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_I 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 0.000 174.748 174.700 0.081 0.000 1.109 1 T CA 0.000 62.143 62.100 0.071 0.000 1.349 1 T CB 0.000 68.910 68.868 0.070 0.000 0.612 2 T N 2.511 117.105 114.554 0.067 0.000 2.937 2 T HA 0.781 5.131 4.350 -0.000 0.000 0.297 2 T C -0.368 174.358 174.700 0.044 0.000 0.991 2 T CA -0.754 61.386 62.100 0.067 0.000 0.990 2 T CB 1.614 70.524 68.868 0.070 0.000 0.991 2 T HN 0.912 nan 8.240 nan 0.000 0.440 3 T N -0.291 114.287 114.554 0.040 0.000 2.896 3 T HA 0.864 5.214 4.350 -0.000 0.000 0.297 3 T C -1.099 173.602 174.700 0.002 0.000 1.108 3 T CA -0.854 61.262 62.100 0.026 0.000 1.004 3 T CB 1.983 70.879 68.868 0.045 0.000 1.159 3 T HN 0.582 nan 8.240 nan 0.000 0.499 4 V N 0.256 120.164 119.914 -0.011 0.000 3.012 4 V HA 0.921 5.041 4.120 -0.000 0.000 0.307 4 V C -0.605 175.483 176.094 -0.011 0.000 1.166 4 V CA 0.024 62.298 62.300 -0.044 0.000 0.974 4 V CB 1.971 33.740 31.823 -0.091 0.000 1.040 4 V HN 1.551 nan 8.190 nan 0.000 0.428 5 G N 5.589 114.386 108.800 -0.005 0.000 2.707 5 G HA2 0.706 4.666 3.960 -0.000 0.000 0.299 5 G HA3 0.706 4.666 3.960 -0.000 0.000 0.299 5 G C -1.159 173.759 174.900 0.031 0.000 1.442 5 G CA -0.355 44.760 45.100 0.026 0.000 1.009 5 G HN 1.434 nan 8.290 nan 0.000 0.515 6 I N 0.321 120.918 120.570 0.046 0.000 2.689 6 I HA 0.859 5.029 4.170 -0.000 0.000 0.299 6 I C -0.097 176.080 176.117 0.100 0.000 1.059 6 I CA -0.891 60.461 61.300 0.086 0.000 1.055 6 I CB 2.761 40.845 38.000 0.141 0.000 1.243 6 I HN 0.483 nan 8.210 nan 0.000 0.425 7 T N 3.834 118.459 114.554 0.118 0.000 2.929 7 T HA 0.756 5.106 4.350 -0.000 0.000 0.284 7 T C -0.333 174.468 174.700 0.168 0.000 1.014 7 T CA -0.644 61.514 62.100 0.097 0.000 1.051 7 T CB 1.913 70.799 68.868 0.031 0.000 1.028 7 T HN 0.663 nan 8.240 nan 0.000 0.485 8 L N 0.871 122.146 121.223 0.087 0.000 2.170 8 L HA 0.493 4.833 4.340 -0.000 0.000 0.247 8 L C 1.748 178.628 176.870 0.016 0.000 1.078 8 L CA -1.539 53.336 54.840 0.058 0.000 0.936 8 L CB 1.558 43.634 42.059 0.027 0.000 1.528 8 L HN 0.772 nan 8.230 nan 0.000 0.455 9 K N -0.226 120.172 120.400 -0.003 0.000 2.015 9 K HA -0.146 4.174 4.320 -0.000 0.000 0.216 9 K C -0.119 176.467 176.600 -0.024 0.000 1.052 9 K CA 1.882 58.160 56.287 -0.015 0.000 0.937 9 K CB -0.104 32.385 32.500 -0.018 0.000 0.719 9 K HN 0.487 nan 8.250 nan 0.000 0.446 10 D N 0.173 120.562 120.400 -0.019 0.000 2.819 10 D HA 0.364 5.004 4.640 -0.000 0.000 0.326 10 D C -1.005 175.289 176.300 -0.011 0.000 1.408 10 D CA -0.032 53.955 54.000 -0.023 0.000 0.811 10 D CB 1.304 42.092 40.800 -0.020 0.000 1.148 10 D HN 0.328 nan 8.370 nan 0.000 0.457 11 A N 0.108 122.925 122.820 -0.005 0.000 2.594 11 A HA 0.638 4.958 4.320 -0.000 0.000 0.295 11 A C -1.132 176.464 177.584 0.019 0.000 1.071 11 A CA -0.533 51.510 52.037 0.009 0.000 0.685 11 A CB 1.952 20.955 19.000 0.005 0.000 1.285 11 A HN -0.030 nan 8.150 nan 0.000 0.405 12 V N 2.104 122.036 119.914 0.030 0.000 2.555 12 V HA 0.562 4.682 4.120 -0.000 0.000 0.302 12 V C -0.597 175.508 176.094 0.018 0.000 1.038 12 V CA -0.264 62.060 62.300 0.040 0.000 0.887 12 V CB 1.550 33.416 31.823 0.071 0.000 0.991 12 V HN 0.705 nan 8.190 nan 0.000 0.434 13 I N 5.177 125.759 120.570 0.020 0.000 2.465 13 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 13 I C -0.415 175.702 176.117 0.001 0.000 1.014 13 I CA -0.370 60.926 61.300 -0.008 0.000 1.093 13 I CB 1.925 39.921 38.000 -0.006 0.000 1.267 13 I HN 0.403 nan 8.210 nan 0.000 0.431 14 M N 4.988 124.576 119.600 -0.020 0.000 2.530 14 M HA 0.851 5.331 4.480 -0.000 0.000 0.307 14 M C -0.859 175.430 176.300 -0.018 0.000 1.161 14 M CA -0.565 54.736 55.300 0.002 0.000 0.903 14 M CB 2.677 35.302 32.600 0.042 0.000 1.711 14 M HN 0.711 nan 8.290 nan 0.000 0.451 15 A N 1.083 123.899 122.820 -0.008 0.000 2.605 15 A HA 0.899 5.219 4.320 -0.000 0.000 0.294 15 A C -0.808 176.771 177.584 -0.008 0.000 1.062 15 A CA -0.577 51.450 52.037 -0.018 0.000 0.682 15 A CB 1.814 20.798 19.000 -0.028 0.000 1.278 15 A HN 0.839 nan 8.150 nan 0.000 0.410 16 T N -1.405 113.141 114.554 -0.013 0.000 2.812 16 T HA 0.772 5.122 4.350 -0.000 0.000 0.294 16 T C -0.246 174.449 174.700 -0.008 0.000 1.159 16 T CA -0.170 61.928 62.100 -0.004 0.000 1.008 16 T CB 1.520 70.386 68.868 -0.004 0.000 1.289 16 T HN 1.077 nan 8.240 nan 0.000 0.514 17 E N 0.753 120.955 120.200 0.003 0.000 3.029 17 E HA 0.625 4.975 4.350 -0.000 0.000 0.249 17 E C 0.328 176.931 176.600 0.005 0.000 1.089 17 E CA -0.970 55.432 56.400 0.002 0.000 1.089 17 E CB 0.617 30.323 29.700 0.009 0.000 1.428 17 E HN 0.650 nan 8.360 nan 0.000 0.555 18 R N -1.164 119.343 120.500 0.012 0.000 2.549 18 R HA 0.256 4.596 4.340 -0.000 0.000 0.399 18 R C -0.074 176.250 176.300 0.040 0.000 0.964 18 R CA -0.389 55.721 56.100 0.017 0.000 1.173 18 R CB 0.630 30.934 30.300 0.006 0.000 1.535 18 R HN 0.325 nan 8.270 nan 0.000 0.551 19 R N 1.547 122.073 120.500 0.044 0.000 2.340 19 R HA 0.278 4.618 4.340 -0.000 0.000 0.300 19 R C -0.760 175.582 176.300 0.070 0.000 1.069 19 R CA -0.034 56.100 56.100 0.056 0.000 0.984 19 R CB 0.958 31.285 30.300 0.046 0.000 1.003 19 R HN -0.179 nan 8.270 nan 0.000 0.459 20 V N 4.817 124.785 119.914 0.089 0.000 2.350 20 V HA 0.268 4.388 4.120 -0.000 0.000 0.285 20 V C -0.020 176.112 176.094 0.063 0.000 1.014 20 V CA -0.699 61.660 62.300 0.098 0.000 0.831 20 V CB 1.389 33.316 31.823 0.174 0.000 1.000 20 V HN 1.004 nan 8.190 nan 0.000 0.433 21 T N 2.103 116.689 114.554 0.054 0.000 2.945 21 T HA 0.762 5.112 4.350 -0.000 0.000 0.286 21 T C -0.377 174.339 174.700 0.027 0.000 1.025 21 T CA -0.756 61.372 62.100 0.047 0.000 1.039 21 T CB 2.088 70.997 68.868 0.069 0.000 1.068 21 T HN 0.541 nan 8.240 nan 0.000 0.497 22 M N 2.221 121.835 119.600 0.024 0.000 2.006 22 M HA 0.349 4.829 4.480 -0.000 0.000 0.314 22 M C 0.088 176.442 176.300 0.091 0.000 0.926 22 M CA -0.104 55.209 55.300 0.022 0.000 0.906 22 M CB -0.070 32.493 32.600 -0.062 0.000 1.422 22 M HN 1.096 nan 8.290 nan 0.000 0.397 23 E N 1.795 122.040 120.200 0.075 0.000 3.296 23 E HA -0.388 3.962 4.350 -0.000 0.000 0.422 23 E C 0.310 176.966 176.600 0.092 0.000 1.557 23 E CA 3.075 59.522 56.400 0.079 0.000 1.302 23 E CB -0.674 29.073 29.700 0.078 0.000 1.497 23 E HN 1.017 nan 8.360 nan 0.000 0.467 24 N N -0.162 118.600 118.700 0.102 0.000 2.373 24 N HA 0.023 4.763 4.740 -0.000 0.000 0.181 24 N C 0.217 175.808 175.510 0.135 0.000 1.082 24 N CA 0.085 53.185 53.050 0.084 0.000 0.885 24 N CB 0.153 38.663 38.487 0.038 0.000 0.977 24 N HN 0.116 nan 8.380 nan 0.000 0.462 25 F N 2.491 122.436 119.950 -0.009 0.000 2.438 25 F HA 0.368 4.895 4.527 -0.000 0.000 0.360 25 F C -0.118 175.663 175.800 -0.032 0.000 1.118 25 F CA -2.199 55.789 58.000 -0.022 0.000 1.164 25 F CB 0.064 39.050 39.000 -0.024 0.000 1.131 25 F HN -0.041 nan 8.300 nan 0.000 0.527 26 I N 8.365 129.171 120.570 0.395 0.000 2.357 26 I HA -0.075 4.095 4.170 -0.000 0.000 0.300 26 I C 1.486 177.680 176.117 0.128 0.000 1.159 26 I CA 0.037 61.453 61.300 0.193 0.000 1.339 26 I CB 0.270 38.337 38.000 0.113 0.000 1.458 26 I HN 0.642 nan 8.210 nan 0.000 0.577 27 M N 4.129 123.652 119.600 -0.127 0.000 2.123 27 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 27 M C 0.590 176.486 176.300 -0.673 0.000 1.069 27 M CA 1.577 56.578 55.300 -0.499 0.000 1.133 27 M CB -0.236 31.987 32.600 -0.629 0.000 1.356 27 M HN 0.501 nan 8.290 nan 0.000 0.415 28 H N -0.118 118.949 119.070 -0.005 0.000 2.759 28 H HA 0.293 4.849 4.556 -0.000 0.000 0.354 28 H C 0.042 175.380 175.328 0.018 0.000 1.074 28 H CA -0.355 55.696 56.048 0.005 0.000 1.226 28 H CB 1.311 31.070 29.762 -0.005 0.000 1.648 28 H HN 0.094 nan 8.280 nan 0.000 0.529 29 K N 0.882 121.354 120.400 0.121 0.000 2.356 29 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 29 K C 0.284 176.924 176.600 0.065 0.000 1.037 29 K CA 0.316 56.648 56.287 0.074 0.000 1.014 29 K CB 0.806 33.336 32.500 0.051 0.000 0.815 29 K HN 0.320 nan 8.250 nan 0.000 0.507 30 N N 1.540 120.287 118.700 0.078 0.000 2.696 30 N HA 0.110 4.850 4.740 -0.000 0.000 0.308 30 N C -0.477 175.048 175.510 0.026 0.000 1.915 30 N CA -0.034 53.040 53.050 0.040 0.000 0.906 30 N CB 1.467 39.971 38.487 0.028 0.000 1.284 30 N HN 0.120 nan 8.380 nan 0.000 0.488 31 G N 0.424 109.245 108.800 0.035 0.000 2.651 31 G HA2 0.154 4.114 3.960 -0.000 0.000 0.260 31 G HA3 0.154 4.114 3.960 -0.000 0.000 0.260 31 G C -0.163 174.728 174.900 -0.014 0.000 1.216 31 G CA -0.170 44.936 45.100 0.010 0.000 0.913 31 G HN 0.156 nan 8.290 nan 0.000 0.535 32 K N -0.334 120.056 120.400 -0.017 0.000 2.292 32 K HA 0.407 4.727 4.320 -0.000 0.000 0.257 32 K C -0.015 176.522 176.600 -0.105 0.000 0.940 32 K CA -0.621 55.590 56.287 -0.127 0.000 0.811 32 K CB 1.023 33.400 32.500 -0.205 0.000 1.120 32 K HN 0.442 nan 8.250 nan 0.000 0.428 33 K N 3.088 123.374 120.400 -0.189 0.000 2.477 33 K HA 0.144 4.464 4.320 -0.000 0.000 0.208 33 K C -0.598 175.964 176.600 -0.064 0.000 1.117 33 K CA -0.331 55.955 56.287 -0.002 0.000 1.039 33 K CB 0.671 33.195 32.500 0.041 0.000 0.937 33 K HN 0.276 nan 8.250 nan 0.000 0.570 34 L N 0.836 121.818 121.223 -0.401 0.000 2.356 34 L HA 0.566 4.906 4.340 -0.000 0.000 0.277 34 L C -1.656 174.874 176.870 -0.566 0.000 0.996 34 L CA -0.499 54.192 54.840 -0.248 0.000 0.822 34 L CB 0.819 42.817 42.059 -0.101 0.000 1.256 34 L HN -0.119 nan 8.230 nan 0.000 0.413 35 F N 2.373 122.363 119.950 0.067 0.000 2.578 35 F HA 0.472 4.999 4.527 -0.000 0.000 0.311 35 F C -0.116 175.603 175.800 -0.135 0.000 1.094 35 F CA -0.574 57.414 58.000 -0.020 0.000 0.923 35 F CB 1.921 40.892 39.000 -0.047 0.000 1.230 35 F HN 0.448 nan 8.300 nan 0.000 0.450 36 Q N 3.423 123.080 119.800 -0.238 0.000 2.288 36 Q HA 0.398 4.738 4.340 -0.000 0.000 0.258 36 Q C 0.418 176.287 176.000 -0.218 0.000 0.957 36 Q CA -0.102 55.317 55.803 -0.640 0.000 0.919 36 Q CB 0.936 29.020 28.738 -1.090 0.000 1.185 36 Q HN 0.876 nan 8.270 nan 0.000 0.408 37 I N -0.494 119.986 120.570 -0.150 0.000 4.288 37 I HA 0.509 4.679 4.170 -0.000 0.000 0.331 37 I C -0.163 175.910 176.117 -0.073 0.000 1.322 37 I CA -0.214 61.039 61.300 -0.077 0.000 1.149 37 I CB 0.782 38.758 38.000 -0.039 0.000 1.112 37 I HN 0.365 nan 8.210 nan 0.000 0.403 38 D N -0.105 120.241 120.400 -0.091 0.000 2.692 38 D HA 0.230 4.870 4.640 -0.000 0.000 0.290 38 D C 0.663 176.903 176.300 -0.100 0.000 1.281 38 D CA -0.054 53.911 54.000 -0.058 0.000 0.804 38 D CB 1.917 42.718 40.800 0.001 0.000 1.331 38 D HN -0.126 nan 8.370 nan 0.000 0.432 39 T N 0.014 114.495 114.554 -0.122 0.000 2.653 39 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 39 T C 0.852 175.272 174.700 -0.466 0.000 1.035 39 T CA 1.655 63.554 62.100 -0.334 0.000 1.154 39 T CB -0.345 68.276 68.868 -0.412 0.000 0.862 39 T HN 0.395 nan 8.240 nan 0.000 0.441 40 Y N 1.261 121.615 120.300 0.090 0.000 2.736 40 Y HA 0.428 4.978 4.550 -0.000 0.000 0.293 40 Y C 0.096 176.087 175.900 0.151 0.000 1.062 40 Y CA -0.728 57.452 58.100 0.132 0.000 1.247 40 Y CB 0.169 38.693 38.460 0.107 0.000 1.200 40 Y HN -0.011 nan 8.280 nan 0.000 0.552 41 T N -0.220 114.462 114.554 0.213 0.000 2.971 41 T HA 0.687 5.037 4.350 -0.000 0.000 0.304 41 T C 0.078 174.867 174.700 0.149 0.000 1.038 41 T CA -0.858 61.350 62.100 0.181 0.000 1.007 41 T CB 1.815 70.746 68.868 0.105 0.000 1.055 41 T HN 0.395 nan 8.240 nan 0.000 0.451 42 G N 1.553 110.494 108.800 0.235 0.000 2.533 42 G HA2 0.787 4.747 3.960 -0.000 0.000 0.304 42 G HA3 0.787 4.747 3.960 -0.000 0.000 0.304 42 G C -1.459 173.557 174.900 0.194 0.000 1.263 42 G CA -0.781 44.480 45.100 0.267 0.000 0.964 42 G HN 0.719 nan 8.290 nan 0.000 0.479 43 M N 1.286 121.004 119.600 0.196 0.000 2.446 43 M HA 0.555 5.035 4.480 -0.000 0.000 0.294 43 M C -0.337 176.091 176.300 0.212 0.000 1.158 43 M CA -0.624 54.779 55.300 0.170 0.000 0.899 43 M CB 2.466 35.137 32.600 0.118 0.000 1.687 43 M HN 0.723 nan 8.290 nan 0.000 0.455 44 T N 2.378 117.029 114.554 0.162 0.000 2.918 44 T HA 0.808 5.158 4.350 -0.000 0.000 0.286 44 T C -0.437 174.349 174.700 0.143 0.000 1.026 44 T CA -0.828 61.367 62.100 0.158 0.000 1.031 44 T CB 1.345 70.276 68.868 0.105 0.000 1.046 44 T HN 0.703 nan 8.240 nan 0.000 0.479 45 I N -0.706 119.958 120.570 0.156 0.000 2.545 45 I HA 0.914 5.084 4.170 -0.000 0.000 0.292 45 I C -0.716 175.460 176.117 0.099 0.000 1.040 45 I CA -1.491 59.881 61.300 0.120 0.000 1.068 45 I CB 1.762 39.845 38.000 0.139 0.000 1.251 45 I HN 0.979 nan 8.210 nan 0.000 0.424 46 A N 3.848 126.714 122.820 0.078 0.000 2.498 46 A HA 1.023 5.343 4.320 -0.000 0.000 0.298 46 A C 0.064 177.686 177.584 0.064 0.000 1.075 46 A CA -0.082 51.998 52.037 0.072 0.000 0.714 46 A CB 1.222 20.265 19.000 0.072 0.000 1.299 46 A HN 2.045 nan 8.150 nan 0.000 0.407 47 G N -0.596 108.241 108.800 0.061 0.000 2.418 47 G HA2 0.307 4.266 3.960 -0.000 0.000 0.206 47 G HA3 0.307 4.266 3.960 -0.000 0.000 0.206 47 G C -0.625 174.306 174.900 0.052 0.000 1.202 47 G CA -0.197 44.936 45.100 0.055 0.000 1.061 47 G HN 2.011 nan 8.290 nan 0.000 0.563 48 L N 1.163 122.415 121.223 0.049 0.000 2.462 48 L HA 0.444 4.784 4.340 -0.000 0.000 0.272 48 L C 1.878 178.771 176.870 0.038 0.000 1.166 48 L CA 0.798 55.663 54.840 0.042 0.000 0.880 48 L CB 1.183 43.266 42.059 0.039 0.000 1.142 48 L HN 0.735 nan 8.230 nan 0.000 0.473 49 V N 5.397 125.330 119.914 0.033 0.000 2.295 49 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 49 V C 2.186 178.282 176.094 0.004 0.000 1.049 49 V CA 2.110 64.426 62.300 0.026 0.000 1.024 49 V CB -1.402 30.439 31.823 0.030 0.000 0.648 49 V HN 1.057 nan 8.190 nan 0.000 0.447 50 G N -0.084 108.716 108.800 0.001 0.000 2.476 50 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 50 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 50 G C 1.244 176.137 174.900 -0.011 0.000 1.164 50 G CA 1.271 46.363 45.100 -0.014 0.000 0.768 50 G HN 0.507 nan 8.290 nan 0.000 0.560 51 D N 0.969 121.390 120.400 0.035 0.000 2.097 51 D HA -0.045 4.594 4.640 -0.000 0.000 0.195 51 D C 2.866 179.178 176.300 0.020 0.000 0.989 51 D CA 1.378 55.449 54.000 0.119 0.000 0.827 51 D CB -0.659 40.266 40.800 0.208 0.000 0.966 51 D HN 0.305 nan 8.370 nan 0.000 0.456 52 A N 0.752 123.566 122.820 -0.010 0.000 1.908 52 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 52 A C 2.147 179.634 177.584 -0.162 0.000 1.181 52 A CA 1.655 53.652 52.037 -0.067 0.000 0.627 52 A CB -0.649 18.347 19.000 -0.008 0.000 0.818 52 A HN 0.241 nan 8.150 nan 0.000 0.445 53 Q N -0.703 119.009 119.800 -0.147 0.000 2.079 53 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 53 Q C 2.161 177.997 176.000 -0.275 0.000 0.974 53 Q CA 1.415 57.087 55.803 -0.218 0.000 0.840 53 Q CB -0.351 28.307 28.738 -0.134 0.000 0.898 53 Q HN 0.460 nan 8.270 nan 0.000 0.430 54 V N 1.413 121.173 119.914 -0.258 0.000 2.278 54 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 54 V C 2.191 177.923 176.094 -0.603 0.000 1.062 54 V CA 1.769 63.811 62.300 -0.431 0.000 1.038 54 V CB -0.504 31.100 31.823 -0.365 0.000 0.646 54 V HN 0.365 nan 8.190 nan 0.000 0.447 55 L N -0.857 120.095 121.223 -0.452 0.000 2.093 55 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 55 L C 2.427 179.125 176.870 -0.287 0.000 1.085 55 L CA 0.898 55.500 54.840 -0.396 0.000 0.755 55 L CB -0.574 41.252 42.059 -0.387 0.000 0.904 55 L HN 0.200 nan 8.230 nan 0.000 0.435 56 V N -0.005 119.701 119.914 -0.347 0.000 2.332 56 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 56 V C 2.623 178.543 176.094 -0.290 0.000 1.055 56 V CA 1.805 63.860 62.300 -0.409 0.000 1.038 56 V CB -0.621 30.715 31.823 -0.811 0.000 0.651 56 V HN 0.434 nan 8.190 nan 0.000 0.450 57 R N -1.299 119.041 120.500 -0.267 0.000 2.075 57 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 57 R C 2.353 178.661 176.300 0.014 0.000 1.126 57 R CA 1.738 57.755 56.100 -0.138 0.000 0.963 57 R CB -0.456 29.763 30.300 -0.135 0.000 0.858 57 R HN 0.564 nan 8.270 nan 0.000 0.435 58 Y N -0.113 120.113 120.300 -0.123 0.000 2.224 58 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 58 Y C 2.538 178.375 175.900 -0.104 0.000 1.146 58 Y CA 0.160 58.199 58.100 -0.102 0.000 1.182 58 Y CB 0.051 38.440 38.460 -0.118 0.000 0.983 58 Y HN 0.029 nan 8.280 nan 0.000 0.524 59 M N 0.194 119.814 119.600 0.033 0.000 2.160 59 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 59 M C 1.897 178.175 176.300 -0.035 0.000 1.073 59 M CA 1.474 56.756 55.300 -0.029 0.000 1.142 59 M CB -0.964 31.596 32.600 -0.067 0.000 1.358 59 M HN 0.117 nan 8.290 nan 0.000 0.422 60 K N 0.422 120.793 120.400 -0.050 0.000 2.032 60 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 60 K C 2.137 178.727 176.600 -0.017 0.000 1.048 60 K CA 1.701 57.963 56.287 -0.042 0.000 0.927 60 K CB -0.348 32.118 32.500 -0.056 0.000 0.712 60 K HN 0.300 nan 8.250 nan 0.000 0.441 61 A N 1.464 124.284 122.820 0.000 0.000 1.858 61 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 61 A C 2.145 179.735 177.584 0.010 0.000 1.190 61 A CA 1.940 53.984 52.037 0.011 0.000 0.617 61 A CB -0.526 18.493 19.000 0.031 0.000 0.827 61 A HN 0.297 nan 8.150 nan 0.000 0.443 62 E N 0.282 120.485 120.200 0.004 0.000 2.110 62 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 62 E C 1.821 178.439 176.600 0.031 0.000 0.988 62 E CA 1.236 57.639 56.400 0.005 0.000 0.804 62 E CB -0.389 29.296 29.700 -0.025 0.000 0.745 62 E HN 0.593 nan 8.360 nan 0.000 0.458 63 L N 0.117 121.344 121.223 0.006 0.000 2.156 63 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 63 L C 2.589 179.500 176.870 0.068 0.000 1.095 63 L CA 1.417 56.266 54.840 0.016 0.000 0.770 63 L CB -0.484 41.560 42.059 -0.025 0.000 0.914 63 L HN 0.276 nan 8.230 nan 0.000 0.439 64 E N 0.770 120.994 120.200 0.040 0.000 2.047 64 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 64 E C 2.251 178.882 176.600 0.052 0.000 0.987 64 E CA 0.936 57.359 56.400 0.038 0.000 0.799 64 E CB 0.021 29.729 29.700 0.013 0.000 0.752 64 E HN 0.211 nan 8.360 nan 0.000 0.449 65 L N 0.495 121.749 121.223 0.051 0.000 1.989 65 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 65 L C 2.251 179.163 176.870 0.069 0.000 1.071 65 L CA 2.039 56.906 54.840 0.045 0.000 0.749 65 L CB -1.062 41.019 42.059 0.035 0.000 0.890 65 L HN 0.325 nan 8.230 nan 0.000 0.431 66 Y N 0.353 120.642 120.300 -0.019 0.000 2.165 66 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 66 Y C 2.914 178.810 175.900 -0.006 0.000 1.155 66 Y CA 2.361 60.452 58.100 -0.015 0.000 1.164 66 Y CB -0.230 38.219 38.460 -0.018 0.000 0.978 66 Y HN 0.263 nan 8.280 nan 0.000 0.513 67 R N -0.507 120.108 120.500 0.192 0.000 2.092 67 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 67 R C 1.827 178.136 176.300 0.016 0.000 1.119 67 R CA 1.488 57.659 56.100 0.118 0.000 0.970 67 R CB -0.391 29.984 30.300 0.125 0.000 0.864 67 R HN 0.357 nan 8.270 nan 0.000 0.440 68 L N 1.426 122.652 121.223 0.005 0.000 2.027 68 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 68 L C 2.423 179.261 176.870 -0.055 0.000 1.074 68 L CA 1.772 56.602 54.840 -0.018 0.000 0.745 68 L CB -0.861 41.193 42.059 -0.009 0.000 0.898 68 L HN 0.261 nan 8.230 nan 0.000 0.433 69 Q N -1.252 118.492 119.800 -0.094 0.000 2.079 69 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 69 Q C 2.184 178.069 176.000 -0.191 0.000 0.974 69 Q CA 1.432 57.150 55.803 -0.142 0.000 0.840 69 Q CB -0.049 28.583 28.738 -0.176 0.000 0.898 69 Q HN 0.243 nan 8.270 nan 0.000 0.430 70 R N -0.251 120.081 120.500 -0.280 0.000 2.254 70 R HA 0.176 4.516 4.340 -0.000 0.000 0.195 70 R C 0.178 176.410 176.300 -0.114 0.000 0.957 70 R CA 0.245 56.183 56.100 -0.270 0.000 1.024 70 R CB 0.328 30.341 30.300 -0.478 0.000 0.952 70 R HN 0.124 nan 8.270 nan 0.000 0.484 71 R N -1.145 119.315 120.500 -0.067 0.000 3.951 71 R HA -0.132 4.208 4.340 -0.000 0.000 0.352 71 R C -0.767 175.546 176.300 0.023 0.000 1.178 71 R CA 0.933 57.025 56.100 -0.014 0.000 0.949 71 R CB -2.485 27.805 30.300 -0.017 0.000 1.452 71 R HN 0.229 nan 8.270 nan 0.000 0.540 72 V N -3.996 115.946 119.914 0.047 0.000 3.216 72 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 72 V C -0.305 175.890 176.094 0.168 0.000 1.286 72 V CA -1.376 60.983 62.300 0.098 0.000 1.048 72 V CB 2.192 34.070 31.823 0.091 0.000 1.081 72 V HN 0.149 nan 8.190 nan 0.000 0.442 73 N N 1.825 120.633 118.700 0.180 0.000 2.518 73 N HA 0.415 5.155 4.740 -0.000 0.000 0.266 73 N C -0.057 175.571 175.510 0.197 0.000 1.196 73 N CA -0.275 52.894 53.050 0.198 0.000 0.947 73 N CB 0.766 39.372 38.487 0.198 0.000 1.098 73 N HN 0.928 nan 8.380 nan 0.000 0.450 74 M N 2.899 122.566 119.600 0.113 0.000 2.327 74 M HA 0.063 4.543 4.480 -0.000 0.000 0.353 74 M C -2.162 174.089 176.300 -0.082 0.000 1.539 74 M CA -0.935 54.250 55.300 -0.191 0.000 1.039 74 M CB 0.402 32.662 32.600 -0.566 0.000 1.967 74 M HN 0.322 nan 8.290 nan 0.000 0.459 75 P HA -0.062 nan 4.420 nan 0.000 0.266 75 P C 0.651 177.891 177.300 -0.100 0.000 1.195 75 P CA -0.289 62.789 63.100 -0.038 0.000 0.768 75 P CB 0.329 32.009 31.700 -0.033 0.000 0.838 76 I N 2.056 122.598 120.570 -0.046 0.000 2.194 76 I HA -0.225 3.945 4.170 -0.000 0.000 0.246 76 I C 1.986 177.907 176.117 -0.325 0.000 1.093 76 I CA 1.777 63.042 61.300 -0.059 0.000 1.355 76 I CB -1.386 36.723 38.000 0.183 0.000 1.046 76 I HN 0.569 nan 8.210 nan 0.000 0.413 77 E N 0.855 120.835 120.200 -0.368 0.000 2.153 77 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 77 E C 2.301 178.624 176.600 -0.462 0.000 0.988 77 E CA 1.198 57.246 56.400 -0.587 0.000 0.811 77 E CB 0.098 29.656 29.700 -0.236 0.000 0.746 77 E HN 0.472 nan 8.360 nan 0.000 0.466 78 A N 0.271 122.910 122.820 -0.302 0.000 1.930 78 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 78 A C 2.338 179.744 177.584 -0.297 0.000 1.175 78 A CA 1.134 53.013 52.037 -0.263 0.000 0.627 78 A CB -0.466 18.391 19.000 -0.239 0.000 0.815 78 A HN 0.199 nan 8.150 nan 0.000 0.443 79 V N -0.030 119.700 119.914 -0.306 0.000 2.295 79 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 79 V C 3.053 178.981 176.094 -0.277 0.000 1.049 79 V CA 2.021 64.165 62.300 -0.260 0.000 1.024 79 V CB -1.294 30.416 31.823 -0.189 0.000 0.648 79 V HN 0.599 nan 8.190 nan 0.000 0.447 80 A N -0.394 122.167 122.820 -0.431 0.000 1.933 80 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 80 A C 2.385 179.792 177.584 -0.295 0.000 1.175 80 A CA 2.426 54.201 52.037 -0.436 0.000 0.628 80 A CB -0.901 17.561 19.000 -0.896 0.000 0.814 80 A HN 0.513 nan 8.150 nan 0.000 0.444 81 T N 0.019 114.394 114.554 -0.298 0.000 2.777 81 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 81 T C 1.837 176.455 174.700 -0.138 0.000 1.040 81 T CA 1.415 63.402 62.100 -0.187 0.000 1.141 81 T CB -0.339 68.426 68.868 -0.172 0.000 0.868 81 T HN 0.335 nan 8.240 nan 0.000 0.444 82 L N 1.001 122.131 121.223 -0.155 0.000 1.994 82 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 82 L C 2.184 178.994 176.870 -0.099 0.000 1.071 82 L CA 1.634 56.401 54.840 -0.121 0.000 0.745 82 L CB -0.766 41.206 42.059 -0.144 0.000 0.892 82 L HN 0.218 nan 8.230 nan 0.000 0.431 83 L N -0.895 120.260 121.223 -0.114 0.000 2.046 83 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 83 L C 2.785 179.616 176.870 -0.065 0.000 1.077 83 L CA 1.601 56.384 54.840 -0.094 0.000 0.747 83 L CB -0.641 41.358 42.059 -0.100 0.000 0.896 83 L HN 0.532 nan 8.230 nan 0.000 0.432 84 S N 0.010 115.668 115.700 -0.071 0.000 2.356 84 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 84 S C 1.880 176.461 174.600 -0.031 0.000 1.032 84 S CA 1.590 59.762 58.200 -0.047 0.000 1.005 84 S CB -0.272 62.893 63.200 -0.059 0.000 0.867 84 S HN 0.435 nan 8.310 nan 0.000 0.449 85 N N 1.318 119.995 118.700 -0.038 0.000 2.120 85 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 85 N C 1.870 177.380 175.510 0.001 0.000 1.024 85 N CA 1.742 54.779 53.050 -0.021 0.000 0.852 85 N CB -0.543 37.927 38.487 -0.029 0.000 1.003 85 N HN 0.539 nan 8.380 nan 0.000 0.424 86 M N 0.296 119.897 119.600 0.001 0.000 2.108 86 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 86 M C 2.017 178.388 176.300 0.117 0.000 1.066 86 M CA 1.363 56.690 55.300 0.046 0.000 1.107 86 M CB -0.301 32.309 32.600 0.016 0.000 1.356 86 M HN 0.057 nan 8.290 nan 0.000 0.406 87 L N -0.540 120.736 121.223 0.087 0.000 2.131 87 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 87 L C 2.446 179.362 176.870 0.076 0.000 1.087 87 L CA 0.750 55.679 54.840 0.148 0.000 0.767 87 L CB -0.784 41.331 42.059 0.092 0.000 0.917 87 L HN 0.446 nan 8.230 nan 0.000 0.441 88 N N 0.373 119.088 118.700 0.025 0.000 2.166 88 N HA -0.228 4.512 4.740 -0.000 0.000 0.186 88 N C 1.805 177.308 175.510 -0.012 0.000 1.019 88 N CA 1.317 54.358 53.050 -0.015 0.000 0.856 88 N CB 0.099 38.573 38.487 -0.022 0.000 0.993 88 N HN 0.440 nan 8.380 nan 0.000 0.426 89 Q N -0.018 119.794 119.800 0.021 0.000 2.234 89 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 89 Q C 1.356 177.376 176.000 0.032 0.000 0.980 89 Q CA 1.172 56.992 55.803 0.028 0.000 0.869 89 Q CB 0.207 28.968 28.738 0.038 0.000 0.912 89 Q HN 0.395 nan 8.270 nan 0.000 0.436 90 V N -2.276 117.657 119.914 0.032 0.000 3.006 90 V HA 0.147 4.267 4.120 -0.000 0.000 0.357 90 V C 1.185 177.256 176.094 -0.038 0.000 1.377 90 V CA -0.239 62.064 62.300 0.004 0.000 1.198 90 V CB -0.020 31.787 31.823 -0.027 0.000 1.216 90 V HN 0.206 nan 8.190 nan 0.000 0.520 91 K N -0.222 120.122 120.400 -0.094 0.000 2.152 91 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 91 K C 1.552 178.004 176.600 -0.247 0.000 1.048 91 K CA 2.162 58.327 56.287 -0.204 0.000 0.933 91 K CB -0.657 31.639 32.500 -0.340 0.000 0.721 91 K HN 0.557 nan 8.250 nan 0.000 0.447 92 Y N 0.209 120.503 120.300 -0.010 0.000 2.519 92 Y HA 0.168 4.718 4.550 -0.000 0.000 0.287 92 Y C 1.117 177.000 175.900 -0.028 0.000 1.128 92 Y CA -0.024 58.068 58.100 -0.014 0.000 1.282 92 Y CB 0.476 38.929 38.460 -0.011 0.000 1.027 92 Y HN 0.000 nan 8.280 nan 0.000 0.551 93 M N 1.865 121.498 119.600 0.056 0.000 2.944 93 M HA 0.283 4.762 4.480 -0.000 0.000 0.235 93 M C -2.894 173.341 176.300 -0.108 0.000 1.188 93 M CA -1.544 53.746 55.300 -0.018 0.000 0.688 93 M CB 0.362 32.947 32.600 -0.025 0.000 1.406 93 M HN -0.135 nan 8.290 nan 0.000 0.479 94 P HA 0.189 nan 4.420 nan 0.000 0.276 94 P C -0.961 176.236 177.300 -0.173 0.000 1.244 94 P CA -0.174 62.864 63.100 -0.104 0.000 0.801 94 P CB 0.523 32.205 31.700 -0.030 0.000 1.006 95 Y N 0.570 120.869 120.300 -0.001 0.000 2.569 95 Y HA 0.095 4.645 4.550 -0.000 0.000 0.332 95 Y C 1.564 177.461 175.900 -0.005 0.000 1.120 95 Y CA 0.204 58.300 58.100 -0.006 0.000 1.416 95 Y CB -0.084 38.371 38.460 -0.007 0.000 1.210 95 Y HN 0.085 nan 8.280 nan 0.000 0.528 96 M N 6.302 125.976 119.600 0.123 0.000 3.396 96 M HA 0.303 4.783 4.480 -0.000 0.000 0.255 96 M C -0.952 175.395 176.300 0.079 0.000 1.398 96 M CA -0.340 55.005 55.300 0.075 0.000 1.554 96 M CB -0.476 32.151 32.600 0.044 0.000 1.070 96 M HN 0.474 nan 8.290 nan 0.000 0.587 97 V N -0.562 119.403 119.914 0.084 0.000 3.114 97 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 97 V C -1.331 174.797 176.094 0.057 0.000 1.168 97 V CA -0.960 61.380 62.300 0.068 0.000 1.015 97 V CB 2.312 34.170 31.823 0.059 0.000 1.050 97 V HN 0.607 nan 8.190 nan 0.000 0.433 98 Q N 2.242 122.075 119.800 0.055 0.000 2.353 98 Q HA 0.807 5.147 4.340 -0.000 0.000 0.268 98 Q C -1.474 174.560 176.000 0.056 0.000 1.045 98 Q CA -0.651 55.185 55.803 0.056 0.000 0.811 98 Q CB 2.918 31.695 28.738 0.064 0.000 1.305 98 Q HN 0.740 nan 8.270 nan 0.000 0.447 99 L N 2.548 123.803 121.223 0.053 0.000 2.362 99 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 99 L C -0.880 176.037 176.870 0.077 0.000 1.002 99 L CA -0.867 54.006 54.840 0.055 0.000 0.818 99 L CB 1.529 43.603 42.059 0.025 0.000 1.298 99 L HN 0.405 nan 8.230 nan 0.000 0.420 100 L N 3.056 124.332 121.223 0.089 0.000 2.322 100 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 100 L C -0.729 176.214 176.870 0.121 0.000 1.014 100 L CA -0.821 54.084 54.840 0.108 0.000 0.815 100 L CB 2.257 44.375 42.059 0.099 0.000 1.247 100 L HN 0.269 nan 8.230 nan 0.000 0.421 101 V N 1.905 121.912 119.914 0.156 0.000 2.448 101 V HA 0.786 4.906 4.120 -0.000 0.000 0.295 101 V C 0.223 176.455 176.094 0.229 0.000 1.025 101 V CA -0.365 62.033 62.300 0.165 0.000 0.859 101 V CB 1.812 33.700 31.823 0.109 0.000 0.988 101 V HN 0.895 nan 8.190 nan 0.000 0.431 102 G N 2.181 111.103 108.800 0.204 0.000 2.638 102 G HA2 0.851 4.811 3.960 -0.000 0.000 0.302 102 G HA3 0.851 4.811 3.960 -0.000 0.000 0.302 102 G C -0.475 174.559 174.900 0.223 0.000 1.365 102 G CA -0.093 45.134 45.100 0.211 0.000 0.987 102 G HN 1.228 nan 8.290 nan 0.000 0.495 103 G N -0.272 108.668 108.800 0.234 0.000 2.320 103 G HA2 0.456 4.416 3.960 -0.000 0.000 0.296 103 G HA3 0.456 4.416 3.960 -0.000 0.000 0.296 103 G C -1.637 173.393 174.900 0.218 0.000 1.306 103 G CA -0.806 44.436 45.100 0.236 0.000 0.836 103 G HN 0.742 nan 8.290 nan 0.000 0.517 104 I N 1.605 122.292 120.570 0.195 0.000 2.378 104 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 104 I C -0.107 176.054 176.117 0.074 0.000 0.992 104 I CA -0.579 60.776 61.300 0.092 0.000 1.154 104 I CB 1.192 39.182 38.000 -0.016 0.000 1.315 104 I HN 0.810 nan 8.210 nan 0.000 0.448 105 D N 3.081 123.549 120.400 0.114 0.000 3.059 105 D HA 0.015 4.654 4.640 -0.000 0.000 0.231 105 D C 1.406 177.710 176.300 0.007 0.000 1.331 105 D CA 0.438 54.475 54.000 0.061 0.000 1.288 105 D CB -0.446 40.427 40.800 0.122 0.000 0.922 105 D HN 0.485 nan 8.370 nan 0.000 0.197 106 T N -2.363 112.226 114.554 0.059 0.000 3.148 106 T HA 0.548 4.898 4.350 -0.000 0.000 0.253 106 T C 0.575 175.272 174.700 -0.004 0.000 1.134 106 T CA 0.191 62.304 62.100 0.022 0.000 1.051 106 T CB -0.329 68.564 68.868 0.041 0.000 0.959 106 T HN 0.586 nan 8.240 nan 0.000 0.525 107 A N 0.971 123.776 122.820 -0.026 0.000 2.601 107 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 107 A C -3.293 174.097 177.584 -0.324 0.000 1.075 107 A CA -1.832 50.103 52.037 -0.170 0.000 0.671 107 A CB 0.725 19.603 19.000 -0.204 0.000 1.277 107 A HN 0.075 nan 8.150 nan 0.000 0.417 108 P HA 0.488 nan 4.420 nan 0.000 0.275 108 P C -1.111 175.877 177.300 -0.520 0.000 1.228 108 P CA 0.332 63.282 63.100 -0.249 0.000 0.786 108 P CB 0.403 32.031 31.700 -0.121 0.000 0.927 109 H N -0.242 118.854 119.070 0.044 0.000 2.974 109 H HA 0.397 4.953 4.556 -0.000 0.000 0.366 109 H C -1.157 174.171 175.328 -0.001 0.000 1.155 109 H CA -0.709 55.331 56.048 -0.014 0.000 1.186 109 H CB 1.721 31.538 29.762 0.092 0.000 1.799 109 H HN 0.064 nan 8.280 nan 0.000 0.541 110 V N 3.683 123.590 119.914 -0.012 0.000 2.487 110 V HA 0.337 4.457 4.120 -0.000 0.000 0.298 110 V C -0.748 175.235 176.094 -0.185 0.000 1.028 110 V CA -0.558 61.742 62.300 -0.001 0.000 0.860 110 V CB 1.171 32.991 31.823 -0.004 0.000 0.991 110 V HN 0.466 nan 8.190 nan 0.000 0.427 111 F N 1.927 121.910 119.950 0.054 0.000 2.495 111 F HA 0.566 5.093 4.527 -0.000 0.000 0.327 111 F C 0.577 176.395 175.800 0.029 0.000 1.103 111 F CA -0.354 57.663 58.000 0.029 0.000 0.949 111 F CB 2.252 41.256 39.000 0.007 0.000 1.142 111 F HN 0.368 nan 8.300 nan 0.000 0.457 112 S N 3.429 119.242 115.700 0.187 0.000 2.442 112 S HA 0.750 5.220 4.470 -0.000 0.000 0.297 112 S C -0.738 173.935 174.600 0.123 0.000 1.131 112 S CA -0.391 57.888 58.200 0.133 0.000 1.092 112 S CB 0.197 63.456 63.200 0.097 0.000 0.998 112 S HN 0.401 nan 8.310 nan 0.000 0.478 113 I N 4.204 124.829 120.570 0.092 0.000 2.465 113 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 113 I C -0.266 175.878 176.117 0.045 0.000 1.014 113 I CA -0.706 60.629 61.300 0.058 0.000 1.093 113 I CB 2.046 40.064 38.000 0.031 0.000 1.267 113 I HN 0.573 nan 8.210 nan 0.000 0.431 114 D N 4.632 125.053 120.400 0.035 0.000 2.487 114 D HA 0.521 5.161 4.640 -0.000 0.000 0.262 114 D C 0.869 177.186 176.300 0.030 0.000 1.130 114 D CA -0.723 53.296 54.000 0.032 0.000 1.038 114 D CB 1.101 41.915 40.800 0.023 0.000 1.142 114 D HN 0.468 nan 8.370 nan 0.000 0.575 115 A N -0.448 122.391 122.820 0.032 0.000 2.121 115 A HA 0.219 4.539 4.320 -0.000 0.000 0.218 115 A C 1.852 179.450 177.584 0.022 0.000 1.154 115 A CA 1.427 53.491 52.037 0.045 0.000 0.679 115 A CB -0.979 18.047 19.000 0.043 0.000 0.795 115 A HN 0.658 nan 8.150 nan 0.000 0.458 116 A N -1.977 120.839 122.820 -0.007 0.000 2.275 116 A HA 0.450 4.770 4.320 -0.000 0.000 0.212 116 A C 1.634 179.203 177.584 -0.025 0.000 1.201 116 A CA 1.025 53.038 52.037 -0.040 0.000 0.843 116 A CB -0.645 18.316 19.000 -0.065 0.000 0.873 116 A HN 1.743 nan 8.150 nan 0.000 0.492 117 G N -1.493 107.306 108.800 -0.001 0.000 2.157 117 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.239 117 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.239 117 G C 0.665 175.562 174.900 -0.005 0.000 0.982 117 G CA 0.111 45.209 45.100 -0.004 0.000 0.650 117 G HN 1.396 nan 8.290 nan 0.000 0.527 118 G N -0.153 108.648 108.800 0.001 0.000 2.378 118 G HA2 0.535 4.495 3.960 -0.000 0.000 0.255 118 G HA3 0.535 4.495 3.960 -0.000 0.000 0.255 118 G C 0.009 174.926 174.900 0.028 0.000 1.270 118 G CA 0.960 46.065 45.100 0.009 0.000 0.876 118 G HN 1.154 nan 8.290 nan 0.000 0.521 119 S N 0.771 116.497 115.700 0.043 0.000 2.594 119 S HA 0.615 5.085 4.470 -0.000 0.000 0.296 119 S C -0.768 173.914 174.600 0.137 0.000 1.124 119 S CA -0.574 57.681 58.200 0.092 0.000 1.011 119 S CB 1.431 64.662 63.200 0.053 0.000 1.016 119 S HN 0.562 nan 8.310 nan 0.000 0.485 120 V N 4.493 124.504 119.914 0.161 0.000 2.577 120 V HA 0.456 4.576 4.120 -0.000 0.000 0.303 120 V C -0.026 176.094 176.094 0.043 0.000 1.042 120 V CA -0.892 61.471 62.300 0.106 0.000 0.872 120 V CB 1.740 33.582 31.823 0.031 0.000 0.998 120 V HN 0.926 nan 8.190 nan 0.000 0.423 121 E N 3.019 123.153 120.200 -0.110 0.000 2.373 121 E HA 0.311 4.661 4.350 -0.000 0.000 0.267 121 E C -1.027 175.403 176.600 -0.283 0.000 1.032 121 E CA 0.058 56.151 56.400 -0.511 0.000 0.889 121 E CB 0.858 30.186 29.700 -0.620 0.000 0.984 121 E HN 0.740 nan 8.360 nan 0.000 0.425 122 D N 2.020 122.246 120.400 -0.290 0.000 2.626 122 D HA 0.152 4.792 4.640 -0.000 0.000 0.278 122 D C 0.927 177.089 176.300 -0.230 0.000 1.211 122 D CA -0.509 53.352 54.000 -0.231 0.000 0.903 122 D CB 1.161 41.838 40.800 -0.203 0.000 1.408 122 D HN 0.503 nan 8.370 nan 0.000 0.454 123 I N -1.214 119.186 120.570 -0.282 0.000 2.500 123 I HA 0.090 4.260 4.170 -0.000 0.000 0.252 123 I C 0.195 176.185 176.117 -0.213 0.000 1.142 123 I CA 0.663 61.829 61.300 -0.224 0.000 1.451 123 I CB -0.202 37.682 38.000 -0.193 0.000 1.093 123 I HN 0.274 nan 8.210 nan 0.000 0.430 124 Y N 0.206 120.346 120.300 -0.267 0.000 2.638 124 Y HA 0.879 5.429 4.550 -0.000 0.000 0.335 124 Y C -0.968 174.831 175.900 -0.167 0.000 1.155 124 Y CA -1.604 56.335 58.100 -0.268 0.000 1.046 124 Y CB 0.733 38.917 38.460 -0.460 0.000 1.303 124 Y HN 0.084 nan 8.280 nan 0.000 0.460 125 A N 0.963 123.838 122.820 0.091 0.000 2.612 125 A HA 0.816 5.136 4.320 -0.000 0.000 0.293 125 A C -1.464 176.054 177.584 -0.110 0.000 1.075 125 A CA -0.223 51.841 52.037 0.044 0.000 0.680 125 A CB 1.554 20.599 19.000 0.074 0.000 1.279 125 A HN 1.287 nan 8.150 nan 0.000 0.411 126 S N -0.589 115.029 115.700 -0.137 0.000 2.541 126 S HA 0.865 5.334 4.470 -0.000 0.000 0.271 126 S C -0.452 174.213 174.600 0.108 0.000 1.133 126 S CA 0.359 58.492 58.200 -0.113 0.000 0.876 126 S CB 1.591 64.575 63.200 -0.361 0.000 1.105 126 S HN 1.989 nan 8.310 nan 0.000 0.470 127 T N 0.286 114.891 114.554 0.084 0.000 2.887 127 T HA 0.945 5.295 4.350 -0.000 0.000 0.292 127 T C 0.426 175.182 174.700 0.093 0.000 1.087 127 T CA -0.070 62.094 62.100 0.106 0.000 1.009 127 T CB 0.815 69.738 68.868 0.090 0.000 1.203 127 T HN 2.048 nan 8.240 nan 0.000 0.518 128 G N 0.540 109.395 108.800 0.090 0.000 2.661 128 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.685 128 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.685 128 G C 0.707 175.664 174.900 0.096 0.000 1.298 128 G CA 0.430 45.583 45.100 0.087 0.000 0.855 128 G HN 1.880 nan 8.290 nan 0.000 0.560 129 S N -0.984 114.776 115.700 0.099 0.000 2.400 129 S HA 0.028 4.498 4.470 -0.000 0.000 0.232 129 S C 2.413 177.120 174.600 0.178 0.000 1.025 129 S CA 2.085 60.355 58.200 0.116 0.000 0.993 129 S CB -0.330 62.941 63.200 0.117 0.000 0.808 129 S HN 2.164 nan 8.310 nan 0.000 0.478 130 G N 1.428 110.348 108.800 0.201 0.000 2.813 130 G HA2 0.041 4.001 3.960 -0.000 0.000 0.209 130 G HA3 0.041 4.001 3.960 -0.000 0.000 0.209 130 G C 1.525 176.593 174.900 0.280 0.000 1.150 130 G CA 0.609 45.906 45.100 0.328 0.000 0.785 130 G HN 0.713 nan 8.290 nan 0.000 0.535 131 S N 1.892 117.685 115.700 0.155 0.000 2.383 131 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 131 S C 0.387 175.086 174.600 0.164 0.000 1.030 131 S CA 1.388 59.677 58.200 0.148 0.000 1.002 131 S CB -1.142 62.177 63.200 0.199 0.000 0.829 131 S HN 0.329 nan 8.310 nan 0.000 0.467 132 P HA -0.021 nan 4.420 nan 0.000 0.218 132 P C 0.964 178.138 177.300 -0.210 0.000 1.149 132 P CA 0.933 63.940 63.100 -0.155 0.000 0.817 132 P CB -0.338 31.124 31.700 -0.397 0.000 0.785 133 F N -0.375 119.630 119.950 0.091 0.000 2.146 133 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 133 F C 2.514 178.336 175.800 0.036 0.000 1.096 133 F CA 0.831 58.864 58.000 0.055 0.000 1.275 133 F CB -1.916 37.104 39.000 0.032 0.000 1.008 133 F HN -0.279 nan 8.300 nan 0.000 0.480 134 V N -0.920 119.101 119.914 0.178 0.000 2.287 134 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 134 V C 2.095 178.162 176.094 -0.044 0.000 1.053 134 V CA 1.833 64.142 62.300 0.016 0.000 1.027 134 V CB -0.934 30.845 31.823 -0.074 0.000 0.646 134 V HN 0.275 nan 8.190 nan 0.000 0.447 135 Y N 1.330 121.631 120.300 0.003 0.000 2.274 135 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 135 Y C 2.453 178.354 175.900 0.001 0.000 1.145 135 Y CA 1.429 59.534 58.100 0.008 0.000 1.203 135 Y CB -1.007 37.470 38.460 0.028 0.000 0.984 135 Y HN 0.270 nan 8.280 nan 0.000 0.533 136 G N -0.567 108.320 108.800 0.145 0.000 2.433 136 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 136 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 136 G C 1.815 176.754 174.900 0.064 0.000 1.186 136 G CA 1.447 46.606 45.100 0.099 0.000 0.779 136 G HN 0.263 nan 8.290 nan 0.000 0.543 137 V N 1.047 120.987 119.914 0.043 0.000 2.332 137 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 137 V C 2.928 178.995 176.094 -0.045 0.000 1.055 137 V CA 1.506 63.809 62.300 0.005 0.000 1.038 137 V CB -0.452 31.369 31.823 -0.003 0.000 0.651 137 V HN 0.330 nan 8.190 nan 0.000 0.450 138 L N -0.701 120.445 121.223 -0.130 0.000 2.027 138 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 138 L C 2.769 179.555 176.870 -0.140 0.000 1.074 138 L CA 1.312 55.965 54.840 -0.312 0.000 0.745 138 L CB -0.743 40.794 42.059 -0.870 0.000 0.898 138 L HN 0.293 nan 8.230 nan 0.000 0.433 139 E N -0.170 120.043 120.200 0.021 0.000 2.097 139 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 139 E C 2.344 179.004 176.600 0.100 0.000 1.000 139 E CA 1.813 58.295 56.400 0.137 0.000 0.804 139 E CB -0.226 29.561 29.700 0.144 0.000 0.740 139 E HN 0.340 nan 8.360 nan 0.000 0.454 140 S N -0.117 115.619 115.700 0.060 0.000 2.362 140 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 140 S C 1.657 176.282 174.600 0.041 0.000 1.032 140 S CA 1.059 59.289 58.200 0.049 0.000 0.973 140 S CB 0.150 63.372 63.200 0.037 0.000 0.849 140 S HN 0.208 nan 8.310 nan 0.000 0.465 141 Q N -1.198 118.620 119.800 0.030 0.000 2.246 141 Q HA 0.252 4.592 4.340 -0.000 0.000 0.222 141 Q C -0.618 175.393 176.000 0.018 0.000 0.851 141 Q CA -0.319 55.492 55.803 0.013 0.000 0.945 141 Q CB 0.567 29.301 28.738 -0.006 0.000 1.122 141 Q HN 0.673 nan 8.270 nan 0.000 0.508 142 Y N 1.285 121.536 120.300 -0.082 0.000 2.359 142 Y HA 0.277 4.827 4.550 -0.000 0.000 0.330 142 Y C -0.431 175.470 175.900 0.001 0.000 1.143 142 Y CA 0.114 58.167 58.100 -0.078 0.000 1.318 142 Y CB 1.083 39.433 38.460 -0.183 0.000 1.234 142 Y HN -0.188 nan 8.280 nan 0.000 0.522 143 S N 4.229 119.480 115.700 -0.748 0.000 2.571 143 S HA 0.209 4.679 4.470 -0.000 0.000 0.284 143 S C 0.365 174.407 174.600 -0.930 0.000 1.128 143 S CA -0.722 57.126 58.200 -0.587 0.000 0.970 143 S CB 1.519 64.560 63.200 -0.265 0.000 1.039 143 S HN 0.936 nan 8.310 nan 0.000 0.485 144 E N 2.493 122.396 120.200 -0.495 0.000 2.267 144 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 144 E C 1.000 177.505 176.600 -0.160 0.000 0.998 144 E CA 1.060 57.340 56.400 -0.201 0.000 0.830 144 E CB 0.134 29.855 29.700 0.034 0.000 0.751 144 E HN 0.548 nan 8.360 nan 0.000 0.491 145 K N -0.372 119.925 120.400 -0.171 0.000 2.404 145 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 145 K C 0.135 176.663 176.600 -0.120 0.000 1.023 145 K CA -0.215 56.006 56.287 -0.110 0.000 1.094 145 K CB 0.261 32.714 32.500 -0.078 0.000 0.841 145 K HN 0.137 nan 8.250 nan 0.000 0.523 146 M N 1.651 121.143 119.600 -0.181 0.000 2.252 146 M HA -0.037 4.443 4.480 -0.000 0.000 0.333 146 M C 0.914 177.158 176.300 -0.093 0.000 1.111 146 M CA 0.340 55.551 55.300 -0.147 0.000 1.140 146 M CB 0.633 33.116 32.600 -0.195 0.000 1.538 146 M HN 0.120 nan 8.290 nan 0.000 0.448 147 T N -0.647 113.866 114.554 -0.069 0.000 2.754 147 T HA 0.214 4.564 4.350 -0.000 0.000 0.286 147 T C 1.145 175.821 174.700 -0.041 0.000 0.997 147 T CA -1.098 60.974 62.100 -0.047 0.000 0.982 147 T CB 0.719 69.564 68.868 -0.038 0.000 1.027 147 T HN 0.430 nan 8.240 nan 0.000 0.529 148 V N 1.269 121.165 119.914 -0.029 0.000 2.287 148 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 148 V C 2.579 178.656 176.094 -0.027 0.000 1.053 148 V CA 2.239 64.524 62.300 -0.024 0.000 1.027 148 V CB -0.799 31.012 31.823 -0.020 0.000 0.646 148 V HN 0.882 nan 8.190 nan 0.000 0.447 149 D N -0.400 119.983 120.400 -0.028 0.000 2.144 149 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 149 D C 2.187 178.469 176.300 -0.031 0.000 0.984 149 D CA 1.267 55.250 54.000 -0.028 0.000 0.834 149 D CB -0.114 40.671 40.800 -0.025 0.000 0.955 149 D HN 0.589 nan 8.370 nan 0.000 0.465 150 E N 0.495 120.673 120.200 -0.037 0.000 2.051 150 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 150 E C 2.256 178.830 176.600 -0.042 0.000 0.991 150 E CA 1.019 57.392 56.400 -0.044 0.000 0.799 150 E CB -0.289 29.376 29.700 -0.058 0.000 0.748 150 E HN 0.248 nan 8.360 nan 0.000 0.449 151 G N 0.962 109.738 108.800 -0.040 0.000 2.469 151 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 151 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 151 G C 1.743 176.633 174.900 -0.016 0.000 1.150 151 G CA 0.964 46.053 45.100 -0.019 0.000 0.763 151 G HN 0.140 nan 8.290 nan 0.000 0.561 152 V N 1.062 120.962 119.914 -0.023 0.000 2.427 152 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 152 V C 2.547 178.624 176.094 -0.027 0.000 1.051 152 V CA 2.077 64.361 62.300 -0.027 0.000 1.048 152 V CB -0.340 31.464 31.823 -0.031 0.000 0.666 152 V HN 0.261 nan 8.190 nan 0.000 0.456 153 D N -0.171 120.213 120.400 -0.027 0.000 2.117 153 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 153 D C 1.982 178.266 176.300 -0.027 0.000 0.982 153 D CA 1.059 55.043 54.000 -0.027 0.000 0.828 153 D CB -0.259 40.525 40.800 -0.027 0.000 0.967 153 D HN 0.329 nan 8.370 nan 0.000 0.464 154 L N 1.147 122.354 121.223 -0.028 0.000 1.990 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 154 L C 2.459 179.309 176.870 -0.033 0.000 1.072 154 L CA 1.689 56.512 54.840 -0.028 0.000 0.755 154 L CB -0.838 41.209 42.059 -0.020 0.000 0.889 154 L HN 0.077 nan 8.230 nan 0.000 0.432 155 V N -2.430 117.465 119.914 -0.031 0.000 2.515 155 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 155 V C 2.400 178.474 176.094 -0.032 0.000 1.058 155 V CA 1.889 64.166 62.300 -0.038 0.000 1.064 155 V CB -0.898 30.904 31.823 -0.034 0.000 0.675 155 V HN 0.446 nan 8.190 nan 0.000 0.461 156 I N 0.173 120.726 120.570 -0.028 0.000 2.252 156 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 156 I C 3.034 179.138 176.117 -0.023 0.000 1.102 156 I CA 1.745 63.030 61.300 -0.025 0.000 1.385 156 I CB -0.391 37.594 38.000 -0.024 0.000 1.064 156 I HN 0.186 nan 8.210 nan 0.000 0.414 157 R N 0.469 120.955 120.500 -0.023 0.000 2.081 157 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 157 R C 2.412 178.702 176.300 -0.016 0.000 1.131 157 R CA 1.541 57.629 56.100 -0.020 0.000 0.960 157 R CB -0.490 29.798 30.300 -0.019 0.000 0.856 157 R HN 0.377 nan 8.270 nan 0.000 0.436 158 A N 1.066 123.873 122.820 -0.023 0.000 1.873 158 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 158 A C 2.126 179.710 177.584 -0.000 0.000 1.186 158 A CA 1.092 53.118 52.037 -0.018 0.000 0.616 158 A CB -0.385 18.580 19.000 -0.058 0.000 0.823 158 A HN 0.169 nan 8.150 nan 0.000 0.442 159 I N -0.123 120.440 120.570 -0.011 0.000 2.394 159 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 159 I C 2.471 178.582 176.117 -0.010 0.000 1.136 159 I CA 1.201 62.499 61.300 -0.003 0.000 1.425 159 I CB -0.168 37.826 38.000 -0.009 0.000 1.079 159 I HN 0.205 nan 8.210 nan 0.000 0.425 160 S N 0.799 116.488 115.700 -0.018 0.000 2.383 160 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 160 S C 2.250 176.825 174.600 -0.041 0.000 1.026 160 S CA 1.198 59.381 58.200 -0.028 0.000 0.981 160 S CB -0.228 62.957 63.200 -0.025 0.000 0.818 160 S HN 0.532 nan 8.310 nan 0.000 0.472 161 A N 1.792 124.595 122.820 -0.030 0.000 1.873 161 A HA 0.186 4.506 4.320 -0.000 0.000 0.215 161 A C 2.389 179.906 177.584 -0.112 0.000 1.186 161 A CA 1.561 53.572 52.037 -0.044 0.000 0.616 161 A CB -1.201 17.807 19.000 0.013 0.000 0.823 161 A HN 0.494 nan 8.150 nan 0.000 0.442 162 A N 0.088 122.889 122.820 -0.030 0.000 1.917 162 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 162 A C 2.088 179.570 177.584 -0.170 0.000 1.182 162 A CA 2.067 54.072 52.037 -0.052 0.000 0.633 162 A CB -0.518 18.563 19.000 0.136 0.000 0.819 162 A HN 0.560 nan 8.150 nan 0.000 0.448 163 K N -0.837 119.507 120.400 -0.094 0.000 2.147 163 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 163 K C 2.168 178.690 176.600 -0.131 0.000 1.049 163 K CA 1.213 57.449 56.287 -0.085 0.000 0.936 163 K CB -0.082 32.389 32.500 -0.047 0.000 0.722 163 K HN 0.375 nan 8.250 nan 0.000 0.446 164 Q N 0.103 119.803 119.800 -0.166 0.000 2.230 164 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 164 Q C 1.475 177.333 176.000 -0.237 0.000 0.963 164 Q CA 1.192 56.897 55.803 -0.164 0.000 0.866 164 Q CB 0.335 28.990 28.738 -0.138 0.000 0.931 164 Q HN 0.160 nan 8.270 nan 0.000 0.452 165 R N -0.094 120.145 120.500 -0.435 0.000 2.446 165 R HA 0.150 4.490 4.340 -0.000 0.000 0.254 165 R C -0.387 175.594 176.300 -0.532 0.000 0.918 165 R CA 0.046 55.778 56.100 -0.614 0.000 1.069 165 R CB 0.655 30.254 30.300 -1.169 0.000 1.194 165 R HN 0.068 nan 8.270 nan 0.000 0.534 166 D N 0.130 120.319 120.400 -0.351 0.000 2.505 166 D HA 0.073 4.713 4.640 -0.000 0.000 0.250 166 D C 0.681 176.963 176.300 -0.029 0.000 1.164 166 D CA -0.263 53.693 54.000 -0.073 0.000 0.870 166 D CB 1.468 42.328 40.800 0.100 0.000 1.160 166 D HN -0.066 nan 8.370 nan 0.000 0.549 167 S N 2.256 117.956 115.700 0.001 0.000 2.561 167 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 167 S C 1.592 176.208 174.600 0.028 0.000 0.977 167 S CA 0.351 58.554 58.200 0.005 0.000 0.926 167 S CB 0.130 63.335 63.200 0.009 0.000 0.769 167 S HN 0.421 nan 8.310 nan 0.000 0.533 168 A N 0.647 123.495 122.820 0.047 0.000 2.307 168 A HA 0.550 4.870 4.320 -0.000 0.000 0.218 168 A C 0.722 178.339 177.584 0.054 0.000 1.228 168 A CA -0.329 51.742 52.037 0.057 0.000 0.857 168 A CB -0.040 19.002 19.000 0.069 0.000 0.897 168 A HN 0.390 nan 8.150 nan 0.000 0.495 169 S N -1.046 114.678 115.700 0.040 0.000 2.536 169 S HA 0.789 5.259 4.470 -0.000 0.000 0.298 169 S C 0.058 174.666 174.600 0.013 0.000 1.083 169 S CA 0.008 58.227 58.200 0.032 0.000 0.995 169 S CB 1.878 65.099 63.200 0.034 0.000 1.058 169 S HN 1.029 nan 8.310 nan 0.000 0.488 170 G N -0.007 108.802 108.800 0.015 0.000 2.349 170 G HA2 0.623 4.583 3.960 -0.000 0.000 0.294 170 G HA3 0.623 4.583 3.960 -0.000 0.000 0.294 170 G C -0.279 174.627 174.900 0.011 0.000 1.380 170 G CA 0.376 45.480 45.100 0.008 0.000 0.811 170 G HN 1.443 nan 8.290 nan 0.000 0.519 171 G N -1.101 107.703 108.800 0.007 0.000 2.741 171 G HA2 0.289 4.249 3.960 -0.000 0.000 0.222 171 G HA3 0.289 4.249 3.960 -0.000 0.000 0.222 171 G C 0.177 175.077 174.900 -0.000 0.000 1.364 171 G CA 0.505 45.609 45.100 0.008 0.000 0.866 171 G HN 2.096 nan 8.290 nan 0.000 0.555 172 M N 0.222 119.821 119.600 -0.002 0.000 2.239 172 M HA 0.531 5.011 4.480 -0.000 0.000 0.348 172 M C 0.724 177.016 176.300 -0.014 0.000 1.239 172 M CA -0.316 54.978 55.300 -0.009 0.000 1.114 172 M CB -0.059 32.535 32.600 -0.010 0.000 1.641 172 M HN 0.440 nan 8.290 nan 0.000 0.453 173 I N 4.220 124.780 120.570 -0.017 0.000 2.496 173 I HA 0.088 4.258 4.170 -0.000 0.000 0.285 173 I C 0.220 176.321 176.117 -0.027 0.000 1.080 173 I CA 0.143 61.431 61.300 -0.021 0.000 1.404 173 I CB 0.317 38.305 38.000 -0.021 0.000 1.403 173 I HN 0.538 nan 8.210 nan 0.000 0.539 174 D N 6.092 126.472 120.400 -0.033 0.000 2.256 174 D HA 0.486 5.126 4.640 -0.000 0.000 0.240 174 D C -1.136 175.136 176.300 -0.046 0.000 1.062 174 D CA -0.167 53.807 54.000 -0.043 0.000 0.832 174 D CB 2.149 42.915 40.800 -0.055 0.000 1.135 174 D HN 0.102 nan 8.370 nan 0.000 0.484 175 V N 1.424 121.305 119.914 -0.055 0.000 2.789 175 V HA 0.774 4.894 4.120 -0.000 0.000 0.311 175 V C -0.322 175.704 176.094 -0.114 0.000 1.073 175 V CA -0.864 61.394 62.300 -0.070 0.000 0.921 175 V CB 1.769 33.556 31.823 -0.060 0.000 1.009 175 V HN 0.671 nan 8.190 nan 0.000 0.426 176 A N 3.230 125.948 122.820 -0.170 0.000 2.414 176 A HA 0.930 5.250 4.320 -0.000 0.000 0.306 176 A C -1.155 176.252 177.584 -0.295 0.000 1.054 176 A CA -0.610 51.215 52.037 -0.353 0.000 0.724 176 A CB 1.959 20.551 19.000 -0.680 0.000 1.267 176 A HN 0.723 nan 8.150 nan 0.000 0.418 177 V N 2.849 122.586 119.914 -0.296 0.000 2.555 177 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 177 V C -0.461 175.527 176.094 -0.178 0.000 1.038 177 V CA -0.269 61.928 62.300 -0.172 0.000 0.887 177 V CB 1.493 33.257 31.823 -0.099 0.000 0.991 177 V HN 0.723 nan 8.190 nan 0.000 0.434 178 I N 4.348 124.878 120.570 -0.066 0.000 2.447 178 I HA 0.665 4.835 4.170 -0.000 0.000 0.287 178 I C -0.037 176.133 176.117 0.088 0.000 1.023 178 I CA -0.211 61.115 61.300 0.044 0.000 1.083 178 I CB 2.222 40.299 38.000 0.129 0.000 1.245 178 I HN 0.789 nan 8.210 nan 0.000 0.434 179 T N 0.992 115.629 114.554 0.138 0.000 2.841 179 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 179 T C 0.433 175.238 174.700 0.175 0.000 1.166 179 T CA -0.855 61.311 62.100 0.109 0.000 1.007 179 T CB 2.564 71.469 68.868 0.062 0.000 1.253 179 T HN 0.491 nan 8.240 nan 0.000 0.511 180 R N 0.596 121.120 120.500 0.041 0.000 2.073 180 R HA 0.119 4.459 4.340 -0.000 0.000 0.229 180 R C 2.385 178.756 176.300 0.119 0.000 1.120 180 R CA 1.619 57.703 56.100 -0.027 0.000 0.967 180 R CB -0.375 29.846 30.300 -0.133 0.000 0.862 180 R HN 0.758 nan 8.270 nan 0.000 0.436 181 K N -0.179 120.268 120.400 0.079 0.000 2.032 181 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 181 K C 0.414 177.078 176.600 0.106 0.000 1.048 181 K CA 2.068 58.401 56.287 0.076 0.000 0.927 181 K CB 0.086 32.612 32.500 0.044 0.000 0.712 181 K HN 0.216 nan 8.250 nan 0.000 0.441 182 D N -0.743 119.727 120.400 0.116 0.000 2.433 182 D HA 0.129 4.769 4.640 -0.000 0.000 0.211 182 D C 0.745 177.117 176.300 0.121 0.000 1.114 182 D CA 0.672 54.732 54.000 0.099 0.000 0.837 182 D CB 0.961 41.795 40.800 0.057 0.000 0.984 182 D HN 0.454 nan 8.370 nan 0.000 0.505 183 G N 1.658 110.593 108.800 0.225 0.000 2.601 183 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 183 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 183 G C -0.473 174.524 174.900 0.160 0.000 1.294 183 G CA -0.427 44.763 45.100 0.149 0.000 0.912 183 G HN 0.314 nan 8.290 nan 0.000 0.574 184 Y N 0.424 120.705 120.300 -0.031 0.000 2.436 184 Y HA 0.492 5.042 4.550 -0.000 0.000 0.343 184 Y C 0.556 176.453 175.900 -0.005 0.000 1.008 184 Y CA 0.119 58.220 58.100 0.001 0.000 1.241 184 Y CB 0.957 39.405 38.460 -0.020 0.000 1.153 184 Y HN 1.044 nan 8.280 nan 0.000 0.521 185 V N 7.826 127.641 119.914 -0.164 0.000 2.483 185 V HA 0.367 4.487 4.120 -0.000 0.000 0.297 185 V C -0.939 174.999 176.094 -0.260 0.000 1.027 185 V CA -0.676 61.563 62.300 -0.102 0.000 0.855 185 V CB 1.529 33.333 31.823 -0.032 0.000 0.995 185 V HN 0.866 nan 8.190 nan 0.000 0.424 186 Q N 5.692 125.416 119.800 -0.127 0.000 2.286 186 Q HA 0.488 4.828 4.340 -0.000 0.000 0.257 186 Q C -0.858 175.101 176.000 -0.067 0.000 0.941 186 Q CA -0.428 55.308 55.803 -0.111 0.000 0.912 186 Q CB 1.209 29.965 28.738 0.030 0.000 1.192 186 Q HN 0.862 nan 8.270 nan 0.000 0.410 187 L N 6.082 127.258 121.223 -0.077 0.000 2.426 187 L HA 0.319 4.659 4.340 -0.000 0.000 0.271 187 L C -1.914 174.936 176.870 -0.033 0.000 1.169 187 L CA -2.060 52.749 54.840 -0.051 0.000 0.836 187 L CB 0.220 42.247 42.059 -0.053 0.000 1.112 187 L HN 0.624 nan 8.230 nan 0.000 0.465 188 P HA 0.079 nan 4.420 nan 0.000 0.271 188 P C 0.618 177.907 177.300 -0.019 0.000 1.218 188 P CA -0.214 62.876 63.100 -0.016 0.000 0.780 188 P CB 0.615 32.307 31.700 -0.012 0.000 0.901 189 T N 0.291 114.835 114.554 -0.016 0.000 2.699 189 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 189 T C 1.351 176.042 174.700 -0.015 0.000 1.036 189 T CA 1.973 64.064 62.100 -0.016 0.000 1.147 189 T CB -0.747 68.113 68.868 -0.013 0.000 0.862 189 T HN 0.663 nan 8.240 nan 0.000 0.446 190 D N 1.015 121.407 120.400 -0.012 0.000 2.144 190 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 190 D C 2.060 178.352 176.300 -0.013 0.000 0.978 190 D CA 1.192 55.185 54.000 -0.011 0.000 0.833 190 D CB -0.564 40.231 40.800 -0.009 0.000 0.961 190 D HN 0.431 nan 8.370 nan 0.000 0.470 191 Q N -0.228 119.563 119.800 -0.015 0.000 2.096 191 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 191 Q C 2.320 178.309 176.000 -0.019 0.000 0.982 191 Q CA 1.324 57.117 55.803 -0.017 0.000 0.850 191 Q CB 0.036 28.762 28.738 -0.019 0.000 0.901 191 Q HN 0.250 nan 8.270 nan 0.000 0.422 192 I N 0.894 121.452 120.570 -0.021 0.000 2.202 192 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 192 I C 2.049 178.155 176.117 -0.019 0.000 1.091 192 I CA 1.527 62.813 61.300 -0.022 0.000 1.368 192 I CB -1.407 36.579 38.000 -0.024 0.000 1.058 192 I HN 0.320 nan 8.210 nan 0.000 0.410 193 E N 0.644 120.835 120.200 -0.016 0.000 2.058 193 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 193 E C 2.323 178.915 176.600 -0.013 0.000 0.997 193 E CA 1.775 58.166 56.400 -0.014 0.000 0.801 193 E CB -0.181 29.512 29.700 -0.012 0.000 0.746 193 E HN 0.381 nan 8.360 nan 0.000 0.450 194 S N 0.715 116.407 115.700 -0.013 0.000 2.365 194 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 194 S C 1.954 176.545 174.600 -0.014 0.000 1.039 194 S CA 1.495 59.687 58.200 -0.013 0.000 1.033 194 S CB -0.112 63.080 63.200 -0.013 0.000 0.887 194 S HN 0.167 nan 8.310 nan 0.000 0.447 195 R N 0.066 120.556 120.500 -0.016 0.000 2.092 195 R HA 0.072 4.412 4.340 -0.000 0.000 0.231 195 R C 2.390 178.680 176.300 -0.017 0.000 1.119 195 R CA 1.577 57.666 56.100 -0.017 0.000 0.970 195 R CB -0.546 29.742 30.300 -0.020 0.000 0.864 195 R HN 0.480 nan 8.270 nan 0.000 0.440 196 I N 0.588 121.147 120.570 -0.017 0.000 2.151 196 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 196 I C 2.546 178.654 176.117 -0.015 0.000 1.080 196 I CA 1.576 62.866 61.300 -0.016 0.000 1.339 196 I CB -0.197 37.794 38.000 -0.016 0.000 1.039 196 I HN 0.142 nan 8.210 nan 0.000 0.409 197 R N 0.499 120.991 120.500 -0.013 0.000 2.062 197 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 197 R C 2.316 178.608 176.300 -0.012 0.000 1.136 197 R CA 1.089 57.182 56.100 -0.012 0.000 0.948 197 R CB -0.167 30.126 30.300 -0.011 0.000 0.845 197 R HN 0.171 nan 8.270 nan 0.000 0.430 198 K N 0.666 121.058 120.400 -0.013 0.000 2.211 198 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 198 K C 1.956 178.548 176.600 -0.013 0.000 1.047 198 K CA 1.140 57.419 56.287 -0.013 0.000 0.935 198 K CB -0.113 32.379 32.500 -0.013 0.000 0.728 198 K HN 0.257 nan 8.250 nan 0.000 0.452 199 L N -0.505 120.710 121.223 -0.014 0.000 2.446 199 L HA 0.092 4.432 4.340 -0.000 0.000 0.219 199 L C 0.798 177.660 176.870 -0.013 0.000 1.116 199 L CA 0.428 55.259 54.840 -0.015 0.000 0.844 199 L CB -0.032 42.017 42.059 -0.016 0.000 0.970 199 L HN 0.326 nan 8.230 nan 0.000 0.457 200 G N 0.637 109.429 108.800 -0.013 0.000 2.414 200 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.256 200 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.256 200 G C -0.322 174.570 174.900 -0.014 0.000 1.128 200 G CA -0.050 45.043 45.100 -0.012 0.000 0.944 200 G HN 0.173 nan 8.290 nan 0.000 0.500 201 L N -0.768 120.446 121.223 -0.015 0.000 2.348 201 L HA 0.904 5.244 4.340 -0.000 0.000 0.258 201 L C 0.959 177.819 176.870 -0.017 0.000 1.208 201 L CA -1.569 53.261 54.840 -0.017 0.000 1.241 201 L CB 1.339 43.387 42.059 -0.018 0.000 1.742 201 L HN 0.363 nan 8.230 nan 0.000 0.544 202 I N -2.455 118.104 120.570 -0.019 0.000 3.352 202 I HA 0.490 4.660 4.170 -0.000 0.000 0.316 202 I C -0.524 175.583 176.117 -0.018 0.000 1.214 202 I CA -1.090 60.200 61.300 -0.018 0.000 0.934 202 I CB 2.073 40.062 38.000 -0.019 0.000 1.310 202 I HN 0.576 nan 8.210 nan 0.000 0.475 203 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 54.832 54.840 -0.013 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502