.902 80 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 80 A C 2.391 179.797 177.584 -0.297 0.000 1.181 80 A CA 2.428 54.190 52.037 -0.460 0.000 0.623 80 A CB -0.961 17.427 19.000 -1.020 0.000 0.818 80 A HN 0.520 nan 8.150 nan 0.000 0.443 81 T N 0.223 114.602 114.554 -0.292 0.000 2.788 81 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 81 T C 1.815 176.441 174.700 -0.124 0.000 1.044 81 T CA 1.406 63.404 62.100 -0.170 0.000 1.139 81 T CB -0.384 68.398 68.868 -0.144 0.000 0.867 81 T HN 0.295 nan 8.240 nan 0.000 0.454 82 L N 1.077 122.217 121.223 -0.137 0.000 1.989 82 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 82 L C 2.198 179.020 176.870 -0.081 0.000 1.071 82 L CA 1.662 56.444 54.840 -0.097 0.000 0.749 82 L CB -0.873 41.122 42.059 -0.108 0.000 0.890 82 L HN 0.240 nan 8.230 nan 0.000 0.431 83 L N -1.473 119.689 121.223 -0.102 0.000 2.046 83 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 83 L C 2.595 179.428 176.870 -0.062 0.000 1.077 83 L CA 1.308 56.096 54.840 -0.088 0.000 0.747 83 L CB -0.605 41.394 42.059 -0.100 0.000 0.896 83 L HN 0.273 nan 8.230 nan 0.000 0.432 84 S N -0.030 115.632 115.700 -0.063 0.000 2.368 84 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 84 S C 1.778 176.364 174.600 -0.022 0.000 1.044 84 S CA 1.755 59.933 58.200 -0.038 0.000 1.062 84 S CB -0.279 62.896 63.200 -0.042 0.000 0.931 84 S HN 0.467 nan 8.310 nan 0.000 0.440 85 N N 0.713 119.398 118.700 -0.025 0.000 2.142 85 N HA 0.002 4.742 4.740 -0.000 0.000 0.186 85 N C 1.784 177.302 175.510 0.013 0.000 1.023 85 N CA 1.107 54.152 53.050 -0.008 0.000 0.852 85 N CB -0.383 38.097 38.487 -0.012 0.000 0.998 85 N HN 0.442 nan 8.380 nan 0.000 0.424 86 M N 0.085 119.693 119.600 0.013 0.000 2.086 86 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 86 M C 1.696 178.059 176.300 0.105 0.000 1.067 86 M CA 1.315 56.647 55.300 0.054 0.000 1.116 86 M CB -0.265 32.344 32.600 0.015 0.000 1.348 86 M HN 0.034 nan 8.290 nan 0.000 0.407 87 L N 0.323 121.586 121.223 0.066 0.000 2.109 87 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 87 L C 2.217 179.129 176.870 0.070 0.000 1.086 87 L CA 1.514 56.425 54.840 0.119 0.000 0.760 87 L CB -1.236 40.857 42.059 0.056 0.000 0.910 87 L HN 0.395 nan 8.230 nan 0.000 0.437 88 N N -0.352 118.363 118.700 0.024 0.000 2.106 88 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 88 N C 1.833 177.341 175.510 -0.003 0.000 1.029 88 N CA 1.112 54.155 53.050 -0.012 0.000 0.848 88 N CB 0.135 38.612 38.487 -0.017 0.000 1.007 88 N HN 0.400 nan 8.380 nan 0.000 0.423 89 Q N -0.034 119.783 119.800 0.029 0.000 2.156 89 Q HA -0.158 4.182 4.340 -0.000 0.000 0.211 89 Q C 1.297 177.322 176.000 0.041 0.000 0.995 89 Q CA 1.913 57.740 55.803 0.039 0.000 0.877 89 Q CB 0.059 28.831 28.738 0.055 0.000 0.920 89 Q HN 0.409 nan 8.270 nan 0.000 0.416 90 V N -1.653 118.290 119.914 0.048 0.000 2.933 90 V HA 0.163 4.283 4.120 -0.000 0.000 0.374 90 V C 1.078 177.158 176.094 -0.024 0.000 1.321 90 V CA -0.045 62.268 62.300 0.021 0.000 1.290 90 V CB -0.050 31.774 31.823 0.001 0.000 1.346 90 V HN 0.274 nan 8.190 nan 0.000 0.560 91 K N 0.015 120.361 120.400 -0.090 0.000 2.160 91 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 91 K C 1.400 177.842 176.600 -0.262 0.000 1.047 91 K CA 2.132 58.288 56.287 -0.218 0.000 0.930 91 K CB -0.600 31.677 32.500 -0.371 0.000 0.720 91 K HN 0.570 nan 8.250 nan 0.000 0.450 92 Y N 0.106 120.404 120.300 -0.003 0.000 2.490 92 Y HA 0.228 4.778 4.550 -0.000 0.000 0.281 92 Y C 1.021 176.906 175.900 -0.024 0.000 1.174 92 Y CA -0.065 58.029 58.100 -0.010 0.000 1.295 92 Y CB 0.480 38.936 38.460 -0.007 0.000 1.062 92 Y HN -0.002 nan 8.280 nan 0.000 0.522 93 M N 1.206 120.839 119.600 0.054 0.000 3.951 93 M HA 0.240 4.719 4.480 -0.000 0.000 0.444 93 M C -2.818 173.422 176.300 -0.100 0.000 1.957 93 M CA -1.395 53.897 55.300 -0.012 0.000 0.521 93 M CB 1.135 33.724 32.600 -0.019 0.000 1.436 93 M HN -0.144 nan 8.290 nan 0.000 0.525 94 P HA 0.219 nan 4.420 nan 0.000 0.276 94 P C -1.177 176.027 177.300 -0.161 0.000 1.261 94 P CA -0.103 62.939 63.100 -0.096 0.000 0.800 94 P CB 0.487 32.172 31.700 -0.025 0.000 1.066 95 Y N -0.074 120.213 120.300 -0.022 0.000 2.402 95 Y HA 0.198 4.748 4.550 -0.000 0.000 0.333 95 Y C 1.334 177.220 175.900 -0.024 0.000 1.076 95 Y CA 0.076 58.157 58.100 -0.032 0.000 1.299 95 Y CB 0.181 38.613 38.460 -0.047 0.000 1.197 95 Y HN 0.047 nan 8.280 nan 0.000 0.517 96 M N 6.300 125.960 119.600 0.099 0.000 3.176 96 M HA 0.313 4.793 4.480 -0.000 0.000 0.284 96 M C -0.927 175.410 176.300 0.061 0.000 1.392 96 M CA -0.372 54.964 55.300 0.060 0.000 1.520 96 M CB -0.390 32.230 32.600 0.034 0.000 1.100 96 M HN 0.489 nan 8.290 nan 0.000 0.555 97 V N -0.906 119.047 119.914 0.065 0.000 3.160 97 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 97 V C -1.127 174.992 176.094 0.041 0.000 1.181 97 V CA -0.839 61.491 62.300 0.049 0.000 1.047 97 V CB 2.469 34.315 31.823 0.038 0.000 1.068 97 V HN 0.583 nan 8.190 nan 0.000 0.441 98 Q N 1.118 120.942 119.800 0.040 0.000 2.269 98 Q HA 0.643 4.983 4.340 -0.000 0.000 0.263 98 Q C -1.854 174.174 176.000 0.047 0.000 0.983 98 Q CA -0.423 55.407 55.803 0.045 0.000 0.777 98 Q CB 2.287 31.057 28.738 0.053 0.000 1.273 98 Q HN 0.796 nan 8.270 nan 0.000 0.440 99 L N 3.557 124.806 121.223 0.043 0.000 2.334 99 L HA 0.609 4.949 4.340 -0.000 0.000 0.276 99 L C -0.626 176.286 176.870 0.070 0.000 1.014 99 L CA -0.855 54.011 54.840 0.044 0.000 0.815 99 L CB 1.505 43.572 42.059 0.013 0.000 1.268 99 L HN 0.402 nan 8.230 nan 0.000 0.428 100 L N 3.341 124.614 121.223 0.082 0.000 2.307 100 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 100 L C -0.732 176.206 176.870 0.114 0.000 1.023 100 L CA -0.770 54.132 54.840 0.104 0.000 0.810 100 L CB 2.234 44.350 42.059 0.095 0.000 1.231 100 L HN 0.274 nan 8.230 nan 0.000 0.423 101 V N 2.392 122.394 119.914 0.146 0.000 2.378 101 V HA 0.679 4.799 4.120 -0.000 0.000 0.288 101 V C 0.320 176.539 176.094 0.209 0.000 1.016 101 V CA -0.384 62.002 62.300 0.142 0.000 0.840 101 V CB 1.601 33.473 31.823 0.081 0.000 0.994 101 V HN 0.884 nan 8.190 nan 0.000 0.431 102 G N 2.430 111.341 108.800 0.185 0.000 2.524 102 G HA2 0.882 4.841 3.960 -0.000 0.000 0.310 102 G HA3 0.882 4.841 3.960 -0.000 0.000 0.310 102 G C -0.341 174.682 174.900 0.206 0.000 1.279 102 G CA -0.190 45.030 45.100 0.200 0.000 0.974 102 G HN 1.183 nan 8.290 nan 0.000 0.484 103 G N -0.592 108.340 108.800 0.220 0.000 2.320 103 G HA2 0.430 4.390 3.960 -0.000 0.000 0.296 103 G HA3 0.430 4.390 3.960 -0.000 0.000 0.296 103 G C -1.876 173.156 174.900 0.221 0.000 1.306 103 G CA -0.734 44.500 45.100 0.224 0.000 0.836 103 G HN 0.626 nan 8.290 nan 0.000 0.517 104 I N 2.072 122.764 120.570 0.203 0.000 2.418 104 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 104 I C -0.146 176.028 176.117 0.095 0.000 1.008 104 I CA -0.461 60.911 61.300 0.121 0.000 1.104 104 I CB 1.299 39.295 38.000 -0.006 0.000 1.264 104 I HN 0.863 nan 8.210 nan 0.000 0.438 105 D N 3.409 123.894 120.400 0.141 0.000 3.016 105 D HA 0.036 4.676 4.640 -0.000 0.000 0.237 105 D C 1.537 177.859 176.300 0.037 0.000 1.275 105 D CA 0.646 54.694 54.000 0.081 0.000 1.231 105 D CB -0.339 40.519 40.800 0.097 0.000 0.924 105 D HN 0.444 nan 8.370 nan 0.000 0.200 106 T N -2.197 112.404 114.554 0.077 0.000 2.896 106 T HA 0.370 4.720 4.350 -0.000 0.000 0.263 106 T C 0.961 175.678 174.700 0.028 0.000 1.050 106 T CA 0.745 62.870 62.100 0.042 0.000 1.140 106 T CB -0.414 68.486 68.868 0.054 0.000 0.877 106 T HN 0.513 nan 8.240 nan 0.000 0.457 107 A N 1.628 124.482 122.820 0.057 0.000 2.464 107 A HA 0.877 5.197 4.320 -0.000 0.000 0.268 107 A C -2.918 174.590 177.584 -0.127 0.000 1.244 107 A CA -2.161 49.835 52.037 -0.069 0.000 0.871 107 A CB 0.884 19.799 19.000 -0.143 0.000 1.400 107 A HN 0.309 nan 8.150 nan 0.000 0.455 108 P HA 0.607 nan 4.420 nan 0.000 0.287 108 P C -1.457 175.586 177.300 -0.429 0.000 1.279 108 P CA -0.061 62.932 63.100 -0.178 0.000 0.867 108 P CB 1.127 32.773 31.700 -0.090 0.000 1.127 109 H N -1.006 118.097 119.070 0.055 0.000 3.085 109 H HA 0.370 4.926 4.556 -0.000 0.000 0.356 109 H C -1.335 174.026 175.328 0.055 0.000 1.178 109 H CA -0.608 55.460 56.048 0.033 0.000 1.214 109 H CB 1.871 31.730 29.762 0.161 0.000 1.881 109 H HN 0.067 nan 8.280 nan 0.000 0.538 110 V N 3.608 123.552 119.914 0.049 0.000 2.588 110 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 110 V C -0.834 175.210 176.094 -0.082 0.000 1.042 110 V CA -0.587 61.752 62.300 0.064 0.000 0.877 110 V CB 1.704 33.541 31.823 0.024 0.000 0.996 110 V HN 0.481 nan 8.190 nan 0.000 0.425 111 F N 2.014 121.998 119.950 0.056 0.000 2.532 111 F HA 0.656 5.183 4.527 -0.000 0.000 0.321 111 F C 0.374 176.194 175.800 0.033 0.000 1.089 111 F CA -0.381 57.640 58.000 0.035 0.000 0.926 111 F CB 2.364 41.374 39.000 0.017 0.000 1.168 111 F HN 0.417 nan 8.300 nan 0.000 0.459 112 S N 3.924 119.748 115.700 0.208 0.000 2.478 112 S HA 0.818 5.288 4.470 -0.000 0.000 0.312 112 S C -1.004 173.672 174.600 0.127 0.000 1.094 112 S CA -0.379 57.904 58.200 0.138 0.000 1.081 112 S CB 0.363 63.624 63.200 0.103 0.000 1.007 112 S HN 0.483 nan 8.310 nan 0.000 0.475 113 I N 4.134 124.759 120.570 0.092 0.000 2.466 113 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 113 I C -0.700 175.442 176.117 0.042 0.000 1.026 113 I CA -0.798 60.538 61.300 0.060 0.000 1.078 113 I CB 2.185 40.205 38.000 0.033 0.000 1.249 113 I HN 0.667 nan 8.210 nan 0.000 0.429 114 D N 4.793 125.212 120.400 0.032 0.000 2.478 114 D HA 0.457 5.097 4.640 -0.000 0.000 0.263 114 D C 0.908 177.220 176.300 0.021 0.000 1.153 114 D CA -0.713 53.302 54.000 0.026 0.000 1.038 114 D CB 1.066 41.878 40.800 0.019 0.000 1.120 114 D HN 0.479 nan 8.370 nan 0.000 0.564 115 A N -0.625 122.208 122.820 0.022 0.000 2.209 115 A HA 0.268 4.588 4.320 -0.000 0.000 0.212 115 A C 1.721 179.314 177.584 0.014 0.000 1.158 115 A CA 1.152 53.209 52.037 0.032 0.000 0.742 115 A CB -0.901 18.119 19.000 0.033 0.000 0.790 115 A HN 0.626 nan 8.150 nan 0.000 0.472 116 A N -2.065 120.749 122.820 -0.010 0.000 2.390 116 A HA 0.471 4.791 4.320 -0.000 0.000 0.232 116 A C 1.536 179.104 177.584 -0.026 0.000 1.233 116 A CA 0.925 52.937 52.037 -0.042 0.000 0.907 116 A CB -0.503 18.456 19.000 -0.068 0.000 0.967 116 A HN 1.717 nan 8.150 nan 0.000 0.512 117 G N -1.160 107.637 108.800 -0.005 0.000 2.141 117 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.242 117 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.242 117 G C 0.626 175.525 174.900 -0.002 0.000 0.982 117 G CA 0.090 45.187 45.100 -0.004 0.000 0.662 117 G HN 1.395 nan 8.290 nan 0.000 0.527 118 G N -0.049 108.753 108.800 0.004 0.000 2.364 118 G HA2 0.564 4.524 3.960 -0.000 0.000 0.267 118 G HA3 0.564 4.524 3.960 -0.000 0.000 0.267 118 G C 0.112 175.033 174.900 0.035 0.000 1.233 118 G CA 0.958 46.066 45.100 0.015 0.000 0.885 118 G HN 1.251 nan 8.290 nan 0.000 0.490 119 S N 1.157 116.890 115.700 0.054 0.000 2.500 119 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 119 S C -0.724 173.974 174.600 0.163 0.000 1.092 119 S CA -0.587 57.680 58.200 0.113 0.000 1.030 119 S CB 1.661 64.911 63.200 0.084 0.000 1.031 119 S HN 0.561 nan 8.310 nan 0.000 0.483 120 V N 4.066 124.096 119.914 0.194 0.000 2.808 120 V HA 0.474 4.594 4.120 -0.000 0.000 0.308 120 V C -0.407 175.680 176.094 -0.012 0.000 1.099 120 V CA -0.827 61.536 62.300 0.105 0.000 0.920 120 V CB 1.914 33.757 31.823 0.033 0.000 1.014 120 V HN 0.962 nan 8.190 nan 0.000 0.425 121 E N 2.434 122.496 120.200 -0.229 0.000 2.249 121 E HA 0.526 4.876 4.350 -0.000 0.000 0.280 121 E C -1.352 175.070 176.600 -0.297 0.000 1.016 121 E CA -0.263 55.781 56.400 -0.595 0.000 0.830 121 E CB 1.499 30.693 29.700 -0.843 0.000 1.081 121 E HN 0.758 nan 8.360 nan 0.000 0.395 122 D N 1.669 121.910 120.400 -0.265 0.000 2.610 122 D HA 0.222 4.862 4.640 -0.000 0.000 0.271 122 D C 0.661 176.825 176.300 -0.226 0.000 1.174 122 D CA -0.587 53.282 54.000 -0.218 0.000 0.949 122 D CB 1.192 41.877 40.800 -0.192 0.000 1.430 122 D HN 0.488 nan 8.370 nan 0.000 0.467 123 I N -1.457 118.948 120.570 -0.276 0.000 3.059 123 I HA 0.222 4.392 4.170 -0.000 0.000 0.270 123 I C -0.313 175.680 176.117 -0.208 0.000 1.238 123 I CA 0.414 61.584 61.300 -0.217 0.000 1.478 123 I CB -0.195 37.708 38.000 -0.161 0.000 1.097 123 I HN 0.260 nan 8.210 nan 0.000 0.455 124 Y N 0.077 120.237 120.300 -0.233 0.000 2.638 124 Y HA 0.893 5.443 4.550 -0.000 0.000 0.335 124 Y C -0.927 174.881 175.900 -0.153 0.000 1.155 124 Y CA -1.642 56.309 58.100 -0.249 0.000 1.046 124 Y CB 0.673 38.872 38.460 -0.434 0.000 1.303 124 Y HN 0.039 nan 8.280 nan 0.000 0.460 125 A N 0.963 123.832 122.820 0.082 0.000 2.605 125 A HA 0.769 5.089 4.320 -0.000 0.000 0.294 125 A C -1.492 176.032 177.584 -0.100 0.000 1.062 125 A CA -0.176 51.895 52.037 0.056 0.000 0.682 125 A CB 1.512 20.571 19.000 0.098 0.000 1.278 125 A HN 1.262 nan 8.150 nan 0.000 0.410 126 S N -0.387 115.234 115.700 -0.132 0.000 2.569 126 S HA 0.919 5.389 4.470 -0.000 0.000 0.280 126 S C -0.497 174.172 174.600 0.116 0.000 1.111 126 S CA 0.368 58.513 58.200 -0.092 0.000 0.887 126 S CB 1.693 64.720 63.200 -0.288 0.000 1.095 126 S HN 2.028 nan 8.310 nan 0.000 0.476 127 T N -0.117 114.487 114.554 0.084 0.000 2.883 127 T HA 0.895 5.245 4.350 -0.000 0.000 0.301 127 T C 0.244 174.995 174.700 0.085 0.000 1.158 127 T CA -0.108 62.053 62.100 0.101 0.000 1.007 127 T CB 0.784 69.703 68.868 0.086 0.000 1.186 127 T HN 2.009 nan 8.240 nan 0.000 0.499 128 G N 0.796 109.646 108.800 0.082 0.000 2.663 128 G HA2 0.053 4.013 3.960 -0.000 0.000 0.686 128 G HA3 0.053 4.013 3.960 -0.000 0.000 0.686 128 G C 0.671 175.623 174.900 0.086 0.000 1.288 128 G CA 0.360 45.506 45.100 0.077 0.000 0.836 128 G HN 1.921 nan 8.290 nan 0.000 0.584 129 S N -1.020 114.732 115.700 0.087 0.000 2.440 129 S HA 0.071 4.541 4.470 -0.000 0.000 0.238 129 S C 2.272 176.969 174.600 0.161 0.000 1.010 129 S CA 1.978 60.239 58.200 0.102 0.000 0.972 129 S CB -0.113 63.147 63.200 0.099 0.000 0.774 129 S HN 2.143 nan 8.310 nan 0.000 0.501 130 G N 1.299 110.210 108.800 0.185 0.000 2.985 130 G HA2 0.120 4.080 3.960 -0.000 0.000 0.209 130 G HA3 0.120 4.080 3.960 -0.000 0.000 0.209 130 G C 1.397 176.457 174.900 0.267 0.000 1.165 130 G CA 0.439 45.729 45.100 0.317 0.000 0.776 130 G HN 0.682 nan 8.290 nan 0.000 0.541 131 S N 1.668 117.457 115.700 0.148 0.000 2.399 131 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 131 S C 0.181 174.883 174.600 0.170 0.000 1.022 131 S CA 1.098 59.388 58.200 0.150 0.000 0.983 131 S CB -0.812 62.502 63.200 0.190 0.000 0.803 131 S HN 0.277 nan 8.310 nan 0.000 0.480 132 P HA 0.078 nan 4.420 nan 0.000 0.221 132 P C 0.836 178.041 177.300 -0.159 0.000 1.150 132 P CA 0.748 63.776 63.100 -0.120 0.000 0.800 132 P CB -0.266 31.205 31.700 -0.382 0.000 0.787 133 F N -0.835 119.164 119.950 0.081 0.000 2.206 133 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 133 F C 2.367 178.181 175.800 0.022 0.000 1.090 133 F CA 0.839 58.866 58.000 0.045 0.000 1.323 133 F CB -1.765 37.250 39.000 0.024 0.000 1.028 133 F HN -0.278 nan 8.300 nan 0.000 0.492 134 V N -1.005 119.010 119.914 0.169 0.000 2.295 134 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 134 V C 2.077 178.130 176.094 -0.068 0.000 1.049 134 V CA 1.780 64.082 62.300 0.003 0.000 1.024 134 V CB -0.865 30.908 31.823 -0.083 0.000 0.648 134 V HN 0.265 nan 8.190 nan 0.000 0.447 135 Y N 1.328 121.618 120.300 -0.018 0.000 2.274 135 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 135 Y C 2.462 178.349 175.900 -0.022 0.000 1.145 135 Y CA 1.496 59.582 58.100 -0.023 0.000 1.203 135 Y CB -0.980 37.482 38.460 0.004 0.000 0.984 135 Y HN 0.269 nan 8.280 nan 0.000 0.533 136 G N -0.694 108.186 108.800 0.134 0.000 2.433 136 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 136 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 136 G C 1.830 176.762 174.900 0.054 0.000 1.186 136 G CA 1.380 46.534 45.100 0.091 0.000 0.779 136 G HN 0.261 nan 8.290 nan 0.000 0.543 137 V N 1.140 121.074 119.914 0.033 0.000 2.255 137 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 137 V C 2.953 179.017 176.094 -0.050 0.000 1.051 137 V CA 1.645 63.944 62.300 -0.002 0.000 1.018 137 V CB -0.536 31.280 31.823 -0.011 0.000 0.641 137 V HN 0.340 nan 8.190 nan 0.000 0.445 138 L N -0.592 120.542 121.223 -0.148 0.000 2.046 138 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 138 L C 2.752 179.527 176.870 -0.158 0.000 1.077 138 L CA 1.441 56.091 54.840 -0.317 0.000 0.747 138 L CB -0.786 40.758 42.059 -0.857 0.000 0.896 138 L HN 0.339 nan 8.230 nan 0.000 0.432 139 E N -0.266 119.924 120.200 -0.016 0.000 2.130 139 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 139 E C 2.357 179.018 176.600 0.101 0.000 0.998 139 E CA 1.651 58.125 56.400 0.123 0.000 0.806 139 E CB -0.080 29.703 29.700 0.139 0.000 0.738 139 E HN 0.324 nan 8.360 nan 0.000 0.459 140 S N -0.084 115.652 115.700 0.059 0.000 2.371 140 S HA -0.061 4.409 4.470 -0.000 0.000 0.221 140 S C 1.692 176.321 174.600 0.049 0.000 1.036 140 S CA 0.777 59.008 58.200 0.052 0.000 0.965 140 S CB 0.149 63.371 63.200 0.036 0.000 0.845 140 S HN 0.204 nan 8.310 nan 0.000 0.475 141 Q N -0.995 118.828 119.800 0.037 0.000 2.319 141 Q HA 0.188 4.528 4.340 -0.000 0.000 0.209 141 Q C -0.574 175.451 176.000 0.041 0.000 0.884 141 Q CA -0.185 55.632 55.803 0.025 0.000 0.938 141 Q CB 0.438 29.178 28.738 0.004 0.000 1.098 141 Q HN 0.671 nan 8.270 nan 0.000 0.517 142 Y N 0.691 120.958 120.300 -0.055 0.000 2.304 142 Y HA 0.334 4.883 4.550 -0.000 0.000 0.328 142 Y C -0.576 175.336 175.900 0.020 0.000 1.123 142 Y CA -0.243 57.830 58.100 -0.044 0.000 1.218 142 Y CB 1.318 39.716 38.460 -0.104 0.000 1.207 142 Y HN -0.251 nan 8.280 nan 0.000 0.495 143 S N 4.031 119.287 115.700 -0.739 0.000 2.526 143 S HA 0.265 4.735 4.470 -0.000 0.000 0.293 143 S C 0.413 174.486 174.600 -0.879 0.000 1.092 143 S CA -0.696 57.147 58.200 -0.595 0.000 0.980 143 S CB 1.314 64.352 63.200 -0.270 0.000 1.048 143 S HN 0.938 nan 8.310 nan 0.000 0.483 144 E N 1.900 121.828 120.200 -0.453 0.000 2.160 144 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 144 E C 1.086 177.585 176.600 -0.168 0.000 0.991 144 E CA 0.927 57.200 56.400 -0.211 0.000 0.810 144 E CB 0.097 29.788 29.700 -0.015 0.000 0.742 144 E HN 0.418 nan 8.360 nan 0.000 0.466 145 K N 0.156 120.460 120.400 -0.161 0.000 2.439 145 K HA 0.032 4.352 4.320 -0.000 0.000 0.197 145 K C 0.851 177.381 176.600 -0.117 0.000 1.041 145 K CA 0.311 56.533 56.287 -0.108 0.000 0.970 145 K CB -0.246 32.204 32.500 -0.083 0.000 0.773 145 K HN 0.231 nan 8.250 nan 0.000 0.479 146 M N 2.138 121.634 119.600 -0.174 0.000 2.248 146 M HA -0.074 4.406 4.480 -0.000 0.000 0.343 146 M C 0.954 177.204 176.300 -0.083 0.000 1.243 146 M CA 0.495 55.713 55.300 -0.137 0.000 1.025 146 M CB 0.182 32.675 32.600 -0.178 0.000 1.759 146 M HN 0.139 nan 8.290 nan 0.000 0.452 147 T N 0.027 114.545 114.554 -0.060 0.000 2.788 147 T HA 0.186 4.536 4.350 -0.000 0.000 0.287 147 T C 1.103 175.783 174.700 -0.034 0.000 1.007 147 T CA -1.050 61.025 62.100 -0.041 0.000 1.005 147 T CB 0.822 69.670 68.868 -0.034 0.000 1.012 147 T HN 0.440 nan 8.240 nan 0.000 0.530 148 V N 1.545 121.445 119.914 -0.024 0.000 2.343 148 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 148 V C 2.425 178.506 176.094 -0.021 0.000 1.051 148 V CA 2.347 64.636 62.300 -0.019 0.000 1.036 148 V CB -1.003 30.810 31.823 -0.016 0.000 0.654 148 V HN 0.910 nan 8.190 nan 0.000 0.451 149 D N -0.472 119.914 120.400 -0.023 0.000 2.178 149 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 149 D C 2.203 178.488 176.300 -0.025 0.000 0.974 149 D CA 1.050 55.036 54.000 -0.023 0.000 0.841 149 D CB -0.109 40.679 40.800 -0.021 0.000 0.953 149 D HN 0.524 nan 8.370 nan 0.000 0.478 150 E N 0.016 120.198 120.200 -0.029 0.000 2.110 150 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 150 E C 2.226 178.808 176.600 -0.030 0.000 0.988 150 E CA 1.009 57.389 56.400 -0.034 0.000 0.804 150 E CB -0.156 29.516 29.700 -0.047 0.000 0.745 150 E HN 0.334 nan 8.360 nan 0.000 0.458 151 G N 0.704 109.489 108.800 -0.024 0.000 2.404 151 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 151 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 151 G C 1.733 176.628 174.900 -0.008 0.000 1.189 151 G CA 0.624 45.721 45.100 -0.005 0.000 0.789 151 G HN 0.118 nan 8.290 nan 0.000 0.533 152 V N 1.569 121.474 119.914 -0.016 0.000 2.317 152 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 152 V C 2.610 178.691 176.094 -0.023 0.000 1.065 152 V CA 2.366 64.652 62.300 -0.022 0.000 1.049 152 V CB -0.437 31.370 31.823 -0.027 0.000 0.651 152 V HN 0.283 nan 8.190 nan 0.000 0.450 153 D N -0.478 119.909 120.400 -0.022 0.000 2.117 153 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 153 D C 1.960 178.247 176.300 -0.022 0.000 0.987 153 D CA 1.170 55.156 54.000 -0.022 0.000 0.829 153 D CB -0.345 40.442 40.800 -0.022 0.000 0.961 153 D HN 0.363 nan 8.370 nan 0.000 0.460 154 L N 0.930 122.141 121.223 -0.020 0.000 2.042 154 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 154 L C 2.374 179.226 176.870 -0.030 0.000 1.076 154 L CA 1.475 56.303 54.840 -0.020 0.000 0.749 154 L CB -0.604 41.453 42.059 -0.004 0.000 0.893 154 L HN 0.067 nan 8.230 nan 0.000 0.432 155 V N -2.950 116.946 119.914 -0.030 0.000 2.453 155 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 155 V C 2.426 178.499 176.094 -0.035 0.000 1.048 155 V CA 1.711 63.986 62.300 -0.041 0.000 1.049 155 V CB -0.973 30.828 31.823 -0.038 0.000 0.672 155 V HN 0.404 nan 8.190 nan 0.000 0.457 156 I N 0.003 120.556 120.570 -0.030 0.000 2.264 156 I HA -0.195 3.974 4.170 -0.000 0.000 0.248 156 I C 3.022 179.124 176.117 -0.026 0.000 1.111 156 I CA 1.958 63.242 61.300 -0.027 0.000 1.382 156 I CB -0.377 37.608 38.000 -0.025 0.000 1.060 156 I HN 0.229 nan 8.210 nan 0.000 0.418 157 R N 0.553 121.038 120.500 -0.026 0.000 2.057 157 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 157 R C 2.485 178.771 176.300 -0.023 0.000 1.136 157 R CA 1.429 57.515 56.100 -0.023 0.000 0.952 157 R CB -0.381 29.907 30.300 -0.021 0.000 0.848 157 R HN 0.346 nan 8.270 nan 0.000 0.430 158 A N 1.458 124.260 122.820 -0.029 0.000 1.869 158 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 158 A C 2.135 179.712 177.584 -0.012 0.000 1.203 158 A CA 1.816 53.836 52.037 -0.028 0.000 0.638 158 A CB -0.797 18.163 19.000 -0.065 0.000 0.831 158 A HN 0.336 nan 8.150 nan 0.000 0.450 159 I N -0.542 120.016 120.570 -0.021 0.000 2.361 159 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 159 I C 2.460 178.565 176.117 -0.020 0.000 1.133 159 I CA 1.413 62.706 61.300 -0.013 0.000 1.413 159 I CB -0.356 37.634 38.000 -0.017 0.000 1.073 159 I HN 0.241 nan 8.210 nan 0.000 0.424 160 S N 0.547 116.231 115.700 -0.026 0.000 2.453 160 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 160 S C 2.157 176.727 174.600 -0.050 0.000 1.005 160 S CA 1.057 59.236 58.200 -0.035 0.000 0.949 160 S CB -0.049 63.133 63.200 -0.030 0.000 0.774 160 S HN 0.521 nan 8.310 nan 0.000 0.510 161 A N 1.720 124.514 122.820 -0.043 0.000 1.854 161 A HA 0.220 4.540 4.320 -0.000 0.000 0.214 161 A C 2.376 179.874 177.584 -0.142 0.000 1.192 161 A CA 1.472 53.471 52.037 -0.064 0.000 0.611 161 A CB -1.262 17.734 19.000 -0.008 0.000 0.832 161 A HN 0.488 nan 8.150 nan 0.000 0.442 162 A N 0.023 122.801 122.820 -0.070 0.000 1.917 162 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 162 A C 2.086 179.563 177.584 -0.179 0.000 1.182 162 A CA 2.147 54.130 52.037 -0.090 0.000 0.633 162 A CB -0.564 18.496 19.000 0.100 0.000 0.819 162 A HN 0.557 nan 8.150 nan 0.000 0.448 163 K N -0.769 119.569 120.400 -0.103 0.000 2.152 163 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 163 K C 2.146 178.668 176.600 -0.129 0.000 1.048 163 K CA 1.447 57.681 56.287 -0.089 0.000 0.933 163 K CB -0.096 32.370 32.500 -0.055 0.000 0.721 163 K HN 0.516 nan 8.250 nan 0.000 0.447 164 Q N -0.210 119.488 119.800 -0.170 0.000 2.389 164 Q HA -0.000 4.340 4.340 -0.000 0.000 0.204 164 Q C 1.000 176.860 176.000 -0.233 0.000 0.944 164 Q CA 0.753 56.458 55.803 -0.163 0.000 0.908 164 Q CB 0.586 29.244 28.738 -0.133 0.000 1.002 164 Q HN 0.185 nan 8.270 nan 0.000 0.493 165 R N 0.332 120.580 120.500 -0.420 0.000 2.600 165 R HA 0.191 4.531 4.340 -0.000 0.000 0.392 165 R C -0.678 175.343 176.300 -0.464 0.000 1.032 165 R CA 0.006 55.787 56.100 -0.532 0.000 1.139 165 R CB 0.772 30.502 30.300 -0.950 0.000 1.400 165 R HN -0.002 nan 8.270 nan 0.000 0.566 166 D N 0.115 120.357 120.400 -0.264 0.000 2.602 166 D HA 0.069 4.709 4.640 -0.000 0.000 0.245 166 D C 0.775 177.063 176.300 -0.020 0.000 1.325 166 D CA -0.217 53.756 54.000 -0.046 0.000 0.952 166 D CB 1.466 42.302 40.800 0.058 0.000 1.317 166 D HN -0.040 nan 8.370 nan 0.000 0.577 167 S N 2.024 117.729 115.700 0.008 0.000 2.522 167 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 167 S C 1.783 176.396 174.600 0.022 0.000 0.986 167 S CA 0.506 58.711 58.200 0.009 0.000 0.929 167 S CB 0.116 63.327 63.200 0.017 0.000 0.769 167 S HN 0.407 nan 8.310 nan 0.000 0.529 168 A N 0.827 123.669 122.820 0.037 0.000 2.167 168 A HA 0.396 4.716 4.320 -0.000 0.000 0.214 168 A C 1.067 178.671 177.584 0.033 0.000 1.151 168 A CA 0.125 52.186 52.037 0.040 0.000 0.735 168 A CB -0.143 18.891 19.000 0.056 0.000 0.802 168 A HN 0.439 nan 8.150 nan 0.000 0.467 169 S N -1.455 114.260 115.700 0.025 0.000 2.532 169 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 169 S C 0.071 174.670 174.600 -0.001 0.000 1.083 169 S CA 0.001 58.211 58.200 0.017 0.000 1.025 169 S CB 1.846 65.060 63.200 0.023 0.000 1.056 169 S HN 1.071 nan 8.310 nan 0.000 0.494 170 G N -0.138 108.661 108.800 -0.001 0.000 2.320 170 G HA2 0.612 4.572 3.960 -0.000 0.000 0.296 170 G HA3 0.612 4.572 3.960 -0.000 0.000 0.296 170 G C -0.354 174.543 174.900 -0.006 0.000 1.306 170 G CA 0.382 45.477 45.100 -0.008 0.000 0.836 170 G HN 1.503 nan 8.290 nan 0.000 0.517 171 G N -1.322 107.473 108.800 -0.007 0.000 2.685 171 G HA2 0.359 4.319 3.960 -0.000 0.000 0.387 171 G HA3 0.359 4.319 3.960 -0.000 0.000 0.387 171 G C 0.031 174.924 174.900 -0.012 0.000 1.324 171 G CA 0.461 45.557 45.100 -0.007 0.000 0.878 171 G HN 2.089 nan 8.290 nan 0.000 0.527 172 M N 0.062 119.654 119.600 -0.014 0.000 2.248 172 M HA 0.572 5.052 4.480 -0.000 0.000 0.337 172 M C 0.639 176.926 176.300 -0.022 0.000 1.121 172 M CA -0.172 55.117 55.300 -0.018 0.000 1.155 172 M CB 0.106 32.695 32.600 -0.018 0.000 1.514 172 M HN 0.442 nan 8.290 nan 0.000 0.452 173 I N 4.104 124.660 120.570 -0.023 0.000 2.371 173 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 173 I C -0.406 175.692 176.117 -0.031 0.000 1.028 173 I CA -0.439 60.846 61.300 -0.026 0.000 1.345 173 I CB 0.530 38.515 38.000 -0.025 0.000 1.407 173 I HN 0.557 nan 8.210 nan 0.000 0.501 174 D N 5.949 126.327 120.400 -0.037 0.000 2.210 174 D HA 0.513 5.153 4.640 -0.000 0.000 0.249 174 D C -0.504 175.770 176.300 -0.043 0.000 1.078 174 D CA -0.027 53.947 54.000 -0.043 0.000 0.875 174 D CB 2.029 42.795 40.800 -0.057 0.000 1.175 174 D HN 0.054 nan 8.370 nan 0.000 0.440 175 V N 0.490 120.374 119.914 -0.050 0.000 2.876 175 V HA 0.870 4.990 4.120 -0.000 0.000 0.312 175 V C -0.491 175.541 176.094 -0.104 0.000 1.085 175 V CA -0.956 61.306 62.300 -0.063 0.000 0.945 175 V CB 1.947 33.736 31.823 -0.056 0.000 1.017 175 V HN 0.686 nan 8.190 nan 0.000 0.428 176 A N 2.767 125.497 122.820 -0.151 0.000 2.422 176 A HA 0.907 5.227 4.320 -0.000 0.000 0.302 176 A C -1.328 176.100 177.584 -0.261 0.000 1.041 176 A CA -0.573 51.275 52.037 -0.314 0.000 0.708 176 A CB 2.013 20.675 19.000 -0.563 0.000 1.257 176 A HN 0.752 nan 8.150 nan 0.000 0.414 177 V N 2.956 122.712 119.914 -0.263 0.000 2.448 177 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 177 V C -0.496 175.512 176.094 -0.145 0.000 1.025 177 V CA -0.192 62.019 62.300 -0.149 0.000 0.859 177 V CB 1.415 33.186 31.823 -0.088 0.000 0.988 177 V HN 0.719 nan 8.190 nan 0.000 0.431 178 I N 4.957 125.493 120.570 -0.057 0.000 2.390 178 I HA 0.479 4.649 4.170 -0.000 0.000 0.283 178 I C 0.214 176.376 176.117 0.076 0.000 1.016 178 I CA -0.095 61.230 61.300 0.042 0.000 1.151 178 I CB 1.723 39.795 38.000 0.119 0.000 1.293 178 I HN 0.744 nan 8.210 nan 0.000 0.458 179 T N 1.124 115.736 114.554 0.097 0.000 2.908 179 T HA 0.423 4.773 4.350 -0.000 0.000 0.290 179 T C 0.690 175.434 174.700 0.073 0.000 1.034 179 T CA -0.891 61.246 62.100 0.062 0.000 1.010 179 T CB 2.574 71.465 68.868 0.038 0.000 1.068 179 T HN 0.483 nan 8.240 nan 0.000 0.481 180 R N 1.023 121.500 120.500 -0.038 0.000 2.096 180 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 180 R C 2.179 178.464 176.300 -0.026 0.000 1.127 180 R CA 1.758 57.760 56.100 -0.164 0.000 0.968 180 R CB -0.398 29.808 30.300 -0.157 0.000 0.861 180 R HN 0.779 nan 8.270 nan 0.000 0.440 181 K N -0.150 120.265 120.400 0.024 0.000 1.967 181 K HA -0.103 4.217 4.320 -0.000 0.000 0.212 181 K C 0.742 177.404 176.600 0.103 0.000 1.044 181 K CA 1.989 58.308 56.287 0.053 0.000 0.942 181 K CB -0.025 32.493 32.500 0.030 0.000 0.726 181 K HN 0.247 nan 8.250 nan 0.000 0.440 182 D N -0.172 120.290 120.400 0.103 0.000 2.349 182 D HA 0.105 4.745 4.640 -0.000 0.000 0.214 182 D C 0.917 177.309 176.300 0.153 0.000 1.063 182 D CA 0.700 54.763 54.000 0.105 0.000 0.847 182 D CB 0.726 41.563 40.800 0.062 0.000 0.933 182 D HN 0.520 nan 8.370 nan 0.000 0.513 183 G N 1.648 110.606 108.800 0.264 0.000 2.598 183 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 183 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 183 G C -0.537 174.502 174.900 0.231 0.000 1.302 183 G CA -0.467 44.832 45.100 0.332 0.000 0.903 183 G HN 0.325 nan 8.290 nan 0.000 0.575 184 Y N 0.938 121.276 120.300 0.064 0.000 2.587 184 Y HA 0.459 5.009 4.550 -0.000 0.000 0.344 184 Y C 0.644 176.558 175.900 0.025 0.000 1.061 184 Y CA -0.008 58.118 58.100 0.044 0.000 1.370 184 Y CB 0.369 38.834 38.460 0.009 0.000 1.163 184 Y HN 0.551 nan 8.280 nan 0.000 0.527 185 V N 6.747 126.584 119.914 -0.127 0.000 2.417 185 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 185 V C -0.339 175.622 176.094 -0.223 0.000 1.024 185 V CA -1.128 61.127 62.300 -0.075 0.000 0.861 185 V CB 1.496 33.295 31.823 -0.040 0.000 0.985 185 V HN 0.657 nan 8.190 nan 0.000 0.436 186 Q N 3.906 123.660 119.800 -0.077 0.000 2.322 186 Q HA 0.466 4.806 4.340 -0.000 0.000 0.256 186 Q C -0.757 175.215 176.000 -0.048 0.000 0.960 186 Q CA -0.494 55.264 55.803 -0.073 0.000 0.934 186 Q CB 1.054 29.831 28.738 0.066 0.000 1.200 186 Q HN 0.699 nan 8.270 nan 0.000 0.435 187 L N 7.012 128.194 121.223 -0.069 0.000 2.499 187 L HA 0.175 4.515 4.340 -0.000 0.000 0.273 187 L C -1.789 175.063 176.870 -0.030 0.000 1.195 187 L CA -1.450 53.363 54.840 -0.045 0.000 0.882 187 L CB -0.028 42.002 42.059 -0.049 0.000 1.133 187 L HN 0.485 nan 8.230 nan 0.000 0.483 188 P HA 0.098 nan 4.420 nan 0.000 0.275 188 P C 0.470 177.760 177.300 -0.017 0.000 1.228 188 P CA -0.399 62.692 63.100 -0.015 0.000 0.786 188 P CB 1.004 32.698 31.700 -0.010 0.000 0.927 189 T N 2.056 116.601 114.554 -0.016 0.000 2.570 189 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 189 T C 1.266 175.957 174.700 -0.015 0.000 1.071 189 T CA 2.625 64.715 62.100 -0.017 0.000 1.172 189 T CB -1.174 67.685 68.868 -0.015 0.000 0.864 189 T HN 0.684 nan 8.240 nan 0.000 0.421 190 D N 0.808 121.201 120.400 -0.012 0.000 2.271 190 D HA -0.195 4.445 4.640 -0.000 0.000 0.207 190 D C 1.969 178.262 176.300 -0.012 0.000 0.983 190 D CA 1.353 55.347 54.000 -0.011 0.000 0.878 190 D CB -0.510 40.284 40.800 -0.009 0.000 0.920 190 D HN 0.556 nan 8.370 nan 0.000 0.479 191 Q N -0.253 119.539 119.800 -0.014 0.000 2.187 191 Q HA -0.018 4.322 4.340 -0.000 0.000 0.199 191 Q C 2.031 178.021 176.000 -0.017 0.000 0.957 191 Q CA 0.696 56.489 55.803 -0.015 0.000 0.857 191 Q CB -0.005 28.724 28.738 -0.016 0.000 0.929 191 Q HN 0.444 nan 8.270 nan 0.000 0.453 192 I N 0.473 121.031 120.570 -0.019 0.000 2.233 192 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 192 I C 2.095 178.201 176.117 -0.019 0.000 1.093 192 I CA 1.080 62.367 61.300 -0.021 0.000 1.380 192 I CB -0.173 37.812 38.000 -0.024 0.000 1.067 192 I HN 0.224 nan 8.210 nan 0.000 0.413 193 E N 0.413 120.603 120.200 -0.017 0.000 2.097 193 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 193 E C 2.261 178.853 176.600 -0.014 0.000 1.000 193 E CA 1.793 58.184 56.400 -0.015 0.000 0.804 193 E CB -0.143 29.549 29.700 -0.013 0.000 0.740 193 E HN 0.374 nan 8.360 nan 0.000 0.454 194 S N 0.447 116.139 115.700 -0.013 0.000 2.374 194 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 194 S C 1.872 176.464 174.600 -0.013 0.000 1.037 194 S CA 1.218 59.411 58.200 -0.012 0.000 1.024 194 S CB -0.078 63.115 63.200 -0.012 0.000 0.861 194 S HN 0.177 nan 8.310 nan 0.000 0.456 195 R N -0.113 120.378 120.500 -0.015 0.000 2.193 195 R HA 0.227 4.566 4.340 -0.000 0.000 0.213 195 R C 2.266 178.557 176.300 -0.016 0.000 1.055 195 R CA 1.007 57.097 56.100 -0.016 0.000 0.995 195 R CB -0.323 29.966 30.300 -0.018 0.000 0.893 195 R HN 0.493 nan 8.270 nan 0.000 0.459 196 I N 0.325 120.885 120.570 -0.017 0.000 2.252 196 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 196 I C 2.693 178.801 176.117 -0.015 0.000 1.102 196 I CA 1.198 62.488 61.300 -0.017 0.000 1.385 196 I CB -0.200 37.790 38.000 -0.017 0.000 1.064 196 I HN 0.123 nan 8.210 nan 0.000 0.414 197 R N 0.996 121.488 120.500 -0.013 0.000 2.073 197 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 197 R C 2.293 178.586 176.300 -0.012 0.000 1.134 197 R CA 1.610 57.703 56.100 -0.012 0.000 0.952 197 R CB -0.072 30.221 30.300 -0.011 0.000 0.850 197 R HN 0.162 nan 8.270 nan 0.000 0.433 198 K N 0.030 120.423 120.400 -0.012 0.000 2.283 198 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 198 K C 1.678 178.270 176.600 -0.012 0.000 1.048 198 K CA 0.769 57.049 56.287 -0.012 0.000 0.948 198 K CB 0.167 32.660 32.500 -0.012 0.000 0.742 198 K HN 0.172 nan 8.250 nan 0.000 0.458 199 L N -0.563 120.652 121.223 -0.013 0.000 2.529 199 L HA 0.161 4.501 4.340 -0.000 0.000 0.223 199 L C 0.467 177.329 176.870 -0.013 0.000 1.113 199 L CA 0.137 54.968 54.840 -0.014 0.000 0.861 199 L CB 0.371 42.421 42.059 -0.016 0.000 1.012 199 L HN 0.264 nan 8.230 nan 0.000 0.461 200 G N 1.126 109.918 108.800 -0.013 0.000 2.636 200 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.261 200 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.261 200 G C -0.702 174.189 174.900 -0.014 0.000 1.018 200 G CA -0.104 44.988 45.100 -0.012 0.000 1.308 200 G HN 0.146 nan 8.290 nan 0.000 0.514 201 L N 0.109 121.323 121.223 -0.015 0.000 2.459 201 L HA 0.768 5.108 4.340 -0.000 0.000 0.238 201 L C 0.951 177.811 176.870 -0.017 0.000 1.152 201 L CA -1.266 53.563 54.840 -0.017 0.000 1.091 201 L CB 1.236 43.283 42.059 -0.019 0.000 1.596 201 L HN 0.355 nan 8.230 nan 0.000 0.422 202 I N -1.226 119.332 120.570 -0.020 0.000 4.587 202 I HA 0.246 4.416 4.170 -0.000 0.000 0.181 202 I C -0.092 176.014 176.117 -0.019 0.000 0.749 202 I CA -1.014 60.275 61.300 -0.019 0.000 1.896 202 I CB 0.577 38.565 38.000 -0.021 0.000 1.139 202 I HN 0.289 nan 8.210 nan 0.000 0.374 203 L N 0.000 121.211 121.223 -0.020 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 203 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502