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 1y6e_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPILGYWKIK GLVQPTRLLL EYLEEKYEEH LYERDEGDKW RNKKFELGLE DATA SEQUENCE FPNLPYYIDG DVKLTQSMAI IRYIADKHNM LGGCPKERAE ISMLEGAVLD DATA SEQUENCE IRYGVSRIAY SKDFETLKVD FLSKLPEMLK MFEDRLCHKT YLNGDHVTHP DATA SEQUENCE DFMLYDALDV VLYMDPMCLD AFPKLVCFKK RIEAIPQIDK YLKSSKYIAW DATA SEQUENCE PLQGWQATFG GGDHPP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.024 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.223 63.200 0.039 0.000 0.593 2 P HA 0.439 nan 4.420 nan 0.000 0.268 2 P C -1.046 176.263 177.300 0.014 0.000 1.205 2 P CA 0.012 63.080 63.100 -0.053 0.000 0.771 2 P CB 0.218 32.010 31.700 0.153 0.000 0.858 3 I N 3.009 123.503 120.570 -0.126 0.000 2.466 3 I HA 0.287 4.471 4.170 0.022 0.000 0.289 3 I C -0.858 175.301 176.117 0.070 0.000 1.026 3 I CA -0.878 60.481 61.300 0.098 0.000 1.078 3 I CB 1.831 39.903 38.000 0.119 0.000 1.249 3 I HN 0.121 nan 8.210 nan 0.000 0.429 4 L N 6.958 128.294 121.223 0.189 0.000 2.318 4 L HA 0.712 5.065 4.340 0.022 0.000 0.277 4 L C -0.048 176.755 176.870 -0.111 0.000 1.008 4 L CA -0.032 54.856 54.840 0.080 0.000 0.846 4 L CB 1.257 43.394 42.059 0.130 0.000 1.220 4 L HN 0.563 nan 8.230 nan 0.000 0.423 5 G N 3.386 111.811 108.800 -0.625 0.000 2.332 5 G HA2 0.520 4.493 3.960 0.022 0.000 0.310 5 G HA3 0.520 4.493 3.960 0.022 0.000 0.310 5 G C -1.746 172.846 174.900 -0.514 0.000 1.123 5 G CA -0.099 44.447 45.100 -0.922 0.000 0.873 5 G HN 0.560 nan 8.290 nan 0.000 0.460 6 Y N 0.425 120.487 120.300 -0.396 0.000 2.852 6 Y HA 0.451 5.015 4.550 0.023 0.000 0.350 6 Y C -1.392 174.388 175.900 -0.201 0.000 1.272 6 Y CA -1.994 55.901 58.100 -0.341 0.000 1.086 6 Y CB 0.673 39.021 38.460 -0.186 0.000 1.408 6 Y HN 0.641 nan 8.280 nan 0.000 0.447 7 W N 2.729 123.585 121.300 -0.740 0.000 2.184 7 W HA 0.412 5.086 4.660 0.023 0.000 0.338 7 W C 0.295 176.722 176.519 -0.153 0.000 1.257 7 W CA -0.381 56.738 57.345 -0.378 0.000 1.243 7 W CB 0.524 29.578 29.460 -0.677 0.000 1.122 7 W HN 0.339 nan 8.180 nan 0.000 0.585 8 K N 4.300 124.914 120.400 0.355 0.000 2.449 8 K HA 0.176 4.509 4.320 0.022 0.000 0.237 8 K C -0.638 176.019 176.600 0.095 0.000 1.265 8 K CA 0.129 56.558 56.287 0.236 0.000 1.193 8 K CB -1.084 31.590 32.500 0.289 0.000 1.515 8 K HN 0.472 nan 8.250 nan 0.000 0.259 9 I N -2.528 118.018 120.570 -0.040 0.000 3.093 9 I HA 0.291 4.474 4.170 0.022 0.000 0.308 9 I C 0.221 176.300 176.117 -0.065 0.000 1.303 9 I CA -1.253 59.907 61.300 -0.234 0.000 0.975 9 I CB 1.783 39.425 38.000 -0.596 0.000 1.286 9 I HN -0.059 nan 8.210 nan 0.000 0.459 10 K N 2.278 122.570 120.400 -0.181 0.000 1.969 10 K HA 0.154 4.488 4.320 0.022 0.000 0.220 10 K C 1.257 177.863 176.600 0.010 0.000 1.040 10 K CA 1.768 57.994 56.287 -0.102 0.000 0.981 10 K CB -0.853 31.529 32.500 -0.197 0.000 0.746 10 K HN 1.035 nan 8.250 nan 0.000 0.444 11 G N 0.865 109.626 108.800 -0.064 0.000 2.596 11 G HA2 -0.347 3.627 3.960 0.022 0.000 0.295 11 G HA3 -0.347 3.627 3.960 0.022 0.000 0.295 11 G C 0.693 175.587 174.900 -0.010 0.000 1.240 11 G CA 0.560 45.675 45.100 0.025 0.000 0.985 11 G HN 0.304 nan 8.290 nan 0.000 0.555 12 L N 0.144 121.356 121.223 -0.017 0.000 2.610 12 L HA 0.209 4.563 4.340 0.022 0.000 0.232 12 L C 2.518 179.201 176.870 -0.312 0.000 1.149 12 L CA 0.729 55.490 54.840 -0.131 0.000 0.872 12 L CB 0.078 42.089 42.059 -0.080 0.000 0.992 12 L HN 0.339 nan 8.230 nan 0.000 0.447 13 V N -1.546 118.084 119.914 -0.472 0.000 3.570 13 V HA -0.054 4.079 4.120 0.022 0.000 0.257 13 V C 2.114 178.095 176.094 -0.188 0.000 1.272 13 V CA 0.424 62.466 62.300 -0.429 0.000 1.079 13 V CB 0.843 32.249 31.823 -0.694 0.000 0.829 13 V HN 0.337 nan 8.190 nan 0.000 0.454 14 Q N 1.467 121.215 119.800 -0.086 0.000 2.103 14 Q HA -0.229 4.124 4.340 0.022 0.000 0.213 14 Q C -0.367 175.667 176.000 0.056 0.000 1.008 14 Q CA 3.156 58.979 55.803 0.034 0.000 0.879 14 Q CB -1.530 27.255 28.738 0.078 0.000 0.946 14 Q HN 0.450 nan 8.270 nan 0.000 0.413 15 P HA -0.138 nan 4.420 nan 0.000 0.215 15 P C 1.083 178.353 177.300 -0.051 0.000 1.157 15 P CA 2.208 65.366 63.100 0.097 0.000 0.874 15 P CB -0.214 31.553 31.700 0.112 0.000 0.790 16 T N -1.066 113.414 114.554 -0.123 0.000 2.833 16 T HA -0.112 4.251 4.350 0.022 0.000 0.269 16 T C 1.771 176.283 174.700 -0.313 0.000 1.054 16 T CA 1.110 63.071 62.100 -0.232 0.000 1.135 16 T CB -0.407 68.313 68.868 -0.248 0.000 0.869 16 T HN 0.164 nan 8.240 nan 0.000 0.466 17 R N 0.522 120.882 120.500 -0.234 0.000 2.066 17 R HA 0.098 4.452 4.340 0.022 0.000 0.232 17 R C 2.497 178.565 176.300 -0.385 0.000 1.131 17 R CA 0.993 56.934 56.100 -0.265 0.000 0.955 17 R CB -0.579 29.715 30.300 -0.010 0.000 0.851 17 R HN 0.360 nan 8.270 nan 0.000 0.432 18 L N 0.760 121.821 121.223 -0.271 0.000 2.083 18 L HA -0.177 4.176 4.340 0.022 0.000 0.209 18 L C 2.497 178.805 176.870 -0.936 0.000 1.083 18 L CA 0.735 55.343 54.840 -0.387 0.000 0.752 18 L CB -0.470 41.579 42.059 -0.017 0.000 0.899 18 L HN 0.189 nan 8.230 nan 0.000 0.433 19 L N -0.371 120.273 121.223 -0.964 0.000 2.141 19 L HA -0.142 4.211 4.340 0.022 0.000 0.209 19 L C 2.260 178.791 176.870 -0.564 0.000 1.094 19 L CA 1.476 55.713 54.840 -1.005 0.000 0.763 19 L CB -0.227 41.528 42.059 -0.507 0.000 0.908 19 L HN 0.100 nan 8.230 nan 0.000 0.437 20 L N -0.737 120.187 121.223 -0.499 0.000 2.056 20 L HA -0.116 4.237 4.340 0.022 0.000 0.207 20 L C 2.625 179.332 176.870 -0.271 0.000 1.078 20 L CA 0.931 55.524 54.840 -0.411 0.000 0.749 20 L CB -0.559 41.118 42.059 -0.636 0.000 0.901 20 L HN 0.301 nan 8.230 nan 0.000 0.433 21 E N -0.553 119.460 120.200 -0.312 0.000 2.106 21 E HA -0.254 4.109 4.350 0.022 0.000 0.192 21 E C 1.942 178.468 176.600 -0.124 0.000 0.984 21 E CA 1.157 57.432 56.400 -0.208 0.000 0.806 21 E CB -0.438 29.062 29.700 -0.333 0.000 0.750 21 E HN 0.443 nan 8.360 nan 0.000 0.458 22 Y N 1.712 121.823 120.300 -0.314 0.000 2.081 22 Y HA -0.186 4.376 4.550 0.021 0.000 0.280 22 Y C 2.024 177.822 175.900 -0.170 0.000 1.163 22 Y CA 1.522 59.499 58.100 -0.205 0.000 1.135 22 Y CB -0.392 37.926 38.460 -0.236 0.000 0.970 22 Y HN -0.067 nan 8.280 nan 0.000 0.498 23 L N 0.882 121.967 121.223 -0.232 0.000 2.650 23 L HA -0.035 4.319 4.340 0.022 0.000 0.235 23 L C 1.205 177.954 176.870 -0.203 0.000 1.149 23 L CA 0.980 55.622 54.840 -0.330 0.000 0.887 23 L CB -0.840 40.934 42.059 -0.474 0.000 1.021 23 L HN 0.307 nan 8.230 nan 0.000 0.441 24 E N 1.741 121.851 120.200 -0.151 0.000 2.405 24 E HA -0.290 4.073 4.350 0.022 0.000 0.240 24 E C 0.470 177.059 176.600 -0.019 0.000 1.269 24 E CA 0.358 56.714 56.400 -0.072 0.000 0.716 24 E CB -0.471 29.182 29.700 -0.078 0.000 1.228 24 E HN 0.629 nan 8.360 nan 0.000 0.393 25 E N 0.912 121.108 120.200 -0.006 0.000 2.354 25 E HA 0.098 4.462 4.350 0.022 0.000 0.269 25 E C -0.112 176.579 176.600 0.151 0.000 1.036 25 E CA -0.351 56.090 56.400 0.069 0.000 0.876 25 E CB 0.769 30.504 29.700 0.058 0.000 1.009 25 E HN 0.155 nan 8.360 nan 0.000 0.416 26 K N 3.652 124.128 120.400 0.127 0.000 2.276 26 K HA 0.141 4.475 4.320 0.022 0.000 0.283 26 K C -1.469 175.251 176.600 0.199 0.000 1.044 26 K CA -0.306 56.041 56.287 0.100 0.000 0.944 26 K CB 0.384 32.907 32.500 0.038 0.000 1.012 26 K HN 0.453 nan 8.250 nan 0.000 0.472 27 Y N -0.341 119.972 120.300 0.020 0.000 2.558 27 Y HA 0.334 4.898 4.550 0.023 0.000 0.333 27 Y C -1.576 174.334 175.900 0.017 0.000 1.125 27 Y CA -1.158 56.964 58.100 0.037 0.000 1.039 27 Y CB 1.115 39.620 38.460 0.075 0.000 1.331 27 Y HN 0.591 nan 8.280 nan 0.000 0.456 28 E N 2.598 122.805 120.200 0.011 0.000 2.175 28 E HA 0.304 4.667 4.350 0.022 0.000 0.278 28 E C -1.152 175.481 176.600 0.055 0.000 0.969 28 E CA -0.635 55.715 56.400 -0.085 0.000 0.796 28 E CB 1.166 30.842 29.700 -0.041 0.000 1.104 28 E HN 0.802 nan 8.360 nan 0.000 0.395 29 E N 2.189 122.359 120.200 -0.050 0.000 2.242 29 E HA 0.230 4.593 4.350 0.022 0.000 0.275 29 E C -0.829 175.668 176.600 -0.172 0.000 1.002 29 E CA -0.538 55.890 56.400 0.048 0.000 0.841 29 E CB 1.061 30.816 29.700 0.092 0.000 1.109 29 E HN 0.450 nan 8.360 nan 0.000 0.394 30 H N 2.846 121.879 119.070 -0.061 0.000 2.866 30 H HA 0.225 4.795 4.556 0.022 0.000 0.287 30 H C -1.035 174.124 175.328 -0.283 0.000 1.106 30 H CA -0.567 55.384 56.048 -0.162 0.000 1.396 30 H CB 0.391 30.094 29.762 -0.098 0.000 1.469 30 H HN 0.163 nan 8.280 nan 0.000 0.500 31 L N 2.837 123.938 121.223 -0.203 0.000 2.334 31 L HA 0.291 4.645 4.340 0.022 0.000 0.275 31 L C -0.397 176.278 176.870 -0.325 0.000 1.036 31 L CA -0.620 54.119 54.840 -0.168 0.000 0.807 31 L CB 0.590 42.644 42.059 -0.009 0.000 1.231 31 L HN 0.391 nan 8.230 nan 0.000 0.438 32 Y N 1.289 121.588 120.300 -0.002 0.000 2.334 32 Y HA 0.365 4.928 4.550 0.021 0.000 0.336 32 Y C 0.493 176.596 175.900 0.339 0.000 0.960 32 Y CA -0.820 57.314 58.100 0.057 0.000 1.164 32 Y CB 0.963 39.245 38.460 -0.296 0.000 1.155 32 Y HN 0.499 nan 8.280 nan 0.000 0.478 33 E N 2.240 122.632 120.200 0.321 0.000 2.425 33 E HA -0.024 4.340 4.350 0.022 0.000 0.258 33 E C 1.242 177.831 176.600 -0.019 0.000 1.151 33 E CA -0.155 56.352 56.400 0.179 0.000 0.958 33 E CB 0.653 30.380 29.700 0.044 0.000 0.968 33 E HN 0.705 nan 8.360 nan 0.000 0.451 34 R N 1.213 121.236 120.500 -0.794 0.000 2.117 34 R HA -0.220 4.133 4.340 0.022 0.000 0.243 34 R C 0.826 176.776 176.300 -0.584 0.000 1.143 34 R CA 2.444 57.569 56.100 -1.625 0.000 0.968 34 R CB -0.037 29.031 30.300 -2.052 0.000 0.863 34 R HN 0.532 nan 8.270 nan 0.000 0.444 35 D N -1.387 118.833 120.400 -0.299 0.000 2.349 35 D HA -0.030 4.624 4.640 0.022 0.000 0.214 35 D C 0.295 176.611 176.300 0.028 0.000 1.063 35 D CA 0.118 54.049 54.000 -0.115 0.000 0.847 35 D CB 0.313 41.050 40.800 -0.106 0.000 0.933 35 D HN 0.372 nan 8.370 nan 0.000 0.513 36 E N 0.461 120.733 120.200 0.121 0.000 2.403 36 E HA 0.143 4.506 4.350 0.022 0.000 0.188 36 E C 1.838 178.621 176.600 0.305 0.000 1.056 36 E CA -0.135 56.398 56.400 0.221 0.000 0.892 36 E CB 0.390 30.257 29.700 0.278 0.000 1.049 36 E HN 0.447 nan 8.360 nan 0.000 0.465 37 G N 2.346 111.350 108.800 0.339 0.000 2.499 37 G HA2 -0.313 3.660 3.960 0.022 0.000 0.221 37 G HA3 -0.313 3.660 3.960 0.022 0.000 0.221 37 G C 1.091 176.147 174.900 0.258 0.000 1.109 37 G CA 1.343 46.698 45.100 0.425 0.000 0.749 37 G HN 0.346 nan 8.290 nan 0.000 0.568 38 D N 0.794 121.297 120.400 0.172 0.000 2.149 38 D HA -0.044 4.610 4.640 0.022 0.000 0.201 38 D C 2.145 178.500 176.300 0.091 0.000 0.972 38 D CA 0.795 54.859 54.000 0.107 0.000 0.835 38 D CB -0.349 40.501 40.800 0.082 0.000 0.966 38 D HN 0.273 nan 8.370 nan 0.000 0.476 39 K N -0.172 120.318 120.400 0.149 0.000 2.113 39 K HA -0.164 4.170 4.320 0.022 0.000 0.208 39 K C 1.922 178.609 176.600 0.145 0.000 1.047 39 K CA 1.291 57.696 56.287 0.197 0.000 0.928 39 K CB -0.300 32.415 32.500 0.357 0.000 0.716 39 K HN 0.432 nan 8.250 nan 0.000 0.446 40 W N 1.843 122.982 121.300 -0.269 0.000 2.408 40 W HA -0.121 4.552 4.660 0.020 0.000 0.311 40 W C 1.430 177.812 176.519 -0.229 0.000 1.190 40 W CA 0.775 57.794 57.345 -0.542 0.000 1.321 40 W CB -0.034 28.901 29.460 -0.874 0.000 1.143 40 W HN -0.059 nan 8.180 nan 0.000 0.501 41 R N 0.601 120.906 120.500 -0.325 0.000 2.341 41 R HA -0.131 4.223 4.340 0.022 0.000 0.213 41 R C 1.546 177.720 176.300 -0.210 0.000 1.082 41 R CA 0.994 56.896 56.100 -0.331 0.000 1.017 41 R CB -0.229 30.027 30.300 -0.074 0.000 0.860 41 R HN 0.317 nan 8.270 nan 0.000 0.473 42 N N 0.480 119.081 118.700 -0.164 0.000 2.333 42 N HA -0.033 4.721 4.740 0.022 0.000 0.183 42 N C 1.255 176.692 175.510 -0.121 0.000 1.030 42 N CA 0.914 53.914 53.050 -0.083 0.000 0.867 42 N CB 0.113 38.590 38.487 -0.017 0.000 1.027 42 N HN 0.153 nan 8.380 nan 0.000 0.435 43 K N 1.389 121.692 120.400 -0.163 0.000 2.305 43 K HA 0.032 4.366 4.320 0.022 0.000 0.199 43 K C 1.755 178.104 176.600 -0.417 0.000 1.047 43 K CA 0.197 56.381 56.287 -0.172 0.000 0.976 43 K CB 0.205 32.695 32.500 -0.017 0.000 0.765 43 K HN 0.100 nan 8.250 nan 0.000 0.474 44 K N 0.913 120.797 120.400 -0.861 0.000 2.127 44 K HA -0.205 4.129 4.320 0.022 0.000 0.212 44 K C 0.869 176.881 176.600 -0.979 0.000 1.050 44 K CA 1.762 57.163 56.287 -1.476 0.000 0.929 44 K CB -0.128 31.264 32.500 -1.847 0.000 0.715 44 K HN 0.083 nan 8.250 nan 0.000 0.457 45 F N 0.195 119.906 119.950 -0.399 0.000 2.641 45 F HA 0.193 4.733 4.527 0.022 0.000 0.302 45 F C 0.513 176.194 175.800 -0.197 0.000 1.098 45 F CA -0.188 57.659 58.000 -0.254 0.000 1.318 45 F CB 0.798 39.674 39.000 -0.206 0.000 1.035 45 F HN -0.076 nan 8.300 nan 0.000 0.551 46 E N 0.506 120.648 120.200 -0.096 0.000 2.815 46 E HA 0.301 4.664 4.350 0.022 0.000 0.211 46 E C 1.095 177.623 176.600 -0.120 0.000 1.004 46 E CA 0.247 56.599 56.400 -0.079 0.000 1.173 46 E CB 0.436 30.099 29.700 -0.061 0.000 1.163 46 E HN 0.456 nan 8.360 nan 0.000 0.449 47 L N -1.061 120.064 121.223 -0.163 0.000 2.840 47 L HA 0.265 4.619 4.340 0.022 0.000 0.249 47 L C 1.036 177.823 176.870 -0.137 0.000 1.119 47 L CA 0.406 55.134 54.840 -0.187 0.000 0.930 47 L CB 0.714 42.577 42.059 -0.327 0.000 1.295 47 L HN 0.331 nan 8.230 nan 0.000 0.534 48 G N 1.492 110.228 108.800 -0.107 0.000 2.165 48 G HA2 -0.220 3.753 3.960 0.022 0.000 0.226 48 G HA3 -0.220 3.753 3.960 0.022 0.000 0.226 48 G C -0.110 174.751 174.900 -0.064 0.000 1.035 48 G CA -0.337 44.719 45.100 -0.072 0.000 0.744 48 G HN 0.149 nan 8.290 nan 0.000 0.501 49 L N 0.179 121.354 121.223 -0.080 0.000 2.276 49 L HA 0.402 4.755 4.340 0.022 0.000 0.286 49 L C 1.449 178.295 176.870 -0.040 0.000 1.061 49 L CA -0.709 54.108 54.840 -0.038 0.000 0.807 49 L CB 0.997 43.030 42.059 -0.044 0.000 1.177 49 L HN 0.220 nan 8.230 nan 0.000 0.429 50 E N 2.664 122.856 120.200 -0.013 0.000 2.427 50 E HA -0.010 4.354 4.350 0.022 0.000 0.196 50 E C -0.514 175.831 176.600 -0.426 0.000 1.028 50 E CA 0.955 57.254 56.400 -0.170 0.000 0.864 50 E CB 0.203 29.835 29.700 -0.114 0.000 0.813 50 E HN 0.427 nan 8.360 nan 0.000 0.514 51 F N 0.359 120.315 119.950 0.009 0.000 2.794 51 F HA 0.285 4.823 4.527 0.019 0.000 0.353 51 F C -2.533 173.279 175.800 0.020 0.000 1.371 51 F CA -2.464 55.548 58.000 0.021 0.000 1.173 51 F CB 1.160 40.175 39.000 0.026 0.000 1.693 51 F HN -0.249 nan 8.300 nan 0.000 0.606 52 P HA 0.053 nan 4.420 nan 0.000 0.264 52 P C -0.077 177.331 177.300 0.180 0.000 1.179 52 P CA 0.654 63.755 63.100 0.002 0.000 0.763 52 P CB 0.547 32.011 31.700 -0.394 0.000 0.806 53 N N 1.272 120.204 118.700 0.387 0.000 3.576 53 N HA 0.255 5.008 4.740 0.022 0.000 0.264 53 N C -2.209 173.431 175.510 0.217 0.000 1.356 53 N CA -0.462 52.807 53.050 0.366 0.000 0.797 53 N CB 0.199 38.816 38.487 0.217 0.000 1.568 53 N HN 0.126 nan 8.380 nan 0.000 0.405 54 L N 1.685 122.917 121.223 0.014 0.000 2.410 54 L HA 0.597 4.951 4.340 0.022 0.000 0.270 54 L C -2.082 174.861 176.870 0.122 0.000 0.983 54 L CA -1.434 53.321 54.840 -0.141 0.000 0.822 54 L CB 2.549 44.279 42.059 -0.549 0.000 1.285 54 L HN 0.494 nan 8.230 nan 0.000 0.409 55 P HA 0.278 nan 4.420 nan 0.000 0.279 55 P C -1.819 175.485 177.300 0.007 0.000 1.276 55 P CA -0.243 62.827 63.100 -0.050 0.000 0.801 55 P CB 0.995 32.552 31.700 -0.238 0.000 1.127 56 Y N -2.413 117.891 120.300 0.007 0.000 2.492 56 Y HA 0.669 5.231 4.550 0.020 0.000 0.346 56 Y C -1.759 174.207 175.900 0.111 0.000 0.997 56 Y CA -1.721 56.412 58.100 0.055 0.000 1.025 56 Y CB 1.001 39.502 38.460 0.069 0.000 1.263 56 Y HN 0.326 nan 8.280 nan 0.000 0.454 57 Y N 4.154 124.547 120.300 0.155 0.000 2.376 57 Y HA 0.786 5.347 4.550 0.018 0.000 0.340 57 Y C -1.469 174.502 175.900 0.119 0.000 0.965 57 Y CA -1.941 56.210 58.100 0.084 0.000 1.078 57 Y CB 1.316 39.771 38.460 -0.008 0.000 1.193 57 Y HN 0.737 nan 8.280 nan 0.000 0.452 58 I N 6.700 127.090 120.570 -0.299 0.000 2.497 58 I HA 0.242 4.425 4.170 0.022 0.000 0.284 58 I C -1.147 174.761 176.117 -0.348 0.000 1.060 58 I CA -0.480 60.689 61.300 -0.219 0.000 1.071 58 I CB 1.936 39.904 38.000 -0.054 0.000 1.216 58 I HN 0.654 nan 8.210 nan 0.000 0.442 59 D N 5.234 125.462 120.400 -0.286 0.000 2.837 59 D HA 0.450 5.103 4.640 0.022 0.000 0.340 59 D C 0.163 176.449 176.300 -0.024 0.000 1.451 59 D CA -0.189 53.715 54.000 -0.160 0.000 0.798 59 D CB 0.924 41.627 40.800 -0.162 0.000 1.169 59 D HN 0.761 nan 8.370 nan 0.000 0.449 60 G N 1.478 110.261 108.800 -0.028 0.000 2.240 60 G HA2 -0.111 3.862 3.960 0.022 0.000 0.199 60 G HA3 -0.111 3.862 3.960 0.022 0.000 0.199 60 G C -0.050 174.849 174.900 -0.001 0.000 1.342 60 G CA 0.073 45.174 45.100 0.003 0.000 1.145 60 G HN 0.138 nan 8.290 nan 0.000 0.477 61 D N 0.575 120.983 120.400 0.014 0.000 2.378 61 D HA 0.061 4.714 4.640 0.022 0.000 0.227 61 D C 1.324 177.627 176.300 0.005 0.000 1.012 61 D CA 1.156 55.161 54.000 0.009 0.000 0.905 61 D CB -0.335 40.476 40.800 0.018 0.000 0.895 61 D HN 1.143 nan 8.370 nan 0.000 0.532 62 V N -2.404 117.511 119.914 0.001 0.000 2.384 62 V HA 0.549 4.683 4.120 0.022 0.000 0.287 62 V C -0.448 175.620 176.094 -0.043 0.000 1.020 62 V CA -1.008 61.276 62.300 -0.027 0.000 0.850 62 V CB 1.417 33.214 31.823 -0.044 0.000 0.987 62 V HN -0.152 nan 8.190 nan 0.000 0.436 63 K N 6.084 126.466 120.400 -0.030 0.000 2.621 63 K HA 0.600 4.933 4.320 0.022 0.000 0.233 63 K C -1.096 175.520 176.600 0.026 0.000 0.972 63 K CA -0.433 55.850 56.287 -0.006 0.000 0.988 63 K CB 1.912 34.402 32.500 -0.017 0.000 1.187 63 K HN 0.688 nan 8.250 nan 0.000 0.471 64 L N 0.879 122.135 121.223 0.055 0.000 2.400 64 L HA 0.589 4.942 4.340 0.022 0.000 0.264 64 L C 0.260 177.208 176.870 0.131 0.000 1.061 64 L CA -0.562 54.314 54.840 0.059 0.000 0.799 64 L CB 1.804 43.859 42.059 -0.007 0.000 1.240 64 L HN 0.468 nan 8.230 nan 0.000 0.461 65 T N 0.067 114.677 114.554 0.094 0.000 2.889 65 T HA 0.421 4.784 4.350 0.022 0.000 0.315 65 T C -1.889 172.828 174.700 0.030 0.000 1.291 65 T CA -0.580 61.586 62.100 0.110 0.000 1.028 65 T CB 1.754 70.719 68.868 0.163 0.000 1.235 65 T HN 0.486 nan 8.240 nan 0.000 0.491 66 Q N 0.748 120.558 119.800 0.017 0.000 2.058 66 Q HA -0.098 4.255 4.340 0.022 0.000 0.261 66 Q C 1.064 177.034 176.000 -0.050 0.000 0.798 66 Q CA 0.662 56.450 55.803 -0.026 0.000 0.445 66 Q CB -1.605 27.096 28.738 -0.061 0.000 0.519 66 Q HN 1.056 nan 8.270 nan 0.000 0.320 67 S N 1.206 116.868 115.700 -0.064 0.000 2.407 67 S HA -0.243 4.241 4.470 0.022 0.000 0.235 67 S C 1.567 176.111 174.600 -0.094 0.000 1.036 67 S CA 1.569 59.706 58.200 -0.105 0.000 1.013 67 S CB 0.026 63.151 63.200 -0.126 0.000 0.820 67 S HN 0.552 nan 8.310 nan 0.000 0.476 68 M N 1.970 121.530 119.600 -0.066 0.000 2.081 68 M HA 0.179 4.673 4.480 0.022 0.000 0.261 68 M C 2.829 179.085 176.300 -0.073 0.000 1.075 68 M CA 1.661 56.928 55.300 -0.055 0.000 1.133 68 M CB -2.042 30.540 32.600 -0.030 0.000 1.330 68 M HN 0.527 nan 8.290 nan 0.000 0.414 69 A N 0.484 123.264 122.820 -0.066 0.000 1.917 69 A HA -0.177 4.156 4.320 0.022 0.000 0.219 69 A C 2.270 179.811 177.584 -0.072 0.000 1.182 69 A CA 1.594 53.596 52.037 -0.058 0.000 0.633 69 A CB -0.997 17.967 19.000 -0.060 0.000 0.819 69 A HN 0.477 nan 8.150 nan 0.000 0.448 70 I N -0.779 119.729 120.570 -0.104 0.000 2.127 70 I HA -0.274 3.910 4.170 0.022 0.000 0.241 70 I C 2.480 178.460 176.117 -0.228 0.000 1.075 70 I CA 1.859 63.057 61.300 -0.170 0.000 1.334 70 I CB -0.263 37.641 38.000 -0.161 0.000 1.040 70 I HN 0.457 nan 8.210 nan 0.000 0.405 71 I N 0.350 120.790 120.570 -0.216 0.000 2.233 71 I HA -0.253 3.931 4.170 0.022 0.000 0.243 71 I C 2.687 178.608 176.117 -0.327 0.000 1.093 71 I CA 1.124 62.260 61.300 -0.273 0.000 1.380 71 I CB -0.211 37.659 38.000 -0.217 0.000 1.067 71 I HN 0.166 nan 8.210 nan 0.000 0.413 72 R N 0.078 120.411 120.500 -0.279 0.000 2.154 72 R HA -0.262 4.091 4.340 0.022 0.000 0.248 72 R C 2.012 178.230 176.300 -0.137 0.000 1.155 72 R CA 1.649 57.592 56.100 -0.263 0.000 0.979 72 R CB -1.390 28.850 30.300 -0.100 0.000 0.869 72 R HN 0.521 nan 8.270 nan 0.000 0.452 73 Y N 1.228 121.394 120.300 -0.224 0.000 2.130 73 Y HA -0.082 4.473 4.550 0.009 0.000 0.287 73 Y C 2.297 178.092 175.900 -0.174 0.000 1.124 73 Y CA 1.249 59.246 58.100 -0.171 0.000 1.118 73 Y CB -0.494 37.856 38.460 -0.183 0.000 0.994 73 Y HN -0.144 nan 8.280 nan 0.000 0.497 74 I N 0.434 120.845 120.570 -0.264 0.000 2.236 74 I HA -0.422 3.761 4.170 0.022 0.000 0.249 74 I C 2.542 178.527 176.117 -0.221 0.000 1.102 74 I CA 1.555 62.667 61.300 -0.313 0.000 1.365 74 I CB -0.931 36.862 38.000 -0.346 0.000 1.051 74 I HN 0.391 nan 8.210 nan 0.000 0.420 75 A N 0.302 122.990 122.820 -0.220 0.000 1.898 75 A HA -0.236 4.097 4.320 0.022 0.000 0.214 75 A C 1.997 179.552 177.584 -0.050 0.000 1.183 75 A CA 1.813 53.779 52.037 -0.119 0.000 0.622 75 A CB -0.619 18.290 19.000 -0.152 0.000 0.824 75 A HN 0.407 nan 8.150 nan 0.000 0.444 76 D N -0.442 119.896 120.400 -0.104 0.000 2.263 76 D HA -0.118 4.535 4.640 0.022 0.000 0.208 76 D C 1.817 178.056 176.300 -0.102 0.000 0.971 76 D CA 1.266 55.222 54.000 -0.073 0.000 0.867 76 D CB -0.072 40.689 40.800 -0.064 0.000 0.929 76 D HN 0.468 nan 8.370 nan 0.000 0.492 77 K N -1.059 119.242 120.400 -0.166 0.000 2.167 77 K HA -0.015 4.319 4.320 0.022 0.000 0.203 77 K C 0.841 177.347 176.600 -0.157 0.000 1.052 77 K CA 0.693 56.865 56.287 -0.192 0.000 0.956 77 K CB 0.073 32.410 32.500 -0.271 0.000 0.735 77 K HN 0.413 nan 8.250 nan 0.000 0.451 78 H N 1.145 120.144 119.070 -0.119 0.000 2.577 78 H HA 0.160 4.730 4.556 0.024 0.000 0.306 78 H C -0.496 174.808 175.328 -0.041 0.000 1.109 78 H CA -0.385 55.619 56.048 -0.072 0.000 1.063 78 H CB -0.101 29.621 29.762 -0.066 0.000 1.535 78 H HN 0.181 nan 8.280 nan 0.000 0.532 79 N N 1.472 120.194 118.700 0.036 0.000 2.689 79 N HA -0.205 4.549 4.740 0.022 0.000 0.263 79 N C 0.372 175.923 175.510 0.068 0.000 0.987 79 N CA 0.650 53.721 53.050 0.036 0.000 0.782 79 N CB -0.710 37.789 38.487 0.020 0.000 0.903 79 N HN 0.600 nan 8.380 nan 0.000 0.547 80 M N -0.153 119.497 119.600 0.083 0.000 2.496 80 M HA 0.173 4.666 4.480 0.022 0.000 0.330 80 M C 1.124 177.508 176.300 0.141 0.000 1.133 80 M CA 0.062 55.431 55.300 0.115 0.000 0.964 80 M CB 0.494 33.175 32.600 0.134 0.000 1.401 80 M HN 0.137 nan 8.290 nan 0.000 0.520 81 L N -0.155 121.134 121.223 0.109 0.000 2.640 81 L HA 0.485 4.839 4.340 0.022 0.000 0.230 81 L C 0.613 177.535 176.870 0.086 0.000 1.123 81 L CA -0.261 54.654 54.840 0.124 0.000 0.900 81 L CB 0.247 42.365 42.059 0.099 0.000 1.146 81 L HN 0.403 nan 8.230 nan 0.000 0.484 82 G N -0.757 108.086 108.800 0.071 0.000 2.627 82 G HA2 0.035 4.009 3.960 0.022 0.000 0.680 82 G HA3 0.035 4.009 3.960 0.022 0.000 0.680 82 G C 0.266 175.193 174.900 0.045 0.000 1.341 82 G CA -0.510 44.623 45.100 0.055 0.000 0.835 82 G HN 0.036 nan 8.290 nan 0.000 0.643 83 G N -0.755 108.069 108.800 0.040 0.000 2.494 83 G HA2 0.429 4.402 3.960 0.022 0.000 0.216 83 G HA3 0.429 4.402 3.960 0.022 0.000 0.216 83 G C 1.114 176.030 174.900 0.026 0.000 1.140 83 G CA 2.008 47.128 45.100 0.033 0.000 0.801 83 G HN 2.094 nan 8.290 nan 0.000 0.536 84 C N -3.328 115.987 119.300 0.025 0.000 3.044 84 C HA 0.745 5.219 4.460 0.022 0.000 0.315 84 C C -1.583 173.419 174.990 0.019 0.000 1.320 84 C CA -1.963 57.067 59.018 0.019 0.000 1.582 84 C CB 1.800 29.549 27.740 0.016 0.000 2.039 84 C HN 0.063 nan 8.230 nan 0.000 0.466 85 P HA -0.204 nan 4.420 nan 0.000 0.213 85 P C 1.670 178.979 177.300 0.014 0.000 1.176 85 P CA 2.250 65.359 63.100 0.015 0.000 0.919 85 P CB -0.042 31.665 31.700 0.012 0.000 0.791 86 K N 0.162 120.569 120.400 0.011 0.000 2.001 86 K HA -0.311 4.022 4.320 0.022 0.000 0.223 86 K C 2.186 178.792 176.600 0.010 0.000 1.055 86 K CA 2.389 58.681 56.287 0.008 0.000 0.965 86 K CB -0.757 31.746 32.500 0.006 0.000 0.730 86 K HN 0.026 nan 8.250 nan 0.000 0.449 87 E N 0.255 120.463 120.200 0.014 0.000 2.114 87 E HA -0.258 4.105 4.350 0.022 0.000 0.199 87 E C 2.063 178.676 176.600 0.022 0.000 1.008 87 E CA 1.510 57.920 56.400 0.017 0.000 0.810 87 E CB 0.009 29.722 29.700 0.022 0.000 0.739 87 E HN 0.329 nan 8.360 nan 0.000 0.456 88 R N -0.573 119.943 120.500 0.027 0.000 2.237 88 R HA -0.060 4.293 4.340 0.022 0.000 0.219 88 R C 2.091 178.409 176.300 0.031 0.000 1.080 88 R CA 0.863 56.984 56.100 0.035 0.000 0.995 88 R CB -0.033 30.289 30.300 0.037 0.000 0.875 88 R HN 0.169 nan 8.270 nan 0.000 0.462 89 A N 0.513 123.345 122.820 0.020 0.000 2.030 89 A HA -0.013 4.321 4.320 0.022 0.000 0.215 89 A C 1.681 179.269 177.584 0.007 0.000 1.164 89 A CA 0.450 52.496 52.037 0.014 0.000 0.697 89 A CB 0.112 19.117 19.000 0.008 0.000 0.827 89 A HN 0.090 nan 8.150 nan 0.000 0.457 90 E N 0.042 120.245 120.200 0.005 0.000 2.077 90 E HA -0.152 4.212 4.350 0.022 0.000 0.193 90 E C 1.878 178.475 176.600 -0.006 0.000 0.989 90 E CA 1.144 57.542 56.400 -0.004 0.000 0.800 90 E CB -0.330 29.369 29.700 -0.002 0.000 0.746 90 E HN 0.695 nan 8.360 nan 0.000 0.452 91 I N 0.441 121.011 120.570 -0.000 0.000 2.546 91 I HA -0.149 4.035 4.170 0.022 0.000 0.255 91 I C 1.890 178.001 176.117 -0.010 0.000 1.163 91 I CA 0.794 62.081 61.300 -0.022 0.000 1.457 91 I CB 0.106 38.095 38.000 -0.019 0.000 1.092 91 I HN -0.087 nan 8.210 nan 0.000 0.434 92 S N 0.598 116.311 115.700 0.021 0.000 2.436 92 S HA -0.085 4.398 4.470 0.022 0.000 0.228 92 S C 1.848 176.462 174.600 0.023 0.000 1.014 92 S CA 1.035 59.257 58.200 0.037 0.000 0.950 92 S CB -0.069 63.153 63.200 0.037 0.000 0.784 92 S HN 0.501 nan 8.310 nan 0.000 0.504 93 M N 0.503 120.108 119.600 0.008 0.000 2.288 93 M HA 0.077 4.571 4.480 0.022 0.000 0.266 93 M C 1.462 177.764 176.300 0.003 0.000 1.072 93 M CA 1.118 56.417 55.300 -0.002 0.000 1.132 93 M CB -0.066 32.523 32.600 -0.018 0.000 1.386 93 M HN 0.251 nan 8.290 nan 0.000 0.432 94 L N 0.055 121.282 121.223 0.007 0.000 2.044 94 L HA -0.186 4.168 4.340 0.022 0.000 0.205 94 L C 2.447 179.366 176.870 0.082 0.000 1.075 94 L CA 1.631 56.499 54.840 0.047 0.000 0.747 94 L CB -0.851 41.222 42.059 0.024 0.000 0.903 94 L HN 0.413 nan 8.230 nan 0.000 0.435 95 E N 0.346 120.568 120.200 0.037 0.000 2.065 95 E HA -0.256 4.108 4.350 0.022 0.000 0.201 95 E C 2.076 178.722 176.600 0.076 0.000 1.016 95 E CA 1.686 58.120 56.400 0.057 0.000 0.818 95 E CB -0.259 29.485 29.700 0.073 0.000 0.749 95 E HN 0.463 nan 8.360 nan 0.000 0.453 96 G N 0.594 109.430 108.800 0.060 0.000 2.484 96 G HA2 -0.278 3.696 3.960 0.022 0.000 0.215 96 G HA3 -0.278 3.696 3.960 0.022 0.000 0.215 96 G C 1.735 176.688 174.900 0.089 0.000 1.219 96 G CA 1.439 46.573 45.100 0.056 0.000 0.791 96 G HN 0.476 nan 8.290 nan 0.000 0.550 97 A N -0.109 122.767 122.820 0.093 0.000 1.958 97 A HA -0.060 4.273 4.320 0.022 0.000 0.221 97 A C 2.618 180.404 177.584 0.336 0.000 1.178 97 A CA 2.263 54.386 52.037 0.143 0.000 0.642 97 A CB -0.729 18.272 19.000 0.002 0.000 0.816 97 A HN 0.331 nan 8.150 nan 0.000 0.453 98 V N -0.216 119.893 119.914 0.325 0.000 2.307 98 V HA -0.230 3.904 4.120 0.022 0.000 0.245 98 V C 2.529 178.700 176.094 0.128 0.000 1.045 98 V CA 1.837 64.248 62.300 0.185 0.000 1.024 98 V CB -0.723 31.134 31.823 0.056 0.000 0.651 98 V HN 0.587 nan 8.190 nan 0.000 0.449 99 L N -0.119 121.178 121.223 0.124 0.000 2.079 99 L HA -0.220 4.133 4.340 0.022 0.000 0.210 99 L C 2.259 179.230 176.870 0.169 0.000 1.081 99 L CA 1.522 56.438 54.840 0.127 0.000 0.752 99 L CB -0.768 41.344 42.059 0.089 0.000 0.896 99 L HN 0.367 nan 8.230 nan 0.000 0.433 100 D N -0.095 120.401 120.400 0.160 0.000 2.354 100 D HA -0.125 4.529 4.640 0.022 0.000 0.216 100 D C 2.052 178.475 176.300 0.205 0.000 0.970 100 D CA 1.173 55.279 54.000 0.176 0.000 0.905 100 D CB 0.235 41.122 40.800 0.146 0.000 0.903 100 D HN 0.439 nan 8.370 nan 0.000 0.508 101 I N -0.251 120.438 120.570 0.198 0.000 2.681 101 I HA -0.082 4.101 4.170 0.022 0.000 0.247 101 I C 2.427 178.656 176.117 0.187 0.000 1.091 101 I CA -0.038 61.397 61.300 0.225 0.000 1.442 101 I CB 0.078 38.164 38.000 0.144 0.000 1.219 101 I HN -0.208 nan 8.210 nan 0.000 0.451 102 R N 0.617 121.196 120.500 0.132 0.000 2.091 102 R HA -0.254 4.100 4.340 0.022 0.000 0.238 102 R C 2.245 178.596 176.300 0.084 0.000 1.136 102 R CA 1.961 58.122 56.100 0.101 0.000 0.959 102 R CB -0.773 29.579 30.300 0.087 0.000 0.856 102 R HN 0.368 nan 8.270 nan 0.000 0.437 103 Y N -0.338 119.976 120.300 0.024 0.000 2.337 103 Y HA 0.173 4.737 4.550 0.024 0.000 0.293 103 Y C 2.034 177.906 175.900 -0.046 0.000 1.123 103 Y CA 1.397 59.497 58.100 0.001 0.000 1.201 103 Y CB -0.577 37.890 38.460 0.011 0.000 1.011 103 Y HN 0.165 nan 8.280 nan 0.000 0.545 104 G N -0.441 108.329 108.800 -0.051 0.000 2.485 104 G HA2 -0.251 3.722 3.960 0.022 0.000 0.221 104 G HA3 -0.251 3.722 3.960 0.022 0.000 0.221 104 G C 1.607 176.116 174.900 -0.651 0.000 1.115 104 G CA 1.494 46.440 45.100 -0.257 0.000 0.751 104 G HN 0.357 nan 8.290 nan 0.000 0.567 105 V N 0.675 120.323 119.914 -0.444 0.000 2.379 105 V HA -0.088 4.046 4.120 0.022 0.000 0.245 105 V C 2.837 178.764 176.094 -0.279 0.000 1.044 105 V CA 2.030 64.118 62.300 -0.353 0.000 1.036 105 V CB -0.304 31.514 31.823 -0.009 0.000 0.664 105 V HN 0.324 nan 8.190 nan 0.000 0.453 106 S N -0.667 114.837 115.700 -0.327 0.000 2.607 106 S HA 0.011 4.495 4.470 0.022 0.000 0.224 106 S C 1.929 176.342 174.600 -0.311 0.000 0.969 106 S CA 0.449 58.486 58.200 -0.271 0.000 0.927 106 S CB -0.213 62.873 63.200 -0.191 0.000 0.772 106 S HN 0.502 nan 8.310 nan 0.000 0.533 107 R N 1.260 121.478 120.500 -0.470 0.000 2.090 107 R HA 0.098 4.452 4.340 0.022 0.000 0.228 107 R C 1.895 178.130 176.300 -0.107 0.000 1.110 107 R CA 1.214 57.131 56.100 -0.304 0.000 0.973 107 R CB -0.298 29.842 30.300 -0.266 0.000 0.869 107 R HN 0.552 nan 8.270 nan 0.000 0.440 108 I N -3.606 116.899 120.570 -0.109 0.000 3.976 108 I HA 0.359 4.542 4.170 0.022 0.000 0.337 108 I C 1.567 177.760 176.117 0.126 0.000 1.359 108 I CA 0.055 61.385 61.300 0.050 0.000 1.098 108 I CB 0.624 38.667 38.000 0.071 0.000 1.027 108 I HN -0.132 nan 8.210 nan 0.000 0.394 109 A N 0.890 123.669 122.820 -0.068 0.000 1.970 109 A HA 0.021 4.354 4.320 0.022 0.000 0.216 109 A C 1.705 179.023 177.584 -0.443 0.000 1.170 109 A CA 1.075 52.908 52.037 -0.340 0.000 0.645 109 A CB -0.646 18.068 19.000 -0.478 0.000 0.816 109 A HN 0.554 nan 8.150 nan 0.000 0.447 110 Y N 0.034 120.274 120.300 -0.100 0.000 2.500 110 Y HA 0.210 4.773 4.550 0.022 0.000 0.270 110 Y C 1.588 177.481 175.900 -0.012 0.000 1.134 110 Y CA 0.219 58.274 58.100 -0.075 0.000 1.293 110 Y CB -0.105 38.306 38.460 -0.082 0.000 1.063 110 Y HN 0.217 nan 8.280 nan 0.000 0.534 111 S N 1.797 117.581 115.700 0.140 0.000 2.560 111 S HA -0.012 4.471 4.470 0.022 0.000 0.284 111 S C 1.441 176.122 174.600 0.135 0.000 1.327 111 S CA -0.475 57.802 58.200 0.129 0.000 1.055 111 S CB 0.711 63.986 63.200 0.125 0.000 0.868 111 S HN 0.563 nan 8.310 nan 0.000 0.506 112 K N 2.452 122.916 120.400 0.108 0.000 2.148 112 K HA -0.012 4.321 4.320 0.022 0.000 0.204 112 K C -0.106 176.566 176.600 0.119 0.000 1.050 112 K CA 1.140 57.489 56.287 0.104 0.000 0.942 112 K CB -0.210 32.334 32.500 0.075 0.000 0.724 112 K HN 0.454 nan 8.250 nan 0.000 0.446 113 D N 0.960 121.423 120.400 0.104 0.000 2.881 113 D HA 0.029 4.683 4.640 0.022 0.000 0.240 113 D C 0.504 176.855 176.300 0.084 0.000 1.249 113 D CA -0.281 53.764 54.000 0.075 0.000 0.839 113 D CB -0.144 40.681 40.800 0.041 0.000 1.042 113 D HN 0.163 nan 8.370 nan 0.000 0.475 114 F N 1.991 121.947 119.950 0.011 0.000 2.202 114 F HA -0.216 4.325 4.527 0.022 0.000 0.301 114 F C 1.798 177.591 175.800 -0.011 0.000 1.082 114 F CA 1.441 59.439 58.000 -0.002 0.000 1.313 114 F CB 0.362 39.369 39.000 0.013 0.000 1.024 114 F HN -0.108 nan 8.300 nan 0.000 0.495 115 E N 0.157 120.182 120.200 -0.292 0.000 2.051 115 E HA -0.181 4.182 4.350 0.022 0.000 0.192 115 E C 2.430 178.855 176.600 -0.290 0.000 0.991 115 E CA 2.066 58.241 56.400 -0.375 0.000 0.799 115 E CB -1.285 28.343 29.700 -0.119 0.000 0.748 115 E HN 0.603 nan 8.360 nan 0.000 0.449 116 T N -0.400 114.059 114.554 -0.159 0.000 2.821 116 T HA -0.052 4.312 4.350 0.022 0.000 0.267 116 T C 2.240 176.870 174.700 -0.115 0.000 1.046 116 T CA 0.788 62.825 62.100 -0.106 0.000 1.139 116 T CB -0.442 68.397 68.868 -0.049 0.000 0.871 116 T HN 0.039 nan 8.240 nan 0.000 0.454 117 L N 1.574 122.715 121.223 -0.136 0.000 2.027 117 L HA -0.028 4.326 4.340 0.022 0.000 0.206 117 L C 2.955 179.759 176.870 -0.110 0.000 1.074 117 L CA 1.887 56.670 54.840 -0.094 0.000 0.745 117 L CB -0.683 41.347 42.059 -0.048 0.000 0.898 117 L HN 0.411 nan 8.230 nan 0.000 0.433 118 K N 0.320 120.541 120.400 -0.299 0.000 2.228 118 K HA -0.178 4.156 4.320 0.022 0.000 0.205 118 K C 1.742 178.294 176.600 -0.079 0.000 1.045 118 K CA 1.703 57.854 56.287 -0.225 0.000 0.931 118 K CB -0.776 31.343 32.500 -0.635 0.000 0.727 118 K HN 0.121 nan 8.250 nan 0.000 0.458 119 V N 2.509 122.358 119.914 -0.109 0.000 2.214 119 V HA -0.287 3.846 4.120 0.022 0.000 0.244 119 V C 2.342 178.426 176.094 -0.016 0.000 1.045 119 V CA 2.328 64.588 62.300 -0.067 0.000 0.993 119 V CB -0.814 30.971 31.823 -0.064 0.000 0.633 119 V HN 0.493 nan 8.190 nan 0.000 0.449 120 D N -0.632 119.774 120.400 0.010 0.000 2.158 120 D HA -0.242 4.411 4.640 0.022 0.000 0.197 120 D C 1.900 178.260 176.300 0.099 0.000 0.995 120 D CA 1.403 55.428 54.000 0.041 0.000 0.846 120 D CB -0.245 40.581 40.800 0.045 0.000 0.941 120 D HN 0.349 nan 8.370 nan 0.000 0.456 121 F N 1.036 120.959 119.950 -0.044 0.000 2.031 121 F HA -0.092 4.448 4.527 0.022 0.000 0.295 121 F C 2.058 177.847 175.800 -0.019 0.000 1.133 121 F CA 1.348 59.332 58.000 -0.026 0.000 1.188 121 F CB -0.885 38.095 39.000 -0.034 0.000 0.974 121 F HN -0.003 nan 8.300 nan 0.000 0.473 122 L N -0.490 120.564 121.223 -0.282 0.000 2.265 122 L HA -0.178 4.176 4.340 0.022 0.000 0.215 122 L C 2.666 179.418 176.870 -0.196 0.000 1.117 122 L CA 1.248 55.869 54.840 -0.366 0.000 0.782 122 L CB -0.909 41.026 42.059 -0.207 0.000 0.914 122 L HN 0.240 nan 8.230 nan 0.000 0.441 123 S N -0.112 115.525 115.700 -0.105 0.000 2.387 123 S HA -0.116 4.367 4.470 0.022 0.000 0.226 123 S C 1.880 176.453 174.600 -0.046 0.000 1.026 123 S CA 1.221 59.388 58.200 -0.054 0.000 0.972 123 S CB 0.073 63.260 63.200 -0.021 0.000 0.814 123 S HN 0.398 nan 8.310 nan 0.000 0.477 124 K N 0.266 120.636 120.400 -0.049 0.000 2.367 124 K HA 0.192 4.526 4.320 0.022 0.000 0.194 124 K C 1.581 178.143 176.600 -0.062 0.000 1.027 124 K CA -0.050 56.226 56.287 -0.018 0.000 1.075 124 K CB 0.015 32.546 32.500 0.051 0.000 0.845 124 K HN 0.214 nan 8.250 nan 0.000 0.529 125 L N 2.304 123.410 121.223 -0.195 0.000 2.012 125 L HA -0.081 4.273 4.340 0.022 0.000 0.210 125 L C -1.237 175.585 176.870 -0.081 0.000 1.073 125 L CA 1.841 56.542 54.840 -0.231 0.000 0.748 125 L CB -0.946 40.858 42.059 -0.426 0.000 0.891 125 L HN -0.033 nan 8.230 nan 0.000 0.431 126 P HA -0.199 nan 4.420 nan 0.000 0.214 126 P C 1.457 178.811 177.300 0.091 0.000 1.169 126 P CA 1.686 64.880 63.100 0.156 0.000 0.908 126 P CB -0.087 31.705 31.700 0.152 0.000 0.791 127 E N -0.869 119.360 120.200 0.047 0.000 2.086 127 E HA -0.220 4.143 4.350 0.022 0.000 0.200 127 E C 2.031 178.623 176.600 -0.013 0.000 1.012 127 E CA 1.531 57.945 56.400 0.023 0.000 0.812 127 E CB -0.971 28.738 29.700 0.015 0.000 0.743 127 E HN 0.353 nan 8.360 nan 0.000 0.453 128 M N 0.115 119.710 119.600 -0.009 0.000 2.059 128 M HA -0.162 4.331 4.480 0.022 0.000 0.259 128 M C 2.601 178.915 176.300 0.024 0.000 1.072 128 M CA 1.413 56.724 55.300 0.019 0.000 1.117 128 M CB -0.568 32.083 32.600 0.086 0.000 1.320 128 M HN 0.036 nan 8.290 nan 0.000 0.408 129 L N 0.155 121.326 121.223 -0.088 0.000 2.089 129 L HA -0.279 4.074 4.340 0.022 0.000 0.213 129 L C 2.613 179.248 176.870 -0.392 0.000 1.079 129 L CA 1.429 56.082 54.840 -0.312 0.000 0.758 129 L CB -0.788 40.759 42.059 -0.854 0.000 0.891 129 L HN 0.362 nan 8.230 nan 0.000 0.433 130 K N -0.207 120.023 120.400 -0.284 0.000 2.032 130 K HA -0.237 4.097 4.320 0.022 0.000 0.209 130 K C 2.250 178.793 176.600 -0.094 0.000 1.048 130 K CA 1.505 57.743 56.287 -0.082 0.000 0.927 130 K CB 0.024 32.557 32.500 0.055 0.000 0.712 130 K HN 0.127 nan 8.250 nan 0.000 0.441 131 M N -0.030 119.472 119.600 -0.163 0.000 2.108 131 M HA -0.157 4.337 4.480 0.022 0.000 0.261 131 M C 2.072 178.170 176.300 -0.337 0.000 1.066 131 M CA 1.629 56.762 55.300 -0.278 0.000 1.107 131 M CB -1.164 31.179 32.600 -0.428 0.000 1.356 131 M HN 0.104 nan 8.290 nan 0.000 0.406 132 F N 0.475 120.323 119.950 -0.171 0.000 2.186 132 F HA -0.133 4.407 4.527 0.021 0.000 0.299 132 F C 2.567 178.257 175.800 -0.185 0.000 1.090 132 F CA 1.437 59.317 58.000 -0.201 0.000 1.307 132 F CB -0.768 38.068 39.000 -0.274 0.000 1.019 132 F HN 0.317 nan 8.300 nan 0.000 0.489 133 E N 0.549 120.747 120.200 -0.002 0.000 2.051 133 E HA -0.220 4.143 4.350 0.022 0.000 0.192 133 E C 1.675 178.277 176.600 0.003 0.000 0.991 133 E CA 1.686 58.091 56.400 0.007 0.000 0.799 133 E CB -0.093 29.651 29.700 0.074 0.000 0.748 133 E HN 0.286 nan 8.360 nan 0.000 0.449 134 D N 0.155 120.546 120.400 -0.015 0.000 2.104 134 D HA -0.198 4.456 4.640 0.022 0.000 0.194 134 D C 2.130 178.420 176.300 -0.016 0.000 0.994 134 D CA 1.132 55.124 54.000 -0.013 0.000 0.830 134 D CB -0.317 40.463 40.800 -0.033 0.000 0.959 134 D HN 0.076 nan 8.370 nan 0.000 0.452 135 R N 0.954 121.424 120.500 -0.050 0.000 2.081 135 R HA -0.029 4.324 4.340 0.022 0.000 0.235 135 R C 2.301 178.603 176.300 0.002 0.000 1.131 135 R CA 0.890 56.968 56.100 -0.036 0.000 0.960 135 R CB -0.719 29.536 30.300 -0.075 0.000 0.856 135 R HN 0.178 nan 8.270 nan 0.000 0.436 136 L N 0.017 121.238 121.223 -0.004 0.000 2.465 136 L HA -0.014 4.340 4.340 0.022 0.000 0.224 136 L C 0.737 177.607 176.870 0.001 0.000 1.145 136 L CA 0.053 54.896 54.840 0.005 0.000 0.834 136 L CB -0.379 41.669 42.059 -0.018 0.000 0.944 136 L HN 0.292 nan 8.230 nan 0.000 0.451 137 C N 1.207 120.503 119.300 -0.006 0.000 2.662 137 C HA 0.047 4.521 4.460 0.022 0.000 0.402 137 C C 1.103 176.100 174.990 0.011 0.000 1.397 137 C CA 0.053 59.031 59.018 -0.067 0.000 1.575 137 C CB -1.869 25.862 27.740 -0.016 0.000 2.406 137 C HN 0.778 nan 8.230 nan 0.000 0.609 138 H N 1.544 120.615 119.070 0.003 0.000 2.999 138 H HA -0.111 4.458 4.556 0.022 0.000 0.262 138 H C -0.321 175.006 175.328 -0.002 0.000 1.240 138 H CA 1.355 57.403 56.048 -0.001 0.000 1.115 138 H CB -1.434 28.326 29.762 -0.002 0.000 1.274 138 H HN 0.825 nan 8.280 nan 0.000 0.358 139 K N -0.917 119.522 120.400 0.065 0.000 2.498 139 K HA 0.355 4.689 4.320 0.022 0.000 0.254 139 K C 0.424 177.018 176.600 -0.012 0.000 0.933 139 K CA -0.289 56.027 56.287 0.049 0.000 0.806 139 K CB 1.991 34.532 32.500 0.069 0.000 1.301 139 K HN -0.039 nan 8.250 nan 0.000 0.432 140 T N 0.697 115.214 114.554 -0.063 0.000 2.985 140 T HA 0.028 4.392 4.350 0.022 0.000 0.266 140 T C -0.301 174.037 174.700 -0.602 0.000 1.076 140 T CA 1.277 63.181 62.100 -0.328 0.000 1.135 140 T CB -0.087 68.573 68.868 -0.348 0.000 0.890 140 T HN 0.389 nan 8.240 nan 0.000 0.480 141 Y N -1.686 118.685 120.300 0.118 0.000 2.644 141 Y HA 0.441 5.005 4.550 0.024 0.000 0.338 141 Y C 0.803 176.775 175.900 0.120 0.000 1.119 141 Y CA -1.315 56.892 58.100 0.177 0.000 1.060 141 Y CB 0.881 39.392 38.460 0.085 0.000 1.294 141 Y HN -0.264 nan 8.280 nan 0.000 0.472 142 L N 0.690 122.084 121.223 0.284 0.000 2.137 142 L HA -0.258 4.095 4.340 0.022 0.000 0.213 142 L C 1.509 178.436 176.870 0.096 0.000 1.085 142 L CA 1.840 56.755 54.840 0.125 0.000 0.760 142 L CB -0.145 41.963 42.059 0.082 0.000 0.893 142 L HN 0.650 nan 8.230 nan 0.000 0.434 143 N N -0.938 117.832 118.700 0.118 0.000 2.205 143 N HA 0.155 4.909 4.740 0.022 0.000 0.201 143 N C 0.424 175.984 175.510 0.083 0.000 1.128 143 N CA 0.872 53.968 53.050 0.077 0.000 0.867 143 N CB 1.119 39.639 38.487 0.056 0.000 0.996 143 N HN 0.380 nan 8.380 nan 0.000 0.503 144 G N 0.030 108.910 108.800 0.132 0.000 2.250 144 G HA2 -0.162 3.812 3.960 0.022 0.000 0.252 144 G HA3 -0.162 3.812 3.960 0.022 0.000 0.252 144 G C -0.908 174.105 174.900 0.189 0.000 1.325 144 G CA -0.131 45.028 45.100 0.099 0.000 1.091 144 G HN 0.130 nan 8.290 nan 0.000 0.476 145 D N 1.043 121.494 120.400 0.086 0.000 2.352 145 D HA 0.130 4.784 4.640 0.022 0.000 0.232 145 D C 0.098 176.625 176.300 0.379 0.000 1.055 145 D CA 0.892 55.008 54.000 0.195 0.000 0.891 145 D CB -0.058 40.766 40.800 0.039 0.000 0.897 145 D HN 0.304 nan 8.370 nan 0.000 0.529 146 H N -0.184 118.981 119.070 0.158 0.000 2.539 146 H HA 0.248 4.817 4.556 0.022 0.000 0.332 146 H C -0.152 175.052 175.328 -0.207 0.000 1.031 146 H CA -0.954 55.096 56.048 0.004 0.000 1.206 146 H CB 1.230 31.014 29.762 0.037 0.000 1.446 146 H HN -0.291 nan 8.280 nan 0.000 0.496 147 V N 4.821 124.490 119.914 -0.409 0.000 2.475 147 V HA -0.016 4.118 4.120 0.022 0.000 0.292 147 V C 0.565 176.499 176.094 -0.268 0.000 1.003 147 V CA 0.733 62.609 62.300 -0.706 0.000 1.120 147 V CB -0.404 30.849 31.823 -0.950 0.000 0.937 147 V HN 0.788 nan 8.190 nan 0.000 0.476 148 T N 4.086 118.520 114.554 -0.199 0.000 2.945 148 T HA 0.334 4.698 4.350 0.022 0.000 0.286 148 T C 1.119 175.803 174.700 -0.027 0.000 1.025 148 T CA 0.030 62.098 62.100 -0.054 0.000 1.039 148 T CB 1.306 70.137 68.868 -0.061 0.000 1.068 148 T HN 0.912 nan 8.240 nan 0.000 0.497 149 H N 0.059 119.179 119.070 0.083 0.000 2.422 149 H HA -0.002 4.569 4.556 0.023 0.000 0.298 149 H C -1.411 174.005 175.328 0.146 0.000 1.098 149 H CA 1.231 57.386 56.048 0.179 0.000 1.315 149 H CB -1.769 28.046 29.762 0.088 0.000 1.382 149 H HN 0.405 nan 8.280 nan 0.000 0.523 150 P HA -0.088 nan 4.420 nan 0.000 0.225 150 P C 0.852 178.138 177.300 -0.023 0.000 1.148 150 P CA 1.418 64.425 63.100 -0.155 0.000 0.779 150 P CB 0.134 31.709 31.700 -0.209 0.000 0.780 151 D N -1.227 119.138 120.400 -0.058 0.000 2.097 151 D HA -0.103 4.551 4.640 0.022 0.000 0.197 151 D C 1.572 177.825 176.300 -0.078 0.000 0.984 151 D CA 1.234 55.214 54.000 -0.033 0.000 0.826 151 D CB -0.559 40.098 40.800 -0.239 0.000 0.973 151 D HN 0.203 nan 8.370 nan 0.000 0.460 152 F N 0.481 120.482 119.950 0.086 0.000 2.365 152 F HA 0.019 4.559 4.527 0.022 0.000 0.300 152 F C 2.535 178.439 175.800 0.173 0.000 1.090 152 F CA 0.508 58.580 58.000 0.119 0.000 1.408 152 F CB -0.380 38.633 39.000 0.021 0.000 1.060 152 F HN -0.109 nan 8.300 nan 0.000 0.534 153 M N -0.794 118.951 119.600 0.242 0.000 2.123 153 M HA -0.155 4.339 4.480 0.022 0.000 0.263 153 M C 2.285 178.633 176.300 0.081 0.000 1.069 153 M CA 1.386 56.779 55.300 0.154 0.000 1.133 153 M CB -0.460 32.209 32.600 0.114 0.000 1.356 153 M HN 0.242 nan 8.290 nan 0.000 0.415 154 L N -0.497 120.737 121.223 0.019 0.000 2.046 154 L HA -0.214 4.139 4.340 0.022 0.000 0.208 154 L C 2.311 179.190 176.870 0.016 0.000 1.077 154 L CA 1.833 56.588 54.840 -0.142 0.000 0.747 154 L CB -0.932 40.920 42.059 -0.345 0.000 0.896 154 L HN 0.289 nan 8.230 nan 0.000 0.432 155 Y N 0.265 120.637 120.300 0.120 0.000 2.207 155 Y HA -0.300 4.263 4.550 0.022 0.000 0.287 155 Y C 2.297 178.275 175.900 0.131 0.000 1.156 155 Y CA 2.141 60.349 58.100 0.179 0.000 1.182 155 Y CB -0.416 38.135 38.460 0.151 0.000 0.979 155 Y HN 0.499 nan 8.280 nan 0.000 0.521 156 D N -0.223 120.252 120.400 0.125 0.000 2.097 156 D HA -0.165 4.488 4.640 0.022 0.000 0.197 156 D C 2.250 178.528 176.300 -0.035 0.000 0.984 156 D CA 1.552 55.576 54.000 0.041 0.000 0.826 156 D CB -0.417 40.460 40.800 0.128 0.000 0.973 156 D HN 0.415 nan 8.370 nan 0.000 0.460 157 A N 0.614 123.418 122.820 -0.026 0.000 1.849 157 A HA -0.179 4.155 4.320 0.022 0.000 0.217 157 A C 2.465 180.027 177.584 -0.038 0.000 1.202 157 A CA 1.754 53.774 52.037 -0.029 0.000 0.629 157 A CB -1.235 17.718 19.000 -0.079 0.000 0.834 157 A HN 0.379 nan 8.150 nan 0.000 0.447 158 L N -0.530 120.633 121.223 -0.099 0.000 1.991 158 L HA -0.336 4.017 4.340 0.022 0.000 0.221 158 L C 2.535 179.379 176.870 -0.044 0.000 1.079 158 L CA 2.258 57.047 54.840 -0.085 0.000 0.778 158 L CB -0.873 41.129 42.059 -0.095 0.000 0.893 158 L HN 0.631 nan 8.230 nan 0.000 0.437 159 D N -0.534 119.790 120.400 -0.126 0.000 2.158 159 D HA -0.174 4.480 4.640 0.022 0.000 0.197 159 D C 1.969 178.384 176.300 0.191 0.000 0.995 159 D CA 1.334 55.318 54.000 -0.028 0.000 0.846 159 D CB 0.081 40.797 40.800 -0.139 0.000 0.941 159 D HN 0.088 nan 8.370 nan 0.000 0.456 160 V N 0.256 120.253 119.914 0.139 0.000 2.307 160 V HA -0.183 3.951 4.120 0.022 0.000 0.245 160 V C 2.619 178.916 176.094 0.338 0.000 1.045 160 V CA 1.586 64.015 62.300 0.216 0.000 1.024 160 V CB -0.353 31.530 31.823 0.101 0.000 0.651 160 V HN 0.423 nan 8.190 nan 0.000 0.449 161 V N -2.054 117.996 119.914 0.226 0.000 3.305 161 V HA -0.051 4.082 4.120 0.022 0.000 0.269 161 V C 1.937 178.138 176.094 0.178 0.000 1.157 161 V CA 1.423 63.848 62.300 0.207 0.000 1.157 161 V CB -0.793 31.092 31.823 0.104 0.000 0.772 161 V HN 0.461 nan 8.190 nan 0.000 0.498 162 L N -1.597 119.734 121.223 0.180 0.000 2.240 162 L HA 0.035 4.388 4.340 0.022 0.000 0.211 162 L C 2.499 179.447 176.870 0.131 0.000 1.106 162 L CA 1.363 56.262 54.840 0.098 0.000 0.793 162 L CB -0.436 41.631 42.059 0.014 0.000 0.927 162 L HN 0.293 nan 8.230 nan 0.000 0.446 163 Y N -1.018 119.421 120.300 0.232 0.000 2.373 163 Y HA -0.174 4.389 4.550 0.022 0.000 0.293 163 Y C 2.554 178.676 175.900 0.371 0.000 1.129 163 Y CA 1.173 59.474 58.100 0.336 0.000 1.226 163 Y CB 0.017 38.755 38.460 0.463 0.000 1.000 163 Y HN 0.102 nan 8.280 nan 0.000 0.549 164 M N -0.676 119.185 119.600 0.434 0.000 2.236 164 M HA -0.060 4.433 4.480 0.022 0.000 0.266 164 M C -0.484 175.855 176.300 0.064 0.000 1.070 164 M CA 1.600 56.943 55.300 0.072 0.000 1.137 164 M CB 0.554 33.090 32.600 -0.105 0.000 1.378 164 M HN 0.047 nan 8.290 nan 0.000 0.426 165 D N -0.766 119.681 120.400 0.078 0.000 2.351 165 D HA 0.247 4.901 4.640 0.022 0.000 0.235 165 D C -2.427 173.894 176.300 0.035 0.000 1.331 165 D CA -1.396 52.624 54.000 0.033 0.000 0.959 165 D CB 1.102 41.896 40.800 -0.011 0.000 1.432 165 D HN -0.066 nan 8.370 nan 0.000 0.544 166 P HA -0.005 nan 4.420 nan 0.000 0.226 166 P C 1.211 178.515 177.300 0.007 0.000 1.146 166 P CA 0.939 64.044 63.100 0.008 0.000 0.773 166 P CB 0.119 31.814 31.700 -0.009 0.000 0.772 167 M N -2.001 117.603 119.600 0.006 0.000 2.465 167 M HA 0.016 4.510 4.480 0.022 0.000 0.249 167 M C 1.926 178.233 176.300 0.011 0.000 1.130 167 M CA 0.337 55.636 55.300 -0.001 0.000 1.067 167 M CB -0.478 32.114 32.600 -0.013 0.000 1.394 167 M HN 0.119 nan 8.290 nan 0.000 0.483 168 C N 0.354 119.672 119.300 0.030 0.000 2.403 168 C HA -0.103 4.370 4.460 0.022 0.000 0.282 168 C C 1.930 177.026 174.990 0.177 0.000 1.297 168 C CA 0.425 59.486 59.018 0.072 0.000 1.785 168 C CB -1.453 26.314 27.740 0.045 0.000 1.963 168 C HN 0.561 nan 8.230 nan 0.000 0.507 169 L N 0.946 122.254 121.223 0.142 0.000 2.611 169 L HA 0.130 4.483 4.340 0.022 0.000 0.229 169 L C 1.716 178.655 176.870 0.113 0.000 1.137 169 L CA 0.252 55.223 54.840 0.218 0.000 0.901 169 L CB -0.504 41.639 42.059 0.140 0.000 1.098 169 L HN 0.281 nan 8.230 nan 0.000 0.456 170 D N 1.369 121.776 120.400 0.011 0.000 2.117 170 D HA -0.131 4.523 4.640 0.022 0.000 0.198 170 D C 2.190 178.399 176.300 -0.152 0.000 0.982 170 D CA 1.370 55.339 54.000 -0.052 0.000 0.828 170 D CB 0.155 40.918 40.800 -0.061 0.000 0.967 170 D HN 0.271 nan 8.370 nan 0.000 0.464 171 A N -0.176 122.443 122.820 -0.335 0.000 2.216 171 A HA -0.039 4.295 4.320 0.022 0.000 0.214 171 A C 0.162 177.183 177.584 -0.938 0.000 1.160 171 A CA 0.460 52.092 52.037 -0.675 0.000 0.725 171 A CB -0.507 17.934 19.000 -0.932 0.000 0.784 171 A HN 0.120 nan 8.150 nan 0.000 0.472 172 F N -0.629 119.314 119.950 -0.011 0.000 2.660 172 F HA 0.307 4.848 4.527 0.023 0.000 0.352 172 F C -1.720 174.080 175.800 -0.000 0.000 1.257 172 F CA -2.369 55.627 58.000 -0.006 0.000 1.200 172 F CB 1.213 40.210 39.000 -0.004 0.000 1.473 172 F HN -0.011 nan 8.300 nan 0.000 0.561 173 P HA -0.225 nan 4.420 nan 0.000 0.218 173 P C 1.711 179.064 177.300 0.088 0.000 1.148 173 P CA 1.249 64.388 63.100 0.064 0.000 0.822 173 P CB 0.610 32.322 31.700 0.020 0.000 0.784 174 K N 0.844 121.306 120.400 0.104 0.000 2.026 174 K HA -0.076 4.258 4.320 0.022 0.000 0.208 174 K C 2.283 178.959 176.600 0.127 0.000 1.048 174 K CA 1.318 57.660 56.287 0.091 0.000 0.929 174 K CB -1.354 31.188 32.500 0.071 0.000 0.713 174 K HN 0.109 nan 8.250 nan 0.000 0.439 175 L N -0.061 121.244 121.223 0.137 0.000 2.201 175 L HA -0.111 4.242 4.340 0.022 0.000 0.212 175 L C 2.120 179.097 176.870 0.178 0.000 1.105 175 L CA 0.569 55.480 54.840 0.118 0.000 0.775 175 L CB -0.355 41.718 42.059 0.022 0.000 0.913 175 L HN -0.033 nan 8.230 nan 0.000 0.440 176 V N -0.980 119.023 119.914 0.147 0.000 2.548 176 V HA -0.230 3.903 4.120 0.022 0.000 0.249 176 V C 2.533 178.695 176.094 0.113 0.000 1.055 176 V CA 1.527 63.899 62.300 0.120 0.000 1.065 176 V CB -0.379 31.495 31.823 0.085 0.000 0.681 176 V HN 0.555 nan 8.190 nan 0.000 0.462 177 C N -0.374 118.989 119.300 0.106 0.000 2.476 177 C HA -0.093 4.380 4.460 0.022 0.000 0.278 177 C C 2.491 177.523 174.990 0.070 0.000 1.274 177 C CA 0.507 59.565 59.018 0.066 0.000 1.713 177 C CB -1.217 26.550 27.740 0.045 0.000 2.039 177 C HN 0.604 nan 8.230 nan 0.000 0.484 178 F N 2.593 122.538 119.950 -0.009 0.000 2.043 178 F HA -0.274 4.266 4.527 0.021 0.000 0.297 178 F C 2.536 178.359 175.800 0.038 0.000 1.118 178 F CA 2.484 60.473 58.000 -0.018 0.000 1.202 178 F CB -0.502 38.490 39.000 -0.013 0.000 0.965 178 F HN 0.150 nan 8.300 nan 0.000 0.482 179 K N 0.314 120.853 120.400 0.232 0.000 2.020 179 K HA -0.251 4.083 4.320 0.022 0.000 0.212 179 K C 2.162 178.828 176.600 0.110 0.000 1.050 179 K CA 1.876 58.309 56.287 0.243 0.000 0.929 179 K CB -0.149 32.499 32.500 0.246 0.000 0.714 179 K HN 0.142 nan 8.250 nan 0.000 0.443 180 K N 0.630 121.065 120.400 0.059 0.000 2.063 180 K HA -0.182 4.151 4.320 0.022 0.000 0.208 180 K C 2.249 178.819 176.600 -0.051 0.000 1.048 180 K CA 1.405 57.705 56.287 0.021 0.000 0.928 180 K CB -0.430 32.081 32.500 0.017 0.000 0.713 180 K HN 0.295 nan 8.250 nan 0.000 0.442 181 R N 0.800 121.230 120.500 -0.117 0.000 2.083 181 R HA -0.111 4.242 4.340 0.022 0.000 0.237 181 R C 2.245 178.422 176.300 -0.204 0.000 1.137 181 R CA 1.235 57.231 56.100 -0.173 0.000 0.951 181 R CB -0.101 30.040 30.300 -0.264 0.000 0.851 181 R HN 0.044 nan 8.270 nan 0.000 0.434 182 I N 1.495 121.858 120.570 -0.346 0.000 2.163 182 I HA -0.253 3.930 4.170 0.022 0.000 0.243 182 I C 1.966 177.919 176.117 -0.275 0.000 1.085 182 I CA 1.661 62.724 61.300 -0.396 0.000 1.347 182 I CB -1.284 36.345 38.000 -0.618 0.000 1.044 182 I HN 0.316 nan 8.210 nan 0.000 0.408 183 E N 1.092 121.168 120.200 -0.205 0.000 2.204 183 E HA -0.159 4.205 4.350 0.022 0.000 0.195 183 E C 2.289 178.857 176.600 -0.053 0.000 0.990 183 E CA 1.168 57.502 56.400 -0.111 0.000 0.821 183 E CB -0.155 29.549 29.700 0.007 0.000 0.750 183 E HN 0.515 nan 8.360 nan 0.000 0.477 184 A N 1.848 124.639 122.820 -0.049 0.000 1.902 184 A HA -0.109 4.224 4.320 0.022 0.000 0.217 184 A C 1.339 178.927 177.584 0.007 0.000 1.181 184 A CA 0.414 52.440 52.037 -0.018 0.000 0.623 184 A CB -0.691 18.296 19.000 -0.021 0.000 0.818 184 A HN 0.150 nan 8.150 nan 0.000 0.443 185 I N 0.858 121.437 120.570 0.015 0.000 3.045 185 I HA -0.090 4.093 4.170 0.022 0.000 0.306 185 I C -1.425 174.734 176.117 0.070 0.000 1.232 185 I CA -0.853 60.490 61.300 0.071 0.000 1.415 185 I CB -0.009 38.063 38.000 0.119 0.000 1.364 185 I HN 0.117 nan 8.210 nan 0.000 0.538 186 P HA -0.295 nan 4.420 nan 0.000 0.222 186 P C 1.268 178.600 177.300 0.053 0.000 1.159 186 P CA 1.694 64.822 63.100 0.045 0.000 0.920 186 P CB 0.127 31.847 31.700 0.033 0.000 0.793 187 Q N -1.374 118.466 119.800 0.068 0.000 2.020 187 Q HA -0.130 4.224 4.340 0.022 0.000 0.202 187 Q C 2.167 178.226 176.000 0.098 0.000 0.982 187 Q CA 1.285 57.128 55.803 0.066 0.000 0.838 187 Q CB -1.259 27.510 28.738 0.052 0.000 0.899 187 Q HN 0.175 nan 8.270 nan 0.000 0.423 188 I N 1.350 121.991 120.570 0.117 0.000 2.087 188 I HA -0.303 3.880 4.170 0.022 0.000 0.240 188 I C 1.999 178.179 176.117 0.105 0.000 1.054 188 I CA 1.782 63.154 61.300 0.120 0.000 1.311 188 I CB -1.368 36.670 38.000 0.064 0.000 1.024 188 I HN 0.305 nan 8.210 nan 0.000 0.402 189 D N 0.740 121.173 120.400 0.054 0.000 2.158 189 D HA -0.256 4.397 4.640 0.022 0.000 0.197 189 D C 2.215 178.536 176.300 0.035 0.000 0.995 189 D CA 1.459 55.474 54.000 0.025 0.000 0.846 189 D CB -0.099 40.712 40.800 0.018 0.000 0.941 189 D HN 0.351 nan 8.370 nan 0.000 0.456 190 K N -1.510 118.932 120.400 0.070 0.000 2.296 190 K HA -0.166 4.168 4.320 0.022 0.000 0.200 190 K C 1.986 178.667 176.600 0.135 0.000 1.048 190 K CA 0.455 56.789 56.287 0.078 0.000 0.966 190 K CB -0.178 32.367 32.500 0.074 0.000 0.754 190 K HN 0.133 nan 8.250 nan 0.000 0.466 191 Y N 1.296 121.603 120.300 0.012 0.000 2.130 191 Y HA -0.113 4.451 4.550 0.024 0.000 0.287 191 Y C 1.550 177.447 175.900 -0.006 0.000 1.124 191 Y CA 1.140 59.269 58.100 0.048 0.000 1.118 191 Y CB -0.478 38.031 38.460 0.083 0.000 0.994 191 Y HN -0.051 nan 8.280 nan 0.000 0.497 192 L N 0.648 121.756 121.223 -0.192 0.000 2.351 192 L HA -0.219 4.135 4.340 0.022 0.000 0.220 192 L C 1.978 178.579 176.870 -0.448 0.000 1.127 192 L CA 1.742 56.173 54.840 -0.682 0.000 0.786 192 L CB -0.699 41.075 42.059 -0.474 0.000 0.914 192 L HN 0.195 nan 8.230 nan 0.000 0.443 193 K N -1.330 118.965 120.400 -0.176 0.000 2.354 193 K HA 0.152 4.485 4.320 0.022 0.000 0.194 193 K C 1.064 177.648 176.600 -0.025 0.000 1.045 193 K CA 0.228 56.467 56.287 -0.080 0.000 1.026 193 K CB 0.357 32.837 32.500 -0.034 0.000 0.866 193 K HN 0.350 nan 8.250 nan 0.000 0.530 194 S N 0.484 116.179 115.700 -0.009 0.000 2.608 194 S HA -0.005 4.479 4.470 0.022 0.000 0.261 194 S C 1.209 175.835 174.600 0.042 0.000 1.314 194 S CA -0.211 58.014 58.200 0.041 0.000 0.992 194 S CB 1.404 64.673 63.200 0.115 0.000 0.935 194 S HN 0.202 nan 8.310 nan 0.000 0.564 195 S N 0.169 115.902 115.700 0.055 0.000 2.561 195 S HA 0.041 4.525 4.470 0.022 0.000 0.225 195 S C 1.110 175.745 174.600 0.059 0.000 0.977 195 S CA 0.085 58.318 58.200 0.055 0.000 0.926 195 S CB -0.464 62.762 63.200 0.043 0.000 0.769 195 S HN 0.752 nan 8.310 nan 0.000 0.533 196 K N -0.070 120.377 120.400 0.078 0.000 2.418 196 K HA 0.129 4.462 4.320 0.022 0.000 0.195 196 K C 0.063 176.680 176.600 0.027 0.000 1.035 196 K CA -0.129 56.225 56.287 0.112 0.000 1.003 196 K CB -0.074 32.580 32.500 0.256 0.000 0.793 196 K HN 0.479 nan 8.250 nan 0.000 0.494 197 Y N 1.813 121.936 120.300 -0.295 0.000 2.597 197 Y HA 0.024 4.587 4.550 0.022 0.000 0.336 197 Y C 0.062 175.877 175.900 -0.141 0.000 1.216 197 Y CA -0.144 57.677 58.100 -0.465 0.000 1.463 197 Y CB 0.381 38.570 38.460 -0.452 0.000 1.303 197 Y HN -0.083 nan 8.280 nan 0.000 0.576 198 I N 7.145 127.179 120.570 -0.893 0.000 2.555 198 I HA 0.263 4.447 4.170 0.022 0.000 0.275 198 I C 0.688 176.346 176.117 -0.765 0.000 1.082 198 I CA -0.311 60.656 61.300 -0.554 0.000 1.167 198 I CB 0.956 38.806 38.000 -0.250 0.000 1.312 198 I HN 0.858 nan 8.210 nan 0.000 0.493 199 A N 6.806 129.294 122.820 -0.554 0.000 2.015 199 A HA -0.038 4.295 4.320 0.022 0.000 0.219 199 A C 0.605 178.236 177.584 0.079 0.000 1.163 199 A CA 1.002 52.963 52.037 -0.127 0.000 0.646 199 A CB 0.271 19.435 19.000 0.275 0.000 0.806 199 A HN 0.739 nan 8.150 nan 0.000 0.448 200 W N -0.409 120.769 121.300 -0.204 0.000 3.248 200 W HA 0.385 5.059 4.660 0.023 0.000 0.311 200 W C -3.097 173.295 176.519 -0.211 0.000 1.258 200 W CA -1.477 55.729 57.345 -0.231 0.000 1.191 200 W CB 1.307 30.662 29.460 -0.175 0.000 1.389 200 W HN -0.083 nan 8.180 nan 0.000 0.561 201 P HA 0.159 nan 4.420 nan 0.000 0.276 201 P C 0.287 176.878 177.300 -1.182 0.000 1.261 201 P CA -0.140 62.098 63.100 -1.435 0.000 0.800 201 P CB 1.763 32.801 31.700 -1.102 0.000 1.066 202 L N -0.854 119.479 121.223 -1.483 0.000 2.121 202 L HA 0.041 4.395 4.340 0.022 0.000 0.200 202 L C 1.746 178.186 176.870 -0.717 0.000 1.077 202 L CA 1.766 56.026 54.840 -0.967 0.000 0.766 202 L CB -1.085 40.339 42.059 -1.058 0.000 0.931 202 L HN 0.350 nan 8.230 nan 0.000 0.452 203 Q N -0.662 118.650 119.800 -0.813 0.000 2.239 203 Q HA 0.400 4.753 4.340 0.022 0.000 0.193 203 Q C 0.169 175.779 176.000 -0.651 0.000 1.004 203 Q CA -0.290 55.159 55.803 -0.590 0.000 1.040 203 Q CB -0.228 28.066 28.738 -0.740 0.000 1.149 203 Q HN 0.209 nan 8.270 nan 0.000 0.535 204 G N -0.364 108.188 108.800 -0.413 0.000 2.636 204 G HA2 0.000 3.974 3.960 0.022 0.000 0.246 204 G HA3 0.000 3.974 3.960 0.022 0.000 0.246 204 G C 0.454 175.060 174.900 -0.490 0.000 1.216 204 G CA -0.473 44.261 45.100 -0.609 0.000 0.854 204 G HN 0.612 nan 8.290 nan 0.000 0.572 205 W N -0.106 121.048 121.300 -0.244 0.000 2.338 205 W HA -0.174 4.500 4.660 0.022 0.000 0.304 205 W C 2.567 179.009 176.519 -0.129 0.000 1.212 205 W CA 1.293 58.528 57.345 -0.183 0.000 1.264 205 W CB -0.440 28.931 29.460 -0.149 0.000 1.142 205 W HN 0.691 nan 8.180 nan 0.000 0.512 206 Q N 1.165 121.062 119.800 0.162 0.000 2.500 206 Q HA 0.025 4.378 4.340 0.022 0.000 0.213 206 Q C 0.925 176.960 176.000 0.059 0.000 0.974 206 Q CA 1.103 56.972 55.803 0.110 0.000 0.918 206 Q CB -1.132 27.675 28.738 0.114 0.000 0.980 206 Q HN 0.044 nan 8.270 nan 0.000 0.505 207 A N 1.351 124.117 122.820 -0.091 0.000 2.498 207 A HA 0.164 4.498 4.320 0.022 0.000 0.239 207 A C 0.987 178.392 177.584 -0.297 0.000 1.068 207 A CA 0.366 52.129 52.037 -0.457 0.000 0.766 207 A CB 0.312 18.682 19.000 -1.050 0.000 1.003 207 A HN 0.327 nan 8.150 nan 0.000 0.497 208 T N 1.585 115.977 114.554 -0.270 0.000 2.612 208 T HA -0.014 4.349 4.350 0.022 0.000 0.259 208 T C 0.577 175.153 174.700 -0.207 0.000 1.065 208 T CA 1.637 63.653 62.100 -0.140 0.000 1.167 208 T CB -0.319 68.521 68.868 -0.047 0.000 0.863 208 T HN 0.547 nan 8.240 nan 0.000 0.407 209 F N 0.880 120.431 119.950 -0.665 0.000 2.375 209 F HA 0.494 5.035 4.527 0.022 0.000 0.333 209 F C 1.336 176.809 175.800 -0.546 0.000 1.104 209 F CA -0.625 56.946 58.000 -0.715 0.000 1.149 209 F CB 0.350 38.434 39.000 -1.527 0.000 1.190 209 F HN 0.462 nan 8.300 nan 0.000 0.533 210 G N 3.022 110.998 108.800 -1.372 0.000 2.205 210 G HA2 -0.261 3.712 3.960 0.022 0.000 0.269 210 G HA3 -0.261 3.712 3.960 0.022 0.000 0.269 210 G C 0.574 174.828 174.900 -1.078 0.000 0.977 210 G CA 0.501 44.701 45.100 -1.500 0.000 0.652 210 G HN 1.281 nan 8.290 nan 0.000 0.539 211 G N -0.981 107.472 108.800 -0.577 0.000 2.543 211 G HA2 0.761 4.734 3.960 0.022 0.000 0.267 211 G HA3 0.761 4.734 3.960 0.022 0.000 0.267 211 G C 0.914 175.822 174.900 0.013 0.000 1.406 211 G CA 0.758 45.631 45.100 -0.379 0.000 1.048 211 G HN 2.001 nan 8.290 nan 0.000 0.548 212 G N -1.482 107.395 108.800 0.128 0.000 2.755 212 G HA2 -0.126 3.847 3.960 0.022 0.000 0.686 212 G HA3 -0.126 3.847 3.960 0.022 0.000 0.686 212 G C 0.191 175.323 174.900 0.386 0.000 1.427 212 G CA 0.337 45.594 45.100 0.262 0.000 0.873 212 G HN 0.514 nan 8.290 nan 0.000 0.580 213 D N 0.387 120.925 120.400 0.230 0.000 2.123 213 D HA 0.050 4.704 4.640 0.022 0.000 0.200 213 D C 1.052 177.241 176.300 -0.185 0.000 0.976 213 D CA 1.762 55.797 54.000 0.059 0.000 0.831 213 D CB 0.006 40.723 40.800 -0.137 0.000 0.974 213 D HN 0.672 nan 8.370 nan 0.000 0.469 214 H N -0.715 118.362 119.070 0.013 0.000 2.569 214 H HA 0.400 4.970 4.556 0.023 0.000 0.357 214 H C -2.228 172.639 175.328 -0.768 0.000 1.153 214 H CA -1.918 53.953 56.048 -0.295 0.000 1.193 214 H CB 1.412 31.078 29.762 -0.158 0.000 1.602 214 H HN -0.199 nan 8.280 nan 0.000 0.523 215 P HA 0.002 nan 4.420 nan 0.000 0.267 215 P C -2.142 174.811 177.300 -0.579 0.000 1.201 215 P CA -0.662 61.536 63.100 -1.504 0.000 0.775 215 P CB 0.109 31.236 31.700 -0.954 0.000 0.854 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 216 P CB 0.000 31.720 31.700 0.033 0.000 0.726