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 1yau_1_N 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 0.000 174.750 174.700 0.084 0.000 1.109 1 T CA 0.000 62.145 62.100 0.075 0.000 1.349 1 T CB 0.000 68.911 68.868 0.072 0.000 0.612 2 T N 2.417 117.013 114.554 0.071 0.000 2.881 2 T HA 0.762 5.111 4.350 -0.000 0.000 0.291 2 T C -0.271 174.456 174.700 0.046 0.000 0.990 2 T CA -0.785 61.356 62.100 0.068 0.000 0.976 2 T CB 1.577 70.489 68.868 0.073 0.000 0.970 2 T HN 0.873 nan 8.240 nan 0.000 0.438 3 T N -0.332 114.247 114.554 0.041 0.000 2.906 3 T HA 0.868 5.218 4.350 -0.000 0.000 0.295 3 T C -1.031 173.671 174.700 0.003 0.000 1.075 3 T CA -0.862 61.255 62.100 0.028 0.000 1.005 3 T CB 2.005 70.903 68.868 0.049 0.000 1.136 3 T HN 0.566 nan 8.240 nan 0.000 0.498 4 V N 0.234 120.143 119.914 -0.009 0.000 3.087 4 V HA 0.912 5.032 4.120 -0.000 0.000 0.306 4 V C -0.558 175.529 176.094 -0.011 0.000 1.187 4 V CA 0.063 62.339 62.300 -0.041 0.000 0.999 4 V CB 1.984 33.753 31.823 -0.090 0.000 1.049 4 V HN 1.543 nan 8.190 nan 0.000 0.431 5 G N 5.080 113.877 108.800 -0.005 0.000 2.662 5 G HA2 0.733 4.693 3.960 -0.000 0.000 0.302 5 G HA3 0.733 4.693 3.960 -0.000 0.000 0.302 5 G C -1.311 173.603 174.900 0.023 0.000 1.389 5 G CA -0.393 44.719 45.100 0.021 0.000 0.998 5 G HN 1.441 nan 8.290 nan 0.000 0.502 6 I N -0.241 120.351 120.570 0.037 0.000 2.608 6 I HA 0.820 4.990 4.170 -0.000 0.000 0.295 6 I C 0.025 176.195 176.117 0.090 0.000 1.049 6 I CA -0.903 60.439 61.300 0.071 0.000 1.063 6 I CB 2.671 40.735 38.000 0.107 0.000 1.248 6 I HN 0.511 nan 8.210 nan 0.000 0.424 7 T N 4.008 118.620 114.554 0.098 0.000 2.909 7 T HA 0.729 5.079 4.350 -0.000 0.000 0.286 7 T C -0.189 174.605 174.700 0.155 0.000 1.002 7 T CA -0.583 61.568 62.100 0.085 0.000 1.074 7 T CB 1.594 70.474 68.868 0.019 0.000 0.984 7 T HN 0.645 nan 8.240 nan 0.000 0.495 8 L N 1.441 122.715 121.223 0.084 0.000 2.242 8 L HA 0.519 4.859 4.340 -0.000 0.000 0.261 8 L C 2.053 178.932 176.870 0.016 0.000 1.052 8 L CA -1.474 53.400 54.840 0.058 0.000 0.972 8 L CB 1.126 43.201 42.059 0.027 0.000 1.562 8 L HN 0.820 nan 8.230 nan 0.000 0.509 9 K N -0.531 119.867 120.400 -0.003 0.000 2.032 9 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 9 K C -0.221 176.363 176.600 -0.025 0.000 1.048 9 K CA 1.759 58.038 56.287 -0.015 0.000 0.927 9 K CB -0.046 32.443 32.500 -0.018 0.000 0.712 9 K HN 0.467 nan 8.250 nan 0.000 0.441 10 D N 0.644 121.031 120.400 -0.020 0.000 2.945 10 D HA 0.385 5.025 4.640 -0.000 0.000 0.366 10 D C -1.077 175.216 176.300 -0.011 0.000 1.352 10 D CA -0.058 53.927 54.000 -0.025 0.000 0.810 10 D CB 1.341 42.129 40.800 -0.021 0.000 1.170 10 D HN 0.389 nan 8.370 nan 0.000 0.461 11 A N -0.208 122.609 122.820 -0.005 0.000 2.604 11 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 11 A C -1.347 176.249 177.584 0.019 0.000 1.067 11 A CA -0.563 51.480 52.037 0.010 0.000 0.683 11 A CB 1.797 20.801 19.000 0.006 0.000 1.281 11 A HN -0.040 nan 8.150 nan 0.000 0.407 12 V N 1.769 121.700 119.914 0.028 0.000 2.588 12 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 12 V C -0.773 175.329 176.094 0.013 0.000 1.042 12 V CA -0.202 62.121 62.300 0.037 0.000 0.877 12 V CB 1.583 33.447 31.823 0.068 0.000 0.996 12 V HN 0.709 nan 8.190 nan 0.000 0.425 13 I N 5.312 125.890 120.570 0.014 0.000 2.433 13 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 13 I C -0.325 175.789 176.117 -0.005 0.000 1.001 13 I CA -0.282 61.010 61.300 -0.014 0.000 1.119 13 I CB 1.803 39.798 38.000 -0.008 0.000 1.289 13 I HN 0.420 nan 8.210 nan 0.000 0.438 14 M N 5.308 124.892 119.600 -0.025 0.000 2.464 14 M HA 0.829 5.309 4.480 -0.000 0.000 0.308 14 M C -0.851 175.438 176.300 -0.019 0.000 1.127 14 M CA -0.520 54.780 55.300 -0.000 0.000 0.913 14 M CB 2.579 35.202 32.600 0.039 0.000 1.689 14 M HN 0.688 nan 8.290 nan 0.000 0.445 15 A N 1.274 124.089 122.820 -0.009 0.000 2.594 15 A HA 0.943 5.263 4.320 -0.000 0.000 0.295 15 A C -0.742 176.838 177.584 -0.006 0.000 1.071 15 A CA -0.590 51.437 52.037 -0.017 0.000 0.685 15 A CB 1.856 20.841 19.000 -0.026 0.000 1.285 15 A HN 0.825 nan 8.150 nan 0.000 0.405 16 T N -1.359 113.190 114.554 -0.009 0.000 2.841 16 T HA 0.765 5.115 4.350 -0.000 0.000 0.296 16 T C -0.320 174.378 174.700 -0.004 0.000 1.166 16 T CA -0.268 61.832 62.100 0.000 0.000 1.007 16 T CB 1.541 70.411 68.868 0.002 0.000 1.253 16 T HN 1.012 nan 8.240 nan 0.000 0.511 17 E N 0.724 120.929 120.200 0.008 0.000 3.029 17 E HA 0.642 4.991 4.350 -0.000 0.000 0.249 17 E C 0.381 176.987 176.600 0.009 0.000 1.089 17 E CA -1.002 55.402 56.400 0.007 0.000 1.089 17 E CB 0.698 30.406 29.700 0.014 0.000 1.428 17 E HN 0.632 nan 8.360 nan 0.000 0.555 18 R N -1.188 119.321 120.500 0.016 0.000 2.538 18 R HA 0.249 4.589 4.340 -0.000 0.000 0.372 18 R C -0.011 176.315 176.300 0.043 0.000 0.950 18 R CA -0.386 55.726 56.100 0.020 0.000 1.168 18 R CB 0.649 30.954 30.300 0.009 0.000 1.542 18 R HN 0.344 nan 8.270 nan 0.000 0.536 19 R N 1.654 122.182 120.500 0.047 0.000 2.389 19 R HA 0.247 4.586 4.340 -0.000 0.000 0.295 19 R C -0.820 175.524 176.300 0.073 0.000 1.075 19 R CA 0.065 56.200 56.100 0.060 0.000 1.005 19 R CB 0.867 31.197 30.300 0.050 0.000 0.987 19 R HN -0.192 nan 8.270 nan 0.000 0.452 20 V N 4.776 124.746 119.914 0.093 0.000 2.407 20 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 20 V C -0.080 176.055 176.094 0.067 0.000 1.018 20 V CA -0.695 61.666 62.300 0.102 0.000 0.842 20 V CB 1.568 33.498 31.823 0.178 0.000 0.996 20 V HN 1.016 nan 8.190 nan 0.000 0.426 21 T N 2.101 116.689 114.554 0.056 0.000 2.950 21 T HA 0.807 5.157 4.350 -0.000 0.000 0.288 21 T C -0.495 174.219 174.700 0.023 0.000 1.035 21 T CA -0.846 61.282 62.100 0.046 0.000 1.028 21 T CB 2.043 70.953 68.868 0.071 0.000 1.109 21 T HN 0.371 nan 8.240 nan 0.000 0.514 22 M N 2.685 122.294 119.600 0.015 0.000 2.027 22 M HA 0.305 4.785 4.480 -0.000 0.000 0.329 22 M C 0.243 176.597 176.300 0.090 0.000 0.971 22 M CA -0.274 55.035 55.300 0.016 0.000 0.933 22 M CB 0.305 32.860 32.600 -0.075 0.000 1.392 22 M HN 0.939 nan 8.290 nan 0.000 0.394 23 E N 0.426 120.670 120.200 0.073 0.000 3.211 23 E HA -0.369 3.981 4.350 -0.000 0.000 0.393 23 E C 0.279 176.935 176.600 0.094 0.000 1.515 23 E CA 2.234 58.681 56.400 0.079 0.000 1.385 23 E CB -0.832 28.916 29.700 0.081 0.000 1.616 23 E HN 0.965 nan 8.360 nan 0.000 0.489 24 N N 0.948 119.709 118.700 0.102 0.000 2.412 24 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 24 N C 0.506 176.100 175.510 0.140 0.000 1.101 24 N CA 0.072 53.175 53.050 0.088 0.000 0.881 24 N CB 0.058 38.571 38.487 0.044 0.000 0.969 24 N HN 0.138 nan 8.380 nan 0.000 0.459 25 F N 2.614 122.559 119.950 -0.008 0.000 2.462 25 F HA 0.333 4.860 4.527 -0.000 0.000 0.360 25 F C -0.085 175.696 175.800 -0.032 0.000 1.134 25 F CA -2.122 55.865 58.000 -0.021 0.000 1.148 25 F CB -0.097 38.889 39.000 -0.023 0.000 1.147 25 F HN -0.029 nan 8.300 nan 0.000 0.550 26 I N 8.287 129.098 120.570 0.400 0.000 2.460 26 I HA -0.090 4.080 4.170 -0.000 0.000 0.297 26 I C 1.449 177.647 176.117 0.135 0.000 1.139 26 I CA -0.087 61.331 61.300 0.197 0.000 1.340 26 I CB 0.323 38.392 38.000 0.115 0.000 1.444 26 I HN 0.605 nan 8.210 nan 0.000 0.557 27 M N 4.272 123.799 119.600 -0.123 0.000 2.098 27 M HA -0.025 4.455 4.480 -0.000 0.000 0.262 27 M C 0.720 176.626 176.300 -0.657 0.000 1.072 27 M CA 1.684 56.682 55.300 -0.504 0.000 1.133 27 M CB -0.420 31.801 32.600 -0.631 0.000 1.344 27 M HN 0.481 nan 8.290 nan 0.000 0.414 28 H N -0.097 118.975 119.070 0.003 0.000 2.689 28 H HA 0.288 4.844 4.556 -0.000 0.000 0.346 28 H C 0.215 175.557 175.328 0.023 0.000 1.037 28 H CA -0.329 55.725 56.048 0.011 0.000 1.234 28 H CB 1.241 31.002 29.762 -0.001 0.000 1.572 28 H HN 0.093 nan 8.280 nan 0.000 0.524 29 K N 1.108 121.576 120.400 0.114 0.000 2.366 29 K HA 0.043 4.363 4.320 -0.000 0.000 0.198 29 K C 0.431 177.072 176.600 0.068 0.000 1.044 29 K CA 0.563 56.894 56.287 0.074 0.000 0.973 29 K CB 0.581 33.112 32.500 0.052 0.000 0.767 29 K HN 0.405 nan 8.250 nan 0.000 0.475 30 N N 0.987 119.737 118.700 0.083 0.000 2.646 30 N HA 0.091 4.830 4.740 -0.000 0.000 0.303 30 N C -0.623 174.903 175.510 0.026 0.000 1.921 30 N CA -0.204 52.872 53.050 0.043 0.000 0.872 30 N CB 1.315 39.819 38.487 0.028 0.000 1.327 30 N HN 0.085 nan 8.380 nan 0.000 0.492 31 G N 0.683 109.505 108.800 0.037 0.000 2.634 31 G HA2 0.104 4.064 3.960 -0.000 0.000 0.255 31 G HA3 0.104 4.064 3.960 -0.000 0.000 0.255 31 G C -0.222 174.666 174.900 -0.019 0.000 1.205 31 G CA -0.108 44.995 45.100 0.006 0.000 0.884 31 G HN 0.182 nan 8.290 nan 0.000 0.549 32 K N -0.204 120.176 120.400 -0.033 0.000 2.244 32 K HA 0.422 4.742 4.320 -0.000 0.000 0.260 32 K C 0.058 176.578 176.600 -0.133 0.000 0.951 32 K CA -0.638 55.559 56.287 -0.149 0.000 0.826 32 K CB 0.880 33.234 32.500 -0.244 0.000 1.108 32 K HN 0.422 nan 8.250 nan 0.000 0.433 33 K N 3.374 123.658 120.400 -0.193 0.000 2.517 33 K HA 0.152 4.472 4.320 -0.000 0.000 0.210 33 K C -0.802 175.778 176.600 -0.034 0.000 1.166 33 K CA -0.330 55.961 56.287 0.006 0.000 1.030 33 K CB 0.671 33.200 32.500 0.047 0.000 0.974 33 K HN 0.305 nan 8.250 nan 0.000 0.585 34 L N 0.734 121.738 121.223 -0.365 0.000 2.381 34 L HA 0.566 4.906 4.340 -0.000 0.000 0.274 34 L C -1.717 174.858 176.870 -0.492 0.000 0.988 34 L CA -0.502 54.218 54.840 -0.200 0.000 0.824 34 L CB 0.877 42.891 42.059 -0.075 0.000 1.263 34 L HN -0.115 nan 8.230 nan 0.000 0.410 35 F N 2.413 122.405 119.950 0.071 0.000 2.565 35 F HA 0.491 5.018 4.527 -0.000 0.000 0.313 35 F C -0.081 175.656 175.800 -0.106 0.000 1.091 35 F CA -0.557 57.436 58.000 -0.012 0.000 0.915 35 F CB 1.956 40.932 39.000 -0.040 0.000 1.208 35 F HN 0.474 nan 8.300 nan 0.000 0.453 36 Q N 3.277 122.937 119.800 -0.233 0.000 2.286 36 Q HA 0.425 4.765 4.340 -0.000 0.000 0.257 36 Q C 0.305 176.178 176.000 -0.212 0.000 0.941 36 Q CA -0.102 55.322 55.803 -0.633 0.000 0.912 36 Q CB 0.993 29.049 28.738 -1.137 0.000 1.192 36 Q HN 0.869 nan 8.270 nan 0.000 0.410 37 I N -0.852 119.630 120.570 -0.146 0.000 4.327 37 I HA 0.537 4.707 4.170 -0.000 0.000 0.331 37 I C -0.303 175.771 176.117 -0.072 0.000 1.348 37 I CA -0.309 60.945 61.300 -0.076 0.000 1.152 37 I CB 0.855 38.831 38.000 -0.040 0.000 1.151 37 I HN 0.372 nan 8.210 nan 0.000 0.410 38 D N -0.105 120.241 120.400 -0.091 0.000 2.692 38 D HA 0.233 4.873 4.640 -0.000 0.000 0.290 38 D C 0.698 176.937 176.300 -0.102 0.000 1.281 38 D CA 0.022 53.986 54.000 -0.059 0.000 0.804 38 D CB 1.828 42.627 40.800 -0.002 0.000 1.331 38 D HN -0.108 nan 8.370 nan 0.000 0.432 39 T N -0.058 114.424 114.554 -0.120 0.000 2.653 39 T HA -0.189 4.160 4.350 -0.000 0.000 0.268 39 T C 0.895 175.321 174.700 -0.456 0.000 1.035 39 T CA 1.660 63.562 62.100 -0.329 0.000 1.154 39 T CB -0.338 68.277 68.868 -0.421 0.000 0.862 39 T HN 0.402 nan 8.240 nan 0.000 0.441 40 Y N 1.200 121.554 120.300 0.091 0.000 2.699 40 Y HA 0.413 4.963 4.550 -0.000 0.000 0.282 40 Y C 0.097 176.090 175.900 0.155 0.000 1.058 40 Y CA -0.748 57.433 58.100 0.135 0.000 1.194 40 Y CB 0.200 38.724 38.460 0.107 0.000 1.193 40 Y HN -0.002 nan 8.280 nan 0.000 0.562 41 T N -0.230 114.453 114.554 0.214 0.000 2.928 41 T HA 0.669 5.019 4.350 -0.000 0.000 0.296 41 T C 0.201 175.009 174.700 0.180 0.000 1.000 41 T CA -0.825 61.390 62.100 0.192 0.000 0.989 41 T CB 1.779 70.711 68.868 0.107 0.000 1.005 41 T HN 0.384 nan 8.240 nan 0.000 0.442 42 G N 1.565 110.529 108.800 0.274 0.000 2.511 42 G HA2 0.790 4.750 3.960 -0.000 0.000 0.318 42 G HA3 0.790 4.750 3.960 -0.000 0.000 0.318 42 G C -1.348 173.675 174.900 0.205 0.000 1.210 42 G CA -0.825 44.455 45.100 0.300 0.000 0.969 42 G HN 0.712 nan 8.290 nan 0.000 0.484 43 M N 1.330 121.055 119.600 0.208 0.000 2.326 43 M HA 0.492 4.972 4.480 -0.000 0.000 0.292 43 M C -0.337 176.097 176.300 0.223 0.000 1.081 43 M CA -0.619 54.786 55.300 0.175 0.000 0.919 43 M CB 2.352 35.022 32.600 0.116 0.000 1.634 43 M HN 0.722 nan 8.290 nan 0.000 0.451 44 T N 2.830 117.486 114.554 0.169 0.000 2.925 44 T HA 0.804 5.154 4.350 -0.000 0.000 0.285 44 T C -0.376 174.413 174.700 0.149 0.000 1.021 44 T CA -0.821 61.380 62.100 0.168 0.000 1.042 44 T CB 1.257 70.192 68.868 0.112 0.000 1.037 44 T HN 0.698 nan 8.240 nan 0.000 0.481 45 I N -0.540 120.129 120.570 0.165 0.000 2.569 45 I HA 0.925 5.094 4.170 -0.000 0.000 0.296 45 I C -0.652 175.526 176.117 0.102 0.000 1.028 45 I CA -1.478 59.896 61.300 0.123 0.000 1.082 45 I CB 1.774 39.857 38.000 0.138 0.000 1.264 45 I HN 0.986 nan 8.210 nan 0.000 0.429 46 A N 3.643 126.510 122.820 0.079 0.000 2.539 46 A HA 1.011 5.331 4.320 -0.000 0.000 0.296 46 A C 0.026 177.649 177.584 0.064 0.000 1.073 46 A CA -0.095 51.986 52.037 0.073 0.000 0.700 46 A CB 1.156 20.199 19.000 0.072 0.000 1.296 46 A HN 2.065 nan 8.150 nan 0.000 0.405 47 G N -0.736 108.101 108.800 0.062 0.000 2.445 47 G HA2 0.299 4.259 3.960 -0.000 0.000 0.212 47 G HA3 0.299 4.259 3.960 -0.000 0.000 0.212 47 G C -0.554 174.378 174.900 0.053 0.000 1.217 47 G CA -0.132 45.002 45.100 0.056 0.000 1.002 47 G HN 2.051 nan 8.290 nan 0.000 0.574 48 L N 0.995 122.248 121.223 0.051 0.000 2.410 48 L HA 0.511 4.851 4.340 -0.000 0.000 0.273 48 L C 1.794 178.688 176.870 0.040 0.000 1.144 48 L CA 0.548 55.414 54.840 0.043 0.000 0.863 48 L CB 1.360 43.442 42.059 0.038 0.000 1.140 48 L HN 0.707 nan 8.230 nan 0.000 0.463 49 V N 5.140 125.074 119.914 0.034 0.000 2.295 49 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 49 V C 2.125 178.224 176.094 0.008 0.000 1.049 49 V CA 2.181 64.498 62.300 0.029 0.000 1.024 49 V CB -1.256 30.587 31.823 0.034 0.000 0.648 49 V HN 1.060 nan 8.190 nan 0.000 0.447 50 G N -0.548 108.254 108.800 0.004 0.000 2.422 50 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 50 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 50 G C 1.247 176.140 174.900 -0.011 0.000 1.146 50 G CA 1.028 46.120 45.100 -0.013 0.000 0.769 50 G HN 0.485 nan 8.290 nan 0.000 0.547 51 D N 1.023 121.443 120.400 0.034 0.000 2.092 51 D HA -0.061 4.579 4.640 -0.000 0.000 0.193 51 D C 2.864 179.182 176.300 0.030 0.000 0.994 51 D CA 1.415 55.485 54.000 0.117 0.000 0.828 51 D CB -0.560 40.343 40.800 0.171 0.000 0.963 51 D HN 0.280 nan 8.370 nan 0.000 0.450 52 A N 0.697 123.513 122.820 -0.006 0.000 1.902 52 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 52 A C 2.132 179.617 177.584 -0.164 0.000 1.181 52 A CA 1.636 53.634 52.037 -0.066 0.000 0.623 52 A CB -0.670 18.324 19.000 -0.009 0.000 0.818 52 A HN 0.252 nan 8.150 nan 0.000 0.443 53 Q N -0.596 119.116 119.800 -0.147 0.000 2.061 53 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 53 Q C 2.169 178.001 176.000 -0.280 0.000 0.984 53 Q CA 1.684 57.358 55.803 -0.215 0.000 0.846 53 Q CB -0.404 28.259 28.738 -0.125 0.000 0.902 53 Q HN 0.484 nan 8.270 nan 0.000 0.421 54 V N 1.211 120.964 119.914 -0.270 0.000 2.287 54 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 54 V C 2.202 177.913 176.094 -0.638 0.000 1.053 54 V CA 1.617 63.643 62.300 -0.455 0.000 1.027 54 V CB -0.491 31.117 31.823 -0.359 0.000 0.646 54 V HN 0.344 nan 8.190 nan 0.000 0.447 55 L N -0.640 120.313 121.223 -0.451 0.000 2.046 55 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 55 L C 2.447 179.148 176.870 -0.282 0.000 1.077 55 L CA 1.089 55.701 54.840 -0.379 0.000 0.747 55 L CB -0.673 41.165 42.059 -0.369 0.000 0.896 55 L HN 0.196 nan 8.230 nan 0.000 0.432 56 V N -0.192 119.513 119.914 -0.348 0.000 2.343 56 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 56 V C 2.620 178.539 176.094 -0.292 0.000 1.051 56 V CA 1.703 63.758 62.300 -0.408 0.000 1.036 56 V CB -0.649 30.686 31.823 -0.814 0.000 0.654 56 V HN 0.411 nan 8.190 nan 0.000 0.451 57 R N -1.199 119.138 120.500 -0.272 0.000 2.081 57 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 57 R C 2.361 178.664 176.300 0.006 0.000 1.131 57 R CA 1.859 57.871 56.100 -0.147 0.000 0.960 57 R CB -0.471 29.738 30.300 -0.152 0.000 0.856 57 R HN 0.564 nan 8.270 nan 0.000 0.436 58 Y N -0.159 120.069 120.300 -0.121 0.000 2.165 58 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 58 Y C 2.576 178.414 175.900 -0.102 0.000 1.155 58 Y CA 0.268 58.308 58.100 -0.101 0.000 1.164 58 Y CB 0.001 38.390 38.460 -0.118 0.000 0.978 58 Y HN 0.032 nan 8.280 nan 0.000 0.513 59 M N 0.179 119.804 119.600 0.042 0.000 2.200 59 M HA -0.162 4.318 4.480 -0.000 0.000 0.265 59 M C 1.883 178.164 176.300 -0.032 0.000 1.066 59 M CA 1.466 56.752 55.300 -0.025 0.000 1.127 59 M CB -0.915 31.646 32.600 -0.065 0.000 1.379 59 M HN 0.140 nan 8.290 nan 0.000 0.420 60 K N 0.137 120.510 120.400 -0.044 0.000 2.063 60 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 60 K C 2.078 178.670 176.600 -0.014 0.000 1.048 60 K CA 1.680 57.943 56.287 -0.039 0.000 0.928 60 K CB -0.214 32.256 32.500 -0.050 0.000 0.713 60 K HN 0.307 nan 8.250 nan 0.000 0.442 61 A N 1.059 123.882 122.820 0.005 0.000 1.872 61 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 61 A C 2.068 179.660 177.584 0.013 0.000 1.187 61 A CA 1.557 53.602 52.037 0.014 0.000 0.614 61 A CB -0.352 18.670 19.000 0.035 0.000 0.826 61 A HN 0.250 nan 8.150 nan 0.000 0.442 62 E N 0.491 120.695 120.200 0.006 0.000 2.106 62 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 62 E C 1.813 178.437 176.600 0.040 0.000 0.984 62 E CA 1.145 57.550 56.400 0.009 0.000 0.806 62 E CB -0.396 29.291 29.700 -0.023 0.000 0.750 62 E HN 0.577 nan 8.360 nan 0.000 0.458 63 L N 0.205 121.435 121.223 0.011 0.000 2.109 63 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 63 L C 2.637 179.549 176.870 0.069 0.000 1.086 63 L CA 1.503 56.354 54.840 0.019 0.000 0.760 63 L CB -0.598 41.444 42.059 -0.028 0.000 0.910 63 L HN 0.282 nan 8.230 nan 0.000 0.437 64 E N 0.804 121.028 120.200 0.039 0.000 2.038 64 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 64 E C 2.250 178.881 176.600 0.051 0.000 1.000 64 E CA 1.312 57.733 56.400 0.036 0.000 0.803 64 E CB -0.033 29.675 29.700 0.013 0.000 0.750 64 E HN 0.210 nan 8.360 nan 0.000 0.448 65 L N 0.514 121.767 121.223 0.049 0.000 1.990 65 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 65 L C 2.278 179.187 176.870 0.065 0.000 1.072 65 L CA 2.134 56.999 54.840 0.042 0.000 0.755 65 L CB -1.175 40.904 42.059 0.033 0.000 0.889 65 L HN 0.328 nan 8.230 nan 0.000 0.432 66 Y N 0.226 120.514 120.300 -0.020 0.000 2.165 66 Y HA -0.300 4.250 4.550 -0.000 0.000 0.286 66 Y C 2.935 178.830 175.900 -0.009 0.000 1.155 66 Y CA 2.363 60.453 58.100 -0.017 0.000 1.164 66 Y CB -0.249 38.198 38.460 -0.021 0.000 0.978 66 Y HN 0.216 nan 8.280 nan 0.000 0.513 67 R N -0.456 120.169 120.500 0.209 0.000 2.081 67 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 67 R C 1.915 178.231 176.300 0.026 0.000 1.131 67 R CA 1.601 57.778 56.100 0.128 0.000 0.960 67 R CB -0.368 29.999 30.300 0.112 0.000 0.856 67 R HN 0.344 nan 8.270 nan 0.000 0.436 68 L N 1.147 122.375 121.223 0.008 0.000 2.056 68 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 68 L C 2.382 179.220 176.870 -0.053 0.000 1.078 68 L CA 1.719 56.550 54.840 -0.015 0.000 0.749 68 L CB -0.909 41.144 42.059 -0.010 0.000 0.901 68 L HN 0.222 nan 8.230 nan 0.000 0.433 69 Q N -1.250 118.493 119.800 -0.096 0.000 2.079 69 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 69 Q C 2.199 178.088 176.000 -0.184 0.000 0.974 69 Q CA 1.328 57.045 55.803 -0.144 0.000 0.840 69 Q CB 0.004 28.628 28.738 -0.191 0.000 0.898 69 Q HN 0.235 nan 8.270 nan 0.000 0.430 70 R N -0.333 120.010 120.500 -0.262 0.000 2.223 70 R HA 0.180 4.520 4.340 -0.000 0.000 0.198 70 R C 0.275 176.518 176.300 -0.096 0.000 0.984 70 R CA 0.220 56.174 56.100 -0.244 0.000 1.018 70 R CB 0.325 30.369 30.300 -0.427 0.000 0.945 70 R HN 0.069 nan 8.270 nan 0.000 0.479 71 R N -1.094 119.374 120.500 -0.054 0.000 3.953 71 R HA -0.136 4.204 4.340 -0.000 0.000 0.340 71 R C -0.903 175.415 176.300 0.029 0.000 1.195 71 R CA 1.018 57.115 56.100 -0.005 0.000 0.929 71 R CB -1.937 28.357 30.300 -0.011 0.000 1.402 71 R HN 0.214 nan 8.270 nan 0.000 0.540 72 V N -3.753 116.193 119.914 0.054 0.000 3.114 72 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 72 V C 0.039 176.237 176.094 0.173 0.000 1.168 72 V CA -1.362 60.999 62.300 0.103 0.000 1.015 72 V CB 2.243 34.123 31.823 0.096 0.000 1.050 72 V HN 0.144 nan 8.190 nan 0.000 0.433 73 N N 1.669 120.474 118.700 0.176 0.000 2.508 73 N HA 0.380 5.119 4.740 -0.000 0.000 0.264 73 N C -0.086 175.528 175.510 0.174 0.000 1.216 73 N CA -0.255 52.906 53.050 0.185 0.000 0.943 73 N CB 0.600 39.198 38.487 0.185 0.000 1.113 73 N HN 0.920 nan 8.380 nan 0.000 0.447 74 M N 2.585 122.222 119.600 0.061 0.000 2.284 74 M HA 0.083 4.563 4.480 -0.000 0.000 0.351 74 M C -2.194 174.041 176.300 -0.108 0.000 1.443 74 M CA -0.970 54.180 55.300 -0.251 0.000 1.031 74 M CB 0.463 32.690 32.600 -0.622 0.000 1.893 74 M HN 0.327 nan 8.290 nan 0.000 0.456 75 P HA -0.015 nan 4.420 nan 0.000 0.269 75 P C 0.616 177.840 177.300 -0.126 0.000 1.209 75 P CA -0.361 62.704 63.100 -0.059 0.000 0.776 75 P CB 0.389 32.057 31.700 -0.053 0.000 0.876 76 I N 1.735 122.259 120.570 -0.075 0.000 2.264 76 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 76 I C 1.953 177.834 176.117 -0.395 0.000 1.111 76 I CA 1.781 63.026 61.300 -0.092 0.000 1.382 76 I CB -1.315 36.782 38.000 0.162 0.000 1.060 76 I HN 0.567 nan 8.210 nan 0.000 0.418 77 E N 1.016 120.951 120.200 -0.442 0.000 2.204 77 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 77 E C 2.269 178.573 176.600 -0.494 0.000 0.989 77 E CA 1.121 57.125 56.400 -0.659 0.000 0.824 77 E CB 0.126 29.661 29.700 -0.274 0.000 0.756 77 E HN 0.460 nan 8.360 nan 0.000 0.477 78 A N 0.130 122.750 122.820 -0.332 0.000 1.930 78 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 78 A C 2.312 179.711 177.584 -0.308 0.000 1.176 78 A CA 0.907 52.778 52.037 -0.277 0.000 0.632 78 A CB -0.364 18.484 19.000 -0.252 0.000 0.819 78 A HN 0.194 nan 8.150 nan 0.000 0.445 79 V N 0.119 119.840 119.914 -0.322 0.000 2.287 79 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 79 V C 3.056 178.981 176.094 -0.282 0.000 1.053 79 V CA 2.042 64.179 62.300 -0.272 0.000 1.027 79 V CB -1.284 30.417 31.823 -0.203 0.000 0.646 79 V HN 0.590 nan 8.190 nan 0.000 0.447 80 A N -0.351 122.209 122.820 -0.433 0.000 1.933 80 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 80 A C 2.392 179.803 177.584 -0.288 0.000 1.175 80 A CA 2.437 54.217 52.037 -0.429 0.000 0.628 80 A CB -0.955 17.504 19.000 -0.903 0.000 0.814 80 A HN 0.509 nan 8.150 nan 0.000 0.444 81 T N 0.103 114.479 114.554 -0.297 0.000 2.746 81 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 81 T C 1.830 176.448 174.700 -0.136 0.000 1.039 81 T CA 1.463 63.453 62.100 -0.183 0.000 1.142 81 T CB -0.366 68.400 68.868 -0.169 0.000 0.866 81 T HN 0.313 nan 8.240 nan 0.000 0.444 82 L N 0.985 122.116 121.223 -0.153 0.000 1.989 82 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 82 L C 2.217 179.026 176.870 -0.102 0.000 1.071 82 L CA 1.643 56.409 54.840 -0.122 0.000 0.749 82 L CB -0.789 41.183 42.059 -0.145 0.000 0.890 82 L HN 0.230 nan 8.230 nan 0.000 0.431 83 L N -1.195 119.958 121.223 -0.117 0.000 2.042 83 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 83 L C 2.516 179.344 176.870 -0.069 0.000 1.076 83 L CA 1.491 56.272 54.840 -0.098 0.000 0.749 83 L CB -0.639 41.359 42.059 -0.101 0.000 0.893 83 L HN 0.276 nan 8.230 nan 0.000 0.432 84 S N -0.020 115.638 115.700 -0.071 0.000 2.359 84 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 84 S C 1.733 176.315 174.600 -0.030 0.000 1.039 84 S CA 1.662 59.836 58.200 -0.044 0.000 1.042 84 S CB -0.456 62.714 63.200 -0.049 0.000 0.915 84 S HN 0.460 nan 8.310 nan 0.000 0.439 85 N N 1.241 119.918 118.700 -0.038 0.000 2.069 85 N HA -0.033 4.707 4.740 -0.000 0.000 0.191 85 N C 1.735 177.243 175.510 -0.004 0.000 1.031 85 N CA 1.226 54.263 53.050 -0.023 0.000 0.852 85 N CB -0.437 38.032 38.487 -0.030 0.000 1.018 85 N HN 0.427 nan 8.380 nan 0.000 0.423 86 M N 0.455 120.051 119.600 -0.008 0.000 2.108 86 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 86 M C 1.999 178.361 176.300 0.102 0.000 1.066 86 M CA 1.376 56.694 55.300 0.031 0.000 1.107 86 M CB -0.270 32.323 32.600 -0.011 0.000 1.356 86 M HN 0.084 nan 8.290 nan 0.000 0.406 87 L N -0.913 120.353 121.223 0.073 0.000 2.162 87 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 87 L C 2.341 179.255 176.870 0.074 0.000 1.086 87 L CA 0.803 55.726 54.840 0.138 0.000 0.778 87 L CB -1.048 41.062 42.059 0.085 0.000 0.928 87 L HN 0.469 nan 8.230 nan 0.000 0.446 88 N N 0.787 119.500 118.700 0.022 0.000 2.166 88 N HA -0.224 4.515 4.740 -0.000 0.000 0.186 88 N C 1.768 177.269 175.510 -0.015 0.000 1.019 88 N CA 1.331 54.370 53.050 -0.018 0.000 0.856 88 N CB 0.115 38.587 38.487 -0.025 0.000 0.993 88 N HN 0.449 nan 8.380 nan 0.000 0.426 89 Q N -0.060 119.752 119.800 0.018 0.000 2.291 89 Q HA -0.069 4.271 4.340 -0.000 0.000 0.206 89 Q C 1.340 177.359 176.000 0.031 0.000 0.976 89 Q CA 1.031 56.850 55.803 0.026 0.000 0.875 89 Q CB 0.253 29.012 28.738 0.035 0.000 0.927 89 Q HN 0.381 nan 8.270 nan 0.000 0.450 90 V N -2.360 117.574 119.914 0.034 0.000 3.006 90 V HA 0.141 4.261 4.120 -0.000 0.000 0.357 90 V C 1.270 177.344 176.094 -0.033 0.000 1.377 90 V CA -0.204 62.101 62.300 0.009 0.000 1.198 90 V CB -0.064 31.744 31.823 -0.025 0.000 1.216 90 V HN 0.200 nan 8.190 nan 0.000 0.520 91 K N 0.033 120.376 120.400 -0.096 0.000 2.160 91 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 91 K C 1.544 177.999 176.600 -0.242 0.000 1.047 91 K CA 2.263 58.426 56.287 -0.206 0.000 0.930 91 K CB -0.663 31.637 32.500 -0.334 0.000 0.720 91 K HN 0.558 nan 8.250 nan 0.000 0.450 92 Y N 0.175 120.472 120.300 -0.006 0.000 2.523 92 Y HA 0.198 4.748 4.550 -0.000 0.000 0.279 92 Y C 1.035 176.920 175.900 -0.026 0.000 1.139 92 Y CA -0.137 57.956 58.100 -0.012 0.000 1.296 92 Y CB 0.508 38.962 38.460 -0.009 0.000 1.045 92 Y HN -0.001 nan 8.280 nan 0.000 0.538 93 M N 1.909 121.547 119.600 0.064 0.000 2.944 93 M HA 0.276 4.756 4.480 -0.000 0.000 0.235 93 M C -2.914 173.328 176.300 -0.098 0.000 1.188 93 M CA -1.369 53.924 55.300 -0.012 0.000 0.688 93 M CB 0.546 33.131 32.600 -0.024 0.000 1.406 93 M HN -0.150 nan 8.290 nan 0.000 0.479 94 P HA 0.171 nan 4.420 nan 0.000 0.276 94 P C -0.996 176.214 177.300 -0.150 0.000 1.244 94 P CA -0.150 62.900 63.100 -0.084 0.000 0.801 94 P CB 0.502 32.192 31.700 -0.017 0.000 1.006 95 Y N 0.805 121.106 120.300 0.002 0.000 2.605 95 Y HA 0.064 4.614 4.550 -0.000 0.000 0.336 95 Y C 1.593 177.492 175.900 -0.002 0.000 1.111 95 Y CA 0.221 58.320 58.100 -0.002 0.000 1.422 95 Y CB -0.280 38.178 38.460 -0.003 0.000 1.193 95 Y HN 0.101 nan 8.280 nan 0.000 0.526 96 M N 6.085 125.754 119.600 0.114 0.000 3.586 96 M HA 0.255 4.735 4.480 -0.000 0.000 0.225 96 M C -0.770 175.578 176.300 0.080 0.000 1.428 96 M CA -0.308 55.036 55.300 0.074 0.000 1.613 96 M CB -0.599 32.027 32.600 0.043 0.000 1.063 96 M HN 0.442 nan 8.290 nan 0.000 0.593 97 V N -1.202 118.766 119.914 0.089 0.000 3.040 97 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 97 V C -1.011 175.117 176.094 0.057 0.000 1.115 97 V CA -0.905 61.437 62.300 0.069 0.000 0.998 97 V CB 2.248 34.107 31.823 0.059 0.000 1.042 97 V HN 0.551 nan 8.190 nan 0.000 0.433 98 Q N 2.290 122.123 119.800 0.054 0.000 2.333 98 Q HA 0.750 5.090 4.340 -0.000 0.000 0.267 98 Q C -1.427 174.606 176.000 0.056 0.000 1.012 98 Q CA -0.572 55.264 55.803 0.055 0.000 0.824 98 Q CB 2.631 31.407 28.738 0.063 0.000 1.290 98 Q HN 0.741 nan 8.270 nan 0.000 0.449 99 L N 2.882 124.136 121.223 0.053 0.000 2.346 99 L HA 0.596 4.936 4.340 -0.000 0.000 0.274 99 L C -0.795 176.122 176.870 0.078 0.000 1.007 99 L CA -0.848 54.026 54.840 0.055 0.000 0.818 99 L CB 1.446 43.520 42.059 0.026 0.000 1.284 99 L HN 0.391 nan 8.230 nan 0.000 0.424 100 L N 3.080 124.358 121.223 0.091 0.000 2.322 100 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 100 L C -0.732 176.213 176.870 0.124 0.000 1.014 100 L CA -0.833 54.074 54.840 0.111 0.000 0.815 100 L CB 2.251 44.371 42.059 0.101 0.000 1.247 100 L HN 0.268 nan 8.230 nan 0.000 0.421 101 V N 1.938 121.949 119.914 0.161 0.000 2.448 101 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 101 V C 0.297 176.531 176.094 0.233 0.000 1.025 101 V CA -0.373 62.027 62.300 0.167 0.000 0.859 101 V CB 1.736 33.625 31.823 0.110 0.000 0.988 101 V HN 0.898 nan 8.190 nan 0.000 0.431 102 G N 2.293 111.216 108.800 0.206 0.000 2.591 102 G HA2 0.845 4.805 3.960 -0.000 0.000 0.306 102 G HA3 0.845 4.805 3.960 -0.000 0.000 0.306 102 G C -0.429 174.607 174.900 0.226 0.000 1.334 102 G CA -0.118 45.111 45.100 0.214 0.000 0.981 102 G HN 1.189 nan 8.290 nan 0.000 0.491 103 G N -0.258 108.687 108.800 0.241 0.000 2.342 103 G HA2 0.449 4.409 3.960 -0.000 0.000 0.297 103 G HA3 0.449 4.409 3.960 -0.000 0.000 0.297 103 G C -1.773 173.263 174.900 0.226 0.000 1.313 103 G CA -0.749 44.497 45.100 0.243 0.000 0.830 103 G HN 0.609 nan 8.290 nan 0.000 0.506 104 I N 2.085 122.782 120.570 0.211 0.000 2.362 104 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 104 I C -0.046 176.119 176.117 0.081 0.000 0.994 104 I CA -0.466 60.896 61.300 0.103 0.000 1.158 104 I CB 1.173 39.174 38.000 0.000 0.000 1.315 104 I HN 0.839 nan 8.210 nan 0.000 0.451 105 D N 3.540 124.020 120.400 0.133 0.000 2.838 105 D HA -0.005 4.635 4.640 -0.000 0.000 0.245 105 D C 1.303 177.614 176.300 0.020 0.000 1.424 105 D CA 0.555 54.602 54.000 0.077 0.000 1.214 105 D CB -0.287 40.592 40.800 0.133 0.000 0.937 105 D HN 0.418 nan 8.370 nan 0.000 0.232 106 T N -2.475 112.125 114.554 0.077 0.000 3.107 106 T HA 0.653 5.003 4.350 -0.000 0.000 0.249 106 T C 0.470 175.172 174.700 0.003 0.000 1.096 106 T CA 0.045 62.163 62.100 0.029 0.000 1.012 106 T CB -0.228 68.666 68.868 0.045 0.000 0.977 106 T HN 0.598 nan 8.240 nan 0.000 0.527 107 A N 1.190 123.995 122.820 -0.025 0.000 2.586 107 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 107 A C -3.309 174.060 177.584 -0.359 0.000 1.062 107 A CA -1.708 50.220 52.037 -0.181 0.000 0.666 107 A CB 0.644 19.517 19.000 -0.211 0.000 1.281 107 A HN 0.091 nan 8.150 nan 0.000 0.421 108 P HA 0.537 nan 4.420 nan 0.000 0.278 108 P C -1.192 175.816 177.300 -0.486 0.000 1.238 108 P CA 0.276 63.222 63.100 -0.257 0.000 0.794 108 P CB 0.470 32.102 31.700 -0.113 0.000 0.955 109 H N -0.127 118.973 119.070 0.050 0.000 2.954 109 H HA 0.388 4.944 4.556 -0.000 0.000 0.361 109 H C -1.208 174.129 175.328 0.015 0.000 1.122 109 H CA -0.615 55.435 56.048 0.003 0.000 1.217 109 H CB 1.784 31.652 29.762 0.177 0.000 1.776 109 H HN 0.073 nan 8.280 nan 0.000 0.533 110 V N 4.182 124.083 119.914 -0.021 0.000 2.531 110 V HA 0.347 4.467 4.120 -0.000 0.000 0.301 110 V C -0.789 175.198 176.094 -0.178 0.000 1.034 110 V CA -0.558 61.746 62.300 0.007 0.000 0.865 110 V CB 1.327 33.150 31.823 0.001 0.000 0.995 110 V HN 0.468 nan 8.190 nan 0.000 0.424 111 F N 2.293 122.276 119.950 0.055 0.000 2.508 111 F HA 0.626 5.153 4.527 -0.000 0.000 0.325 111 F C 0.482 176.300 175.800 0.030 0.000 1.090 111 F CA -0.415 57.603 58.000 0.030 0.000 0.945 111 F CB 2.260 41.266 39.000 0.010 0.000 1.156 111 F HN 0.396 nan 8.300 nan 0.000 0.463 112 S N 3.781 119.594 115.700 0.188 0.000 2.456 112 S HA 0.781 5.251 4.470 -0.000 0.000 0.316 112 S C -0.961 173.711 174.600 0.119 0.000 1.089 112 S CA -0.400 57.878 58.200 0.130 0.000 1.101 112 S CB 0.086 63.342 63.200 0.094 0.000 0.995 112 S HN 0.428 nan 8.310 nan 0.000 0.468 113 I N 4.548 125.174 120.570 0.092 0.000 2.474 113 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 113 I C -0.157 175.986 176.117 0.045 0.000 1.005 113 I CA -0.610 60.726 61.300 0.059 0.000 1.113 113 I CB 2.036 40.055 38.000 0.032 0.000 1.289 113 I HN 0.679 nan 8.210 nan 0.000 0.436 114 D N 4.495 124.916 120.400 0.035 0.000 2.569 114 D HA 0.547 5.187 4.640 -0.000 0.000 0.266 114 D C 0.750 177.068 176.300 0.030 0.000 1.164 114 D CA -0.717 53.301 54.000 0.031 0.000 1.071 114 D CB 1.005 41.819 40.800 0.023 0.000 1.183 114 D HN 0.457 nan 8.370 nan 0.000 0.613 115 A N -0.758 122.081 122.820 0.032 0.000 2.167 115 A HA 0.318 4.638 4.320 -0.000 0.000 0.214 115 A C 1.752 179.350 177.584 0.024 0.000 1.151 115 A CA 1.170 53.234 52.037 0.045 0.000 0.735 115 A CB -0.845 18.181 19.000 0.043 0.000 0.802 115 A HN 0.638 nan 8.150 nan 0.000 0.467 116 A N -1.860 120.958 122.820 -0.004 0.000 2.387 116 A HA 0.463 4.783 4.320 -0.000 0.000 0.234 116 A C 1.557 179.127 177.584 -0.023 0.000 1.253 116 A CA 0.937 52.952 52.037 -0.037 0.000 0.894 116 A CB -0.650 18.311 19.000 -0.065 0.000 0.963 116 A HN 1.706 nan 8.150 nan 0.000 0.508 117 G N -1.246 107.554 108.800 -0.001 0.000 2.157 117 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.248 117 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.248 117 G C 0.697 175.594 174.900 -0.004 0.000 0.979 117 G CA 0.104 45.202 45.100 -0.003 0.000 0.650 117 G HN 1.444 nan 8.290 nan 0.000 0.529 118 G N 0.064 108.865 108.800 0.001 0.000 2.299 118 G HA2 0.494 4.454 3.960 -0.000 0.000 0.256 118 G HA3 0.494 4.454 3.960 -0.000 0.000 0.256 118 G C 0.135 175.053 174.900 0.030 0.000 1.259 118 G CA 1.099 46.205 45.100 0.011 0.000 0.943 118 G HN 1.197 nan 8.290 nan 0.000 0.479 119 S N 1.310 117.037 115.700 0.045 0.000 2.561 119 S HA 0.623 5.093 4.470 -0.000 0.000 0.303 119 S C -0.606 174.076 174.600 0.137 0.000 1.110 119 S CA -0.614 57.644 58.200 0.095 0.000 1.034 119 S CB 1.364 64.605 63.200 0.068 0.000 1.010 119 S HN 0.542 nan 8.310 nan 0.000 0.482 120 V N 4.669 124.675 119.914 0.152 0.000 2.577 120 V HA 0.473 4.593 4.120 -0.000 0.000 0.303 120 V C -0.014 176.098 176.094 0.030 0.000 1.042 120 V CA -0.897 61.458 62.300 0.091 0.000 0.872 120 V CB 1.697 33.534 31.823 0.024 0.000 0.998 120 V HN 0.926 nan 8.190 nan 0.000 0.423 121 E N 3.035 123.161 120.200 -0.123 0.000 2.354 121 E HA 0.374 4.724 4.350 -0.000 0.000 0.269 121 E C -1.118 175.304 176.600 -0.297 0.000 1.036 121 E CA -0.120 55.961 56.400 -0.531 0.000 0.876 121 E CB 1.019 30.296 29.700 -0.703 0.000 1.009 121 E HN 0.760 nan 8.360 nan 0.000 0.416 122 D N 1.990 122.210 120.400 -0.301 0.000 2.596 122 D HA 0.139 4.779 4.640 -0.000 0.000 0.262 122 D C 0.941 177.105 176.300 -0.227 0.000 1.210 122 D CA -0.501 53.358 54.000 -0.235 0.000 0.873 122 D CB 1.183 41.859 40.800 -0.207 0.000 1.408 122 D HN 0.509 nan 8.370 nan 0.000 0.441 123 I N -0.974 119.439 120.570 -0.263 0.000 2.353 123 I HA 0.064 4.234 4.170 -0.000 0.000 0.248 123 I C 0.323 176.330 176.117 -0.184 0.000 1.119 123 I CA 0.753 61.933 61.300 -0.201 0.000 1.417 123 I CB -0.259 37.634 38.000 -0.178 0.000 1.078 123 I HN 0.280 nan 8.210 nan 0.000 0.421 124 Y N 0.208 120.359 120.300 -0.248 0.000 2.588 124 Y HA 0.892 5.442 4.550 -0.000 0.000 0.343 124 Y C -0.862 174.947 175.900 -0.151 0.000 1.065 124 Y CA -1.644 56.303 58.100 -0.256 0.000 1.038 124 Y CB 0.851 39.042 38.460 -0.448 0.000 1.297 124 Y HN 0.097 nan 8.280 nan 0.000 0.467 125 A N 1.086 123.964 122.820 0.097 0.000 2.612 125 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 125 A C -1.458 176.087 177.584 -0.065 0.000 1.075 125 A CA -0.311 51.769 52.037 0.072 0.000 0.680 125 A CB 1.617 20.666 19.000 0.080 0.000 1.279 125 A HN 1.163 nan 8.150 nan 0.000 0.411 126 S N -0.503 115.145 115.700 -0.087 0.000 2.546 126 S HA 0.869 5.339 4.470 -0.000 0.000 0.274 126 S C -0.315 174.352 174.600 0.112 0.000 1.121 126 S CA 0.353 58.494 58.200 -0.098 0.000 0.887 126 S CB 1.564 64.540 63.200 -0.373 0.000 1.094 126 S HN 1.915 nan 8.310 nan 0.000 0.474 127 T N 0.354 114.958 114.554 0.083 0.000 2.888 127 T HA 0.937 5.287 4.350 -0.000 0.000 0.288 127 T C 0.531 175.285 174.700 0.089 0.000 1.063 127 T CA -0.053 62.109 62.100 0.102 0.000 1.010 127 T CB 0.737 69.659 68.868 0.089 0.000 1.214 127 T HN 2.020 nan 8.240 nan 0.000 0.533 128 G N 0.531 109.383 108.800 0.086 0.000 2.796 128 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.571 128 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.571 128 G C 0.774 175.727 174.900 0.088 0.000 1.370 128 G CA 0.488 45.637 45.100 0.082 0.000 0.856 128 G HN 1.933 nan 8.290 nan 0.000 0.538 129 S N -1.063 114.692 115.700 0.093 0.000 2.419 129 S HA 0.039 4.509 4.470 -0.000 0.000 0.235 129 S C 2.361 177.058 174.600 0.161 0.000 1.019 129 S CA 2.007 60.272 58.200 0.107 0.000 0.982 129 S CB -0.276 62.992 63.200 0.113 0.000 0.789 129 S HN 2.159 nan 8.310 nan 0.000 0.490 130 G N 1.325 110.243 108.800 0.197 0.000 2.880 130 G HA2 0.087 4.047 3.960 -0.000 0.000 0.209 130 G HA3 0.087 4.047 3.960 -0.000 0.000 0.209 130 G C 1.484 176.533 174.900 0.249 0.000 1.157 130 G CA 0.513 45.824 45.100 0.351 0.000 0.779 130 G HN 0.699 nan 8.290 nan 0.000 0.539 131 S N 1.814 117.588 115.700 0.123 0.000 2.383 131 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 131 S C 0.176 174.865 174.600 0.147 0.000 1.030 131 S CA 1.306 59.581 58.200 0.125 0.000 1.002 131 S CB -1.153 62.162 63.200 0.192 0.000 0.829 131 S HN 0.293 nan 8.310 nan 0.000 0.467 132 P HA -0.030 nan 4.420 nan 0.000 0.216 132 P C 0.978 178.147 177.300 -0.218 0.000 1.150 132 P CA 0.987 63.972 63.100 -0.192 0.000 0.837 132 P CB -0.300 31.112 31.700 -0.480 0.000 0.786 133 F N -0.860 119.146 119.950 0.092 0.000 2.134 133 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 133 F C 2.395 178.214 175.800 0.031 0.000 1.097 133 F CA 0.880 58.912 58.000 0.053 0.000 1.264 133 F CB -1.914 37.105 39.000 0.031 0.000 1.001 133 F HN -0.263 nan 8.300 nan 0.000 0.479 134 V N -1.071 118.930 119.914 0.145 0.000 2.343 134 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 134 V C 2.091 178.135 176.094 -0.083 0.000 1.051 134 V CA 1.681 63.974 62.300 -0.012 0.000 1.036 134 V CB -0.914 30.846 31.823 -0.105 0.000 0.654 134 V HN 0.259 nan 8.190 nan 0.000 0.451 135 Y N 1.410 121.707 120.300 -0.005 0.000 2.256 135 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 135 Y C 2.463 178.363 175.900 -0.000 0.000 1.155 135 Y CA 1.508 59.609 58.100 0.003 0.000 1.203 135 Y CB -1.041 37.432 38.460 0.021 0.000 0.980 135 Y HN 0.270 nan 8.280 nan 0.000 0.530 136 G N -0.548 108.339 108.800 0.145 0.000 2.453 136 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 136 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 136 G C 1.838 176.775 174.900 0.062 0.000 1.201 136 G CA 1.427 46.587 45.100 0.101 0.000 0.784 136 G HN 0.252 nan 8.290 nan 0.000 0.545 137 V N 1.296 121.233 119.914 0.038 0.000 2.252 137 V HA -0.198 3.921 4.120 -0.000 0.000 0.249 137 V C 2.971 179.036 176.094 -0.047 0.000 1.056 137 V CA 1.794 64.094 62.300 -0.001 0.000 1.022 137 V CB -0.628 31.189 31.823 -0.011 0.000 0.641 137 V HN 0.349 nan 8.190 nan 0.000 0.445 138 L N -0.524 120.615 121.223 -0.141 0.000 2.012 138 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 138 L C 2.769 179.557 176.870 -0.136 0.000 1.073 138 L CA 1.591 56.244 54.840 -0.312 0.000 0.748 138 L CB -0.840 40.715 42.059 -0.841 0.000 0.891 138 L HN 0.354 nan 8.230 nan 0.000 0.431 139 E N -0.272 119.936 120.200 0.014 0.000 2.085 139 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 139 E C 2.372 179.030 176.600 0.097 0.000 0.994 139 E CA 1.675 58.154 56.400 0.130 0.000 0.801 139 E CB -0.160 29.626 29.700 0.143 0.000 0.743 139 E HN 0.347 nan 8.360 nan 0.000 0.453 140 S N -0.271 115.464 115.700 0.059 0.000 2.395 140 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 140 S C 1.615 176.239 174.600 0.041 0.000 1.027 140 S CA 1.011 59.239 58.200 0.048 0.000 0.965 140 S CB 0.194 63.415 63.200 0.036 0.000 0.812 140 S HN 0.197 nan 8.310 nan 0.000 0.482 141 Q N -1.415 118.406 119.800 0.034 0.000 2.179 141 Q HA 0.253 4.593 4.340 -0.000 0.000 0.244 141 Q C -0.680 175.335 176.000 0.026 0.000 0.808 141 Q CA -0.329 55.484 55.803 0.017 0.000 0.955 141 Q CB 0.663 29.399 28.738 -0.002 0.000 1.141 141 Q HN 0.643 nan 8.270 nan 0.000 0.485 142 Y N 1.364 121.614 120.300 -0.083 0.000 2.411 142 Y HA 0.296 4.846 4.550 -0.000 0.000 0.333 142 Y C -0.424 175.474 175.900 -0.004 0.000 1.186 142 Y CA 0.211 58.262 58.100 -0.081 0.000 1.381 142 Y CB 1.122 39.477 38.460 -0.174 0.000 1.273 142 Y HN -0.184 nan 8.280 nan 0.000 0.546 143 S N 4.312 119.524 115.700 -0.813 0.000 2.575 143 S HA 0.254 4.724 4.470 -0.000 0.000 0.278 143 S C 0.155 174.196 174.600 -0.931 0.000 1.139 143 S CA -0.721 57.107 58.200 -0.621 0.000 0.954 143 S CB 1.301 64.335 63.200 -0.278 0.000 1.054 143 S HN 0.918 nan 8.310 nan 0.000 0.483 144 E N 2.375 122.263 120.200 -0.520 0.000 2.333 144 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 144 E C 0.891 177.398 176.600 -0.155 0.000 1.007 144 E CA 0.841 57.112 56.400 -0.214 0.000 0.845 144 E CB 0.102 29.814 29.700 0.021 0.000 0.766 144 E HN 0.543 nan 8.360 nan 0.000 0.507 145 K N -0.192 120.106 120.400 -0.169 0.000 2.404 145 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 145 K C 0.392 176.922 176.600 -0.116 0.000 1.023 145 K CA -0.175 56.048 56.287 -0.108 0.000 1.094 145 K CB 0.313 32.763 32.500 -0.082 0.000 0.841 145 K HN 0.058 nan 8.250 nan 0.000 0.523 146 M N 1.771 121.267 119.600 -0.173 0.000 2.252 146 M HA -0.035 4.445 4.480 -0.000 0.000 0.333 146 M C 0.829 177.078 176.300 -0.085 0.000 1.111 146 M CA 0.351 55.567 55.300 -0.139 0.000 1.140 146 M CB 0.614 33.103 32.600 -0.184 0.000 1.538 146 M HN 0.150 nan 8.290 nan 0.000 0.448 147 T N -0.527 113.990 114.554 -0.062 0.000 2.754 147 T HA 0.212 4.562 4.350 -0.000 0.000 0.286 147 T C 1.172 175.851 174.700 -0.035 0.000 0.997 147 T CA -1.116 60.959 62.100 -0.042 0.000 0.982 147 T CB 0.734 69.581 68.868 -0.035 0.000 1.027 147 T HN 0.436 nan 8.240 nan 0.000 0.529 148 V N 1.325 121.224 119.914 -0.025 0.000 2.255 148 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 148 V C 2.547 178.627 176.094 -0.023 0.000 1.051 148 V CA 2.298 64.586 62.300 -0.020 0.000 1.018 148 V CB -0.867 30.946 31.823 -0.017 0.000 0.641 148 V HN 0.873 nan 8.190 nan 0.000 0.445 149 D N -0.375 120.010 120.400 -0.024 0.000 2.144 149 D HA -0.162 4.477 4.640 -0.000 0.000 0.199 149 D C 2.197 178.481 176.300 -0.027 0.000 0.984 149 D CA 1.277 55.262 54.000 -0.024 0.000 0.834 149 D CB -0.203 40.584 40.800 -0.022 0.000 0.955 149 D HN 0.589 nan 8.370 nan 0.000 0.465 150 E N 0.360 120.541 120.200 -0.032 0.000 2.047 150 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 150 E C 2.273 178.852 176.600 -0.036 0.000 0.987 150 E CA 0.986 57.362 56.400 -0.039 0.000 0.799 150 E CB -0.308 29.360 29.700 -0.053 0.000 0.752 150 E HN 0.271 nan 8.360 nan 0.000 0.449 151 G N 1.143 109.924 108.800 -0.031 0.000 2.513 151 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 151 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 151 G C 1.755 176.648 174.900 -0.010 0.000 1.160 151 G CA 1.139 46.233 45.100 -0.010 0.000 0.767 151 G HN 0.146 nan 8.290 nan 0.000 0.571 152 V N 1.163 121.065 119.914 -0.019 0.000 2.343 152 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 152 V C 2.584 178.663 176.094 -0.024 0.000 1.051 152 V CA 2.180 64.466 62.300 -0.024 0.000 1.036 152 V CB -0.420 31.386 31.823 -0.029 0.000 0.654 152 V HN 0.277 nan 8.190 nan 0.000 0.451 153 D N -0.195 120.191 120.400 -0.024 0.000 2.144 153 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 153 D C 1.954 178.240 176.300 -0.024 0.000 0.984 153 D CA 1.143 55.129 54.000 -0.024 0.000 0.834 153 D CB -0.241 40.545 40.800 -0.024 0.000 0.955 153 D HN 0.363 nan 8.370 nan 0.000 0.465 154 L N 0.957 122.166 121.223 -0.023 0.000 2.017 154 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 154 L C 2.415 179.265 176.870 -0.032 0.000 1.073 154 L CA 1.491 56.316 54.840 -0.024 0.000 0.745 154 L CB -0.724 41.328 42.059 -0.012 0.000 0.894 154 L HN 0.061 nan 8.230 nan 0.000 0.432 155 V N -2.171 117.725 119.914 -0.031 0.000 2.515 155 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 155 V C 2.403 178.478 176.094 -0.032 0.000 1.058 155 V CA 1.917 64.193 62.300 -0.039 0.000 1.064 155 V CB -0.901 30.901 31.823 -0.036 0.000 0.675 155 V HN 0.458 nan 8.190 nan 0.000 0.461 156 I N -0.121 120.433 120.570 -0.027 0.000 2.226 156 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 156 I C 3.103 179.207 176.117 -0.022 0.000 1.100 156 I CA 1.765 63.051 61.300 -0.024 0.000 1.374 156 I CB -0.392 37.594 38.000 -0.022 0.000 1.057 156 I HN 0.217 nan 8.210 nan 0.000 0.413 157 R N 0.549 121.036 120.500 -0.022 0.000 2.081 157 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 157 R C 2.440 178.730 176.300 -0.016 0.000 1.131 157 R CA 1.541 57.630 56.100 -0.019 0.000 0.960 157 R CB -0.432 29.857 30.300 -0.019 0.000 0.856 157 R HN 0.363 nan 8.270 nan 0.000 0.436 158 A N 1.134 123.940 122.820 -0.024 0.000 1.902 158 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 158 A C 2.117 179.702 177.584 0.000 0.000 1.181 158 A CA 1.239 53.263 52.037 -0.021 0.000 0.623 158 A CB -0.425 18.537 19.000 -0.064 0.000 0.818 158 A HN 0.194 nan 8.150 nan 0.000 0.443 159 I N -0.311 120.253 120.570 -0.009 0.000 2.439 159 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 159 I C 2.507 178.622 176.117 -0.004 0.000 1.139 159 I CA 1.109 62.410 61.300 0.002 0.000 1.438 159 I CB -0.253 37.744 38.000 -0.005 0.000 1.085 159 I HN 0.208 nan 8.210 nan 0.000 0.427 160 S N 1.165 116.857 115.700 -0.014 0.000 2.368 160 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 160 S C 2.336 176.915 174.600 -0.035 0.000 1.030 160 S CA 1.310 59.496 58.200 -0.023 0.000 0.999 160 S CB -0.374 62.813 63.200 -0.022 0.000 0.844 160 S HN 0.529 nan 8.310 nan 0.000 0.459 161 A N 1.940 124.746 122.820 -0.024 0.000 1.883 161 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 161 A C 2.409 179.941 177.584 -0.086 0.000 1.186 161 A CA 1.899 53.915 52.037 -0.034 0.000 0.624 161 A CB -1.299 17.711 19.000 0.017 0.000 0.822 161 A HN 0.529 nan 8.150 nan 0.000 0.444 162 A N -0.203 122.614 122.820 -0.005 0.000 1.883 162 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 162 A C 2.096 179.608 177.584 -0.121 0.000 1.186 162 A CA 2.055 54.093 52.037 0.002 0.000 0.624 162 A CB -0.542 18.554 19.000 0.159 0.000 0.822 162 A HN 0.566 nan 8.150 nan 0.000 0.444 163 K N -0.750 119.610 120.400 -0.067 0.000 2.103 163 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 163 K C 2.234 178.764 176.600 -0.117 0.000 1.048 163 K CA 1.436 57.681 56.287 -0.069 0.000 0.930 163 K CB -0.127 32.350 32.500 -0.039 0.000 0.716 163 K HN 0.402 nan 8.250 nan 0.000 0.444 164 Q N 0.088 119.797 119.800 -0.150 0.000 2.170 164 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 164 Q C 1.534 177.390 176.000 -0.241 0.000 0.976 164 Q CA 1.303 57.008 55.803 -0.162 0.000 0.858 164 Q CB 0.238 28.892 28.738 -0.141 0.000 0.907 164 Q HN 0.214 nan 8.270 nan 0.000 0.433 165 R N -0.156 120.079 120.500 -0.441 0.000 2.446 165 R HA 0.147 4.487 4.340 -0.000 0.000 0.254 165 R C -0.352 175.602 176.300 -0.577 0.000 0.918 165 R CA 0.025 55.736 56.100 -0.649 0.000 1.069 165 R CB 0.676 30.235 30.300 -1.235 0.000 1.194 165 R HN 0.068 nan 8.270 nan 0.000 0.534 166 D N 0.404 120.594 120.400 -0.350 0.000 2.471 166 D HA 0.067 4.707 4.640 -0.000 0.000 0.245 166 D C 0.847 177.138 176.300 -0.016 0.000 1.116 166 D CA -0.243 53.732 54.000 -0.041 0.000 0.853 166 D CB 1.472 42.361 40.800 0.149 0.000 1.123 166 D HN -0.054 nan 8.370 nan 0.000 0.540 167 S N 2.370 118.075 115.700 0.009 0.000 2.515 167 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 167 S C 1.577 176.196 174.600 0.032 0.000 0.987 167 S CA 0.439 58.645 58.200 0.010 0.000 0.936 167 S CB 0.026 63.233 63.200 0.012 0.000 0.766 167 S HN 0.422 nan 8.310 nan 0.000 0.528 168 A N 0.480 123.332 122.820 0.053 0.000 2.337 168 A HA 0.579 4.899 4.320 -0.000 0.000 0.227 168 A C 0.644 178.264 177.584 0.060 0.000 1.259 168 A CA -0.382 51.692 52.037 0.062 0.000 0.870 168 A CB -0.014 19.030 19.000 0.073 0.000 0.927 168 A HN 0.373 nan 8.150 nan 0.000 0.497 169 S N -0.994 114.735 115.700 0.047 0.000 2.513 169 S HA 0.784 5.254 4.470 -0.000 0.000 0.299 169 S C 0.038 174.650 174.600 0.021 0.000 1.087 169 S CA 0.016 58.241 58.200 0.041 0.000 1.012 169 S CB 1.877 65.105 63.200 0.047 0.000 1.044 169 S HN 1.043 nan 8.310 nan 0.000 0.485 170 G N 0.277 109.090 108.800 0.021 0.000 2.342 170 G HA2 0.650 4.610 3.960 -0.000 0.000 0.297 170 G HA3 0.650 4.610 3.960 -0.000 0.000 0.297 170 G C -0.314 174.595 174.900 0.015 0.000 1.313 170 G CA 0.375 45.482 45.100 0.012 0.000 0.830 170 G HN 1.467 nan 8.290 nan 0.000 0.506 171 G N -1.280 107.526 108.800 0.010 0.000 2.728 171 G HA2 0.333 4.293 3.960 -0.000 0.000 0.294 171 G HA3 0.333 4.293 3.960 -0.000 0.000 0.294 171 G C 0.111 175.012 174.900 0.002 0.000 1.342 171 G CA 0.480 45.587 45.100 0.010 0.000 0.866 171 G HN 2.083 nan 8.290 nan 0.000 0.534 172 M N -0.030 119.570 119.600 -0.000 0.000 2.250 172 M HA 0.562 5.042 4.480 -0.000 0.000 0.325 172 M C 0.634 176.927 176.300 -0.011 0.000 1.084 172 M CA 0.053 55.349 55.300 -0.007 0.000 1.161 172 M CB 0.109 32.704 32.600 -0.009 0.000 1.481 172 M HN 0.458 nan 8.290 nan 0.000 0.449 173 I N 3.290 123.851 120.570 -0.015 0.000 2.365 173 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 173 I C -0.636 175.465 176.117 -0.025 0.000 1.004 173 I CA -0.437 60.852 61.300 -0.018 0.000 1.311 173 I CB 0.992 38.981 38.000 -0.018 0.000 1.401 173 I HN 0.600 nan 8.210 nan 0.000 0.491 174 D N 5.402 125.783 120.400 -0.031 0.000 2.233 174 D HA 0.496 5.136 4.640 -0.000 0.000 0.240 174 D C -0.917 175.358 176.300 -0.042 0.000 1.074 174 D CA 0.039 54.015 54.000 -0.041 0.000 0.838 174 D CB 1.828 42.596 40.800 -0.054 0.000 1.124 174 D HN 0.050 nan 8.370 nan 0.000 0.475 175 V N 1.618 121.502 119.914 -0.050 0.000 2.656 175 V HA 0.866 4.986 4.120 -0.000 0.000 0.307 175 V C -0.283 175.748 176.094 -0.106 0.000 1.051 175 V CA -0.910 61.351 62.300 -0.065 0.000 0.893 175 V CB 1.740 33.529 31.823 -0.056 0.000 0.999 175 V HN 0.655 nan 8.190 nan 0.000 0.426 176 A N 3.659 126.381 122.820 -0.164 0.000 2.386 176 A HA 0.939 5.259 4.320 -0.000 0.000 0.311 176 A C -1.051 176.361 177.584 -0.287 0.000 1.068 176 A CA -0.615 51.217 52.037 -0.341 0.000 0.743 176 A CB 1.920 20.496 19.000 -0.706 0.000 1.258 176 A HN 0.725 nan 8.150 nan 0.000 0.429 177 V N 2.529 122.271 119.914 -0.286 0.000 2.555 177 V HA 0.523 4.643 4.120 -0.000 0.000 0.302 177 V C -0.466 175.525 176.094 -0.172 0.000 1.038 177 V CA -0.266 61.932 62.300 -0.169 0.000 0.887 177 V CB 1.415 33.181 31.823 -0.095 0.000 0.991 177 V HN 0.708 nan 8.190 nan 0.000 0.434 178 I N 4.287 124.815 120.570 -0.069 0.000 2.418 178 I HA 0.620 4.790 4.170 -0.000 0.000 0.287 178 I C 0.011 176.180 176.117 0.086 0.000 1.008 178 I CA -0.215 61.107 61.300 0.036 0.000 1.104 178 I CB 2.108 40.176 38.000 0.113 0.000 1.264 178 I HN 0.776 nan 8.210 nan 0.000 0.438 179 T N 1.031 115.665 114.554 0.133 0.000 2.901 179 T HA 0.450 4.800 4.350 -0.000 0.000 0.293 179 T C 0.506 175.314 174.700 0.181 0.000 1.084 179 T CA -0.872 61.294 62.100 0.110 0.000 1.008 179 T CB 2.658 71.565 68.868 0.065 0.000 1.170 179 T HN 0.515 nan 8.240 nan 0.000 0.509 180 R N 0.600 121.127 120.500 0.044 0.000 2.092 180 R HA 0.091 4.431 4.340 -0.000 0.000 0.231 180 R C 2.286 178.653 176.300 0.112 0.000 1.119 180 R CA 1.362 57.434 56.100 -0.047 0.000 0.970 180 R CB -0.271 29.945 30.300 -0.140 0.000 0.864 180 R HN 0.690 nan 8.270 nan 0.000 0.440 181 K N -0.084 120.366 120.400 0.084 0.000 2.001 181 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 181 K C 0.347 177.017 176.600 0.117 0.000 1.048 181 K CA 1.845 58.181 56.287 0.083 0.000 0.932 181 K CB 0.076 32.605 32.500 0.048 0.000 0.715 181 K HN 0.215 nan 8.250 nan 0.000 0.437 182 D N -0.516 119.957 120.400 0.122 0.000 2.398 182 D HA 0.126 4.766 4.640 -0.000 0.000 0.210 182 D C 0.897 177.272 176.300 0.124 0.000 1.094 182 D CA 0.682 54.744 54.000 0.102 0.000 0.839 182 D CB 0.874 41.709 40.800 0.060 0.000 0.963 182 D HN 0.457 nan 8.370 nan 0.000 0.506 183 G N 1.531 110.471 108.800 0.234 0.000 2.569 183 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.259 183 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.259 183 G C -0.532 174.465 174.900 0.163 0.000 1.263 183 G CA -0.295 44.896 45.100 0.151 0.000 0.928 183 G HN 0.301 nan 8.290 nan 0.000 0.572 184 Y N 0.505 120.783 120.300 -0.037 0.000 2.350 184 Y HA 0.569 5.119 4.550 -0.000 0.000 0.340 184 Y C 0.130 176.025 175.900 -0.007 0.000 1.006 184 Y CA -0.613 57.487 58.100 -0.000 0.000 1.166 184 Y CB 1.132 39.580 38.460 -0.021 0.000 1.168 184 Y HN 0.538 nan 8.280 nan 0.000 0.502 185 V N 7.567 127.384 119.914 -0.162 0.000 2.409 185 V HA 0.213 4.333 4.120 -0.000 0.000 0.290 185 V C -0.451 175.520 176.094 -0.204 0.000 1.017 185 V CA -0.948 61.305 62.300 -0.078 0.000 0.841 185 V CB 1.388 33.185 31.823 -0.043 0.000 1.003 185 V HN 0.755 nan 8.190 nan 0.000 0.426 186 Q N 4.353 124.114 119.800 -0.065 0.000 2.296 186 Q HA 0.422 4.762 4.340 -0.000 0.000 0.262 186 Q C -0.677 175.295 176.000 -0.047 0.000 0.981 186 Q CA -0.264 55.502 55.803 -0.061 0.000 0.905 186 Q CB 0.858 29.635 28.738 0.064 0.000 1.186 186 Q HN 0.666 nan 8.270 nan 0.000 0.399 187 L N 6.364 127.550 121.223 -0.063 0.000 2.426 187 L HA 0.319 4.659 4.340 -0.000 0.000 0.271 187 L C -1.932 174.921 176.870 -0.028 0.000 1.169 187 L CA -1.991 52.823 54.840 -0.043 0.000 0.836 187 L CB 0.323 42.353 42.059 -0.047 0.000 1.112 187 L HN 0.619 nan 8.230 nan 0.000 0.465 188 P HA 0.147 nan 4.420 nan 0.000 0.275 188 P C 0.532 177.822 177.300 -0.016 0.000 1.228 188 P CA -0.379 62.713 63.100 -0.014 0.000 0.786 188 P CB 0.724 32.418 31.700 -0.010 0.000 0.927 189 T N 0.283 114.828 114.554 -0.015 0.000 2.684 189 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 189 T C 1.271 175.963 174.700 -0.013 0.000 1.036 189 T CA 1.949 64.040 62.100 -0.015 0.000 1.148 189 T CB -0.847 68.014 68.868 -0.012 0.000 0.863 189 T HN 0.632 nan 8.240 nan 0.000 0.436 190 D N 1.192 121.586 120.400 -0.011 0.000 2.182 190 D HA -0.230 4.410 4.640 -0.000 0.000 0.201 190 D C 2.045 178.339 176.300 -0.011 0.000 0.986 190 D CA 1.159 55.154 54.000 -0.010 0.000 0.847 190 D CB -0.409 40.386 40.800 -0.008 0.000 0.942 190 D HN 0.491 nan 8.370 nan 0.000 0.467 191 Q N -0.008 119.784 119.800 -0.013 0.000 2.187 191 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 191 Q C 2.242 178.232 176.000 -0.017 0.000 0.957 191 Q CA 0.420 56.214 55.803 -0.015 0.000 0.857 191 Q CB 0.149 28.878 28.738 -0.016 0.000 0.929 191 Q HN 0.136 nan 8.270 nan 0.000 0.453 192 I N 1.347 121.906 120.570 -0.019 0.000 2.163 192 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 192 I C 2.080 178.187 176.117 -0.017 0.000 1.081 192 I CA 1.470 62.758 61.300 -0.020 0.000 1.353 192 I CB -1.345 36.642 38.000 -0.022 0.000 1.054 192 I HN 0.320 nan 8.210 nan 0.000 0.407 193 E N 0.636 120.828 120.200 -0.015 0.000 2.097 193 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 193 E C 2.336 178.929 176.600 -0.012 0.000 1.000 193 E CA 2.021 58.413 56.400 -0.013 0.000 0.804 193 E CB -0.136 29.557 29.700 -0.011 0.000 0.740 193 E HN 0.441 nan 8.360 nan 0.000 0.454 194 S N 0.593 116.286 115.700 -0.012 0.000 2.356 194 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 194 S C 1.932 176.524 174.600 -0.013 0.000 1.032 194 S CA 1.161 59.355 58.200 -0.012 0.000 1.005 194 S CB -0.089 63.104 63.200 -0.011 0.000 0.867 194 S HN 0.156 nan 8.310 nan 0.000 0.449 195 R N 0.276 120.767 120.500 -0.014 0.000 2.096 195 R HA 0.068 4.408 4.340 -0.000 0.000 0.235 195 R C 2.378 178.668 176.300 -0.015 0.000 1.127 195 R CA 1.675 57.765 56.100 -0.016 0.000 0.968 195 R CB -0.606 29.683 30.300 -0.018 0.000 0.861 195 R HN 0.490 nan 8.270 nan 0.000 0.440 196 I N 0.584 121.145 120.570 -0.015 0.000 2.194 196 I HA -0.341 3.829 4.170 -0.000 0.000 0.246 196 I C 2.492 178.601 176.117 -0.013 0.000 1.093 196 I CA 1.531 62.822 61.300 -0.015 0.000 1.355 196 I CB -0.237 37.754 38.000 -0.015 0.000 1.046 196 I HN 0.177 nan 8.210 nan 0.000 0.413 197 R N 1.075 121.567 120.500 -0.012 0.000 2.061 197 R HA -0.184 4.156 4.340 -0.000 0.000 0.230 197 R C 2.355 178.648 176.300 -0.011 0.000 1.140 197 R CA 1.739 57.832 56.100 -0.011 0.000 0.940 197 R CB -0.422 29.872 30.300 -0.010 0.000 0.839 197 R HN 0.407 nan 8.270 nan 0.000 0.429 198 K N 1.055 121.448 120.400 -0.012 0.000 2.209 198 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 198 K C 1.775 178.368 176.600 -0.012 0.000 1.048 198 K CA 1.415 57.695 56.287 -0.012 0.000 0.940 198 K CB -0.123 32.370 32.500 -0.012 0.000 0.729 198 K HN 0.172 nan 8.250 nan 0.000 0.451 199 L N -0.118 121.097 121.223 -0.013 0.000 2.270 199 L HA 0.165 4.505 4.340 -0.000 0.000 0.210 199 L C 1.112 177.975 176.870 -0.013 0.000 1.104 199 L CA 0.675 55.507 54.840 -0.014 0.000 0.804 199 L CB 0.063 42.113 42.059 -0.015 0.000 0.937 199 L HN 0.621 nan 8.230 nan 0.000 0.450 200 G N -0.076 108.717 108.800 -0.013 0.000 2.173 200 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.174 200 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.174 200 G C -0.162 174.730 174.900 -0.013 0.000 1.025 200 G CA -0.213 44.880 45.100 -0.012 0.000 0.706 200 G HN 0.134 nan 8.290 nan 0.000 0.499 201 L N -1.306 119.909 121.223 -0.014 0.000 2.755 201 L HA 0.910 5.250 4.340 -0.000 0.000 0.243 201 L C 1.370 178.230 176.870 -0.016 0.000 1.579 201 L CA -0.677 54.153 54.840 -0.016 0.000 1.669 201 L CB 0.411 42.459 42.059 -0.017 0.000 2.294 201 L HN 0.350 nan 8.230 nan 0.000 0.588 202 I N -2.100 118.460 120.570 -0.018 0.000 3.420 202 I HA 0.352 4.522 4.170 -0.000 0.000 0.154 202 I C 0.037 176.145 176.117 -0.015 0.000 0.455 202 I CA -0.499 60.791 61.300 -0.017 0.000 2.981 202 I CB 0.035 38.024 38.000 -0.019 0.000 1.407 202 I HN 0.182 nan 8.210 nan 0.000 0.504 203 L N 0.000 121.214 121.223 -0.015 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 203 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502