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_J 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 0.000 174.739 174.700 0.065 0.000 1.109 1 T CA 0.000 62.132 62.100 0.054 0.000 1.349 1 T CB 0.000 68.901 68.868 0.055 0.000 0.612 2 T N 2.412 116.998 114.554 0.054 0.000 2.937 2 T HA 0.750 5.100 4.350 -0.000 0.000 0.297 2 T C -0.417 174.304 174.700 0.036 0.000 0.991 2 T CA -0.739 61.395 62.100 0.057 0.000 0.990 2 T CB 1.578 70.480 68.868 0.057 0.000 0.991 2 T HN 0.905 nan 8.240 nan 0.000 0.440 3 T N -0.077 114.498 114.554 0.035 0.000 2.906 3 T HA 0.861 5.211 4.350 -0.000 0.000 0.295 3 T C -1.075 173.626 174.700 0.002 0.000 1.061 3 T CA -0.838 61.276 62.100 0.023 0.000 1.000 3 T CB 1.967 70.860 68.868 0.043 0.000 1.103 3 T HN 0.538 nan 8.240 nan 0.000 0.486 4 V N 0.806 120.712 119.914 -0.014 0.000 3.012 4 V HA 0.917 5.037 4.120 -0.000 0.000 0.307 4 V C -0.533 175.546 176.094 -0.026 0.000 1.166 4 V CA 0.044 62.313 62.300 -0.052 0.000 0.974 4 V CB 1.968 33.733 31.823 -0.096 0.000 1.040 4 V HN 1.524 nan 8.190 nan 0.000 0.428 5 G N 5.815 114.599 108.800 -0.027 0.000 2.732 5 G HA2 0.713 4.673 3.960 -0.000 0.000 0.295 5 G HA3 0.713 4.673 3.960 -0.000 0.000 0.295 5 G C -1.266 173.637 174.900 0.006 0.000 1.456 5 G CA -0.346 44.758 45.100 0.008 0.000 1.050 5 G HN 1.412 nan 8.290 nan 0.000 0.525 6 I N -0.016 120.566 120.570 0.020 0.000 2.730 6 I HA 0.888 5.058 4.170 -0.000 0.000 0.298 6 I C -0.139 176.026 176.117 0.080 0.000 1.089 6 I CA -0.930 60.399 61.300 0.048 0.000 1.041 6 I CB 2.775 40.816 38.000 0.068 0.000 1.235 6 I HN 0.502 nan 8.210 nan 0.000 0.423 7 T N 3.390 118.006 114.554 0.103 0.000 2.925 7 T HA 0.783 5.133 4.350 -0.000 0.000 0.285 7 T C -0.355 174.440 174.700 0.159 0.000 1.021 7 T CA -0.557 61.597 62.100 0.090 0.000 1.042 7 T CB 1.889 70.772 68.868 0.024 0.000 1.037 7 T HN 0.710 nan 8.240 nan 0.000 0.481 8 L N 0.510 121.783 121.223 0.083 0.000 2.532 8 L HA 0.561 4.901 4.340 -0.000 0.000 0.245 8 L C 1.787 178.665 176.870 0.014 0.000 1.319 8 L CA -1.225 53.652 54.840 0.061 0.000 1.365 8 L CB 0.677 42.758 42.059 0.037 0.000 1.736 8 L HN 0.625 nan 8.230 nan 0.000 0.517 9 K N -0.079 120.318 120.400 -0.005 0.000 1.973 9 K HA -0.084 4.236 4.320 -0.000 0.000 0.212 9 K C -0.018 176.568 176.600 -0.023 0.000 1.047 9 K CA 1.792 58.069 56.287 -0.017 0.000 0.937 9 K CB 0.173 32.661 32.500 -0.021 0.000 0.721 9 K HN 0.430 nan 8.250 nan 0.000 0.440 10 D N -0.788 119.601 120.400 -0.018 0.000 2.819 10 D HA 0.294 4.934 4.640 -0.000 0.000 0.326 10 D C -1.317 174.976 176.300 -0.012 0.000 1.408 10 D CA 0.041 54.027 54.000 -0.022 0.000 0.811 10 D CB 1.292 42.078 40.800 -0.023 0.000 1.148 10 D HN 0.232 nan 8.370 nan 0.000 0.457 11 A N -0.334 122.484 122.820 -0.003 0.000 2.587 11 A HA 0.751 5.071 4.320 -0.000 0.000 0.293 11 A C -1.249 176.348 177.584 0.022 0.000 1.087 11 A CA -0.585 51.458 52.037 0.009 0.000 0.692 11 A CB 1.822 20.825 19.000 0.006 0.000 1.291 11 A HN -0.056 nan 8.150 nan 0.000 0.407 12 V N 1.274 121.206 119.914 0.030 0.000 2.638 12 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 12 V C -0.861 175.244 176.094 0.018 0.000 1.052 12 V CA -0.192 62.133 62.300 0.041 0.000 0.885 12 V CB 1.649 33.514 31.823 0.070 0.000 0.999 12 V HN 0.711 nan 8.190 nan 0.000 0.424 13 I N 5.123 125.704 120.570 0.018 0.000 2.436 13 I HA 0.574 4.744 4.170 -0.000 0.000 0.289 13 I C -0.454 175.661 176.117 -0.004 0.000 1.010 13 I CA -0.377 60.917 61.300 -0.010 0.000 1.098 13 I CB 1.867 39.863 38.000 -0.006 0.000 1.266 13 I HN 0.398 nan 8.210 nan 0.000 0.434 14 M N 5.371 124.958 119.600 -0.022 0.000 2.465 14 M HA 0.817 5.297 4.480 -0.000 0.000 0.316 14 M C -0.771 175.516 176.300 -0.021 0.000 1.121 14 M CA -0.616 54.683 55.300 -0.001 0.000 0.934 14 M CB 2.526 35.149 32.600 0.038 0.000 1.692 14 M HN 0.668 nan 8.290 nan 0.000 0.444 15 A N 1.475 124.286 122.820 -0.015 0.000 2.520 15 A HA 0.916 5.236 4.320 -0.000 0.000 0.298 15 A C -0.504 177.072 177.584 -0.013 0.000 1.051 15 A CA -0.549 51.474 52.037 -0.022 0.000 0.690 15 A CB 1.822 20.804 19.000 -0.031 0.000 1.281 15 A HN 0.864 nan 8.150 nan 0.000 0.402 16 T N -1.134 113.410 114.554 -0.016 0.000 2.742 16 T HA 0.854 5.204 4.350 -0.000 0.000 0.282 16 T C -0.372 174.318 174.700 -0.015 0.000 1.025 16 T CA -0.200 61.895 62.100 -0.009 0.000 1.020 16 T CB 1.530 70.393 68.868 -0.007 0.000 1.317 16 T HN 0.990 nan 8.240 nan 0.000 0.538 17 E N -0.392 119.803 120.200 -0.008 0.000 2.428 17 E HA 0.610 4.960 4.350 -0.000 0.000 0.259 17 E C -0.144 176.450 176.600 -0.010 0.000 0.930 17 E CA -1.153 55.241 56.400 -0.011 0.000 0.823 17 E CB 0.958 30.654 29.700 -0.006 0.000 1.403 17 E HN 0.523 nan 8.360 nan 0.000 0.415 18 R N -0.264 120.230 120.500 -0.009 0.000 2.596 18 R HA 0.279 4.619 4.340 -0.000 0.000 0.369 18 R C -0.094 176.211 176.300 0.008 0.000 1.042 18 R CA -0.336 55.758 56.100 -0.009 0.000 1.120 18 R CB 0.482 30.771 30.300 -0.018 0.000 1.353 18 R HN 0.428 nan 8.270 nan 0.000 0.564 19 R N 1.086 121.594 120.500 0.013 0.000 2.357 19 R HA 0.340 4.680 4.340 -0.000 0.000 0.296 19 R C -0.887 175.428 176.300 0.025 0.000 1.052 19 R CA -0.178 55.932 56.100 0.017 0.000 0.988 19 R CB 1.135 31.441 30.300 0.010 0.000 1.025 19 R HN -0.188 nan 8.270 nan 0.000 0.469 20 V N 4.116 124.046 119.914 0.028 0.000 2.443 20 V HA 0.309 4.429 4.120 -0.000 0.000 0.293 20 V C -0.369 175.702 176.094 -0.039 0.000 1.021 20 V CA -0.736 61.581 62.300 0.028 0.000 0.848 20 V CB 1.728 33.611 31.823 0.099 0.000 0.998 20 V HN 1.011 nan 8.190 nan 0.000 0.424 21 T N 2.858 117.392 114.554 -0.035 0.000 2.855 21 T HA 0.685 5.035 4.350 -0.000 0.000 0.281 21 T C -0.407 174.258 174.700 -0.058 0.000 1.007 21 T CA -0.856 61.203 62.100 -0.067 0.000 1.009 21 T CB 1.743 70.605 68.868 -0.011 0.000 0.983 21 T HN 0.326 nan 8.240 nan 0.000 0.455 22 M N 2.735 122.280 119.600 -0.092 0.000 2.480 22 M HA 0.449 4.929 4.480 -0.000 0.000 0.320 22 M C 0.176 176.509 176.300 0.054 0.000 1.141 22 M CA -0.123 55.163 55.300 -0.023 0.000 1.102 22 M CB -0.597 31.976 32.600 -0.046 0.000 1.249 22 M HN 1.161 nan 8.290 nan 0.000 0.446 23 E N 2.117 122.348 120.200 0.053 0.000 2.585 23 E HA -0.275 4.075 4.350 -0.000 0.000 0.265 23 E C 0.335 176.982 176.600 0.079 0.000 1.290 23 E CA 1.709 58.151 56.400 0.071 0.000 1.362 23 E CB -0.698 29.052 29.700 0.084 0.000 1.958 23 E HN 0.800 nan 8.360 nan 0.000 0.594 24 N N 0.514 119.275 118.700 0.101 0.000 2.398 24 N HA 0.087 4.827 4.740 -0.000 0.000 0.188 24 N C 0.099 175.708 175.510 0.164 0.000 1.122 24 N CA 0.298 53.407 53.050 0.098 0.000 0.866 24 N CB 0.185 38.715 38.487 0.071 0.000 0.970 24 N HN 0.142 nan 8.380 nan 0.000 0.462 25 F N 2.214 122.156 119.950 -0.013 0.000 2.390 25 F HA 0.437 4.964 4.527 -0.000 0.000 0.361 25 F C -0.347 175.430 175.800 -0.038 0.000 1.124 25 F CA -2.600 55.384 58.000 -0.026 0.000 1.149 25 F CB 0.138 39.120 39.000 -0.029 0.000 1.160 25 F HN -0.077 nan 8.300 nan 0.000 0.501 26 I N 8.554 129.182 120.570 0.096 0.000 2.357 26 I HA -0.033 4.137 4.170 -0.000 0.000 0.300 26 I C 1.497 177.376 176.117 -0.396 0.000 1.159 26 I CA 0.041 61.268 61.300 -0.122 0.000 1.339 26 I CB 0.408 38.402 38.000 -0.011 0.000 1.458 26 I HN 0.678 nan 8.210 nan 0.000 0.577 27 M N 4.136 123.326 119.600 -0.684 0.000 2.156 27 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 27 M C 0.429 176.203 176.300 -0.876 0.000 1.067 27 M CA 1.491 56.206 55.300 -0.975 0.000 1.131 27 M CB -0.087 31.909 32.600 -1.007 0.000 1.368 27 M HN 0.512 nan 8.290 nan 0.000 0.416 28 H N -0.321 118.652 119.070 -0.161 0.000 2.667 28 H HA 0.279 4.835 4.556 -0.000 0.000 0.353 28 H C -0.139 175.154 175.328 -0.059 0.000 1.072 28 H CA -0.367 55.629 56.048 -0.087 0.000 1.214 28 H CB 1.159 30.880 29.762 -0.067 0.000 1.600 28 H HN 0.036 nan 8.280 nan 0.000 0.527 29 K N 0.916 121.360 120.400 0.074 0.000 2.444 29 K HA 0.086 4.406 4.320 -0.000 0.000 0.193 29 K C 0.528 177.147 176.600 0.032 0.000 1.024 29 K CA 0.268 56.577 56.287 0.035 0.000 1.077 29 K CB 0.736 33.249 32.500 0.023 0.000 0.833 29 K HN 0.368 nan 8.250 nan 0.000 0.517 30 N N 0.768 119.494 118.700 0.044 0.000 2.604 30 N HA 0.063 4.803 4.740 -0.000 0.000 0.284 30 N C -0.584 174.918 175.510 -0.013 0.000 1.716 30 N CA -0.079 52.977 53.050 0.009 0.000 0.859 30 N CB 1.120 39.609 38.487 0.004 0.000 1.403 30 N HN 0.119 nan 8.380 nan 0.000 0.501 31 G N 0.514 109.311 108.800 -0.005 0.000 2.563 31 G HA2 0.254 4.214 3.960 -0.000 0.000 0.283 31 G HA3 0.254 4.214 3.960 -0.000 0.000 0.283 31 G C -0.419 174.455 174.900 -0.044 0.000 1.309 31 G CA -0.135 44.950 45.100 -0.025 0.000 1.022 31 G HN 0.165 nan 8.290 nan 0.000 0.501 32 K N -0.514 119.855 120.400 -0.052 0.000 2.463 32 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 32 K C -0.090 176.405 176.600 -0.175 0.000 0.942 32 K CA -0.583 55.600 56.287 -0.174 0.000 0.814 32 K CB 1.137 33.473 32.500 -0.273 0.000 1.122 32 K HN 0.391 nan 8.250 nan 0.000 0.425 33 K N 3.089 123.373 120.400 -0.194 0.000 2.438 33 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 33 K C -0.525 176.040 176.600 -0.058 0.000 1.081 33 K CA -0.345 55.930 56.287 -0.020 0.000 1.053 33 K CB 0.628 33.148 32.500 0.034 0.000 0.908 33 K HN 0.276 nan 8.250 nan 0.000 0.556 34 L N 0.816 121.842 121.223 -0.328 0.000 2.333 34 L HA 0.549 4.889 4.340 -0.000 0.000 0.280 34 L C -1.553 175.087 176.870 -0.384 0.000 1.004 34 L CA -0.507 54.237 54.840 -0.160 0.000 0.820 34 L CB 0.707 42.724 42.059 -0.070 0.000 1.247 34 L HN -0.131 nan 8.230 nan 0.000 0.416 35 F N 2.608 122.596 119.950 0.065 0.000 2.565 35 F HA 0.464 4.991 4.527 -0.000 0.000 0.313 35 F C -0.116 175.617 175.800 -0.112 0.000 1.091 35 F CA -0.535 57.458 58.000 -0.012 0.000 0.915 35 F CB 1.944 40.920 39.000 -0.039 0.000 1.208 35 F HN 0.469 nan 8.300 nan 0.000 0.453 36 Q N 3.768 123.450 119.800 -0.197 0.000 2.267 36 Q HA 0.433 4.773 4.340 -0.000 0.000 0.255 36 Q C 0.265 176.126 176.000 -0.232 0.000 0.923 36 Q CA -0.120 55.313 55.803 -0.616 0.000 0.925 36 Q CB 0.962 28.998 28.738 -1.169 0.000 1.195 36 Q HN 0.881 nan 8.270 nan 0.000 0.417 37 I N -0.517 119.955 120.570 -0.163 0.000 4.327 37 I HA 0.515 4.685 4.170 -0.000 0.000 0.331 37 I C -0.184 175.877 176.117 -0.092 0.000 1.348 37 I CA -0.301 60.941 61.300 -0.095 0.000 1.152 37 I CB 0.755 38.721 38.000 -0.057 0.000 1.151 37 I HN 0.390 nan 8.210 nan 0.000 0.410 38 D N 0.124 120.458 120.400 -0.110 0.000 2.921 38 D HA 0.301 4.941 4.640 -0.000 0.000 0.329 38 D C 0.707 176.912 176.300 -0.158 0.000 1.293 38 D CA -0.015 53.927 54.000 -0.096 0.000 0.964 38 D CB 1.812 42.588 40.800 -0.041 0.000 1.435 38 D HN -0.173 nan 8.370 nan 0.000 0.548 39 T N -0.446 113.976 114.554 -0.219 0.000 2.737 39 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 39 T C 0.636 175.010 174.700 -0.544 0.000 1.038 39 T CA 1.468 63.275 62.100 -0.488 0.000 1.144 39 T CB -0.209 68.197 68.868 -0.770 0.000 0.866 39 T HN 0.333 nan 8.240 nan 0.000 0.434 40 Y N 1.245 121.595 120.300 0.083 0.000 2.713 40 Y HA 0.423 4.973 4.550 -0.000 0.000 0.269 40 Y C 0.121 176.103 175.900 0.137 0.000 1.106 40 Y CA -0.831 57.343 58.100 0.124 0.000 1.174 40 Y CB 0.049 38.567 38.460 0.096 0.000 1.186 40 Y HN -0.016 nan 8.280 nan 0.000 0.555 41 T N -0.305 114.363 114.554 0.191 0.000 2.916 41 T HA 0.738 5.088 4.350 -0.000 0.000 0.298 41 T C 0.111 174.897 174.700 0.144 0.000 1.031 41 T CA -0.835 61.364 62.100 0.166 0.000 0.993 41 T CB 1.987 70.905 68.868 0.084 0.000 1.045 41 T HN 0.349 nan 8.240 nan 0.000 0.454 42 G N 1.359 110.293 108.800 0.224 0.000 2.605 42 G HA2 0.776 4.736 3.960 -0.000 0.000 0.296 42 G HA3 0.776 4.736 3.960 -0.000 0.000 0.296 42 G C -1.558 173.452 174.900 0.184 0.000 1.304 42 G CA -0.757 44.489 45.100 0.244 0.000 0.941 42 G HN 0.707 nan 8.290 nan 0.000 0.475 43 M N 1.295 121.006 119.600 0.185 0.000 2.446 43 M HA 0.548 5.028 4.480 -0.000 0.000 0.294 43 M C -0.494 175.926 176.300 0.201 0.000 1.158 43 M CA -0.653 54.739 55.300 0.154 0.000 0.899 43 M CB 2.540 35.198 32.600 0.097 0.000 1.687 43 M HN 0.725 nan 8.290 nan 0.000 0.455 44 T N 2.612 117.259 114.554 0.154 0.000 2.856 44 T HA 0.782 5.132 4.350 -0.000 0.000 0.283 44 T C -0.602 174.178 174.700 0.134 0.000 1.008 44 T CA -0.787 61.405 62.100 0.152 0.000 0.997 44 T CB 1.127 70.056 68.868 0.103 0.000 0.992 44 T HN 0.648 nan 8.240 nan 0.000 0.454 45 I N 0.346 121.007 120.570 0.153 0.000 2.465 45 I HA 0.924 5.094 4.170 -0.000 0.000 0.291 45 I C -0.450 175.723 176.117 0.092 0.000 1.014 45 I CA -1.365 60.002 61.300 0.112 0.000 1.093 45 I CB 1.659 39.730 38.000 0.118 0.000 1.267 45 I HN 0.948 nan 8.210 nan 0.000 0.431 46 A N 3.985 126.846 122.820 0.069 0.000 2.454 46 A HA 1.047 5.367 4.320 -0.000 0.000 0.302 46 A C 0.114 177.730 177.584 0.054 0.000 1.079 46 A CA -0.166 51.909 52.037 0.063 0.000 0.731 46 A CB 1.172 20.209 19.000 0.063 0.000 1.299 46 A HN 1.987 nan 8.150 nan 0.000 0.413 47 G N -0.785 108.045 108.800 0.051 0.000 2.428 47 G HA2 0.333 4.293 3.960 -0.000 0.000 0.202 47 G HA3 0.333 4.293 3.960 -0.000 0.000 0.202 47 G C -0.738 174.187 174.900 0.042 0.000 1.247 47 G CA -0.274 44.853 45.100 0.045 0.000 1.020 47 G HN 1.971 nan 8.290 nan 0.000 0.529 48 L N 1.127 122.374 121.223 0.040 0.000 2.513 48 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 48 L C 1.987 178.877 176.870 0.033 0.000 1.187 48 L CA 0.910 55.771 54.840 0.034 0.000 0.895 48 L CB 1.059 43.136 42.059 0.030 0.000 1.147 48 L HN 0.919 nan 8.230 nan 0.000 0.483 49 V N 4.954 124.887 119.914 0.032 0.000 2.307 49 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 49 V C 2.250 178.352 176.094 0.013 0.000 1.045 49 V CA 1.827 64.146 62.300 0.031 0.000 1.024 49 V CB -1.835 30.011 31.823 0.039 0.000 0.651 49 V HN 0.990 nan 8.190 nan 0.000 0.449 50 G N 0.212 109.019 108.800 0.011 0.000 2.529 50 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 50 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 50 G C 1.274 176.169 174.900 -0.008 0.000 1.177 50 G CA 1.368 46.467 45.100 -0.002 0.000 0.773 50 G HN 0.501 nan 8.290 nan 0.000 0.573 51 D N 0.817 121.231 120.400 0.023 0.000 2.097 51 D HA -0.023 4.617 4.640 -0.000 0.000 0.195 51 D C 2.892 179.193 176.300 0.001 0.000 0.989 51 D CA 1.299 55.349 54.000 0.083 0.000 0.827 51 D CB -0.610 40.279 40.800 0.148 0.000 0.966 51 D HN 0.287 nan 8.370 nan 0.000 0.456 52 A N 0.849 123.657 122.820 -0.020 0.000 1.908 52 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 52 A C 2.145 179.633 177.584 -0.161 0.000 1.181 52 A CA 1.754 53.748 52.037 -0.072 0.000 0.627 52 A CB -0.696 18.297 19.000 -0.012 0.000 0.818 52 A HN 0.257 nan 8.150 nan 0.000 0.445 53 Q N -0.637 119.080 119.800 -0.139 0.000 2.020 53 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 53 Q C 2.180 178.029 176.000 -0.251 0.000 0.982 53 Q CA 1.659 57.339 55.803 -0.204 0.000 0.838 53 Q CB -0.433 28.237 28.738 -0.113 0.000 0.899 53 Q HN 0.474 nan 8.270 nan 0.000 0.423 54 V N 1.408 121.185 119.914 -0.229 0.000 2.317 54 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 54 V C 2.217 177.951 176.094 -0.599 0.000 1.065 54 V CA 1.781 63.861 62.300 -0.366 0.000 1.049 54 V CB -0.572 31.058 31.823 -0.321 0.000 0.651 54 V HN 0.356 nan 8.190 nan 0.000 0.450 55 L N -0.869 120.045 121.223 -0.514 0.000 2.093 55 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 55 L C 2.433 179.107 176.870 -0.327 0.000 1.085 55 L CA 0.896 55.437 54.840 -0.499 0.000 0.755 55 L CB -0.515 41.269 42.059 -0.459 0.000 0.904 55 L HN 0.191 nan 8.230 nan 0.000 0.435 56 V N -0.094 119.607 119.914 -0.356 0.000 2.343 56 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 56 V C 2.634 178.564 176.094 -0.273 0.000 1.051 56 V CA 1.732 63.791 62.300 -0.401 0.000 1.036 56 V CB -0.568 30.784 31.823 -0.785 0.000 0.654 56 V HN 0.422 nan 8.190 nan 0.000 0.451 57 R N -1.170 119.196 120.500 -0.224 0.000 2.073 57 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 57 R C 2.354 178.695 176.300 0.067 0.000 1.134 57 R CA 1.975 58.027 56.100 -0.080 0.000 0.952 57 R CB -0.569 29.705 30.300 -0.043 0.000 0.850 57 R HN 0.555 nan 8.270 nan 0.000 0.433 58 Y N 0.067 120.293 120.300 -0.122 0.000 2.165 58 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 58 Y C 2.662 178.499 175.900 -0.104 0.000 1.155 58 Y CA 0.298 58.338 58.100 -0.101 0.000 1.164 58 Y CB -0.059 38.332 38.460 -0.115 0.000 0.978 58 Y HN 0.040 nan 8.280 nan 0.000 0.513 59 M N 0.375 120.003 119.600 0.048 0.000 2.077 59 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 59 M C 1.957 178.238 176.300 -0.033 0.000 1.070 59 M CA 1.548 56.835 55.300 -0.021 0.000 1.125 59 M CB -1.029 31.528 32.600 -0.071 0.000 1.339 59 M HN 0.145 nan 8.290 nan 0.000 0.409 60 K N 0.083 120.454 120.400 -0.049 0.000 2.034 60 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 60 K C 2.063 178.649 176.600 -0.024 0.000 1.051 60 K CA 1.902 58.161 56.287 -0.046 0.000 0.931 60 K CB -0.400 32.067 32.500 -0.055 0.000 0.715 60 K HN 0.330 nan 8.250 nan 0.000 0.446 61 A N 1.546 124.360 122.820 -0.009 0.000 1.841 61 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 61 A C 2.121 179.699 177.584 -0.009 0.000 1.199 61 A CA 2.090 54.121 52.037 -0.009 0.000 0.621 61 A CB -0.636 18.359 19.000 -0.008 0.000 0.835 61 A HN 0.343 nan 8.150 nan 0.000 0.445 62 E N 0.029 120.222 120.200 -0.011 0.000 2.268 62 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 62 E C 1.690 178.305 176.600 0.026 0.000 0.995 62 E CA 0.897 57.295 56.400 -0.003 0.000 0.836 62 E CB -0.365 29.322 29.700 -0.022 0.000 0.763 62 E HN 0.612 nan 8.360 nan 0.000 0.491 63 L N -0.102 121.122 121.223 0.002 0.000 2.270 63 L HA 0.066 4.406 4.340 -0.000 0.000 0.210 63 L C 2.476 179.373 176.870 0.045 0.000 1.104 63 L CA 0.986 55.828 54.840 0.004 0.000 0.804 63 L CB -0.270 41.762 42.059 -0.045 0.000 0.937 63 L HN 0.230 nan 8.230 nan 0.000 0.450 64 E N 0.775 120.988 120.200 0.021 0.000 2.072 64 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 64 E C 2.222 178.846 176.600 0.039 0.000 0.985 64 E CA 0.915 57.327 56.400 0.020 0.000 0.801 64 E CB 0.094 29.792 29.700 -0.003 0.000 0.750 64 E HN 0.266 nan 8.360 nan 0.000 0.452 65 L N 0.311 121.558 121.223 0.039 0.000 2.093 65 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 65 L C 2.164 179.066 176.870 0.052 0.000 1.085 65 L CA 1.616 56.473 54.840 0.029 0.000 0.755 65 L CB -0.644 41.422 42.059 0.012 0.000 0.904 65 L HN 0.261 nan 8.230 nan 0.000 0.435 66 Y N 0.222 120.505 120.300 -0.028 0.000 2.145 66 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 66 Y C 2.895 178.786 175.900 -0.015 0.000 1.145 66 Y CA 2.150 60.236 58.100 -0.023 0.000 1.148 66 Y CB -0.174 38.272 38.460 -0.024 0.000 0.981 66 Y HN 0.161 nan 8.280 nan 0.000 0.507 67 R N 0.024 120.652 120.500 0.214 0.000 2.105 67 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 67 R C 2.028 178.347 176.300 0.033 0.000 1.135 67 R CA 1.860 58.042 56.100 0.137 0.000 0.967 67 R CB -0.372 29.988 30.300 0.100 0.000 0.861 67 R HN 0.453 nan 8.270 nan 0.000 0.442 68 L N -0.125 121.102 121.223 0.006 0.000 2.131 68 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 68 L C 2.388 179.227 176.870 -0.051 0.000 1.087 68 L CA 1.147 55.977 54.840 -0.017 0.000 0.767 68 L CB -0.357 41.693 42.059 -0.015 0.000 0.917 68 L HN 0.240 nan 8.230 nan 0.000 0.441 69 Q N -0.249 119.496 119.800 -0.092 0.000 2.297 69 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 69 Q C 1.898 177.792 176.000 -0.176 0.000 0.962 69 Q CA 1.022 56.743 55.803 -0.136 0.000 0.879 69 Q CB 0.190 28.820 28.738 -0.179 0.000 0.947 69 Q HN 0.293 nan 8.270 nan 0.000 0.462 70 R N -0.740 119.635 120.500 -0.207 0.000 2.394 70 R HA 0.208 4.548 4.340 -0.000 0.000 0.220 70 R C 0.014 176.276 176.300 -0.064 0.000 0.887 70 R CA -0.017 55.966 56.100 -0.195 0.000 1.034 70 R CB 0.606 30.685 30.300 -0.368 0.000 1.179 70 R HN -0.011 nan 8.270 nan 0.000 0.561 71 R N -0.735 119.748 120.500 -0.028 0.000 3.847 71 R HA -0.155 4.185 4.340 -0.000 0.000 0.304 71 R C -0.553 175.775 176.300 0.047 0.000 1.203 71 R CA 1.158 57.265 56.100 0.012 0.000 0.835 71 R CB -2.249 28.054 30.300 0.004 0.000 1.253 71 R HN 0.220 nan 8.270 nan 0.000 0.516 72 V N -2.943 117.020 119.914 0.081 0.000 3.078 72 V HA 0.564 4.684 4.120 -0.000 0.000 0.311 72 V C -0.214 175.995 176.094 0.192 0.000 1.138 72 V CA -1.296 61.079 62.300 0.125 0.000 1.007 72 V CB 2.377 34.270 31.823 0.116 0.000 1.045 72 V HN 0.180 nan 8.190 nan 0.000 0.432 73 N N 2.881 121.685 118.700 0.172 0.000 2.508 73 N HA 0.381 5.121 4.740 -0.000 0.000 0.264 73 N C -0.069 175.499 175.510 0.097 0.000 1.216 73 N CA -0.221 52.921 53.050 0.153 0.000 0.943 73 N CB 0.702 39.285 38.487 0.162 0.000 1.113 73 N HN 0.948 nan 8.380 nan 0.000 0.447 74 M N 2.643 122.197 119.600 -0.078 0.000 2.269 74 M HA 0.120 4.600 4.480 -0.000 0.000 0.350 74 M C -2.182 174.005 176.300 -0.188 0.000 1.429 74 M CA -1.090 53.965 55.300 -0.408 0.000 1.063 74 M CB 0.446 32.597 32.600 -0.747 0.000 1.841 74 M HN 0.328 nan 8.290 nan 0.000 0.455 75 P HA -0.085 nan 4.420 nan 0.000 0.266 75 P C 0.604 177.812 177.300 -0.153 0.000 1.193 75 P CA -0.150 62.892 63.100 -0.097 0.000 0.770 75 P CB 0.325 31.971 31.700 -0.089 0.000 0.836 76 I N 1.908 122.408 120.570 -0.117 0.000 2.226 76 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 76 I C 2.029 177.942 176.117 -0.340 0.000 1.100 76 I CA 1.684 62.909 61.300 -0.125 0.000 1.374 76 I CB -1.168 36.863 38.000 0.053 0.000 1.057 76 I HN 0.562 nan 8.210 nan 0.000 0.413 77 E N 1.065 121.047 120.200 -0.364 0.000 2.153 77 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 77 E C 2.289 178.628 176.600 -0.436 0.000 0.988 77 E CA 1.233 57.319 56.400 -0.524 0.000 0.811 77 E CB 0.129 29.716 29.700 -0.188 0.000 0.746 77 E HN 0.453 nan 8.360 nan 0.000 0.466 78 A N 0.283 122.923 122.820 -0.299 0.000 1.898 78 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 78 A C 2.375 179.786 177.584 -0.288 0.000 1.181 78 A CA 1.224 53.108 52.037 -0.255 0.000 0.620 78 A CB -0.613 18.244 19.000 -0.239 0.000 0.819 78 A HN 0.211 nan 8.150 nan 0.000 0.442 79 V N -0.057 119.671 119.914 -0.311 0.000 2.332 79 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 79 V C 3.047 178.972 176.094 -0.281 0.000 1.055 79 V CA 2.088 64.230 62.300 -0.264 0.000 1.038 79 V CB -1.170 30.528 31.823 -0.209 0.000 0.651 79 V HN 0.627 nan 8.190 nan 0.000 0.450 80 A N -0.396 122.156 122.820 -0.446 0.000 1.898 80 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 80 A C 2.396 179.802 177.584 -0.297 0.000 1.181 80 A CA 2.359 54.116 52.037 -0.467 0.000 0.620 80 A CB -0.947 17.431 19.000 -1.036 0.000 0.819 80 A HN 0.512 nan 8.150 nan 0.000 0.442 81 T N 0.282 114.661 114.554 -0.291 0.000 2.746 81 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 81 T C 1.817 176.444 174.700 -0.122 0.000 1.039 81 T CA 1.436 63.436 62.100 -0.167 0.000 1.142 81 T CB -0.394 68.389 68.868 -0.143 0.000 0.866 81 T HN 0.282 nan 8.240 nan 0.000 0.444 82 L N 1.015 122.156 121.223 -0.136 0.000 1.989 82 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 82 L C 2.204 179.026 176.870 -0.080 0.000 1.071 82 L CA 1.635 56.417 54.840 -0.097 0.000 0.749 82 L CB -0.849 41.145 42.059 -0.108 0.000 0.890 82 L HN 0.245 nan 8.230 nan 0.000 0.431 83 L N -1.555 119.607 121.223 -0.101 0.000 2.046 83 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 83 L C 2.599 179.432 176.870 -0.060 0.000 1.077 83 L CA 1.326 56.114 54.840 -0.087 0.000 0.747 83 L CB -0.621 41.378 42.059 -0.100 0.000 0.896 83 L HN 0.265 nan 8.230 nan 0.000 0.432 84 S N -0.010 115.652 115.700 -0.062 0.000 2.368 84 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 84 S C 1.776 176.363 174.600 -0.021 0.000 1.044 84 S CA 1.783 59.961 58.200 -0.037 0.000 1.062 84 S CB -0.286 62.890 63.200 -0.040 0.000 0.931 84 S HN 0.465 nan 8.310 nan 0.000 0.440 85 N N 0.639 119.324 118.700 -0.025 0.000 2.188 85 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 85 N C 1.760 177.279 175.510 0.014 0.000 1.018 85 N CA 1.056 54.102 53.050 -0.007 0.000 0.858 85 N CB -0.348 38.132 38.487 -0.011 0.000 0.989 85 N HN 0.452 nan 8.380 nan 0.000 0.426 86 M N 0.029 119.638 119.600 0.014 0.000 2.086 86 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 86 M C 1.641 178.008 176.300 0.111 0.000 1.067 86 M CA 1.228 56.561 55.300 0.056 0.000 1.116 86 M CB -0.214 32.396 32.600 0.016 0.000 1.348 86 M HN 0.030 nan 8.290 nan 0.000 0.407 87 L N 0.331 121.596 121.223 0.070 0.000 2.109 87 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 87 L C 2.225 179.139 176.870 0.073 0.000 1.086 87 L CA 1.526 56.440 54.840 0.124 0.000 0.760 87 L CB -1.241 40.855 42.059 0.061 0.000 0.910 87 L HN 0.393 nan 8.230 nan 0.000 0.437 88 N N -0.309 118.406 118.700 0.026 0.000 2.106 88 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 88 N C 1.840 177.348 175.510 -0.003 0.000 1.029 88 N CA 1.146 54.190 53.050 -0.011 0.000 0.848 88 N CB 0.123 38.600 38.487 -0.017 0.000 1.007 88 N HN 0.396 nan 8.380 nan 0.000 0.423 89 Q N -0.018 119.800 119.800 0.029 0.000 2.197 89 Q HA -0.152 4.188 4.340 -0.000 0.000 0.211 89 Q C 1.306 177.331 176.000 0.041 0.000 0.993 89 Q CA 1.812 57.638 55.803 0.039 0.000 0.883 89 Q CB 0.062 28.833 28.738 0.055 0.000 0.916 89 Q HN 0.415 nan 8.270 nan 0.000 0.418 90 V N -1.664 118.279 119.914 0.048 0.000 2.933 90 V HA 0.157 4.277 4.120 -0.000 0.000 0.374 90 V C 1.105 177.184 176.094 -0.025 0.000 1.321 90 V CA -0.050 62.263 62.300 0.021 0.000 1.290 90 V CB -0.088 31.735 31.823 -0.000 0.000 1.346 90 V HN 0.267 nan 8.190 nan 0.000 0.560 91 K N 0.051 120.397 120.400 -0.091 0.000 2.113 91 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 91 K C 1.390 177.845 176.600 -0.241 0.000 1.047 91 K CA 2.140 58.297 56.287 -0.216 0.000 0.928 91 K CB -0.600 31.675 32.500 -0.374 0.000 0.716 91 K HN 0.571 nan 8.250 nan 0.000 0.446 92 Y N 0.115 120.412 120.300 -0.005 0.000 2.490 92 Y HA 0.238 4.788 4.550 -0.000 0.000 0.281 92 Y C 0.965 176.849 175.900 -0.026 0.000 1.174 92 Y CA -0.120 57.973 58.100 -0.011 0.000 1.295 92 Y CB 0.487 38.942 38.460 -0.008 0.000 1.062 92 Y HN -0.003 nan 8.280 nan 0.000 0.522 93 M N 1.230 120.864 119.600 0.055 0.000 3.951 93 M HA 0.239 4.719 4.480 -0.000 0.000 0.444 93 M C -2.813 173.424 176.300 -0.105 0.000 1.957 93 M CA -1.384 53.907 55.300 -0.014 0.000 0.521 93 M CB 1.133 33.720 32.600 -0.021 0.000 1.436 93 M HN -0.137 nan 8.290 nan 0.000 0.525 94 P HA 0.234 nan 4.420 nan 0.000 0.278 94 P C -1.194 175.999 177.300 -0.178 0.000 1.266 94 P CA -0.126 62.912 63.100 -0.104 0.000 0.807 94 P CB 0.509 32.193 31.700 -0.028 0.000 1.094 95 Y N -0.112 120.174 120.300 -0.023 0.000 2.402 95 Y HA 0.211 4.761 4.550 -0.000 0.000 0.333 95 Y C 1.317 177.203 175.900 -0.024 0.000 1.076 95 Y CA 0.063 58.143 58.100 -0.033 0.000 1.299 95 Y CB 0.259 38.690 38.460 -0.048 0.000 1.197 95 Y HN 0.044 nan 8.280 nan 0.000 0.517 96 M N 6.277 125.937 119.600 0.099 0.000 3.117 96 M HA 0.316 4.796 4.480 -0.000 0.000 0.292 96 M C -0.953 175.385 176.300 0.064 0.000 1.357 96 M CA -0.380 54.956 55.300 0.060 0.000 1.463 96 M CB -0.370 32.251 32.600 0.033 0.000 1.105 96 M HN 0.487 nan 8.290 nan 0.000 0.553 97 V N -0.989 118.966 119.914 0.068 0.000 3.167 97 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 97 V C -1.124 174.996 176.094 0.044 0.000 1.207 97 V CA -0.843 61.488 62.300 0.052 0.000 1.059 97 V CB 2.463 34.311 31.823 0.042 0.000 1.079 97 V HN 0.576 nan 8.190 nan 0.000 0.446 98 Q N 1.077 120.903 119.800 0.043 0.000 2.269 98 Q HA 0.653 4.993 4.340 -0.000 0.000 0.263 98 Q C -1.855 174.175 176.000 0.049 0.000 0.983 98 Q CA -0.432 55.399 55.803 0.047 0.000 0.777 98 Q CB 2.320 31.091 28.738 0.055 0.000 1.273 98 Q HN 0.791 nan 8.270 nan 0.000 0.440 99 L N 3.576 124.826 121.223 0.046 0.000 2.334 99 L HA 0.613 4.953 4.340 -0.000 0.000 0.276 99 L C -0.664 176.249 176.870 0.072 0.000 1.014 99 L CA -0.854 54.014 54.840 0.047 0.000 0.815 99 L CB 1.525 43.593 42.059 0.015 0.000 1.268 99 L HN 0.401 nan 8.230 nan 0.000 0.428 100 L N 3.397 124.671 121.223 0.085 0.000 2.322 100 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 100 L C -0.739 176.200 176.870 0.115 0.000 1.014 100 L CA -0.784 54.120 54.840 0.106 0.000 0.815 100 L CB 2.248 44.365 42.059 0.096 0.000 1.247 100 L HN 0.275 nan 8.230 nan 0.000 0.421 101 V N 2.336 122.338 119.914 0.147 0.000 2.378 101 V HA 0.700 4.820 4.120 -0.000 0.000 0.288 101 V C 0.331 176.551 176.094 0.211 0.000 1.016 101 V CA -0.397 61.990 62.300 0.144 0.000 0.840 101 V CB 1.587 33.460 31.823 0.084 0.000 0.994 101 V HN 0.883 nan 8.190 nan 0.000 0.431 102 G N 2.350 111.262 108.800 0.187 0.000 2.519 102 G HA2 0.883 4.843 3.960 -0.000 0.000 0.307 102 G HA3 0.883 4.843 3.960 -0.000 0.000 0.307 102 G C -0.364 174.660 174.900 0.207 0.000 1.266 102 G CA -0.213 45.008 45.100 0.201 0.000 0.970 102 G HN 1.198 nan 8.290 nan 0.000 0.481 103 G N -0.608 108.326 108.800 0.223 0.000 2.320 103 G HA2 0.427 4.387 3.960 -0.000 0.000 0.296 103 G HA3 0.427 4.387 3.960 -0.000 0.000 0.296 103 G C -1.870 173.167 174.900 0.228 0.000 1.306 103 G CA -0.750 44.486 45.100 0.226 0.000 0.836 103 G HN 0.632 nan 8.290 nan 0.000 0.517 104 I N 2.075 122.771 120.570 0.210 0.000 2.418 104 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 104 I C -0.117 176.063 176.117 0.105 0.000 1.008 104 I CA -0.466 60.913 61.300 0.132 0.000 1.104 104 I CB 1.252 39.256 38.000 0.007 0.000 1.264 104 I HN 0.860 nan 8.210 nan 0.000 0.438 105 D N 3.421 123.910 120.400 0.148 0.000 3.016 105 D HA 0.035 4.675 4.640 -0.000 0.000 0.237 105 D C 1.548 177.875 176.300 0.044 0.000 1.275 105 D CA 0.615 54.667 54.000 0.086 0.000 1.231 105 D CB -0.333 40.525 40.800 0.096 0.000 0.924 105 D HN 0.442 nan 8.370 nan 0.000 0.200 106 T N -2.208 112.395 114.554 0.082 0.000 2.942 106 T HA 0.366 4.716 4.350 -0.000 0.000 0.265 106 T C 0.957 175.677 174.700 0.033 0.000 1.062 106 T CA 0.739 62.867 62.100 0.048 0.000 1.139 106 T CB -0.413 68.489 68.868 0.058 0.000 0.883 106 T HN 0.506 nan 8.240 nan 0.000 0.468 107 A N 1.638 124.496 122.820 0.064 0.000 2.464 107 A HA 0.882 5.202 4.320 -0.000 0.000 0.268 107 A C -2.906 174.614 177.584 -0.107 0.000 1.244 107 A CA -2.122 49.879 52.037 -0.061 0.000 0.871 107 A CB 0.838 19.752 19.000 -0.144 0.000 1.400 107 A HN 0.320 nan 8.150 nan 0.000 0.455 108 P HA 0.607 nan 4.420 nan 0.000 0.290 108 P C -1.494 175.554 177.300 -0.420 0.000 1.283 108 P CA -0.083 62.918 63.100 -0.165 0.000 0.869 108 P CB 1.207 32.858 31.700 -0.082 0.000 1.100 109 H N -0.873 118.230 119.070 0.056 0.000 3.038 109 H HA 0.391 4.947 4.556 -0.000 0.000 0.362 109 H C -1.279 174.080 175.328 0.052 0.000 1.167 109 H CA -0.649 55.419 56.048 0.033 0.000 1.197 109 H CB 1.981 31.841 29.762 0.164 0.000 1.840 109 H HN 0.070 nan 8.280 nan 0.000 0.540 110 V N 3.559 123.499 119.914 0.043 0.000 2.588 110 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 110 V C -0.824 175.215 176.094 -0.092 0.000 1.042 110 V CA -0.599 61.736 62.300 0.059 0.000 0.877 110 V CB 1.732 33.569 31.823 0.022 0.000 0.996 110 V HN 0.482 nan 8.190 nan 0.000 0.425 111 F N 1.937 121.922 119.950 0.058 0.000 2.532 111 F HA 0.652 5.179 4.527 -0.000 0.000 0.321 111 F C 0.374 176.195 175.800 0.035 0.000 1.089 111 F CA -0.387 57.636 58.000 0.037 0.000 0.926 111 F CB 2.359 41.370 39.000 0.019 0.000 1.168 111 F HN 0.415 nan 8.300 nan 0.000 0.459 112 S N 3.874 119.698 115.700 0.207 0.000 2.478 112 S HA 0.809 5.279 4.470 -0.000 0.000 0.312 112 S C -0.999 173.678 174.600 0.129 0.000 1.094 112 S CA -0.382 57.902 58.200 0.140 0.000 1.081 112 S CB 0.322 63.584 63.200 0.104 0.000 1.007 112 S HN 0.478 nan 8.310 nan 0.000 0.475 113 I N 4.209 124.836 120.570 0.094 0.000 2.466 113 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 113 I C -0.641 175.502 176.117 0.043 0.000 1.026 113 I CA -0.796 60.541 61.300 0.062 0.000 1.078 113 I CB 2.144 40.165 38.000 0.035 0.000 1.249 113 I HN 0.662 nan 8.210 nan 0.000 0.429 114 D N 4.810 125.230 120.400 0.034 0.000 2.437 114 D HA 0.452 5.092 4.640 -0.000 0.000 0.259 114 D C 0.915 177.229 176.300 0.023 0.000 1.118 114 D CA -0.722 53.295 54.000 0.028 0.000 1.017 114 D CB 1.105 41.917 40.800 0.021 0.000 1.120 114 D HN 0.485 nan 8.370 nan 0.000 0.541 115 A N -0.534 122.301 122.820 0.025 0.000 2.216 115 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 115 A C 1.722 179.316 177.584 0.016 0.000 1.160 115 A CA 1.173 53.231 52.037 0.035 0.000 0.725 115 A CB -0.926 18.095 19.000 0.035 0.000 0.784 115 A HN 0.632 nan 8.150 nan 0.000 0.472 116 A N -2.087 120.729 122.820 -0.008 0.000 2.390 116 A HA 0.470 4.790 4.320 -0.000 0.000 0.232 116 A C 1.551 179.120 177.584 -0.025 0.000 1.233 116 A CA 0.934 52.947 52.037 -0.040 0.000 0.907 116 A CB -0.491 18.470 19.000 -0.065 0.000 0.967 116 A HN 1.725 nan 8.150 nan 0.000 0.512 117 G N -1.113 107.685 108.800 -0.004 0.000 2.132 117 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.234 117 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.234 117 G C 0.621 175.521 174.900 -0.001 0.000 0.989 117 G CA 0.102 45.200 45.100 -0.003 0.000 0.676 117 G HN 1.392 nan 8.290 nan 0.000 0.522 118 G N -0.090 108.713 108.800 0.005 0.000 2.364 118 G HA2 0.565 4.525 3.960 -0.000 0.000 0.267 118 G HA3 0.565 4.525 3.960 -0.000 0.000 0.267 118 G C 0.096 175.018 174.900 0.037 0.000 1.233 118 G CA 0.945 46.055 45.100 0.016 0.000 0.885 118 G HN 1.244 nan 8.290 nan 0.000 0.490 119 S N 1.160 116.893 115.700 0.057 0.000 2.500 119 S HA 0.720 5.190 4.470 -0.000 0.000 0.301 119 S C -0.757 173.940 174.600 0.163 0.000 1.092 119 S CA -0.582 57.687 58.200 0.115 0.000 1.030 119 S CB 1.684 64.936 63.200 0.087 0.000 1.031 119 S HN 0.567 nan 8.310 nan 0.000 0.483 120 V N 4.043 124.072 119.914 0.192 0.000 2.808 120 V HA 0.472 4.592 4.120 -0.000 0.000 0.308 120 V C -0.426 175.663 176.094 -0.008 0.000 1.099 120 V CA -0.825 61.537 62.300 0.103 0.000 0.920 120 V CB 1.926 33.769 31.823 0.034 0.000 1.014 120 V HN 0.958 nan 8.190 nan 0.000 0.425 121 E N 2.439 122.507 120.200 -0.221 0.000 2.249 121 E HA 0.523 4.873 4.350 -0.000 0.000 0.280 121 E C -1.352 175.074 176.600 -0.289 0.000 1.016 121 E CA -0.256 55.799 56.400 -0.575 0.000 0.830 121 E CB 1.480 30.698 29.700 -0.803 0.000 1.081 121 E HN 0.755 nan 8.360 nan 0.000 0.395 122 D N 1.690 121.933 120.400 -0.261 0.000 2.652 122 D HA 0.226 4.866 4.640 -0.000 0.000 0.285 122 D C 0.668 176.832 176.300 -0.227 0.000 1.173 122 D CA -0.582 53.288 54.000 -0.217 0.000 0.981 122 D CB 1.195 41.883 40.800 -0.187 0.000 1.440 122 D HN 0.488 nan 8.370 nan 0.000 0.485 123 I N -1.496 118.904 120.570 -0.283 0.000 3.226 123 I HA 0.226 4.396 4.170 -0.000 0.000 0.277 123 I C -0.321 175.662 176.117 -0.223 0.000 1.243 123 I CA 0.410 61.573 61.300 -0.227 0.000 1.459 123 I CB -0.183 37.711 38.000 -0.176 0.000 1.093 123 I HN 0.260 nan 8.210 nan 0.000 0.453 124 Y N 0.061 120.220 120.300 -0.235 0.000 2.638 124 Y HA 0.888 5.438 4.550 -0.000 0.000 0.335 124 Y C -0.969 174.834 175.900 -0.162 0.000 1.155 124 Y CA -1.710 56.236 58.100 -0.256 0.000 1.046 124 Y CB 0.631 38.823 38.460 -0.447 0.000 1.303 124 Y HN 0.042 nan 8.280 nan 0.000 0.460 125 A N 0.998 123.868 122.820 0.082 0.000 2.605 125 A HA 0.779 5.099 4.320 -0.000 0.000 0.294 125 A C -1.468 176.053 177.584 -0.104 0.000 1.062 125 A CA -0.150 51.921 52.037 0.057 0.000 0.682 125 A CB 1.530 20.590 19.000 0.100 0.000 1.278 125 A HN 1.290 nan 8.150 nan 0.000 0.410 126 S N -0.423 115.201 115.700 -0.127 0.000 2.595 126 S HA 0.928 5.398 4.470 -0.000 0.000 0.281 126 S C -0.513 174.160 174.600 0.122 0.000 1.117 126 S CA 0.367 58.518 58.200 -0.082 0.000 0.873 126 S CB 1.748 64.786 63.200 -0.271 0.000 1.108 126 S HN 2.067 nan 8.310 nan 0.000 0.477 127 T N -0.301 114.307 114.554 0.089 0.000 2.883 127 T HA 0.884 5.234 4.350 -0.000 0.000 0.301 127 T C 0.218 174.971 174.700 0.089 0.000 1.158 127 T CA -0.077 62.086 62.100 0.106 0.000 1.007 127 T CB 0.761 69.683 68.868 0.090 0.000 1.186 127 T HN 2.033 nan 8.240 nan 0.000 0.499 128 G N 0.833 109.684 108.800 0.086 0.000 2.603 128 G HA2 0.078 4.038 3.960 -0.000 0.000 0.686 128 G HA3 0.078 4.038 3.960 -0.000 0.000 0.686 128 G C 0.670 175.624 174.900 0.089 0.000 1.286 128 G CA 0.386 45.534 45.100 0.080 0.000 0.871 128 G HN 1.906 nan 8.290 nan 0.000 0.568 129 S N -1.067 114.687 115.700 0.090 0.000 2.419 129 S HA 0.074 4.544 4.470 -0.000 0.000 0.233 129 S C 2.294 176.994 174.600 0.167 0.000 1.016 129 S CA 2.016 60.280 58.200 0.106 0.000 0.974 129 S CB -0.152 63.109 63.200 0.103 0.000 0.786 129 S HN 2.137 nan 8.310 nan 0.000 0.492 130 G N 1.313 110.228 108.800 0.193 0.000 2.985 130 G HA2 0.112 4.072 3.960 -0.000 0.000 0.209 130 G HA3 0.112 4.072 3.960 -0.000 0.000 0.209 130 G C 1.412 176.483 174.900 0.285 0.000 1.165 130 G CA 0.463 45.764 45.100 0.336 0.000 0.776 130 G HN 0.683 nan 8.290 nan 0.000 0.541 131 S N 1.703 117.498 115.700 0.158 0.000 2.382 131 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 131 S C 0.228 174.939 174.600 0.186 0.000 1.027 131 S CA 1.110 59.406 58.200 0.160 0.000 0.991 131 S CB -0.850 62.470 63.200 0.199 0.000 0.823 131 S HN 0.280 nan 8.310 nan 0.000 0.469 132 P HA 0.046 nan 4.420 nan 0.000 0.221 132 P C 0.848 178.054 177.300 -0.156 0.000 1.150 132 P CA 0.811 63.840 63.100 -0.119 0.000 0.800 132 P CB -0.282 31.187 31.700 -0.383 0.000 0.787 133 F N -0.887 119.112 119.950 0.082 0.000 2.206 133 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 133 F C 2.375 178.189 175.800 0.023 0.000 1.090 133 F CA 0.814 58.841 58.000 0.046 0.000 1.323 133 F CB -1.709 37.306 39.000 0.025 0.000 1.028 133 F HN -0.274 nan 8.300 nan 0.000 0.492 134 V N -1.069 118.949 119.914 0.173 0.000 2.343 134 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 134 V C 2.069 178.120 176.094 -0.071 0.000 1.051 134 V CA 1.733 64.035 62.300 0.004 0.000 1.036 134 V CB -0.835 30.938 31.823 -0.084 0.000 0.654 134 V HN 0.262 nan 8.190 nan 0.000 0.451 135 Y N 1.321 121.608 120.300 -0.021 0.000 2.274 135 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 135 Y C 2.462 178.347 175.900 -0.026 0.000 1.145 135 Y CA 1.560 59.644 58.100 -0.026 0.000 1.203 135 Y CB -0.982 37.480 38.460 0.004 0.000 0.984 135 Y HN 0.270 nan 8.280 nan 0.000 0.533 136 G N -0.682 108.197 108.800 0.133 0.000 2.433 136 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 136 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 136 G C 1.829 176.760 174.900 0.053 0.000 1.186 136 G CA 1.401 46.554 45.100 0.090 0.000 0.779 136 G HN 0.258 nan 8.290 nan 0.000 0.543 137 V N 1.208 121.141 119.914 0.032 0.000 2.255 137 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 137 V C 2.961 179.022 176.094 -0.054 0.000 1.051 137 V CA 1.713 64.011 62.300 -0.004 0.000 1.018 137 V CB -0.591 31.223 31.823 -0.014 0.000 0.641 137 V HN 0.343 nan 8.190 nan 0.000 0.445 138 L N -0.581 120.547 121.223 -0.157 0.000 2.012 138 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 138 L C 2.765 179.544 176.870 -0.153 0.000 1.073 138 L CA 1.562 56.207 54.840 -0.325 0.000 0.748 138 L CB -0.842 40.677 42.059 -0.899 0.000 0.891 138 L HN 0.337 nan 8.230 nan 0.000 0.431 139 E N -0.230 119.959 120.200 -0.018 0.000 2.097 139 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 139 E C 2.361 179.025 176.600 0.107 0.000 1.000 139 E CA 1.754 58.232 56.400 0.131 0.000 0.804 139 E CB -0.121 29.666 29.700 0.146 0.000 0.740 139 E HN 0.337 nan 8.360 nan 0.000 0.454 140 S N -0.135 115.602 115.700 0.062 0.000 2.362 140 S HA -0.066 4.404 4.470 -0.000 0.000 0.221 140 S C 1.685 176.315 174.600 0.050 0.000 1.032 140 S CA 0.806 59.038 58.200 0.053 0.000 0.973 140 S CB 0.142 63.365 63.200 0.037 0.000 0.849 140 S HN 0.212 nan 8.310 nan 0.000 0.465 141 Q N -0.988 118.834 119.800 0.037 0.000 2.282 141 Q HA 0.190 4.530 4.340 -0.000 0.000 0.206 141 Q C -0.587 175.439 176.000 0.044 0.000 0.878 141 Q CA -0.192 55.626 55.803 0.025 0.000 0.944 141 Q CB 0.447 29.187 28.738 0.003 0.000 1.100 141 Q HN 0.668 nan 8.270 nan 0.000 0.509 142 Y N 0.655 120.924 120.300 -0.052 0.000 2.304 142 Y HA 0.346 4.896 4.550 -0.000 0.000 0.328 142 Y C -0.596 175.319 175.900 0.025 0.000 1.123 142 Y CA -0.288 57.788 58.100 -0.039 0.000 1.218 142 Y CB 1.362 39.769 38.460 -0.089 0.000 1.207 142 Y HN -0.252 nan 8.280 nan 0.000 0.495 143 S N 4.088 119.345 115.700 -0.739 0.000 2.538 143 S HA 0.263 4.733 4.470 -0.000 0.000 0.288 143 S C 0.388 174.447 174.600 -0.902 0.000 1.108 143 S CA -0.691 57.144 58.200 -0.608 0.000 0.971 143 S CB 1.279 64.314 63.200 -0.275 0.000 1.041 143 S HN 0.940 nan 8.310 nan 0.000 0.483 144 E N 2.013 121.915 120.200 -0.496 0.000 2.160 144 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 144 E C 1.102 177.597 176.600 -0.176 0.000 0.991 144 E CA 0.955 57.216 56.400 -0.231 0.000 0.810 144 E CB 0.097 29.785 29.700 -0.020 0.000 0.742 144 E HN 0.427 nan 8.360 nan 0.000 0.466 145 K N 0.137 120.437 120.400 -0.168 0.000 2.439 145 K HA 0.024 4.344 4.320 -0.000 0.000 0.197 145 K C 0.875 177.404 176.600 -0.118 0.000 1.041 145 K CA 0.330 56.550 56.287 -0.111 0.000 0.970 145 K CB -0.244 32.205 32.500 -0.086 0.000 0.773 145 K HN 0.234 nan 8.250 nan 0.000 0.479 146 M N 2.137 121.633 119.600 -0.175 0.000 2.248 146 M HA -0.073 4.406 4.480 -0.000 0.000 0.343 146 M C 0.969 177.220 176.300 -0.082 0.000 1.243 146 M CA 0.477 55.696 55.300 -0.135 0.000 1.025 146 M CB 0.198 32.694 32.600 -0.175 0.000 1.759 146 M HN 0.143 nan 8.290 nan 0.000 0.452 147 T N 0.025 114.543 114.554 -0.059 0.000 2.726 147 T HA 0.183 4.533 4.350 -0.000 0.000 0.294 147 T C 1.097 175.778 174.700 -0.032 0.000 1.013 147 T CA -1.037 61.039 62.100 -0.040 0.000 0.996 147 T CB 0.801 69.649 68.868 -0.033 0.000 1.016 147 T HN 0.440 nan 8.240 nan 0.000 0.529 148 V N 1.458 121.359 119.914 -0.023 0.000 2.343 148 V HA -0.117 4.002 4.120 -0.000 0.000 0.247 148 V C 2.445 178.527 176.094 -0.020 0.000 1.051 148 V CA 2.332 64.622 62.300 -0.018 0.000 1.036 148 V CB -0.999 30.814 31.823 -0.016 0.000 0.654 148 V HN 0.909 nan 8.190 nan 0.000 0.451 149 D N -0.458 119.929 120.400 -0.022 0.000 2.178 149 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 149 D C 2.193 178.478 176.300 -0.024 0.000 0.980 149 D CA 1.034 55.021 54.000 -0.022 0.000 0.842 149 D CB -0.102 40.685 40.800 -0.020 0.000 0.948 149 D HN 0.530 nan 8.370 nan 0.000 0.472 150 E N -0.016 120.167 120.200 -0.028 0.000 2.106 150 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 150 E C 2.229 178.812 176.600 -0.027 0.000 0.984 150 E CA 0.974 57.354 56.400 -0.032 0.000 0.806 150 E CB -0.142 29.531 29.700 -0.045 0.000 0.750 150 E HN 0.329 nan 8.360 nan 0.000 0.458 151 G N 0.744 109.531 108.800 -0.021 0.000 2.414 151 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 151 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 151 G C 1.733 176.629 174.900 -0.007 0.000 1.188 151 G CA 0.635 45.734 45.100 -0.001 0.000 0.783 151 G HN 0.116 nan 8.290 nan 0.000 0.537 152 V N 1.559 121.464 119.914 -0.016 0.000 2.317 152 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 152 V C 2.617 178.697 176.094 -0.023 0.000 1.065 152 V CA 2.369 64.655 62.300 -0.023 0.000 1.049 152 V CB -0.439 31.368 31.823 -0.027 0.000 0.651 152 V HN 0.285 nan 8.190 nan 0.000 0.450 153 D N -0.457 119.930 120.400 -0.022 0.000 2.097 153 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 153 D C 1.972 178.258 176.300 -0.022 0.000 0.989 153 D CA 1.206 55.193 54.000 -0.022 0.000 0.827 153 D CB -0.378 40.409 40.800 -0.022 0.000 0.966 153 D HN 0.358 nan 8.370 nan 0.000 0.456 154 L N 0.979 122.190 121.223 -0.020 0.000 2.042 154 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 154 L C 2.380 179.231 176.870 -0.032 0.000 1.076 154 L CA 1.531 56.359 54.840 -0.020 0.000 0.749 154 L CB -0.637 41.419 42.059 -0.004 0.000 0.893 154 L HN 0.074 nan 8.230 nan 0.000 0.432 155 V N -2.951 116.943 119.914 -0.032 0.000 2.453 155 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 155 V C 2.429 178.501 176.094 -0.038 0.000 1.048 155 V CA 1.720 63.993 62.300 -0.044 0.000 1.049 155 V CB -0.966 30.832 31.823 -0.041 0.000 0.672 155 V HN 0.406 nan 8.190 nan 0.000 0.457 156 I N 0.003 120.554 120.570 -0.031 0.000 2.264 156 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 156 I C 3.026 179.126 176.117 -0.027 0.000 1.111 156 I CA 1.980 63.263 61.300 -0.029 0.000 1.382 156 I CB -0.376 37.608 38.000 -0.026 0.000 1.060 156 I HN 0.234 nan 8.210 nan 0.000 0.418 157 R N 0.583 121.067 120.500 -0.027 0.000 2.062 157 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 157 R C 2.485 178.771 176.300 -0.024 0.000 1.136 157 R CA 1.459 57.544 56.100 -0.024 0.000 0.948 157 R CB -0.383 29.903 30.300 -0.022 0.000 0.845 157 R HN 0.345 nan 8.270 nan 0.000 0.430 158 A N 1.428 124.229 122.820 -0.031 0.000 1.884 158 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 158 A C 2.140 179.716 177.584 -0.014 0.000 1.197 158 A CA 1.827 53.845 52.037 -0.030 0.000 0.637 158 A CB -0.784 18.175 19.000 -0.068 0.000 0.827 158 A HN 0.343 nan 8.150 nan 0.000 0.450 159 I N -0.635 119.921 120.570 -0.023 0.000 2.315 159 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 159 I C 2.527 178.631 176.117 -0.022 0.000 1.117 159 I CA 1.416 62.707 61.300 -0.015 0.000 1.404 159 I CB -0.380 37.609 38.000 -0.019 0.000 1.071 159 I HN 0.241 nan 8.210 nan 0.000 0.419 160 S N 0.589 116.272 115.700 -0.028 0.000 2.423 160 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 160 S C 2.184 176.753 174.600 -0.052 0.000 1.014 160 S CA 1.129 59.307 58.200 -0.037 0.000 0.965 160 S CB -0.106 63.075 63.200 -0.031 0.000 0.785 160 S HN 0.526 nan 8.310 nan 0.000 0.495 161 A N 1.702 124.495 122.820 -0.045 0.000 1.855 161 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 161 A C 2.381 179.877 177.584 -0.148 0.000 1.191 161 A CA 1.583 53.581 52.037 -0.066 0.000 0.613 161 A CB -1.266 17.730 19.000 -0.007 0.000 0.829 161 A HN 0.502 nan 8.150 nan 0.000 0.442 162 A N -0.096 122.676 122.820 -0.079 0.000 1.917 162 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 162 A C 2.085 179.553 177.584 -0.193 0.000 1.182 162 A CA 2.086 54.058 52.037 -0.107 0.000 0.633 162 A CB -0.534 18.524 19.000 0.098 0.000 0.819 162 A HN 0.562 nan 8.150 nan 0.000 0.448 163 K N -0.745 119.589 120.400 -0.111 0.000 2.152 163 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 163 K C 2.126 178.645 176.600 -0.136 0.000 1.048 163 K CA 1.426 57.656 56.287 -0.095 0.000 0.933 163 K CB -0.089 32.376 32.500 -0.059 0.000 0.721 163 K HN 0.506 nan 8.250 nan 0.000 0.447 164 Q N -0.212 119.481 119.800 -0.177 0.000 2.389 164 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 164 Q C 0.995 176.854 176.000 -0.235 0.000 0.944 164 Q CA 0.748 56.450 55.803 -0.167 0.000 0.908 164 Q CB 0.604 29.261 28.738 -0.135 0.000 1.002 164 Q HN 0.185 nan 8.270 nan 0.000 0.493 165 R N 0.327 120.570 120.500 -0.429 0.000 2.600 165 R HA 0.193 4.533 4.340 -0.000 0.000 0.392 165 R C -0.673 175.328 176.300 -0.498 0.000 1.032 165 R CA 0.004 55.775 56.100 -0.549 0.000 1.139 165 R CB 0.780 30.508 30.300 -0.954 0.000 1.400 165 R HN -0.006 nan 8.270 nan 0.000 0.566 166 D N 0.150 120.378 120.400 -0.287 0.000 2.479 166 D HA 0.069 4.709 4.640 -0.000 0.000 0.246 166 D C 0.731 177.016 176.300 -0.024 0.000 1.336 166 D CA -0.222 53.742 54.000 -0.059 0.000 0.967 166 D CB 1.449 42.277 40.800 0.047 0.000 1.275 166 D HN -0.039 nan 8.370 nan 0.000 0.577 167 S N 1.956 117.659 115.700 0.005 0.000 2.561 167 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 167 S C 1.750 176.363 174.600 0.021 0.000 0.977 167 S CA 0.461 58.665 58.200 0.007 0.000 0.926 167 S CB 0.164 63.374 63.200 0.016 0.000 0.769 167 S HN 0.404 nan 8.310 nan 0.000 0.533 168 A N 0.868 123.710 122.820 0.036 0.000 2.167 168 A HA 0.397 4.717 4.320 -0.000 0.000 0.214 168 A C 1.092 178.695 177.584 0.033 0.000 1.151 168 A CA 0.117 52.178 52.037 0.040 0.000 0.735 168 A CB -0.120 18.914 19.000 0.057 0.000 0.802 168 A HN 0.439 nan 8.150 nan 0.000 0.467 169 S N -1.425 114.289 115.700 0.024 0.000 2.532 169 S HA 0.738 5.208 4.470 -0.000 0.000 0.301 169 S C 0.073 174.671 174.600 -0.003 0.000 1.083 169 S CA 0.009 58.218 58.200 0.015 0.000 1.025 169 S CB 1.821 65.033 63.200 0.020 0.000 1.056 169 S HN 1.087 nan 8.310 nan 0.000 0.494 170 G N -0.171 108.627 108.800 -0.003 0.000 2.313 170 G HA2 0.600 4.560 3.960 -0.000 0.000 0.296 170 G HA3 0.600 4.560 3.960 -0.000 0.000 0.296 170 G C -0.351 174.545 174.900 -0.006 0.000 1.356 170 G CA 0.379 45.473 45.100 -0.009 0.000 0.833 170 G HN 1.502 nan 8.290 nan 0.000 0.552 171 G N -1.302 107.493 108.800 -0.008 0.000 2.685 171 G HA2 0.350 4.310 3.960 -0.000 0.000 0.387 171 G HA3 0.350 4.310 3.960 -0.000 0.000 0.387 171 G C 0.052 174.945 174.900 -0.013 0.000 1.324 171 G CA 0.474 45.569 45.100 -0.008 0.000 0.878 171 G HN 2.119 nan 8.290 nan 0.000 0.527 172 M N 0.060 119.652 119.600 -0.014 0.000 2.248 172 M HA 0.567 5.047 4.480 -0.000 0.000 0.337 172 M C 0.633 176.919 176.300 -0.023 0.000 1.121 172 M CA -0.185 55.103 55.300 -0.018 0.000 1.155 172 M CB 0.074 32.662 32.600 -0.019 0.000 1.514 172 M HN 0.443 nan 8.290 nan 0.000 0.452 173 I N 4.145 124.701 120.570 -0.024 0.000 2.371 173 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 173 I C -0.381 175.716 176.117 -0.033 0.000 1.028 173 I CA -0.442 60.841 61.300 -0.027 0.000 1.345 173 I CB 0.576 38.560 38.000 -0.026 0.000 1.407 173 I HN 0.555 nan 8.210 nan 0.000 0.501 174 D N 5.882 126.259 120.400 -0.038 0.000 2.210 174 D HA 0.511 5.151 4.640 -0.000 0.000 0.249 174 D C -0.495 175.778 176.300 -0.045 0.000 1.078 174 D CA -0.040 53.933 54.000 -0.045 0.000 0.875 174 D CB 2.037 42.801 40.800 -0.059 0.000 1.175 174 D HN 0.051 nan 8.370 nan 0.000 0.440 175 V N 0.513 120.395 119.914 -0.053 0.000 2.876 175 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 175 V C -0.466 175.563 176.094 -0.108 0.000 1.085 175 V CA -0.944 61.316 62.300 -0.067 0.000 0.945 175 V CB 1.960 33.748 31.823 -0.059 0.000 1.017 175 V HN 0.688 nan 8.190 nan 0.000 0.428 176 A N 2.643 125.369 122.820 -0.156 0.000 2.422 176 A HA 0.894 5.214 4.320 -0.000 0.000 0.302 176 A C -1.345 176.077 177.584 -0.270 0.000 1.041 176 A CA -0.554 51.290 52.037 -0.322 0.000 0.708 176 A CB 1.992 20.647 19.000 -0.574 0.000 1.257 176 A HN 0.737 nan 8.150 nan 0.000 0.414 177 V N 2.998 122.748 119.914 -0.273 0.000 2.448 177 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 177 V C -0.471 175.531 176.094 -0.153 0.000 1.025 177 V CA -0.197 62.010 62.300 -0.156 0.000 0.859 177 V CB 1.391 33.159 31.823 -0.091 0.000 0.988 177 V HN 0.718 nan 8.190 nan 0.000 0.431 178 I N 4.957 125.490 120.570 -0.062 0.000 2.390 178 I HA 0.485 4.655 4.170 -0.000 0.000 0.283 178 I C 0.191 176.353 176.117 0.075 0.000 1.016 178 I CA -0.099 61.225 61.300 0.040 0.000 1.151 178 I CB 1.747 39.818 38.000 0.118 0.000 1.293 178 I HN 0.738 nan 8.210 nan 0.000 0.458 179 T N 1.175 115.787 114.554 0.097 0.000 2.908 179 T HA 0.418 4.768 4.350 -0.000 0.000 0.290 179 T C 0.685 175.428 174.700 0.072 0.000 1.034 179 T CA -0.898 61.240 62.100 0.063 0.000 1.010 179 T CB 2.581 71.472 68.868 0.039 0.000 1.068 179 T HN 0.482 nan 8.240 nan 0.000 0.481 180 R N 1.058 121.535 120.500 -0.038 0.000 2.096 180 R HA -0.020 4.319 4.340 -0.000 0.000 0.235 180 R C 2.175 178.455 176.300 -0.034 0.000 1.127 180 R CA 1.775 57.778 56.100 -0.163 0.000 0.968 180 R CB -0.396 29.813 30.300 -0.152 0.000 0.861 180 R HN 0.778 nan 8.270 nan 0.000 0.440 181 K N -0.181 120.231 120.400 0.020 0.000 1.973 181 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 181 K C 0.700 177.359 176.600 0.098 0.000 1.045 181 K CA 1.975 58.292 56.287 0.050 0.000 0.937 181 K CB -0.003 32.514 32.500 0.029 0.000 0.721 181 K HN 0.250 nan 8.250 nan 0.000 0.438 182 D N -0.158 120.302 120.400 0.099 0.000 2.349 182 D HA 0.108 4.748 4.640 -0.000 0.000 0.214 182 D C 0.890 177.281 176.300 0.152 0.000 1.063 182 D CA 0.676 54.738 54.000 0.103 0.000 0.847 182 D CB 0.738 41.574 40.800 0.061 0.000 0.933 182 D HN 0.512 nan 8.370 nan 0.000 0.513 183 G N 1.710 110.667 108.800 0.262 0.000 2.598 183 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 183 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 183 G C -0.522 174.516 174.900 0.231 0.000 1.302 183 G CA -0.476 44.823 45.100 0.333 0.000 0.903 183 G HN 0.332 nan 8.290 nan 0.000 0.575 184 Y N 1.007 121.344 120.300 0.063 0.000 2.637 184 Y HA 0.457 5.007 4.550 -0.000 0.000 0.350 184 Y C 0.657 176.571 175.900 0.023 0.000 1.069 184 Y CA -0.036 58.089 58.100 0.042 0.000 1.397 184 Y CB 0.290 38.754 38.460 0.006 0.000 1.163 184 Y HN 0.549 nan 8.280 nan 0.000 0.527 185 V N 6.662 126.500 119.914 -0.127 0.000 2.417 185 V HA 0.272 4.392 4.120 -0.000 0.000 0.291 185 V C -0.308 175.657 176.094 -0.216 0.000 1.024 185 V CA -1.113 61.144 62.300 -0.072 0.000 0.861 185 V CB 1.484 33.283 31.823 -0.040 0.000 0.985 185 V HN 0.647 nan 8.190 nan 0.000 0.436 186 Q N 3.989 123.745 119.800 -0.074 0.000 2.349 186 Q HA 0.456 4.796 4.340 -0.000 0.000 0.254 186 Q C -0.688 175.283 176.000 -0.049 0.000 0.980 186 Q CA -0.497 55.261 55.803 -0.074 0.000 0.924 186 Q CB 0.992 29.768 28.738 0.064 0.000 1.209 186 Q HN 0.707 nan 8.270 nan 0.000 0.445 187 L N 7.029 128.209 121.223 -0.071 0.000 2.540 187 L HA 0.124 4.464 4.340 -0.000 0.000 0.276 187 L C -1.763 175.089 176.870 -0.030 0.000 1.212 187 L CA -1.339 53.474 54.840 -0.046 0.000 0.893 187 L CB -0.133 41.896 42.059 -0.050 0.000 1.138 187 L HN 0.482 nan 8.230 nan 0.000 0.491 188 P HA 0.076 nan 4.420 nan 0.000 0.275 188 P C 0.511 177.801 177.300 -0.018 0.000 1.228 188 P CA -0.357 62.734 63.100 -0.015 0.000 0.786 188 P CB 0.928 32.622 31.700 -0.010 0.000 0.927 189 T N 2.143 116.688 114.554 -0.017 0.000 2.570 189 T HA -0.264 4.086 4.350 -0.000 0.000 0.266 189 T C 1.290 175.981 174.700 -0.016 0.000 1.071 189 T CA 2.618 64.708 62.100 -0.017 0.000 1.172 189 T CB -1.182 67.677 68.868 -0.015 0.000 0.864 189 T HN 0.689 nan 8.240 nan 0.000 0.421 190 D N 0.848 121.241 120.400 -0.013 0.000 2.228 190 D HA -0.209 4.431 4.640 -0.000 0.000 0.203 190 D C 1.987 178.280 176.300 -0.013 0.000 0.988 190 D CA 1.490 55.483 54.000 -0.011 0.000 0.864 190 D CB -0.530 40.264 40.800 -0.009 0.000 0.928 190 D HN 0.567 nan 8.370 nan 0.000 0.469 191 Q N -0.258 119.534 119.800 -0.014 0.000 2.187 191 Q HA -0.031 4.309 4.340 -0.000 0.000 0.199 191 Q C 2.083 178.072 176.000 -0.018 0.000 0.957 191 Q CA 0.747 56.541 55.803 -0.015 0.000 0.857 191 Q CB -0.022 28.706 28.738 -0.017 0.000 0.929 191 Q HN 0.453 nan 8.270 nan 0.000 0.453 192 I N 0.530 121.088 120.570 -0.020 0.000 2.193 192 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 192 I C 2.100 178.206 176.117 -0.019 0.000 1.084 192 I CA 1.146 62.433 61.300 -0.022 0.000 1.365 192 I CB -0.192 37.793 38.000 -0.025 0.000 1.064 192 I HN 0.232 nan 8.210 nan 0.000 0.410 193 E N 0.384 120.574 120.200 -0.017 0.000 2.097 193 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 193 E C 2.253 178.844 176.600 -0.014 0.000 1.000 193 E CA 1.773 58.164 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 0.382 nan 8.360 nan 0.000 0.454 194 S N 0.405 116.097 115.700 -0.014 0.000 2.383 194 S HA -0.183 4.286 4.470 -0.000 0.000 0.229 194 S C 1.855 176.447 174.600 -0.014 0.000 1.030 194 S CA 1.117 59.309 58.200 -0.013 0.000 1.002 194 S CB -0.050 63.143 63.200 -0.012 0.000 0.829 194 S HN 0.176 nan 8.310 nan 0.000 0.467 195 R N -0.115 120.375 120.500 -0.016 0.000 2.200 195 R HA 0.243 4.583 4.340 -0.000 0.000 0.208 195 R C 2.239 178.529 176.300 -0.017 0.000 1.033 195 R CA 0.945 57.035 56.100 -0.017 0.000 1.000 195 R CB -0.304 29.985 30.300 -0.019 0.000 0.906 195 R HN 0.489 nan 8.270 nan 0.000 0.462 196 I N 0.354 120.913 120.570 -0.017 0.000 2.252 196 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 196 I C 2.695 178.803 176.117 -0.015 0.000 1.102 196 I CA 1.210 62.500 61.300 -0.017 0.000 1.385 196 I CB -0.210 37.779 38.000 -0.018 0.000 1.064 196 I HN 0.118 nan 8.210 nan 0.000 0.414 197 R N 1.000 121.492 120.500 -0.014 0.000 2.073 197 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 197 R C 2.294 178.587 176.300 -0.012 0.000 1.134 197 R CA 1.619 57.711 56.100 -0.012 0.000 0.952 197 R CB -0.069 30.224 30.300 -0.011 0.000 0.850 197 R HN 0.174 nan 8.270 nan 0.000 0.433 198 K N 0.008 120.401 120.400 -0.012 0.000 2.288 198 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 198 K C 1.696 178.288 176.600 -0.012 0.000 1.048 198 K CA 0.785 57.065 56.287 -0.012 0.000 0.956 198 K CB 0.163 32.656 32.500 -0.012 0.000 0.746 198 K HN 0.170 nan 8.250 nan 0.000 0.461 199 L N -0.562 120.653 121.223 -0.014 0.000 2.509 199 L HA 0.156 4.496 4.340 -0.000 0.000 0.222 199 L C 0.477 177.340 176.870 -0.013 0.000 1.123 199 L CA 0.161 54.993 54.840 -0.014 0.000 0.856 199 L CB 0.357 42.407 42.059 -0.016 0.000 0.985 199 L HN 0.272 nan 8.230 nan 0.000 0.456 200 G N 1.078 109.870 108.800 -0.013 0.000 2.636 200 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.261 200 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.261 200 G C -0.688 174.204 174.900 -0.014 0.000 1.018 200 G CA -0.109 44.984 45.100 -0.012 0.000 1.308 200 G HN 0.145 nan 8.290 nan 0.000 0.514 201 L N 0.012 121.226 121.223 -0.015 0.000 2.363 201 L HA 0.774 5.114 4.340 -0.000 0.000 0.239 201 L C 0.969 177.828 176.870 -0.018 0.000 1.172 201 L CA -1.266 53.563 54.840 -0.018 0.000 1.126 201 L CB 1.240 43.287 42.059 -0.020 0.000 1.616 201 L HN 0.351 nan 8.230 nan 0.000 0.457 202 I N -1.267 119.290 120.570 -0.020 0.000 4.587 202 I HA 0.244 4.414 4.170 -0.000 0.000 0.181 202 I C -0.119 175.987 176.117 -0.019 0.000 0.749 202 I CA -1.008 60.281 61.300 -0.019 0.000 1.896 202 I CB 0.558 38.546 38.000 -0.021 0.000 1.139 202 I HN 0.282 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 42.047 42.059 -0.019 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502