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 3m2l_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYFSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 D N 1.038 121.439 120.400 0.001 0.000 2.158 2 D HA -0.194 4.446 4.640 0.000 0.000 0.197 2 D C 2.184 178.485 176.300 0.003 0.000 0.995 2 D CA 2.143 56.144 54.000 0.002 0.000 0.846 2 D CB -0.210 40.589 40.800 -0.001 0.000 0.941 2 D HN 0.762 nan 8.370 nan 0.000 0.456 3 S N 0.634 116.335 115.700 0.002 0.000 2.447 3 S HA -0.135 4.335 4.470 0.000 0.000 0.233 3 S C 1.412 176.015 174.600 0.004 0.000 1.006 3 S CA 0.804 59.005 58.200 0.003 0.000 0.957 3 S CB -0.003 63.199 63.200 0.002 0.000 0.773 3 S HN 0.023 nan 8.310 nan 0.000 0.507 4 D N 2.132 122.535 120.400 0.005 0.000 2.269 4 D HA 0.038 4.678 4.640 0.000 0.000 0.208 4 D C 1.397 177.700 176.300 0.006 0.000 0.963 4 D CA 1.048 55.052 54.000 0.006 0.000 0.864 4 D CB -0.131 40.673 40.800 0.008 0.000 0.936 4 D HN 0.788 nan 8.370 nan 0.000 0.505 5 I N -2.796 117.777 120.570 0.006 0.000 3.762 5 I HA 0.263 4.433 4.170 0.000 0.000 0.333 5 I C -0.806 175.314 176.117 0.005 0.000 1.566 5 I CA -0.543 60.761 61.300 0.006 0.000 1.129 5 I CB -0.427 37.577 38.000 0.006 0.000 1.218 5 I HN -0.309 nan 8.210 nan 0.000 0.456 6 N N 1.460 120.163 118.700 0.004 0.000 2.735 6 N HA -0.162 4.578 4.740 0.000 0.000 0.248 6 N C -0.657 174.855 175.510 0.004 0.000 1.083 6 N CA 0.844 53.897 53.050 0.004 0.000 0.703 6 N CB -1.336 37.153 38.487 0.004 0.000 1.005 6 N HN 0.589 nan 8.380 nan 0.000 0.550 7 I N 0.074 120.646 120.570 0.003 0.000 2.530 7 I HA 0.224 4.394 4.170 0.000 0.000 0.297 7 I C 0.433 176.551 176.117 0.002 0.000 1.011 7 I CA -0.980 60.322 61.300 0.003 0.000 1.107 7 I CB 1.641 39.643 38.000 0.004 0.000 1.285 7 I HN -0.043 nan 8.210 nan 0.000 0.436 8 K N 3.476 123.877 120.400 0.002 0.000 2.484 8 K HA 0.087 4.407 4.320 0.000 0.000 0.280 8 K C -0.172 176.427 176.600 -0.001 0.000 1.013 8 K CA 0.079 56.366 56.287 0.000 0.000 1.029 8 K CB 0.081 32.581 32.500 0.001 0.000 0.902 8 K HN 0.528 nan 8.250 nan 0.000 0.481 9 T N 1.903 116.456 114.554 -0.002 0.000 2.905 9 T HA 0.068 4.418 4.350 0.000 0.000 0.299 9 T C 1.435 176.132 174.700 -0.006 0.000 1.024 9 T CA 1.048 63.145 62.100 -0.005 0.000 1.151 9 T CB 0.495 69.360 68.868 -0.005 0.000 0.987 9 T HN 0.891 nan 8.240 nan 0.000 0.535 10 G N 3.019 111.813 108.800 -0.009 0.000 2.267 10 G HA2 -0.359 3.602 3.960 0.000 0.000 0.257 10 G HA3 -0.359 3.602 3.960 0.000 0.000 0.257 10 G C 1.246 176.140 174.900 -0.009 0.000 0.998 10 G CA 0.601 45.694 45.100 -0.012 0.000 0.620 10 G HN 0.750 nan 8.290 nan 0.000 0.529 11 T N 0.440 114.991 114.554 -0.005 0.000 2.721 11 T HA -0.137 4.213 4.350 0.000 0.000 0.268 11 T C 2.169 176.868 174.700 -0.002 0.000 1.038 11 T CA 2.243 64.342 62.100 -0.002 0.000 1.145 11 T CB -0.330 68.539 68.868 0.001 0.000 0.858 11 T HN 0.461 nan 8.240 nan 0.000 0.459 12 T N 1.292 115.843 114.554 -0.004 0.000 3.081 12 T HA 0.053 4.403 4.350 0.000 0.000 0.250 12 T C 0.336 175.025 174.700 -0.018 0.000 1.100 12 T CA -0.047 62.051 62.100 -0.004 0.000 1.038 12 T CB -0.034 68.835 68.868 0.000 0.000 0.962 12 T HN 0.335 nan 8.240 nan 0.000 0.516 13 D N 1.044 121.428 120.400 -0.027 0.000 2.339 13 D HA 0.271 4.911 4.640 0.000 0.000 0.245 13 D C 0.199 176.461 176.300 -0.064 0.000 1.115 13 D CA -0.140 53.833 54.000 -0.046 0.000 0.917 13 D CB 1.120 41.896 40.800 -0.039 0.000 1.192 13 D HN 0.243 nan 8.370 nan 0.000 0.428 14 I N -0.202 120.304 120.570 -0.107 0.000 2.577 14 I HA 0.364 4.534 4.170 0.000 0.000 0.300 14 I C 1.542 177.615 176.117 -0.073 0.000 0.990 14 I CA 0.069 61.283 61.300 -0.143 0.000 1.283 14 I CB 1.455 39.275 38.000 -0.299 0.000 1.411 14 I HN 0.655 nan 8.210 nan 0.000 0.515 15 G N 2.832 111.607 108.800 -0.042 0.000 2.278 15 G HA2 -0.239 3.722 3.960 0.000 0.000 0.210 15 G HA3 -0.239 3.722 3.960 0.000 0.000 0.210 15 G C 0.279 175.183 174.900 0.006 0.000 1.000 15 G CA -0.001 45.095 45.100 -0.006 0.000 0.635 15 G HN 0.789 nan 8.290 nan 0.000 0.495 16 S N 0.207 115.907 115.700 0.001 0.000 2.568 16 S HA 0.356 4.827 4.470 0.000 0.000 0.282 16 S C 0.782 175.391 174.600 0.015 0.000 1.338 16 S CA 0.949 59.154 58.200 0.007 0.000 1.045 16 S CB 0.957 64.160 63.200 0.004 0.000 0.873 16 S HN 1.340 nan 8.310 nan 0.000 0.516 17 N N 0.637 119.347 118.700 0.016 0.000 2.725 17 N HA -0.169 4.572 4.740 0.000 0.000 0.251 17 N C -1.178 174.347 175.510 0.026 0.000 1.031 17 N CA 0.903 53.964 53.050 0.019 0.000 0.720 17 N CB -1.069 37.429 38.487 0.018 0.000 0.930 17 N HN 0.814 nan 8.380 nan 0.000 0.543 18 T N 0.541 115.112 114.554 0.030 0.000 2.921 18 T HA 0.221 4.571 4.350 0.000 0.000 0.297 18 T C -0.360 174.366 174.700 0.042 0.000 1.013 18 T CA -0.372 61.752 62.100 0.040 0.000 0.990 18 T CB 1.813 70.710 68.868 0.048 0.000 1.023 18 T HN -0.006 nan 8.240 nan 0.000 0.447 19 T N 3.026 117.607 114.554 0.045 0.000 2.729 19 T HA 0.390 4.740 4.350 0.000 0.000 0.296 19 T C 0.302 175.038 174.700 0.061 0.000 0.928 19 T CA -0.370 61.756 62.100 0.043 0.000 1.045 19 T CB 0.254 69.143 68.868 0.035 0.000 0.902 19 T HN 0.330 nan 8.240 nan 0.000 0.500 20 V N 5.435 125.387 119.914 0.062 0.000 2.465 20 V HA 0.355 4.475 4.120 0.000 0.000 0.279 20 V C 0.289 176.430 176.094 0.078 0.000 1.045 20 V CA -0.795 61.555 62.300 0.084 0.000 0.938 20 V CB 1.183 33.049 31.823 0.072 0.000 0.986 20 V HN 0.610 nan 8.190 nan 0.000 0.467 21 K N 3.644 124.119 120.400 0.125 0.000 2.235 21 K HA 0.564 4.884 4.320 0.000 0.000 0.266 21 K C 0.082 176.743 176.600 0.101 0.000 0.980 21 K CA -0.241 56.113 56.287 0.112 0.000 0.849 21 K CB 1.847 34.424 32.500 0.128 0.000 1.098 21 K HN 0.953 nan 8.250 nan 0.000 0.445 22 T N -1.321 113.175 114.554 -0.096 0.000 2.926 22 T HA 0.885 5.235 4.350 0.000 0.000 0.289 22 T C 0.167 174.408 174.700 -0.766 0.000 1.054 22 T CA -0.977 60.844 62.100 -0.464 0.000 1.015 22 T CB 2.290 70.902 68.868 -0.427 0.000 1.167 22 T HN 0.505 nan 8.240 nan 0.000 0.526 23 G N -0.236 107.654 108.800 -1.516 0.000 2.673 23 G HA2 0.529 4.489 3.960 0.000 0.000 0.292 23 G HA3 0.529 4.489 3.960 0.000 0.000 0.292 23 G C -2.308 172.060 174.900 -0.885 0.000 1.450 23 G CA -0.739 43.633 45.100 -1.213 0.000 0.837 23 G HN 0.876 nan 8.290 nan 0.000 0.505 24 D N -0.692 119.534 120.400 -0.290 0.000 2.646 24 D HA 0.672 5.312 4.640 0.000 0.000 0.245 24 D C -1.036 175.295 176.300 0.052 0.000 1.099 24 D CA -0.378 53.586 54.000 -0.059 0.000 0.849 24 D CB 1.863 42.684 40.800 0.036 0.000 1.448 24 D HN 0.178 nan 8.370 nan 0.000 0.489 25 L N 3.807 125.085 121.223 0.092 0.000 2.446 25 L HA 0.456 4.797 4.340 0.000 0.000 0.268 25 L C -1.121 175.803 176.870 0.091 0.000 0.975 25 L CA -0.864 54.057 54.840 0.135 0.000 0.848 25 L CB 1.657 43.858 42.059 0.237 0.000 1.225 25 L HN 0.288 nan 8.230 nan 0.000 0.410 26 V N 2.378 122.330 119.914 0.063 0.000 2.459 26 V HA 0.774 4.894 4.120 0.000 0.000 0.295 26 V C -0.051 176.058 176.094 0.025 0.000 1.029 26 V CA -0.372 61.932 62.300 0.007 0.000 0.874 26 V CB 2.100 33.949 31.823 0.043 0.000 0.985 26 V HN 0.780 nan 8.190 nan 0.000 0.438 27 T N 4.251 118.793 114.554 -0.021 0.000 2.928 27 T HA 0.415 4.765 4.350 0.000 0.000 0.296 27 T C -1.305 173.433 174.700 0.063 0.000 1.000 27 T CA -0.370 61.737 62.100 0.012 0.000 0.989 27 T CB 1.101 69.944 68.868 -0.042 0.000 1.005 27 T HN 0.565 nan 8.240 nan 0.000 0.442 28 Y N 2.991 123.294 120.300 0.005 0.000 2.331 28 Y HA 0.424 4.974 4.550 0.000 0.000 0.338 28 Y C -0.360 175.548 175.900 0.014 0.000 0.976 28 Y CA -0.769 57.356 58.100 0.043 0.000 1.137 28 Y CB 0.846 39.360 38.460 0.091 0.000 1.172 28 Y HN 0.503 nan 8.280 nan 0.000 0.478 29 D N 6.675 126.708 120.400 -0.611 0.000 2.467 29 D HA 0.088 4.728 4.640 0.000 0.000 0.220 29 D C 0.712 176.532 176.300 -0.800 0.000 1.103 29 D CA -0.074 53.625 54.000 -0.502 0.000 0.886 29 D CB 1.145 41.788 40.800 -0.262 0.000 1.025 29 D HN 0.798 nan 8.370 nan 0.000 0.514 30 K N 2.947 122.924 120.400 -0.706 0.000 2.057 30 K HA -0.187 4.133 4.320 0.000 0.000 0.207 30 K C 1.529 178.010 176.600 -0.198 0.000 1.049 30 K CA 1.138 57.162 56.287 -0.438 0.000 0.931 30 K CB 0.177 32.646 32.500 -0.052 0.000 0.714 30 K HN 0.428 nan 8.250 nan 0.000 0.440 31 E N 0.042 120.152 120.200 -0.149 0.000 2.110 31 E HA -0.164 4.186 4.350 0.000 0.000 0.193 31 E C 1.002 177.552 176.600 -0.084 0.000 0.988 31 E CA 1.057 57.404 56.400 -0.088 0.000 0.804 31 E CB 0.152 29.811 29.700 -0.069 0.000 0.745 31 E HN 0.336 nan 8.360 nan 0.000 0.458 32 N N -0.470 118.167 118.700 -0.105 0.000 2.270 32 N HA 0.044 4.784 4.740 0.000 0.000 0.198 32 N C 0.228 175.721 175.510 -0.030 0.000 1.117 32 N CA 0.797 53.814 53.050 -0.055 0.000 0.845 32 N CB 1.173 39.643 38.487 -0.028 0.000 0.980 32 N HN 0.225 nan 8.380 nan 0.000 0.486 33 G N 1.761 110.518 108.800 -0.072 0.000 2.366 33 G HA2 -0.286 3.674 3.960 0.000 0.000 0.299 33 G HA3 -0.286 3.674 3.960 0.000 0.000 0.299 33 G C -0.176 174.788 174.900 0.107 0.000 1.020 33 G CA 0.259 45.382 45.100 0.037 0.000 1.026 33 G HN 0.243 nan 8.290 nan 0.000 0.512 34 M N 0.418 120.008 119.600 -0.017 0.000 2.197 34 M HA 0.279 4.759 4.480 0.000 0.000 0.301 34 M C -0.094 176.327 176.300 0.201 0.000 0.987 34 M CA -0.681 54.692 55.300 0.122 0.000 0.921 34 M CB 2.047 34.702 32.600 0.091 0.000 1.569 34 M HN 0.363 nan 8.290 nan 0.000 0.431 35 H N 4.712 123.931 119.070 0.248 0.000 2.690 35 H HA 0.341 4.898 4.556 0.000 0.000 0.289 35 H C -1.183 174.185 175.328 0.066 0.000 1.089 35 H CA -0.278 55.921 56.048 0.251 0.000 1.299 35 H CB 0.751 30.610 29.762 0.161 0.000 1.405 35 H HN 0.618 nan 8.280 nan 0.000 0.463 36 K N 5.124 125.339 120.400 -0.308 0.000 2.265 36 K HA 0.240 4.560 4.320 0.000 0.000 0.267 36 K C -0.362 176.001 176.600 -0.395 0.000 0.994 36 K CA -0.902 55.087 56.287 -0.497 0.000 0.860 36 K CB 1.876 33.964 32.500 -0.686 0.000 1.099 36 K HN 0.353 nan 8.250 nan 0.000 0.448 37 K N 3.306 123.539 120.400 -0.280 0.000 2.397 37 K HA 0.340 4.661 4.320 0.000 0.000 0.253 37 K C -1.417 175.171 176.600 -0.020 0.000 0.932 37 K CA -0.691 55.505 56.287 -0.152 0.000 0.795 37 K CB 1.951 34.350 32.500 -0.168 0.000 1.159 37 K HN 0.360 nan 8.250 nan 0.000 0.424 38 V N 5.430 125.347 119.914 0.005 0.000 2.459 38 V HA 0.451 4.571 4.120 0.000 0.000 0.295 38 V C -0.772 175.370 176.094 0.081 0.000 1.029 38 V CA -0.857 61.446 62.300 0.004 0.000 0.874 38 V CB 1.184 32.901 31.823 -0.177 0.000 0.985 38 V HN 0.666 nan 8.190 nan 0.000 0.438 39 F N 7.843 127.768 119.950 -0.041 0.000 2.427 39 F HA 0.695 5.223 4.527 0.000 0.000 0.348 39 F C -0.526 175.248 175.800 -0.044 0.000 1.125 39 F CA -0.837 57.116 58.000 -0.079 0.000 0.989 39 F CB 0.847 39.794 39.000 -0.090 0.000 1.165 39 F HN 0.582 nan 8.300 nan 0.000 0.442 40 Y N 1.957 121.872 120.300 -0.641 0.000 2.567 40 Y HA 0.863 5.413 4.550 0.000 0.000 0.333 40 Y C -1.082 174.459 175.900 -0.599 0.000 1.106 40 Y CA -1.464 56.333 58.100 -0.504 0.000 1.157 40 Y CB 1.708 39.919 38.460 -0.414 0.000 1.277 40 Y HN 0.389 nan 8.280 nan 0.000 0.490 41 S N 1.801 117.399 115.700 -0.171 0.000 2.689 41 S HA 0.413 4.884 4.470 0.000 0.000 0.274 41 S C -1.655 172.891 174.600 -0.089 0.000 1.176 41 S CA -0.659 57.472 58.200 -0.114 0.000 1.014 41 S CB 0.291 63.458 63.200 -0.055 0.000 1.071 41 S HN 0.546 nan 8.310 nan 0.000 0.478 42 F N 2.819 122.817 119.950 0.081 0.000 2.411 42 F HA 0.549 5.076 4.527 0.000 0.000 0.350 42 F C 0.312 176.166 175.800 0.090 0.000 1.114 42 F CA -0.494 57.555 58.000 0.082 0.000 1.135 42 F CB 0.742 39.781 39.000 0.065 0.000 1.120 42 F HN 0.378 nan 8.300 nan 0.000 0.495 43 I N 3.310 124.039 120.570 0.265 0.000 2.448 43 I HA 0.166 4.336 4.170 0.000 0.000 0.281 43 I C -0.899 175.349 176.117 0.220 0.000 1.027 43 I CA -0.499 60.915 61.300 0.189 0.000 1.111 43 I CB 1.428 39.495 38.000 0.112 0.000 1.236 43 I HN 0.398 nan 8.210 nan 0.000 0.452 44 D N 5.559 126.079 120.400 0.199 0.000 2.540 44 D HA 0.071 4.712 4.640 0.000 0.000 0.251 44 D C -0.378 176.000 176.300 0.130 0.000 1.159 44 D CA -0.257 53.853 54.000 0.182 0.000 0.974 44 D CB 0.413 41.316 40.800 0.171 0.000 0.996 44 D HN 0.297 nan 8.370 nan 0.000 0.512 45 D N 2.222 122.700 120.400 0.130 0.000 2.352 45 D HA 0.021 4.662 4.640 0.000 0.000 0.245 45 D C 0.946 177.316 176.300 0.116 0.000 1.224 45 D CA -0.270 53.792 54.000 0.102 0.000 0.879 45 D CB 0.942 41.786 40.800 0.072 0.000 1.057 45 D HN 0.041 nan 8.370 nan 0.000 0.491 46 K N 2.758 123.208 120.400 0.082 0.000 2.442 46 K HA -0.070 4.250 4.320 0.000 0.000 0.199 46 K C 0.585 177.225 176.600 0.067 0.000 1.044 46 K CA 0.427 56.754 56.287 0.067 0.000 0.941 46 K CB 0.056 32.585 32.500 0.047 0.000 0.759 46 K HN 0.421 nan 8.250 nan 0.000 0.472 47 N N 0.264 119.014 118.700 0.083 0.000 2.230 47 N HA -0.048 4.692 4.740 0.000 0.000 0.202 47 N C -0.379 175.210 175.510 0.132 0.000 1.119 47 N CA 0.103 53.200 53.050 0.079 0.000 0.851 47 N CB 0.190 38.713 38.487 0.060 0.000 0.990 47 N HN 0.220 nan 8.380 nan 0.000 0.497 48 H N 0.959 120.039 119.070 0.016 0.000 2.492 48 H HA 0.229 4.785 4.556 0.000 0.000 0.345 48 H C 1.124 176.456 175.328 0.007 0.000 1.136 48 H CA -0.767 55.290 56.048 0.014 0.000 1.202 48 H CB 0.877 30.653 29.762 0.023 0.000 1.524 48 H HN -0.024 nan 8.280 nan 0.000 0.506 49 N N 3.182 121.681 118.700 -0.334 0.000 2.609 49 N HA -0.061 4.679 4.740 0.000 0.000 0.190 49 N C -0.594 174.774 175.510 -0.236 0.000 1.157 49 N CA 0.645 53.549 53.050 -0.244 0.000 0.918 49 N CB 0.182 38.535 38.487 -0.222 0.000 0.978 49 N HN 0.479 nan 8.380 nan 0.000 0.448 50 K N -0.624 119.613 120.400 -0.271 0.000 2.555 50 K HA 0.313 4.634 4.320 0.000 0.000 0.279 50 K C -0.921 175.703 176.600 0.040 0.000 0.986 50 K CA -0.787 55.422 56.287 -0.130 0.000 0.880 50 K CB 2.179 34.580 32.500 -0.164 0.000 1.474 50 K HN -0.122 nan 8.250 nan 0.000 0.433 51 K N 1.383 121.789 120.400 0.010 0.000 2.185 51 K HA 0.423 4.743 4.320 0.000 0.000 0.271 51 K C -0.491 176.244 176.600 0.226 0.000 1.013 51 K CA -0.286 56.091 56.287 0.150 0.000 0.943 51 K CB 0.573 33.165 32.500 0.153 0.000 0.998 51 K HN 0.296 nan 8.250 nan 0.000 0.468 52 L N 2.654 124.095 121.223 0.363 0.000 2.370 52 L HA 0.537 4.877 4.340 0.000 0.000 0.266 52 L C -1.260 175.816 176.870 0.343 0.000 1.002 52 L CA -1.270 53.771 54.840 0.335 0.000 0.818 52 L CB 1.657 43.836 42.059 0.200 0.000 1.325 52 L HN 0.405 nan 8.230 nan 0.000 0.418 53 L N 2.810 124.162 121.223 0.215 0.000 2.439 53 L HA 0.598 4.939 4.340 0.000 0.000 0.270 53 L C -1.199 175.619 176.870 -0.087 0.000 0.972 53 L CA -0.308 54.419 54.840 -0.188 0.000 0.836 53 L CB 2.020 43.746 42.059 -0.556 0.000 1.255 53 L HN 0.228 nan 8.230 nan 0.000 0.404 54 V N 6.620 126.470 119.914 -0.107 0.000 2.370 54 V HA 0.492 4.612 4.120 0.000 0.000 0.283 54 V C 0.085 176.166 176.094 -0.022 0.000 1.023 54 V CA -0.329 61.968 62.300 -0.006 0.000 0.857 54 V CB 1.381 33.228 31.823 0.040 0.000 0.985 54 V HN 0.600 nan 8.190 nan 0.000 0.443 55 I N 5.771 126.356 120.570 0.025 0.000 2.362 55 I HA 0.511 4.681 4.170 0.000 0.000 0.289 55 I C 0.154 176.334 176.117 0.105 0.000 0.994 55 I CA -0.500 60.817 61.300 0.029 0.000 1.158 55 I CB 1.340 39.338 38.000 -0.003 0.000 1.315 55 I HN 0.456 nan 8.210 nan 0.000 0.451 56 R N 4.127 124.704 120.500 0.129 0.000 2.265 56 R HA 0.362 4.702 4.340 0.000 0.000 0.328 56 R C -0.455 175.902 176.300 0.093 0.000 0.969 56 R CA -0.588 55.588 56.100 0.127 0.000 0.832 56 R CB 1.620 32.026 30.300 0.175 0.000 1.139 56 R HN 0.599 nan 8.270 nan 0.000 0.457 57 T N 0.671 115.266 114.554 0.069 0.000 2.738 57 T HA 0.388 4.738 4.350 0.000 0.000 0.298 57 T C 0.163 174.847 174.700 -0.027 0.000 0.962 57 T CA -0.684 61.482 62.100 0.110 0.000 0.972 57 T CB 1.399 70.399 68.868 0.220 0.000 0.928 57 T HN 0.421 nan 8.240 nan 0.000 0.474 58 K N 1.964 122.373 120.400 0.014 0.000 2.041 58 K HA 0.821 5.141 4.320 0.000 0.000 0.277 58 K C 0.894 177.485 176.600 -0.016 0.000 0.965 58 K CA -0.692 55.530 56.287 -0.108 0.000 1.138 58 K CB 0.115 32.543 32.500 -0.120 0.000 3.194 58 K HN 0.865 nan 8.250 nan 0.000 1.085 59 G N 0.398 109.166 108.800 -0.053 0.000 2.593 59 G HA2 -0.201 3.759 3.960 0.000 0.000 0.237 59 G HA3 -0.201 3.759 3.960 0.000 0.000 0.237 59 G C -0.560 174.355 174.900 0.026 0.000 1.312 59 G CA -0.021 45.097 45.100 0.030 0.000 0.896 59 G HN 0.772 nan 8.290 nan 0.000 0.574 60 T N -1.483 113.151 114.554 0.133 0.000 3.193 60 T HA 0.568 4.918 4.350 0.000 0.000 0.332 60 T C -0.582 174.208 174.700 0.149 0.000 1.208 60 T CA -0.197 61.916 62.100 0.021 0.000 1.080 60 T CB 0.912 69.740 68.868 -0.066 0.000 1.180 60 T HN 1.095 nan 8.240 nan 0.000 0.469 61 I N 4.201 124.855 120.570 0.140 0.000 2.312 61 I HA 0.529 4.699 4.170 0.000 0.000 0.291 61 I C 1.267 177.540 176.117 0.261 0.000 1.031 61 I CA -0.786 60.683 61.300 0.281 0.000 1.293 61 I CB 1.123 39.390 38.000 0.446 0.000 1.403 61 I HN 0.920 nan 8.210 nan 0.000 0.484 62 A N 4.869 127.838 122.820 0.248 0.000 2.520 62 A HA 0.328 4.648 4.320 0.000 0.000 0.235 62 A C 1.395 179.170 177.584 0.318 0.000 1.065 62 A CA 0.429 52.597 52.037 0.218 0.000 0.764 62 A CB 0.211 19.316 19.000 0.175 0.000 1.002 62 A HN 0.961 nan 8.150 nan 0.000 0.502 63 G N -0.782 108.198 108.800 0.300 0.000 2.404 63 G HA2 0.106 4.067 3.960 0.000 0.000 0.214 63 G HA3 0.106 4.067 3.960 0.000 0.000 0.214 63 G C 0.589 175.634 174.900 0.242 0.000 1.189 63 G CA 0.780 46.108 45.100 0.381 0.000 0.789 63 G HN 0.978 nan 8.290 nan 0.000 0.533 64 Q N -1.852 118.058 119.800 0.182 0.000 2.506 64 Q HA -0.227 4.113 4.340 0.000 0.000 0.268 64 Q C -0.412 175.660 176.000 0.120 0.000 1.002 64 Q CA 0.154 56.024 55.803 0.111 0.000 1.052 64 Q CB -2.068 26.694 28.738 0.041 0.000 1.383 64 Q HN 0.648 nan 8.270 nan 0.000 0.537 65 Y N 2.221 122.540 120.300 0.032 0.000 2.632 65 Y HA 0.129 4.679 4.550 0.000 0.000 0.329 65 Y C 0.470 176.340 175.900 -0.049 0.000 1.174 65 Y CA 0.935 59.032 58.100 -0.005 0.000 1.469 65 Y CB 0.359 38.798 38.460 -0.035 0.000 1.242 65 Y HN 0.206 nan 8.280 nan 0.000 0.540 66 R N 3.425 123.763 120.500 -0.270 0.000 2.664 66 R HA 0.502 4.843 4.340 0.000 0.000 0.260 66 R C -2.395 173.749 176.300 -0.260 0.000 1.062 66 R CA -1.012 54.964 56.100 -0.206 0.000 0.902 66 R CB 0.494 30.757 30.300 -0.061 0.000 1.258 66 R HN 0.368 nan 8.270 nan 0.000 0.465 67 V N 4.586 124.352 119.914 -0.248 0.000 2.276 67 V HA 0.066 4.186 4.120 0.000 0.000 0.249 67 V C 0.354 176.400 176.094 -0.079 0.000 1.160 67 V CA -0.182 61.952 62.300 -0.276 0.000 1.042 67 V CB -0.873 30.818 31.823 -0.219 0.000 1.224 67 V HN 0.786 nan 8.190 nan 0.000 0.496 68 Y N 2.181 122.383 120.300 -0.163 0.000 2.490 68 Y HA 0.346 4.897 4.550 0.000 0.000 0.285 68 Y C 1.149 177.030 175.900 -0.031 0.000 1.117 68 Y CA -0.066 57.974 58.100 -0.101 0.000 1.262 68 Y CB 0.148 38.520 38.460 -0.147 0.000 1.043 68 Y HN 0.445 nan 8.280 nan 0.000 0.553 69 S N 0.827 115.970 115.700 -0.930 0.000 2.454 69 S HA 0.439 4.909 4.470 0.000 0.000 0.306 69 S C -1.087 173.364 174.600 -0.248 0.000 1.100 69 S CA -0.616 57.167 58.200 -0.694 0.000 1.087 69 S CB 1.012 63.636 63.200 -0.959 0.000 1.019 69 S HN 0.483 nan 8.310 nan 0.000 0.480 70 E N 3.555 123.681 120.200 -0.123 0.000 2.502 70 E HA 0.213 4.563 4.350 0.000 0.000 0.261 70 E C -1.231 175.370 176.600 0.002 0.000 0.974 70 E CA -0.169 56.220 56.400 -0.018 0.000 0.795 70 E CB 0.707 30.407 29.700 -0.000 0.000 1.385 70 E HN 0.695 nan 8.360 nan 0.000 0.400 71 E N 3.165 123.382 120.200 0.028 0.000 2.597 71 E HA 0.396 4.746 4.350 0.000 0.000 0.235 71 E C 0.148 176.783 176.600 0.058 0.000 1.155 71 E CA -0.213 56.209 56.400 0.037 0.000 1.199 71 E CB 1.088 30.812 29.700 0.039 0.000 1.409 71 E HN 0.778 nan 8.360 nan 0.000 0.453 72 G N 0.854 109.686 108.800 0.052 0.000 2.655 72 G HA2 -0.177 3.784 3.960 0.000 0.000 0.680 72 G HA3 -0.177 3.784 3.960 0.000 0.000 0.680 72 G C 0.441 175.387 174.900 0.076 0.000 1.302 72 G CA -0.484 44.650 45.100 0.057 0.000 0.872 72 G HN 0.371 nan 8.290 nan 0.000 0.540 73 A N -0.674 122.187 122.820 0.067 0.000 2.208 73 A HA 0.255 4.575 4.320 0.000 0.000 0.209 73 A C 1.683 179.358 177.584 0.151 0.000 1.161 73 A CA 1.625 53.711 52.037 0.081 0.000 0.782 73 A CB -0.259 18.755 19.000 0.023 0.000 0.816 73 A HN 0.656 nan 8.150 nan 0.000 0.477 74 N N -1.009 117.787 118.700 0.161 0.000 2.205 74 N HA 0.106 4.846 4.740 0.000 0.000 0.201 74 N C -0.558 175.170 175.510 0.364 0.000 1.128 74 N CA 0.132 53.333 53.050 0.252 0.000 0.867 74 N CB 0.437 39.034 38.487 0.184 0.000 0.996 74 N HN 0.256 nan 8.380 nan 0.000 0.503 75 K N 0.409 120.970 120.400 0.268 0.000 2.464 75 K HA 0.471 4.791 4.320 0.000 0.000 0.253 75 K C -1.370 175.344 176.600 0.189 0.000 0.933 75 K CA -0.500 55.934 56.287 0.245 0.000 0.801 75 K CB 2.690 35.295 32.500 0.175 0.000 1.271 75 K HN -0.186 nan 8.250 nan 0.000 0.430 76 S N 0.210 116.034 115.700 0.207 0.000 2.558 76 S HA 0.673 5.144 4.470 0.000 0.000 0.277 76 S C -1.588 173.200 174.600 0.313 0.000 1.143 76 S CA -0.623 57.711 58.200 0.224 0.000 0.865 76 S CB 1.591 64.989 63.200 0.329 0.000 1.102 76 S HN 0.764 nan 8.310 nan 0.000 0.454 77 G N 1.511 110.370 108.800 0.099 0.000 2.542 77 G HA2 0.670 4.630 3.960 0.000 0.000 0.311 77 G HA3 0.670 4.630 3.960 0.000 0.000 0.311 77 G C -1.754 173.097 174.900 -0.081 0.000 1.298 77 G CA -0.593 44.559 45.100 0.086 0.000 0.973 77 G HN 0.832 nan 8.290 nan 0.000 0.487 78 L N 2.128 123.366 121.223 0.025 0.000 2.325 78 L HA 0.852 5.192 4.340 0.000 0.000 0.281 78 L C 0.194 177.228 176.870 0.274 0.000 1.004 78 L CA -0.669 54.070 54.840 -0.169 0.000 0.823 78 L CB 1.585 43.217 42.059 -0.711 0.000 1.236 78 L HN 0.703 nan 8.230 nan 0.000 0.415 79 A N 6.064 128.979 122.820 0.158 0.000 2.290 79 A HA 0.797 5.117 4.320 0.000 0.000 0.310 79 A C -1.176 176.456 177.584 0.080 0.000 1.202 79 A CA -0.469 51.615 52.037 0.079 0.000 0.837 79 A CB 0.373 19.073 19.000 -0.501 0.000 1.139 79 A HN 0.844 nan 8.150 nan 0.000 0.509 80 W N 1.984 123.275 121.300 -0.016 0.000 3.167 80 W HA 0.561 5.221 4.660 0.000 0.000 0.324 80 W C -3.384 173.167 176.519 0.054 0.000 1.230 80 W CA -2.777 54.568 57.345 -0.001 0.000 1.184 80 W CB 1.031 30.468 29.460 -0.039 0.000 1.414 80 W HN 0.433 nan 8.180 nan 0.000 0.551 81 P HA 0.054 nan 4.420 nan 0.000 0.280 81 P C 0.761 178.001 177.300 -0.101 0.000 1.300 81 P CA 0.208 63.209 63.100 -0.164 0.000 0.785 81 P CB 1.170 32.714 31.700 -0.260 0.000 0.874 82 S N 2.889 118.338 115.700 -0.418 0.000 2.503 82 S HA 0.424 4.894 4.470 0.000 0.000 0.217 82 S C 0.733 175.369 174.600 0.060 0.000 0.999 82 S CA -0.038 58.026 58.200 -0.227 0.000 0.914 82 S CB 0.093 62.994 63.200 -0.497 0.000 0.782 82 S HN 0.615 nan 8.310 nan 0.000 0.520 83 A N 0.296 123.050 122.820 -0.110 0.000 2.589 83 A HA 0.731 5.051 4.320 0.000 0.000 0.296 83 A C -1.727 175.723 177.584 -0.224 0.000 1.062 83 A CA -0.768 51.256 52.037 -0.022 0.000 0.686 83 A CB 0.818 19.831 19.000 0.021 0.000 1.282 83 A HN 0.276 nan 8.150 nan 0.000 0.404 84 F N 0.899 120.900 119.950 0.086 0.000 2.540 84 F HA 0.674 5.201 4.527 0.000 0.000 0.317 84 F C 0.329 176.176 175.800 0.078 0.000 1.104 84 F CA -0.294 57.748 58.000 0.070 0.000 0.913 84 F CB 2.730 41.729 39.000 -0.002 0.000 1.170 84 F HN 0.509 nan 8.300 nan 0.000 0.450 85 K N 1.877 122.450 120.400 0.288 0.000 2.477 85 K HA 0.852 5.173 4.320 0.000 0.000 0.255 85 K C -1.791 174.924 176.600 0.191 0.000 0.952 85 K CA -1.079 55.344 56.287 0.227 0.000 0.826 85 K CB 3.299 35.889 32.500 0.150 0.000 1.331 85 K HN 0.323 nan 8.250 nan 0.000 0.437 86 V N 2.294 122.349 119.914 0.234 0.000 2.623 86 V HA 0.333 4.453 4.120 0.000 0.000 0.304 86 V C -1.226 175.046 176.094 0.297 0.000 1.054 86 V CA -0.827 61.582 62.300 0.181 0.000 0.882 86 V CB 1.821 33.763 31.823 0.198 0.000 1.002 86 V HN 0.735 nan 8.190 nan 0.000 0.424 87 Q N 4.497 124.451 119.800 0.255 0.000 2.359 87 Q HA 0.796 5.136 4.340 0.000 0.000 0.274 87 Q C -1.858 174.274 176.000 0.220 0.000 1.074 87 Q CA -0.903 55.017 55.803 0.196 0.000 0.810 87 Q CB 3.165 31.972 28.738 0.116 0.000 1.342 87 Q HN 0.507 nan 8.270 nan 0.000 0.427 88 L N 1.476 122.806 121.223 0.178 0.000 2.362 88 L HA 0.556 4.896 4.340 0.000 0.000 0.271 88 L C -0.734 176.204 176.870 0.113 0.000 1.002 88 L CA -0.341 54.605 54.840 0.175 0.000 0.818 88 L CB 2.112 44.294 42.059 0.204 0.000 1.298 88 L HN 0.594 nan 8.230 nan 0.000 0.420 89 Q N 2.195 122.063 119.800 0.115 0.000 2.268 89 Q HA 0.631 4.971 4.340 0.000 0.000 0.266 89 Q C -1.916 174.139 176.000 0.092 0.000 1.006 89 Q CA -0.476 55.378 55.803 0.086 0.000 0.824 89 Q CB 1.917 30.698 28.738 0.072 0.000 1.306 89 Q HN 0.583 nan 8.270 nan 0.000 0.424 90 L N 5.216 126.489 121.223 0.084 0.000 2.307 90 L HA 0.588 4.928 4.340 0.000 0.000 0.282 90 L C -2.106 174.806 176.870 0.070 0.000 1.051 90 L CA -2.016 52.877 54.840 0.089 0.000 0.804 90 L CB 1.228 43.346 42.059 0.099 0.000 1.197 90 L HN 0.530 nan 8.230 nan 0.000 0.431 91 P HA 0.049 nan 4.420 nan 0.000 0.271 91 P C -0.409 176.919 177.300 0.047 0.000 1.233 91 P CA -0.204 62.929 63.100 0.054 0.000 0.789 91 P CB 0.576 32.308 31.700 0.054 0.000 0.951 92 D N -0.413 120.008 120.400 0.036 0.000 2.310 92 D HA -0.118 4.522 4.640 0.000 0.000 0.212 92 D C 0.925 177.242 176.300 0.028 0.000 0.965 92 D CA 0.788 54.805 54.000 0.029 0.000 0.879 92 D CB -0.500 40.313 40.800 0.022 0.000 0.921 92 D HN 0.418 nan 8.370 nan 0.000 0.510 93 N N 0.740 119.460 118.700 0.033 0.000 2.327 93 N HA -0.032 4.708 4.740 0.000 0.000 0.231 93 N C -0.374 175.159 175.510 0.038 0.000 1.130 93 N CA 0.166 53.234 53.050 0.031 0.000 0.845 93 N CB 0.375 38.879 38.487 0.029 0.000 1.073 93 N HN 0.026 nan 8.380 nan 0.000 0.496 94 E N 0.383 120.611 120.200 0.045 0.000 2.191 94 E HA 0.119 4.469 4.350 0.000 0.000 0.274 94 E C 0.234 176.857 176.600 0.038 0.000 0.948 94 E CA -0.567 55.868 56.400 0.058 0.000 0.802 94 E CB 3.078 32.829 29.700 0.085 0.000 1.137 94 E HN -0.093 nan 8.360 nan 0.000 0.397 95 V N 1.507 121.436 119.914 0.024 0.000 3.354 95 V HA 0.166 4.286 4.120 0.000 0.000 0.258 95 V C 0.562 176.641 176.094 -0.025 0.000 1.159 95 V CA 0.799 63.093 62.300 -0.010 0.000 1.125 95 V CB 0.034 31.835 31.823 -0.035 0.000 0.774 95 V HN 0.678 nan 8.190 nan 0.000 0.464 96 A N 0.516 123.338 122.820 0.005 0.000 2.445 96 A HA 0.529 4.850 4.320 0.000 0.000 0.242 96 A C -0.070 177.546 177.584 0.054 0.000 1.075 96 A CA 0.105 52.150 52.037 0.013 0.000 0.777 96 A CB 0.218 19.328 19.000 0.183 0.000 1.013 96 A HN 0.669 nan 8.150 nan 0.000 0.493 97 Q N 0.417 120.248 119.800 0.052 0.000 2.423 97 Q HA 0.507 4.848 4.340 0.000 0.000 0.278 97 Q C -1.158 174.903 176.000 0.103 0.000 1.097 97 Q CA -0.642 55.201 55.803 0.067 0.000 0.809 97 Q CB 2.406 31.165 28.738 0.035 0.000 1.391 97 Q HN 0.718 nan 8.270 nan 0.000 0.428 98 I N 1.269 121.907 120.570 0.113 0.000 2.452 98 I HA -0.014 4.157 4.170 0.000 0.000 0.287 98 I C 0.875 177.072 176.117 0.133 0.000 1.079 98 I CA 0.457 61.847 61.300 0.150 0.000 1.387 98 I CB 1.096 39.197 38.000 0.169 0.000 1.404 98 I HN 0.708 nan 8.210 nan 0.000 0.522 99 S N 3.731 119.493 115.700 0.103 0.000 2.599 99 S HA 0.111 4.582 4.470 0.000 0.000 0.236 99 S C 0.162 174.698 174.600 -0.106 0.000 1.077 99 S CA 0.238 58.458 58.200 0.034 0.000 0.906 99 S CB 0.299 63.527 63.200 0.047 0.000 0.804 99 S HN 0.771 nan 8.310 nan 0.000 0.497 100 D N -1.249 119.044 120.400 -0.178 0.000 2.639 100 D HA 0.489 5.129 4.640 0.000 0.000 0.271 100 D C -1.885 174.171 176.300 -0.407 0.000 1.254 100 D CA -0.384 53.282 54.000 -0.557 0.000 0.810 100 D CB 1.735 42.386 40.800 -0.249 0.000 1.351 100 D HN 0.314 nan 8.370 nan 0.000 0.427 101 Y N -1.013 119.414 120.300 0.211 0.000 2.624 101 Y HA 0.677 5.227 4.550 0.000 0.000 0.334 101 Y C -1.675 174.490 175.900 0.442 0.000 1.155 101 Y CA -1.228 57.078 58.100 0.343 0.000 1.046 101 Y CB 1.379 39.982 38.460 0.239 0.000 1.316 101 Y HN 0.348 nan 8.280 nan 0.000 0.457 102 Y N 2.501 123.147 120.300 0.576 0.000 2.521 102 Y HA 0.570 5.120 4.550 0.000 0.000 0.332 102 Y C -3.037 173.059 175.900 0.327 0.000 1.121 102 Y CA -2.174 56.164 58.100 0.398 0.000 1.037 102 Y CB 2.759 41.343 38.460 0.207 0.000 1.330 102 Y HN 0.508 nan 8.280 nan 0.000 0.452 103 P HA 0.381 nan 4.420 nan 0.000 0.275 103 P C -1.072 176.167 177.300 -0.102 0.000 1.266 103 P CA -0.133 62.471 63.100 -0.827 0.000 0.793 103 P CB 1.624 33.020 31.700 -0.506 0.000 1.074 104 R N -0.398 119.986 120.500 -0.194 0.000 3.029 104 R HA 0.442 4.783 4.340 0.000 0.000 0.239 104 R C -0.057 176.237 176.300 -0.011 0.000 1.351 104 R CA -1.022 55.084 56.100 0.009 0.000 1.052 104 R CB 0.379 30.733 30.300 0.090 0.000 1.354 104 R HN 0.400 nan 8.270 nan 0.000 0.499 105 N N 1.220 119.918 118.700 -0.002 0.000 2.458 105 N HA 0.089 4.829 4.740 0.000 0.000 0.270 105 N C -0.581 174.940 175.510 0.018 0.000 1.102 105 N CA 0.018 53.068 53.050 0.001 0.000 0.967 105 N CB 1.398 39.877 38.487 -0.014 0.000 1.078 105 N HN 0.513 nan 8.380 nan 0.000 0.471 106 S N 1.334 117.049 115.700 0.024 0.000 2.608 106 S HA 0.546 5.017 4.470 0.000 0.000 0.291 106 S C 0.276 174.895 174.600 0.032 0.000 1.146 106 S CA -0.912 57.309 58.200 0.035 0.000 1.043 106 S CB 0.962 64.188 63.200 0.044 0.000 1.037 106 S HN 0.386 nan 8.310 nan 0.000 0.520 107 I N 2.951 123.541 120.570 0.033 0.000 2.396 107 I HA 0.171 4.341 4.170 0.000 0.000 0.289 107 I C 0.062 176.198 176.117 0.033 0.000 1.056 107 I CA -0.382 60.935 61.300 0.027 0.000 1.365 107 I CB 0.292 38.306 38.000 0.024 0.000 1.407 107 I HN 0.626 nan 8.210 nan 0.000 0.509 108 D N 4.608 125.028 120.400 0.033 0.000 2.377 108 D HA 0.389 5.030 4.640 0.000 0.000 0.245 108 D C 0.344 176.668 176.300 0.041 0.000 1.196 108 D CA 0.046 54.073 54.000 0.045 0.000 0.962 108 D CB 1.320 42.151 40.800 0.052 0.000 1.127 108 D HN 0.595 nan 8.370 nan 0.000 0.471 109 T N -3.241 111.347 114.554 0.057 0.000 2.812 109 T HA 0.713 5.064 4.350 0.000 0.000 0.294 109 T C -0.845 173.906 174.700 0.085 0.000 1.159 109 T CA -1.037 61.095 62.100 0.053 0.000 1.008 109 T CB 2.602 71.500 68.868 0.049 0.000 1.289 109 T HN 0.538 nan 8.240 nan 0.000 0.514 110 K N 0.183 120.631 120.400 0.080 0.000 2.551 110 K HA 0.569 4.889 4.320 0.000 0.000 0.269 110 K C -1.546 175.130 176.600 0.126 0.000 0.949 110 K CA -0.895 55.470 56.287 0.130 0.000 0.849 110 K CB 2.374 34.917 32.500 0.072 0.000 1.411 110 K HN 0.742 nan 8.250 nan 0.000 0.432 111 E N 1.290 121.603 120.200 0.188 0.000 2.191 111 E HA 0.286 4.636 4.350 0.000 0.000 0.274 111 E C -1.688 175.062 176.600 0.249 0.000 0.948 111 E CA -0.887 55.595 56.400 0.137 0.000 0.802 111 E CB 1.926 31.709 29.700 0.137 0.000 1.137 111 E HN 0.461 nan 8.360 nan 0.000 0.397 112 Y N 2.041 122.289 120.300 -0.086 0.000 2.391 112 Y HA 0.375 4.925 4.550 0.000 0.000 0.341 112 Y C -1.442 174.372 175.900 -0.143 0.000 0.965 112 Y CA -1.021 57.087 58.100 0.013 0.000 1.067 112 Y CB 0.943 39.407 38.460 0.008 0.000 1.199 112 Y HN 0.421 nan 8.280 nan 0.000 0.450 113 F N 2.988 122.747 119.950 -0.317 0.000 2.444 113 F HA 0.510 5.037 4.527 0.000 0.000 0.342 113 F C -0.102 175.520 175.800 -0.298 0.000 1.121 113 F CA -0.668 57.204 58.000 -0.212 0.000 0.997 113 F CB 1.971 40.889 39.000 -0.138 0.000 1.130 113 F HN 0.266 nan 8.300 nan 0.000 0.454 114 S N 1.741 117.446 115.700 0.008 0.000 2.530 114 S HA 0.647 5.118 4.470 0.000 0.000 0.322 114 S C -0.463 174.174 174.600 0.062 0.000 1.085 114 S CA -0.671 57.548 58.200 0.033 0.000 1.096 114 S CB 1.394 64.636 63.200 0.071 0.000 0.988 114 S HN 0.540 nan 8.310 nan 0.000 0.466 115 T N 3.460 118.050 114.554 0.060 0.000 2.824 115 T HA 0.585 4.936 4.350 0.000 0.000 0.282 115 T C -1.141 173.586 174.700 0.045 0.000 0.993 115 T CA -0.489 61.638 62.100 0.045 0.000 0.967 115 T CB 1.260 70.142 68.868 0.023 0.000 0.960 115 T HN 0.393 nan 8.240 nan 0.000 0.441 116 L N 3.066 124.314 121.223 0.042 0.000 2.376 116 L HA 0.795 5.135 4.340 0.000 0.000 0.275 116 L C -0.520 176.365 176.870 0.026 0.000 0.987 116 L CA 0.011 54.888 54.840 0.061 0.000 0.828 116 L CB 1.986 44.104 42.059 0.097 0.000 1.249 116 L HN 0.695 nan 8.230 nan 0.000 0.409 117 T N 4.488 119.052 114.554 0.017 0.000 2.921 117 T HA 0.716 5.067 4.350 0.000 0.000 0.297 117 T C -1.427 173.258 174.700 -0.026 0.000 1.013 117 T CA -0.251 61.796 62.100 -0.089 0.000 0.990 117 T CB 0.598 69.405 68.868 -0.102 0.000 1.023 117 T HN 0.538 nan 8.240 nan 0.000 0.447 118 Y N 1.310 121.536 120.300 -0.123 0.000 2.581 118 Y HA 0.908 5.459 4.550 0.001 0.000 0.345 118 Y C -0.146 175.547 175.900 -0.344 0.000 1.036 118 Y CA -1.120 56.862 58.100 -0.196 0.000 1.042 118 Y CB 1.373 39.724 38.460 -0.182 0.000 1.289 118 Y HN 0.895 nan 8.280 nan 0.000 0.471 119 G N 0.799 109.427 108.800 -0.287 0.000 2.649 119 G HA2 0.670 4.630 3.960 0.000 0.000 0.290 119 G HA3 0.670 4.630 3.960 0.000 0.000 0.290 119 G C -2.364 172.191 174.900 -0.575 0.000 1.426 119 G CA -1.035 43.757 45.100 -0.513 0.000 0.794 119 G HN 0.479 nan 8.290 nan 0.000 0.483 120 F N 0.174 120.167 119.950 0.072 0.000 2.620 120 F HA 0.725 5.252 4.527 0.000 0.000 0.320 120 F C -0.014 175.806 175.800 0.034 0.000 1.069 120 F CA -1.300 56.733 58.000 0.055 0.000 0.953 120 F CB 2.635 41.669 39.000 0.057 0.000 1.322 120 F HN 0.605 nan 8.300 nan 0.000 0.479 121 N N -0.322 118.514 118.700 0.227 0.000 2.635 121 N HA 0.394 5.134 4.740 0.000 0.000 0.260 121 N C -1.096 174.469 175.510 0.091 0.000 1.078 121 N CA -0.478 52.646 53.050 0.124 0.000 1.012 121 N CB 1.401 39.934 38.487 0.078 0.000 1.677 121 N HN 0.833 nan 8.380 nan 0.000 0.514 122 G N 0.489 109.329 108.800 0.067 0.000 2.532 122 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 122 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 122 G C -0.673 174.248 174.900 0.034 0.000 1.349 122 G CA -0.484 44.642 45.100 0.044 0.000 1.038 122 G HN 0.876 nan 8.290 nan 0.000 0.518 123 N N -1.669 117.046 118.700 0.025 0.000 4.647 123 N HA 0.126 4.866 4.740 0.000 0.000 0.168 123 N C -1.534 173.985 175.510 0.015 0.000 1.199 123 N CA -0.348 52.714 53.050 0.020 0.000 0.960 123 N CB 0.712 39.212 38.487 0.021 0.000 1.638 123 N HN 0.355 nan 8.380 nan 0.000 0.911 124 V N 2.277 122.199 119.914 0.013 0.000 2.483 124 V HA 0.703 4.823 4.120 0.000 0.000 0.295 124 V C 0.404 176.503 176.094 0.009 0.000 1.035 124 V CA -0.157 62.149 62.300 0.010 0.000 0.896 124 V CB 1.673 33.502 31.823 0.009 0.000 0.986 124 V HN 0.678 nan 8.190 nan 0.000 0.447 125 T N 1.991 116.550 114.554 0.008 0.000 2.926 125 T HA 0.887 5.237 4.350 0.000 0.000 0.289 125 T C -0.032 174.671 174.700 0.006 0.000 1.054 125 T CA -0.540 61.564 62.100 0.007 0.000 1.015 125 T CB 2.003 70.875 68.868 0.007 0.000 1.167 125 T HN 1.158 nan 8.240 nan 0.000 0.526 126 G N 1.110 109.913 108.800 0.005 0.000 2.658 126 G HA2 0.524 4.485 3.960 0.000 0.000 0.301 126 G HA3 0.524 4.485 3.960 0.000 0.000 0.301 126 G C -2.030 172.872 174.900 0.004 0.000 1.481 126 G CA -0.918 44.184 45.100 0.004 0.000 0.931 126 G HN 0.779 nan 8.290 nan 0.000 0.573 127 D N -0.316 120.086 120.400 0.003 0.000 2.392 127 D HA 0.487 5.128 4.640 0.000 0.000 0.246 127 D C 0.456 176.758 176.300 0.003 0.000 1.013 127 D CA -0.755 53.246 54.000 0.003 0.000 0.993 127 D CB 1.260 42.062 40.800 0.003 0.000 1.219 127 D HN 0.305 nan 8.370 nan 0.000 0.538 128 D N -1.369 119.032 120.400 0.003 0.000 2.490 128 D HA -0.022 4.618 4.640 0.000 0.000 0.255 128 D C 0.431 176.732 176.300 0.002 0.000 1.248 128 D CA -0.119 53.882 54.000 0.002 0.000 0.887 128 D CB -1.034 39.767 40.800 0.002 0.000 0.978 128 D HN 0.408 nan 8.370 nan 0.000 0.491 129 T N -5.545 109.010 114.554 0.002 0.000 3.516 129 T HA 0.501 4.851 4.350 0.000 0.000 0.300 129 T C 1.363 176.064 174.700 0.002 0.000 0.995 129 T CA -0.125 61.976 62.100 0.002 0.000 0.982 129 T CB 0.164 69.034 68.868 0.002 0.000 1.199 129 T HN 0.272 nan 8.240 nan 0.000 0.481 130 G N 2.129 110.930 108.800 0.002 0.000 2.347 130 G HA2 -0.345 3.615 3.960 0.000 0.000 0.247 130 G HA3 -0.345 3.615 3.960 0.000 0.000 0.247 130 G C 0.127 175.028 174.900 0.002 0.000 1.037 130 G CA 0.421 45.523 45.100 0.002 0.000 0.622 130 G HN 0.920 nan 8.290 nan 0.000 0.521 131 K N 0.925 121.326 120.400 0.003 0.000 2.485 131 K HA 0.369 4.689 4.320 0.000 0.000 0.277 131 K C -0.198 176.404 176.600 0.003 0.000 0.990 131 K CA 0.096 56.385 56.287 0.003 0.000 0.994 131 K CB 0.081 32.583 32.500 0.003 0.000 0.906 131 K HN 0.120 nan 8.250 nan 0.000 0.488 132 I N 3.637 124.208 120.570 0.003 0.000 2.478 132 I HA 0.267 4.437 4.170 0.000 0.000 0.287 132 I C 0.378 176.498 176.117 0.004 0.000 1.042 132 I CA -0.416 60.887 61.300 0.004 0.000 1.067 132 I CB 1.103 39.105 38.000 0.003 0.000 1.233 132 I HN 0.818 nan 8.210 nan 0.000 0.431 133 G N 3.583 112.386 108.800 0.005 0.000 2.410 133 G HA2 0.733 4.693 3.960 0.000 0.000 0.330 133 G HA3 0.733 4.693 3.960 0.000 0.000 0.330 133 G C -0.390 174.514 174.900 0.007 0.000 1.142 133 G CA -0.580 44.524 45.100 0.006 0.000 0.902 133 G HN 0.755 nan 8.290 nan 0.000 0.491 134 G N -0.972 107.832 108.800 0.007 0.000 2.563 134 G HA2 0.661 4.621 3.960 0.000 0.000 0.302 134 G HA3 0.661 4.621 3.960 0.000 0.000 0.302 134 G C -1.938 172.968 174.900 0.011 0.000 1.301 134 G CA -0.571 44.533 45.100 0.008 0.000 0.965 134 G HN 0.951 nan 8.290 nan 0.000 0.480 135 L N 0.914 122.146 121.223 0.013 0.000 2.565 135 L HA 0.710 5.050 4.340 0.000 0.000 0.261 135 L C -1.449 175.435 176.870 0.023 0.000 0.932 135 L CA -0.553 54.298 54.840 0.018 0.000 0.878 135 L CB 1.822 43.893 42.059 0.019 0.000 1.333 135 L HN 0.513 nan 8.230 nan 0.000 0.409 136 I N 4.214 124.799 120.570 0.025 0.000 2.512 136 I HA 0.759 4.929 4.170 0.000 0.000 0.287 136 I C 0.046 176.191 176.117 0.047 0.000 1.069 136 I CA -0.398 60.922 61.300 0.033 0.000 1.056 136 I CB 2.046 40.055 38.000 0.015 0.000 1.229 136 I HN 0.747 nan 8.210 nan 0.000 0.429 137 G N 3.816 112.661 108.800 0.075 0.000 2.725 137 G HA2 0.909 4.870 3.960 0.000 0.000 0.288 137 G HA3 0.909 4.870 3.960 0.000 0.000 0.288 137 G C -1.768 173.231 174.900 0.165 0.000 1.399 137 G CA -0.536 44.620 45.100 0.093 0.000 0.859 137 G HN 0.761 nan 8.290 nan 0.000 0.479 138 A N -0.203 122.718 122.820 0.168 0.000 2.564 138 A HA 0.949 5.269 4.320 0.000 0.000 0.288 138 A C -0.984 176.673 177.584 0.123 0.000 1.164 138 A CA -0.546 51.636 52.037 0.242 0.000 0.712 138 A CB 2.098 21.314 19.000 0.361 0.000 1.303 138 A HN 1.785 nan 8.150 nan 0.000 0.418 139 N N -1.855 116.894 118.700 0.083 0.000 2.815 139 N HA 0.531 5.271 4.740 0.000 0.000 0.253 139 N C -1.760 173.780 175.510 0.049 0.000 1.202 139 N CA -0.536 52.543 53.050 0.049 0.000 0.925 139 N CB 1.430 39.931 38.487 0.024 0.000 1.622 139 N HN 0.544 nan 8.380 nan 0.000 0.497 140 V N -0.112 119.835 119.914 0.056 0.000 2.914 140 V HA 0.885 5.006 4.120 0.000 0.000 0.314 140 V C -0.708 175.417 176.094 0.052 0.000 1.084 140 V CA -0.655 61.692 62.300 0.078 0.000 0.963 140 V CB 1.868 33.732 31.823 0.068 0.000 1.025 140 V HN 0.876 nan 8.190 nan 0.000 0.432 141 S N 3.337 119.069 115.700 0.054 0.000 2.649 141 S HA 0.666 5.136 4.470 0.000 0.000 0.274 141 S C -1.365 173.259 174.600 0.039 0.000 1.176 141 S CA -0.430 57.789 58.200 0.032 0.000 0.988 141 S CB 0.770 63.974 63.200 0.007 0.000 1.071 141 S HN 0.549 nan 8.310 nan 0.000 0.478 142 I N 3.727 124.324 120.570 0.045 0.000 2.377 142 I HA 0.704 4.874 4.170 0.000 0.000 0.293 142 I C 0.602 176.750 176.117 0.052 0.000 0.987 142 I CA -0.573 60.764 61.300 0.062 0.000 1.185 142 I CB 1.983 40.033 38.000 0.084 0.000 1.341 142 I HN 0.757 nan 8.210 nan 0.000 0.455 143 G N 4.994 113.824 108.800 0.049 0.000 2.746 143 G HA2 0.544 4.504 3.960 0.000 0.000 0.297 143 G HA3 0.544 4.504 3.960 0.000 0.000 0.297 143 G C -1.517 173.387 174.900 0.008 0.000 1.426 143 G CA -0.420 44.670 45.100 -0.016 0.000 0.989 143 G HN 0.721 nan 8.290 nan 0.000 0.520 144 H N -0.612 118.418 119.070 -0.066 0.000 2.637 144 H HA 0.766 5.322 4.556 0.000 0.000 0.363 144 H C -1.346 173.865 175.328 -0.195 0.000 1.131 144 H CA -0.841 55.094 56.048 -0.188 0.000 1.183 144 H CB 2.012 31.635 29.762 -0.231 0.000 1.637 144 H HN 0.298 nan 8.280 nan 0.000 0.531 145 T N 3.614 118.060 114.554 -0.180 0.000 2.824 145 T HA 0.302 4.652 4.350 0.000 0.000 0.282 145 T C -0.343 174.374 174.700 0.028 0.000 0.993 145 T CA -0.717 61.322 62.100 -0.103 0.000 0.967 145 T CB 1.561 70.320 68.868 -0.181 0.000 0.960 145 T HN 0.492 nan 8.240 nan 0.000 0.441 146 L N 3.512 124.836 121.223 0.169 0.000 2.282 146 L HA 0.689 5.029 4.340 0.000 0.000 0.288 146 L C -0.317 176.767 176.870 0.357 0.000 1.033 146 L CA -0.275 54.780 54.840 0.360 0.000 0.807 146 L CB 0.833 43.113 42.059 0.370 0.000 1.209 146 L HN 0.528 nan 8.230 nan 0.000 0.423 147 K N 4.900 125.554 120.400 0.424 0.000 2.376 147 K HA 0.566 4.887 4.320 0.000 0.000 0.257 147 K C -2.078 174.792 176.600 0.450 0.000 0.939 147 K CA -0.634 55.881 56.287 0.380 0.000 0.809 147 K CB 1.264 33.972 32.500 0.347 0.000 1.121 147 K HN 0.674 nan 8.250 nan 0.000 0.425 148 Y N -0.077 120.283 120.300 0.100 0.000 2.482 148 Y HA 0.399 4.950 4.550 0.000 0.000 0.334 148 Y C -1.483 174.447 175.900 0.051 0.000 1.091 148 Y CA -1.355 56.791 58.100 0.076 0.000 1.027 148 Y CB 0.364 38.865 38.460 0.070 0.000 1.306 148 Y HN 0.098 nan 8.280 nan 0.000 0.446 149 V N 4.265 124.182 119.914 0.004 0.000 2.583 149 V HA 0.391 4.511 4.120 0.000 0.000 0.287 149 V C -0.430 175.624 176.094 -0.066 0.000 1.051 149 V CA -0.410 61.849 62.300 -0.068 0.000 1.010 149 V CB 1.174 33.000 31.823 0.004 0.000 0.988 149 V HN 0.835 nan 8.190 nan 0.000 0.478 150 Q N 5.265 124.995 119.800 -0.117 0.000 2.290 150 Q HA 0.434 4.774 4.340 0.000 0.000 0.269 150 Q C -2.588 173.381 176.000 -0.052 0.000 1.016 150 Q CA -1.599 54.161 55.803 -0.073 0.000 0.754 150 Q CB 2.571 31.232 28.738 -0.128 0.000 1.247 150 Q HN 0.600 nan 8.270 nan 0.000 0.451 151 P HA 0.115 nan 4.420 nan 0.000 0.277 151 P C -0.346 176.935 177.300 -0.031 0.000 1.240 151 P CA -0.260 62.846 63.100 0.010 0.000 0.798 151 P CB 1.273 33.003 31.700 0.051 0.000 0.979 152 D N 0.137 120.550 120.400 0.021 0.000 2.149 152 D HA -0.035 4.606 4.640 0.000 0.000 0.198 152 D C 0.193 176.369 176.300 -0.206 0.000 0.990 152 D CA 1.582 55.553 54.000 -0.048 0.000 0.839 152 D CB -0.186 40.736 40.800 0.203 0.000 0.948 152 D HN 0.314 nan 8.370 nan 0.000 0.460 153 F N -0.539 119.374 119.950 -0.062 0.000 2.588 153 F HA 0.400 4.927 4.527 0.001 0.000 0.314 153 F C 0.062 175.858 175.800 -0.007 0.000 1.069 153 F CA -1.017 56.971 58.000 -0.019 0.000 0.931 153 F CB 1.755 40.801 39.000 0.077 0.000 1.260 153 F HN -0.551 nan 8.300 nan 0.000 0.465 154 K N 0.808 121.318 120.400 0.183 0.000 2.221 154 K HA 0.583 4.903 4.320 0.000 0.000 0.258 154 K C -1.025 175.651 176.600 0.128 0.000 0.944 154 K CA -0.802 55.556 56.287 0.119 0.000 0.823 154 K CB 1.837 34.378 32.500 0.069 0.000 1.113 154 K HN 0.482 nan 8.250 nan 0.000 0.431 155 T N 3.594 118.214 114.554 0.109 0.000 2.753 155 T HA 0.424 4.775 4.350 0.000 0.000 0.297 155 T C -0.080 174.679 174.700 0.097 0.000 0.981 155 T CA -0.422 61.747 62.100 0.115 0.000 0.956 155 T CB -0.004 68.956 68.868 0.153 0.000 0.936 155 T HN 0.330 nan 8.240 nan 0.000 0.463 156 I N 3.486 124.106 120.570 0.084 0.000 2.509 156 I HA 0.417 4.587 4.170 0.000 0.000 0.293 156 I C -0.638 175.455 176.117 -0.039 0.000 1.020 156 I CA -1.241 60.076 61.300 0.027 0.000 1.088 156 I CB 2.136 40.137 38.000 0.002 0.000 1.267 156 I HN 0.369 nan 8.210 nan 0.000 0.430 157 L N 6.430 127.569 121.223 -0.141 0.000 2.265 157 L HA 0.358 4.698 4.340 0.000 0.000 0.288 157 L C 0.014 176.639 176.870 -0.408 0.000 1.058 157 L CA 0.264 54.824 54.840 -0.467 0.000 0.809 157 L CB 0.415 42.222 42.059 -0.420 0.000 1.179 157 L HN 0.491 nan 8.230 nan 0.000 0.429 158 E N 2.980 122.893 120.200 -0.478 0.000 2.343 158 E HA 0.152 4.502 4.350 0.000 0.000 0.269 158 E C -0.097 176.281 176.600 -0.370 0.000 1.047 158 E CA -0.489 55.713 56.400 -0.330 0.000 0.874 158 E CB 0.725 30.268 29.700 -0.260 0.000 1.033 158 E HN 0.660 nan 8.360 nan 0.000 0.409 159 S N 4.574 120.123 115.700 -0.252 0.000 3.184 159 S HA -0.019 4.452 4.470 0.000 0.000 0.376 159 S C -1.626 172.817 174.600 -0.261 0.000 1.163 159 S CA -0.561 57.504 58.200 -0.225 0.000 1.314 159 S CB -0.680 62.436 63.200 -0.139 0.000 0.962 159 S HN 0.372 nan 8.310 nan 0.000 0.543 160 P HA 0.414 nan 4.420 nan 0.000 0.278 160 P C -0.022 177.186 177.300 -0.153 0.000 1.266 160 P CA -0.482 62.420 63.100 -0.330 0.000 0.807 160 P CB 1.136 32.465 31.700 -0.620 0.000 1.094 161 T N -3.314 111.187 114.554 -0.089 0.000 2.693 161 T HA 0.307 4.657 4.350 0.000 0.000 0.278 161 T C 0.591 175.305 174.700 0.022 0.000 0.994 161 T CA -0.431 61.654 62.100 -0.024 0.000 1.033 161 T CB 0.495 69.349 68.868 -0.023 0.000 1.342 161 T HN 0.405 nan 8.240 nan 0.000 0.538 162 D N -0.632 119.788 120.400 0.034 0.000 2.340 162 D HA 0.104 4.744 4.640 0.000 0.000 0.220 162 D C 0.989 177.321 176.300 0.055 0.000 1.039 162 D CA 0.123 54.156 54.000 0.055 0.000 0.866 162 D CB 0.097 40.923 40.800 0.043 0.000 0.913 162 D HN 0.325 nan 8.370 nan 0.000 0.523 163 K N 0.026 120.449 120.400 0.038 0.000 2.425 163 K HA 0.161 4.481 4.320 0.000 0.000 0.201 163 K C 0.461 177.083 176.600 0.037 0.000 1.128 163 K CA 0.268 56.581 56.287 0.043 0.000 1.000 163 K CB 1.384 33.903 32.500 0.033 0.000 0.961 163 K HN 0.411 nan 8.250 nan 0.000 0.555 164 K N -0.508 119.897 120.400 0.008 0.000 2.527 164 K HA 0.613 4.934 4.320 0.000 0.000 0.260 164 K C -1.197 175.349 176.600 -0.090 0.000 0.937 164 K CA -0.892 55.385 56.287 -0.016 0.000 0.826 164 K CB 2.608 35.095 32.500 -0.022 0.000 1.359 164 K HN -0.193 nan 8.250 nan 0.000 0.434 165 V N -0.029 119.809 119.914 -0.126 0.000 3.147 165 V HA 0.897 5.017 4.120 0.000 0.000 0.306 165 V C -1.353 174.525 176.094 -0.360 0.000 1.209 165 V CA 0.187 62.287 62.300 -0.334 0.000 1.023 165 V CB 2.162 33.774 31.823 -0.352 0.000 1.059 165 V HN 1.169 nan 8.190 nan 0.000 0.435 166 G N 3.136 111.536 108.800 -0.666 0.000 2.601 166 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 166 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 166 G C -2.122 172.337 174.900 -0.735 0.000 1.456 166 G CA -0.540 44.281 45.100 -0.464 0.000 0.804 166 G HN 0.736 nan 8.290 nan 0.000 0.499 167 W N 0.324 121.467 121.300 -0.262 0.000 2.950 167 W HA 0.615 5.275 4.660 0.000 0.000 0.340 167 W C -0.451 175.972 176.519 -0.160 0.000 1.139 167 W CA -0.857 56.265 57.345 -0.371 0.000 1.188 167 W CB 2.781 31.655 29.460 -0.977 0.000 1.426 167 W HN 0.718 nan 8.180 nan 0.000 0.531 168 K N 0.111 120.575 120.400 0.108 0.000 2.482 168 K HA 0.646 4.966 4.320 0.000 0.000 0.251 168 K C -1.642 175.029 176.600 0.119 0.000 0.936 168 K CA -0.831 55.529 56.287 0.120 0.000 0.791 168 K CB 2.073 34.615 32.500 0.070 0.000 1.213 168 K HN 0.135 nan 8.250 nan 0.000 0.428 169 V N 4.505 124.492 119.914 0.122 0.000 2.311 169 V HA 0.317 4.437 4.120 0.000 0.000 0.275 169 V C -0.391 175.892 176.094 0.316 0.000 1.022 169 V CA -0.714 61.638 62.300 0.087 0.000 0.830 169 V CB 0.301 31.898 31.823 -0.377 0.000 1.012 169 V HN 0.778 nan 8.190 nan 0.000 0.452 170 I N 1.996 122.752 120.570 0.309 0.000 2.562 170 I HA 0.619 4.789 4.170 0.000 0.000 0.301 170 I C -0.452 175.815 176.117 0.250 0.000 1.003 170 I CA -0.894 60.595 61.300 0.314 0.000 1.127 170 I CB 1.033 39.130 38.000 0.161 0.000 1.304 170 I HN 0.419 nan 8.210 nan 0.000 0.446 171 F N 4.780 124.715 119.950 -0.025 0.000 2.578 171 F HA 0.168 4.695 4.527 0.000 0.000 0.376 171 F C 1.002 176.687 175.800 -0.192 0.000 1.085 171 F CA 0.555 58.252 58.000 -0.505 0.000 1.260 171 F CB 0.422 39.350 39.000 -0.119 0.000 1.095 171 F HN 0.837 nan 8.300 nan 0.000 0.573 172 N N 2.950 121.058 118.700 -0.986 0.000 2.530 172 N HA 0.135 4.876 4.740 0.000 0.000 0.216 172 N C -1.197 173.954 175.510 -0.599 0.000 1.031 172 N CA 0.860 53.599 53.050 -0.518 0.000 1.063 172 N CB 0.113 38.403 38.487 -0.328 0.000 1.346 172 N HN 0.778 nan 8.380 nan 0.000 0.515 173 N N -0.942 117.272 118.700 -0.810 0.000 2.961 173 N HA 0.305 5.045 4.740 0.000 0.000 0.245 173 N C -1.641 173.655 175.510 -0.356 0.000 1.404 173 N CA -0.687 52.116 53.050 -0.411 0.000 0.880 173 N CB 1.413 39.830 38.487 -0.118 0.000 1.461 173 N HN 0.237 nan 8.380 nan 0.000 0.510 174 M N 0.576 120.168 119.600 -0.014 0.000 2.520 174 M HA 0.517 4.997 4.480 0.000 0.000 0.283 174 M C -1.699 174.665 176.300 0.106 0.000 1.237 174 M CA -0.876 54.465 55.300 0.069 0.000 0.885 174 M CB 2.187 34.939 32.600 0.254 0.000 1.727 174 M HN 0.395 nan 8.290 nan 0.000 0.468 175 V N 3.475 123.444 119.914 0.090 0.000 2.583 175 V HA 0.293 4.413 4.120 0.000 0.000 0.287 175 V C -0.114 176.079 176.094 0.166 0.000 1.051 175 V CA -0.416 61.945 62.300 0.103 0.000 1.010 175 V CB 1.063 32.920 31.823 0.057 0.000 0.988 175 V HN 0.761 nan 8.190 nan 0.000 0.478 176 N N 4.139 122.988 118.700 0.248 0.000 2.569 176 N HA 0.225 4.965 4.740 0.000 0.000 0.254 176 N C -0.294 175.359 175.510 0.238 0.000 1.004 176 N CA -0.429 52.766 53.050 0.241 0.000 0.904 176 N CB 0.850 39.493 38.487 0.260 0.000 1.165 176 N HN 0.753 nan 8.380 nan 0.000 0.513 177 Q N 2.850 122.735 119.800 0.142 0.000 2.447 177 Q HA -0.280 4.060 4.340 0.000 0.000 0.348 177 Q C -0.449 175.569 176.000 0.030 0.000 1.421 177 Q CA 0.863 56.719 55.803 0.089 0.000 0.978 177 Q CB -1.731 27.075 28.738 0.112 0.000 1.191 177 Q HN 0.877 nan 8.270 nan 0.000 0.371 178 N N -3.018 115.673 118.700 -0.015 0.000 2.828 178 N HA -0.214 4.526 4.740 0.000 0.000 0.248 178 N C -0.596 174.830 175.510 -0.140 0.000 1.044 178 N CA 1.129 54.098 53.050 -0.135 0.000 0.851 178 N CB -0.414 37.897 38.487 -0.295 0.000 1.136 178 N HN 0.546 nan 8.380 nan 0.000 0.572 179 W N 0.004 121.312 121.300 0.013 0.000 3.017 179 W HA 0.600 5.260 4.660 0.000 0.000 0.341 179 W C 1.039 177.495 176.519 -0.104 0.000 1.180 179 W CA 0.926 58.261 57.345 -0.017 0.000 1.097 179 W CB 1.048 30.537 29.460 0.049 0.000 1.468 179 W HN 0.150 nan 8.180 nan 0.000 0.584 180 G N 1.392 110.172 108.800 -0.034 0.000 2.545 180 G HA2 -0.181 3.779 3.960 0.000 0.000 0.240 180 G HA3 -0.181 3.779 3.960 0.000 0.000 0.240 180 G C -2.319 172.416 174.900 -0.276 0.000 1.172 180 G CA -0.440 44.296 45.100 -0.606 0.000 0.949 180 G HN 0.378 nan 8.290 nan 0.000 0.574 181 P HA 0.597 nan 4.420 nan 0.000 0.276 181 P C -1.265 175.830 177.300 -0.342 0.000 1.252 181 P CA -0.081 62.892 63.100 -0.212 0.000 0.802 181 P CB 0.561 32.206 31.700 -0.091 0.000 1.035 182 Y N -0.178 120.119 120.300 -0.006 0.000 2.528 182 Y HA 0.422 4.972 4.550 0.000 0.000 0.335 182 Y C 0.825 176.751 175.900 0.044 0.000 1.093 182 Y CA -0.273 57.819 58.100 -0.013 0.000 1.134 182 Y CB 1.410 39.814 38.460 -0.093 0.000 1.253 182 Y HN 0.418 nan 8.280 nan 0.000 0.478 183 D N -1.267 119.284 120.400 0.251 0.000 2.801 183 D HA 0.322 4.962 4.640 0.000 0.000 0.277 183 D C 0.284 176.740 176.300 0.259 0.000 1.125 183 D CA -0.890 53.300 54.000 0.318 0.000 1.102 183 D CB 0.612 41.548 40.800 0.226 0.000 1.400 183 D HN 0.383 nan 8.370 nan 0.000 0.601 184 R N -0.688 120.003 120.500 0.319 0.000 2.328 184 R HA 0.012 4.352 4.340 0.000 0.000 0.207 184 R C -0.135 176.312 176.300 0.245 0.000 1.056 184 R CA 0.920 57.192 56.100 0.286 0.000 1.016 184 R CB -0.080 30.416 30.300 0.327 0.000 0.872 184 R HN 0.435 nan 8.270 nan 0.000 0.471 185 D N -0.536 119.999 120.400 0.225 0.000 2.469 185 D HA 0.070 4.710 4.640 0.000 0.000 0.213 185 D C -0.310 176.153 176.300 0.272 0.000 1.135 185 D CA 0.090 54.221 54.000 0.217 0.000 0.834 185 D CB 0.632 41.526 40.800 0.157 0.000 1.009 185 D HN -0.114 nan 8.370 nan 0.000 0.507 186 S N 1.140 117.005 115.700 0.275 0.000 2.575 186 S HA -0.031 4.439 4.470 0.000 0.000 0.295 186 S C -0.356 174.473 174.600 0.382 0.000 1.267 186 S CA 0.124 58.503 58.200 0.298 0.000 1.074 186 S CB 0.726 64.136 63.200 0.350 0.000 0.829 186 S HN 0.300 nan 8.310 nan 0.000 0.497 187 W N 4.884 126.256 121.300 0.120 0.000 2.968 187 W HA 0.304 4.964 4.660 0.000 0.000 0.337 187 W C -1.212 175.362 176.519 0.092 0.000 1.060 187 W CA -0.630 56.775 57.345 0.100 0.000 1.240 187 W CB 1.329 30.835 29.460 0.077 0.000 1.370 187 W HN 0.547 nan 8.180 nan 0.000 0.459 188 N N 7.472 125.848 118.700 -0.541 0.000 2.372 188 N HA 0.278 5.018 4.740 0.000 0.000 0.285 188 N C -1.440 173.736 175.510 -0.557 0.000 1.008 188 N CA -1.783 51.074 53.050 -0.322 0.000 0.880 188 N CB 2.867 41.268 38.487 -0.143 0.000 1.239 188 N HN 0.134 nan 8.380 nan 0.000 0.484 189 P HA -0.132 nan 4.420 nan 0.000 0.218 189 P C 1.124 178.308 177.300 -0.192 0.000 1.146 189 P CA 0.999 64.048 63.100 -0.085 0.000 0.813 189 P CB 0.701 32.416 31.700 0.025 0.000 0.778 190 V N -1.756 117.997 119.914 -0.267 0.000 2.436 190 V HA -0.087 4.033 4.120 0.000 0.000 0.240 190 V C 2.068 177.792 176.094 -0.617 0.000 1.040 190 V CA 1.497 63.524 62.300 -0.454 0.000 1.052 190 V CB -1.198 30.277 31.823 -0.580 0.000 0.707 190 V HN -0.047 nan 8.190 nan 0.000 0.469 191 Y N 0.408 120.521 120.300 -0.311 0.000 2.458 191 Y HA 0.546 5.096 4.550 0.000 0.000 0.256 191 Y C 1.660 177.292 175.900 -0.447 0.000 1.159 191 Y CA 0.283 58.196 58.100 -0.311 0.000 1.261 191 Y CB -0.063 38.260 38.460 -0.229 0.000 1.119 191 Y HN 0.320 nan 8.280 nan 0.000 0.524 192 G N 1.291 109.684 108.800 -0.679 0.000 2.556 192 G HA2 -0.367 3.593 3.960 0.000 0.000 0.283 192 G HA3 -0.367 3.593 3.960 0.000 0.000 0.283 192 G C -0.191 174.280 174.900 -0.716 0.000 1.177 192 G CA 0.057 44.333 45.100 -1.374 0.000 0.978 192 G HN 0.353 nan 8.290 nan 0.000 0.554 193 N N 1.707 120.248 118.700 -0.265 0.000 2.420 193 N HA 0.321 5.061 4.740 0.000 0.000 0.249 193 N C 0.968 176.484 175.510 0.011 0.000 1.033 193 N CA 0.072 53.150 53.050 0.047 0.000 0.944 193 N CB 1.002 39.681 38.487 0.321 0.000 1.113 193 N HN 0.620 nan 8.380 nan 0.000 0.502 194 Q N 3.570 123.210 119.800 -0.265 0.000 2.280 194 Q HA 0.114 4.454 4.340 0.000 0.000 0.202 194 Q C 1.672 177.218 176.000 -0.756 0.000 0.903 194 Q CA -0.302 55.222 55.803 -0.465 0.000 0.948 194 Q CB 0.640 28.967 28.738 -0.686 0.000 1.058 194 Q HN 0.645 nan 8.270 nan 0.000 0.493 195 L N -0.089 120.711 121.223 -0.705 0.000 1.997 195 L HA -0.252 4.088 4.340 0.000 0.000 0.227 195 L C 0.758 177.002 176.870 -1.043 0.000 1.087 195 L CA 1.827 56.090 54.840 -0.962 0.000 0.797 195 L CB -0.025 41.297 42.059 -1.229 0.000 0.902 195 L HN 0.308 nan 8.230 nan 0.000 0.441 196 F N -1.410 118.028 119.950 -0.853 0.000 2.708 196 F HA 0.274 4.801 4.527 0.001 0.000 0.300 196 F C 0.753 176.518 175.800 -0.059 0.000 1.118 196 F CA -0.343 57.380 58.000 -0.462 0.000 1.307 196 F CB -0.199 38.469 39.000 -0.553 0.000 0.986 196 F HN 0.024 nan 8.300 nan 0.000 0.522 197 M N 1.453 121.087 119.600 0.057 0.000 2.184 197 M HA 0.105 4.586 4.480 0.000 0.000 0.351 197 M C 1.399 177.674 176.300 -0.041 0.000 1.395 197 M CA 0.129 55.439 55.300 0.016 0.000 1.117 197 M CB 0.951 33.532 32.600 -0.031 0.000 1.708 197 M HN 0.228 nan 8.290 nan 0.000 0.468 198 K N 2.907 123.260 120.400 -0.078 0.000 1.980 198 K HA -0.021 4.299 4.320 0.000 0.000 0.208 198 K C 0.448 177.029 176.600 -0.032 0.000 1.043 198 K CA 1.689 57.954 56.287 -0.035 0.000 0.938 198 K CB 0.122 32.593 32.500 -0.049 0.000 0.724 198 K HN 0.838 nan 8.250 nan 0.000 0.438 199 T N -2.155 112.354 114.554 -0.074 0.000 2.924 199 T HA 0.388 4.738 4.350 0.000 0.000 0.291 199 T C 0.643 175.407 174.700 0.107 0.000 1.045 199 T CA -0.997 61.121 62.100 0.030 0.000 1.015 199 T CB 2.050 70.972 68.868 0.090 0.000 1.103 199 T HN 0.137 nan 8.240 nan 0.000 0.496 200 R N 1.136 121.739 120.500 0.172 0.000 2.156 200 R HA 0.165 4.505 4.340 0.000 0.000 0.207 200 R C 0.565 177.194 176.300 0.547 0.000 1.040 200 R CA 0.764 57.030 56.100 0.275 0.000 1.013 200 R CB -0.183 30.073 30.300 -0.073 0.000 0.931 200 R HN 0.701 nan 8.270 nan 0.000 0.465 201 N N -0.226 118.754 118.700 0.467 0.000 2.143 201 N HA 0.090 4.831 4.740 0.000 0.000 0.229 201 N C 0.131 175.941 175.510 0.500 0.000 1.294 201 N CA -0.064 53.261 53.050 0.460 0.000 0.883 201 N CB 1.257 39.909 38.487 0.276 0.000 1.148 201 N HN 0.061 nan 8.380 nan 0.000 0.511 202 G N 0.988 110.099 108.800 0.519 0.000 2.391 202 G HA2 0.141 4.101 3.960 0.000 0.000 0.234 202 G HA3 0.141 4.101 3.960 0.000 0.000 0.234 202 G C 0.295 175.397 174.900 0.336 0.000 1.284 202 G CA -0.152 45.170 45.100 0.370 0.000 0.873 202 G HN 0.243 nan 8.290 nan 0.000 0.549 203 S N 3.156 118.918 115.700 0.103 0.000 2.921 203 S HA 0.573 5.043 4.470 0.000 0.000 0.244 203 S C 0.283 174.877 174.600 -0.010 0.000 1.291 203 S CA -0.729 57.427 58.200 -0.074 0.000 1.010 203 S CB 0.132 63.270 63.200 -0.103 0.000 1.255 203 S HN 0.818 nan 8.310 nan 0.000 0.492 204 M N -0.075 119.571 119.600 0.076 0.000 3.079 204 M HA 0.614 5.094 4.480 0.000 0.000 0.277 204 M C -1.662 174.705 176.300 0.111 0.000 1.317 204 M CA -0.809 54.526 55.300 0.058 0.000 0.793 204 M CB 0.729 33.353 32.600 0.041 0.000 1.690 204 M HN 0.144 nan 8.290 nan 0.000 0.451 205 K N 0.586 121.022 120.400 0.059 0.000 2.295 205 K HA 0.486 4.807 4.320 0.000 0.000 0.270 205 K C 1.177 177.804 176.600 0.045 0.000 1.011 205 K CA 0.376 56.713 56.287 0.083 0.000 0.953 205 K CB 1.139 33.667 32.500 0.047 0.000 0.956 205 K HN 0.736 nan 8.250 nan 0.000 0.477 206 A N 2.429 125.327 122.820 0.131 0.000 1.940 206 A HA -0.220 4.100 4.320 0.000 0.000 0.219 206 A C 2.110 179.567 177.584 -0.212 0.000 1.176 206 A CA 2.206 54.147 52.037 -0.160 0.000 0.631 206 A CB -0.665 18.443 19.000 0.179 0.000 0.814 206 A HN 0.831 nan 8.150 nan 0.000 0.446 207 A N -0.866 121.980 122.820 0.044 0.000 2.121 207 A HA -0.074 4.247 4.320 0.000 0.000 0.218 207 A C 1.334 179.019 177.584 0.169 0.000 1.154 207 A CA 1.484 53.641 52.037 0.201 0.000 0.679 207 A CB -0.240 18.841 19.000 0.134 0.000 0.795 207 A HN 0.451 nan 8.150 nan 0.000 0.458 208 D N -1.102 119.301 120.400 0.006 0.000 2.363 208 D HA 0.029 4.670 4.640 0.000 0.000 0.214 208 D C 0.414 176.649 176.300 -0.108 0.000 1.093 208 D CA 0.133 54.131 54.000 -0.003 0.000 0.837 208 D CB 0.057 40.854 40.800 -0.006 0.000 0.948 208 D HN 0.394 nan 8.370 nan 0.000 0.507 209 N N 0.000 118.499 118.700 -0.335 0.000 2.328 209 N HA 0.054 4.795 4.740 0.000 0.000 0.247 209 N C -0.976 174.230 175.510 -0.506 0.000 1.165 209 N CA -0.176 52.557 53.050 -0.529 0.000 0.873 209 N CB 0.026 37.871 38.487 -1.070 0.000 1.125 209 N HN -0.166 nan 8.380 nan 0.000 0.513 210 F N 0.227 120.129 119.950 -0.080 0.000 2.425 210 F HA 0.386 4.913 4.527 0.000 0.000 0.331 210 F C 0.444 176.286 175.800 0.070 0.000 1.085 210 F CA -1.159 56.857 58.000 0.028 0.000 1.028 210 F CB 0.749 39.767 39.000 0.030 0.000 1.177 210 F HN -0.125 nan 8.300 nan 0.000 0.487 211 L N 3.042 124.462 121.223 0.328 0.000 2.525 211 L HA 0.002 4.342 4.340 0.000 0.000 0.278 211 L C 0.259 177.259 176.870 0.217 0.000 1.218 211 L CA 0.112 55.092 54.840 0.232 0.000 0.878 211 L CB -0.224 41.987 42.059 0.253 0.000 1.127 211 L HN 0.503 nan 8.230 nan 0.000 0.492 212 D N 7.276 127.750 120.400 0.123 0.000 2.450 212 D HA 0.008 4.648 4.640 0.000 0.000 0.247 212 D C -1.594 174.705 176.300 -0.001 0.000 1.162 212 D CA -1.493 52.556 54.000 0.081 0.000 0.879 212 D CB 1.173 42.003 40.800 0.050 0.000 1.163 212 D HN 0.428 nan 8.370 nan 0.000 0.472 213 P HA -0.182 nan 4.420 nan 0.000 0.217 213 P C 0.706 177.909 177.300 -0.162 0.000 1.148 213 P CA 0.849 63.772 63.100 -0.295 0.000 0.828 213 P CB 0.322 31.887 31.700 -0.225 0.000 0.783 214 N N 0.186 118.847 118.700 -0.064 0.000 2.443 214 N HA -0.091 4.649 4.740 0.000 0.000 0.184 214 N C 1.337 176.836 175.510 -0.019 0.000 1.037 214 N CA 0.946 53.976 53.050 -0.033 0.000 0.896 214 N CB -0.306 38.174 38.487 -0.011 0.000 0.959 214 N HN 0.375 nan 8.380 nan 0.000 0.442 215 K N -0.375 120.016 120.400 -0.015 0.000 2.374 215 K HA 0.302 4.623 4.320 0.000 0.000 0.196 215 K C 0.170 176.789 176.600 0.030 0.000 1.023 215 K CA -0.181 56.115 56.287 0.015 0.000 1.103 215 K CB 0.901 33.422 32.500 0.034 0.000 0.848 215 K HN 0.027 nan 8.250 nan 0.000 0.528 216 A N 0.737 123.552 122.820 -0.009 0.000 2.346 216 A HA 0.406 4.727 4.320 0.000 0.000 0.313 216 A C -0.349 177.270 177.584 0.059 0.000 1.140 216 A CA -0.592 51.469 52.037 0.040 0.000 0.826 216 A CB 1.252 20.221 19.000 -0.052 0.000 1.332 216 A HN 0.048 nan 8.150 nan 0.000 0.457 217 S N 0.082 115.888 115.700 0.177 0.000 2.563 217 S HA 0.077 4.547 4.470 0.000 0.000 0.294 217 S C 1.530 176.218 174.600 0.146 0.000 1.279 217 S CA 0.349 58.683 58.200 0.224 0.000 1.069 217 S CB 0.115 63.590 63.200 0.458 0.000 0.828 217 S HN 1.719 nan 8.310 nan 0.000 0.497 218 S N 4.898 120.653 115.700 0.091 0.000 2.474 218 S HA -0.084 4.386 4.470 0.000 0.000 0.235 218 S C 1.548 176.184 174.600 0.060 0.000 0.997 218 S CA 0.736 58.962 58.200 0.043 0.000 0.949 218 S CB -0.414 62.798 63.200 0.019 0.000 0.766 218 S HN 0.660 nan 8.310 nan 0.000 0.517 219 L N 1.034 122.307 121.223 0.084 0.000 2.201 219 L HA 0.177 4.517 4.340 0.000 0.000 0.212 219 L C 2.373 179.407 176.870 0.274 0.000 1.105 219 L CA 1.072 55.935 54.840 0.038 0.000 0.775 219 L CB -0.705 41.175 42.059 -0.298 0.000 0.913 219 L HN 0.327 nan 8.230 nan 0.000 0.440 220 L N -1.376 120.053 121.223 0.343 0.000 2.083 220 L HA -0.213 4.127 4.340 0.000 0.000 0.209 220 L C 2.371 179.401 176.870 0.267 0.000 1.083 220 L CA 1.517 56.594 54.840 0.395 0.000 0.752 220 L CB -0.566 41.640 42.059 0.245 0.000 0.899 220 L HN 0.463 nan 8.230 nan 0.000 0.433 221 S N -2.462 113.310 115.700 0.119 0.000 2.826 221 S HA 0.030 4.500 4.470 0.000 0.000 0.193 221 S C 1.943 176.611 174.600 0.112 0.000 0.838 221 S CA 0.363 58.625 58.200 0.104 0.000 0.844 221 S CB -0.176 63.018 63.200 -0.011 0.000 0.816 221 S HN 0.117 nan 8.310 nan 0.000 0.626 222 S N 1.374 117.111 115.700 0.062 0.000 2.387 222 S HA 0.372 4.842 4.470 0.000 0.000 0.230 222 S C 1.163 175.800 174.600 0.062 0.000 1.035 222 S CA 1.081 59.309 58.200 0.047 0.000 1.014 222 S CB -1.107 62.099 63.200 0.010 0.000 0.836 222 S HN 1.379 nan 8.310 nan 0.000 0.466 223 G N 0.218 109.062 108.800 0.073 0.000 2.392 223 G HA2 0.109 4.069 3.960 0.000 0.000 0.677 223 G HA3 0.109 4.069 3.960 0.000 0.000 0.677 223 G C -1.173 173.651 174.900 -0.126 0.000 1.334 223 G CA -0.761 44.368 45.100 0.048 0.000 0.961 223 G HN 0.277 nan 8.290 nan 0.000 0.616 224 F N 1.126 120.753 119.950 -0.538 0.000 2.443 224 F HA 0.765 5.292 4.527 0.000 0.000 0.335 224 F C 0.259 175.808 175.800 -0.419 0.000 1.104 224 F CA -0.733 56.855 58.000 -0.687 0.000 1.013 224 F CB 2.218 40.368 39.000 -1.418 0.000 1.136 224 F HN 0.447 nan 8.300 nan 0.000 0.470 225 S N 7.686 122.634 115.700 -1.254 0.000 2.474 225 S HA 0.392 4.862 4.470 0.000 0.000 0.320 225 S C -2.566 171.148 174.600 -1.477 0.000 1.067 225 S CA -1.148 56.449 58.200 -1.004 0.000 1.127 225 S CB 0.686 63.561 63.200 -0.542 0.000 0.971 225 S HN 0.417 nan 8.310 nan 0.000 0.472 226 P HA 0.198 nan 4.420 nan 0.000 0.269 226 P C -0.398 176.304 177.300 -0.997 0.000 1.209 226 P CA 0.017 62.336 63.100 -1.302 0.000 0.776 226 P CB 0.409 31.573 31.700 -0.892 0.000 0.876 227 D N 1.987 121.682 120.400 -1.176 0.000 3.060 227 D HA 0.223 4.863 4.640 0.000 0.000 0.326 227 D C -1.355 174.676 176.300 -0.449 0.000 1.253 227 D CA -0.244 53.397 54.000 -0.598 0.000 0.737 227 D CB -0.501 40.080 40.800 -0.366 0.000 1.260 227 D HN 0.133 nan 8.370 nan 0.000 0.542 228 F N 0.616 120.342 119.950 -0.372 0.000 2.458 228 F HA 0.780 5.308 4.527 0.000 0.000 0.330 228 F C 0.792 176.415 175.800 -0.295 0.000 1.082 228 F CA -1.376 56.252 58.000 -0.621 0.000 0.995 228 F CB 1.888 40.020 39.000 -1.447 0.000 1.170 228 F HN 0.039 nan 8.300 nan 0.000 0.478 229 A N 1.482 124.360 122.820 0.097 0.000 2.355 229 A HA 0.781 5.101 4.320 0.000 0.000 0.317 229 A C -0.817 177.003 177.584 0.392 0.000 1.094 229 A CA -0.543 51.626 52.037 0.219 0.000 0.764 229 A CB 1.265 20.393 19.000 0.214 0.000 1.230 229 A HN 0.686 nan 8.150 nan 0.000 0.448 230 T N 1.411 116.169 114.554 0.339 0.000 2.848 230 T HA 0.526 4.876 4.350 0.000 0.000 0.285 230 T C -0.975 173.856 174.700 0.219 0.000 0.995 230 T CA -0.407 61.916 62.100 0.372 0.000 0.970 230 T CB 1.425 70.520 68.868 0.378 0.000 0.976 230 T HN 1.111 nan 8.240 nan 0.000 0.441 231 V N 5.295 125.321 119.914 0.186 0.000 2.448 231 V HA 0.704 4.824 4.120 0.000 0.000 0.295 231 V C -1.079 175.103 176.094 0.146 0.000 1.025 231 V CA -0.812 61.566 62.300 0.129 0.000 0.859 231 V CB 0.765 32.641 31.823 0.089 0.000 0.988 231 V HN 0.854 nan 8.190 nan 0.000 0.431 232 I N 6.265 126.940 120.570 0.174 0.000 2.404 232 I HA 0.511 4.682 4.170 0.000 0.000 0.293 232 I C 0.285 176.570 176.117 0.280 0.000 0.992 232 I CA -0.387 61.054 61.300 0.235 0.000 1.149 232 I CB 2.392 40.572 38.000 0.300 0.000 1.315 232 I HN 0.784 nan 8.210 nan 0.000 0.446 233 T N 3.241 117.883 114.554 0.147 0.000 2.895 233 T HA 0.773 5.123 4.350 0.000 0.000 0.283 233 T C -0.564 174.015 174.700 -0.201 0.000 1.014 233 T CA -0.761 61.355 62.100 0.026 0.000 1.037 233 T CB 2.062 70.939 68.868 0.015 0.000 1.006 233 T HN 0.431 nan 8.240 nan 0.000 0.468 234 M N 2.494 121.825 119.600 -0.449 0.000 2.324 234 M HA 0.384 4.865 4.480 0.000 0.000 0.288 234 M C -1.426 174.612 176.300 -0.437 0.000 1.097 234 M CA -0.767 54.112 55.300 -0.703 0.000 0.928 234 M CB 2.088 33.597 32.600 -1.818 0.000 1.648 234 M HN 0.792 nan 8.290 nan 0.000 0.460 235 D N 3.008 123.223 120.400 -0.307 0.000 2.390 235 D HA 0.176 4.817 4.640 0.000 0.000 0.249 235 D C 0.390 176.577 176.300 -0.189 0.000 1.144 235 D CA 0.225 54.105 54.000 -0.199 0.000 0.880 235 D CB 1.146 41.861 40.800 -0.142 0.000 1.182 235 D HN 0.750 nan 8.370 nan 0.000 0.451 236 R N 2.355 122.779 120.500 -0.128 0.000 2.285 236 R HA -0.046 4.294 4.340 0.000 0.000 0.213 236 R C 1.343 177.605 176.300 -0.063 0.000 1.068 236 R CA 0.777 56.826 56.100 -0.085 0.000 1.004 236 R CB 0.387 30.661 30.300 -0.043 0.000 0.873 236 R HN 0.348 nan 8.270 nan 0.000 0.467 237 K N -0.045 120.315 120.400 -0.067 0.000 2.358 237 K HA 0.200 4.520 4.320 0.000 0.000 0.197 237 K C 0.258 176.829 176.600 -0.049 0.000 1.025 237 K CA -0.146 56.112 56.287 -0.048 0.000 1.104 237 K CB 0.959 33.434 32.500 -0.040 0.000 0.855 237 K HN 0.025 nan 8.250 nan 0.000 0.531 238 A N 1.362 124.139 122.820 -0.072 0.000 2.540 238 A HA -0.015 4.305 4.320 0.000 0.000 0.239 238 A C 1.466 179.028 177.584 -0.037 0.000 1.061 238 A CA 0.304 52.304 52.037 -0.063 0.000 0.758 238 A CB 0.559 19.502 19.000 -0.096 0.000 0.991 238 A HN 0.209 nan 8.150 nan 0.000 0.502 239 S N 1.745 117.432 115.700 -0.021 0.000 2.365 239 S HA -0.176 4.295 4.470 0.000 0.000 0.221 239 S C 1.046 175.650 174.600 0.006 0.000 1.037 239 S CA 1.840 60.036 58.200 -0.006 0.000 1.060 239 S CB -0.506 62.693 63.200 -0.001 0.000 0.974 239 S HN 0.806 nan 8.310 nan 0.000 0.427 240 K N 0.916 121.325 120.400 0.014 0.000 2.258 240 K HA 0.286 4.606 4.320 0.000 0.000 0.284 240 K C -0.456 176.180 176.600 0.060 0.000 1.051 240 K CA -0.529 55.782 56.287 0.040 0.000 0.923 240 K CB 0.925 33.455 32.500 0.049 0.000 1.046 240 K HN 0.172 nan 8.250 nan 0.000 0.474 241 Q N 2.431 122.291 119.800 0.101 0.000 2.225 241 Q HA 0.134 4.474 4.340 0.000 0.000 0.259 241 Q C -0.770 175.445 176.000 0.357 0.000 0.872 241 Q CA 0.136 56.052 55.803 0.188 0.000 1.042 241 Q CB 0.799 29.624 28.738 0.145 0.000 1.142 241 Q HN 0.666 nan 8.270 nan 0.000 0.463 242 Q N -0.155 119.819 119.800 0.291 0.000 2.372 242 Q HA 0.549 4.889 4.340 0.000 0.000 0.273 242 Q C -1.018 175.137 176.000 0.259 0.000 1.078 242 Q CA -0.292 55.656 55.803 0.242 0.000 0.806 242 Q CB 2.468 31.277 28.738 0.118 0.000 1.332 242 Q HN -0.049 nan 8.270 nan 0.000 0.435 243 T N 1.610 116.303 114.554 0.231 0.000 2.912 243 T HA 0.452 4.802 4.350 0.000 0.000 0.299 243 T C -0.873 173.901 174.700 0.123 0.000 1.052 243 T CA -0.877 61.358 62.100 0.225 0.000 0.996 243 T CB 1.062 70.171 68.868 0.401 0.000 1.070 243 T HN 0.379 nan 8.240 nan 0.000 0.465 244 N N 1.792 120.559 118.700 0.112 0.000 2.456 244 N HA 0.684 5.424 4.740 0.000 0.000 0.296 244 N C -1.052 174.522 175.510 0.107 0.000 1.102 244 N CA -0.516 52.589 53.050 0.091 0.000 0.924 244 N CB 2.050 40.581 38.487 0.072 0.000 1.186 244 N HN 0.633 nan 8.380 nan 0.000 0.492 245 I N 0.471 121.115 120.570 0.123 0.000 2.692 245 I HA 0.248 4.418 4.170 0.000 0.000 0.293 245 I C -1.481 174.748 176.117 0.187 0.000 1.200 245 I CA -0.676 60.707 61.300 0.139 0.000 1.036 245 I CB 1.880 39.951 38.000 0.120 0.000 1.258 245 I HN 0.258 nan 8.210 nan 0.000 0.421 246 D N 6.800 127.297 120.400 0.162 0.000 2.168 246 D HA 0.464 5.105 4.640 0.000 0.000 0.246 246 D C -0.801 175.630 176.300 0.219 0.000 1.050 246 D CA -0.100 54.004 54.000 0.172 0.000 0.857 246 D CB 2.758 43.625 40.800 0.111 0.000 1.169 246 D HN 0.118 nan 8.370 nan 0.000 0.453 247 V N 2.927 123.012 119.914 0.284 0.000 2.540 247 V HA 0.421 4.541 4.120 0.000 0.000 0.302 247 V C -0.315 175.962 176.094 0.305 0.000 1.035 247 V CA -0.724 61.772 62.300 0.326 0.000 0.873 247 V CB 1.662 33.739 31.823 0.423 0.000 0.992 247 V HN 0.328 nan 8.190 nan 0.000 0.428 248 I N 4.916 125.682 120.570 0.325 0.000 2.418 248 I HA 0.441 4.611 4.170 0.000 0.000 0.287 248 I C -0.696 175.688 176.117 0.445 0.000 1.008 248 I CA -0.360 61.124 61.300 0.308 0.000 1.104 248 I CB 1.479 39.597 38.000 0.197 0.000 1.264 248 I HN 0.450 nan 8.210 nan 0.000 0.438 249 Y N 4.392 124.782 120.300 0.151 0.000 2.330 249 Y HA 0.593 5.144 4.550 0.000 0.000 0.336 249 Y C 0.300 176.293 175.900 0.156 0.000 1.036 249 Y CA -0.512 57.694 58.100 0.177 0.000 1.125 249 Y CB 1.676 40.229 38.460 0.155 0.000 1.194 249 Y HN 0.520 nan 8.280 nan 0.000 0.469 250 E N 3.461 123.824 120.200 0.272 0.000 2.356 250 E HA 0.427 4.777 4.350 0.000 0.000 0.275 250 E C -1.579 175.129 176.600 0.181 0.000 0.904 250 E CA -1.094 55.422 56.400 0.194 0.000 0.757 250 E CB 1.960 31.746 29.700 0.143 0.000 1.232 250 E HN 0.632 nan 8.360 nan 0.000 0.442 251 R N 3.259 123.824 120.500 0.109 0.000 2.502 251 R HA 0.446 4.786 4.340 0.000 0.000 0.300 251 R C -1.806 174.468 176.300 -0.043 0.000 0.984 251 R CA -0.557 55.549 56.100 0.010 0.000 0.882 251 R CB 1.596 31.914 30.300 0.031 0.000 1.180 251 R HN 0.272 nan 8.270 nan 0.000 0.444 252 V N 5.190 125.038 119.914 -0.111 0.000 2.394 252 V HA 0.516 4.636 4.120 0.000 0.000 0.282 252 V C 0.084 176.070 176.094 -0.179 0.000 1.031 252 V CA -0.643 61.599 62.300 -0.097 0.000 0.881 252 V CB 1.511 33.282 31.823 -0.087 0.000 0.982 252 V HN 0.734 nan 8.190 nan 0.000 0.451 253 R N 2.438 122.876 120.500 -0.104 0.000 2.637 253 R HA 0.593 4.933 4.340 0.000 0.000 0.291 253 R C -1.351 174.828 176.300 -0.201 0.000 0.963 253 R CA -0.850 55.156 56.100 -0.158 0.000 0.901 253 R CB 1.903 32.226 30.300 0.039 0.000 1.160 253 R HN 0.639 nan 8.270 nan 0.000 0.457 254 D N 0.062 120.121 120.400 -0.568 0.000 2.385 254 D HA 0.190 4.830 4.640 0.000 0.000 0.254 254 D C -1.039 175.191 176.300 -0.115 0.000 1.053 254 D CA -0.173 53.537 54.000 -0.484 0.000 0.992 254 D CB 1.201 41.522 40.800 -0.800 0.000 1.145 254 D HN 0.284 nan 8.370 nan 0.000 0.523 255 D N 0.063 120.527 120.400 0.107 0.000 2.471 255 D HA 0.150 4.791 4.640 0.000 0.000 0.245 255 D C -1.623 174.986 176.300 0.515 0.000 1.116 255 D CA -0.557 53.650 54.000 0.344 0.000 0.853 255 D CB 0.289 41.153 40.800 0.106 0.000 1.123 255 D HN 0.263 nan 8.370 nan 0.000 0.540 256 Y N 4.145 124.760 120.300 0.526 0.000 2.504 256 Y HA 0.307 4.857 4.550 0.000 0.000 0.339 256 Y C -0.524 175.645 175.900 0.447 0.000 0.974 256 Y CA -0.609 57.784 58.100 0.488 0.000 1.232 256 Y CB 0.539 39.320 38.460 0.534 0.000 1.108 256 Y HN 0.219 nan 8.280 nan 0.000 0.509 257 Q N 6.352 126.171 119.800 0.033 0.000 2.230 257 Q HA 0.458 4.798 4.340 0.000 0.000 0.253 257 Q C -1.153 174.801 176.000 -0.076 0.000 0.919 257 Q CA -0.623 55.227 55.803 0.079 0.000 0.908 257 Q CB 2.753 31.567 28.738 0.126 0.000 1.245 257 Q HN 0.783 nan 8.270 nan 0.000 0.437 258 L N 3.565 124.831 121.223 0.072 0.000 2.386 258 L HA 0.485 4.825 4.340 0.000 0.000 0.271 258 L C -0.457 176.589 176.870 0.293 0.000 0.993 258 L CA -0.774 54.081 54.840 0.024 0.000 0.819 258 L CB 1.624 43.492 42.059 -0.318 0.000 1.294 258 L HN 0.687 nan 8.230 nan 0.000 0.414 259 H N 1.083 120.316 119.070 0.271 0.000 2.930 259 H HA 0.205 4.762 4.556 0.000 0.000 0.371 259 H C -1.773 173.762 175.328 0.345 0.000 1.169 259 H CA -0.870 55.370 56.048 0.320 0.000 1.157 259 H CB 1.599 31.456 29.762 0.158 0.000 1.789 259 H HN 0.728 nan 8.280 nan 0.000 0.547 260 W N 4.453 125.717 121.300 -0.061 0.000 2.272 260 W HA 0.237 4.898 4.660 0.001 0.000 0.318 260 W C -0.496 175.859 176.519 -0.272 0.000 1.255 260 W CA 0.008 57.047 57.345 -0.511 0.000 1.200 260 W CB 1.388 30.433 29.460 -0.692 0.000 1.170 260 W HN 0.774 nan 8.180 nan 0.000 0.549 261 T N 2.224 116.214 114.554 -0.939 0.000 3.350 261 T HA 0.188 4.538 4.350 0.000 0.000 0.246 261 T C 0.755 174.995 174.700 -0.766 0.000 1.284 261 T CA 0.171 61.902 62.100 -0.615 0.000 1.329 261 T CB 0.530 69.117 68.868 -0.468 0.000 1.033 261 T HN 0.689 nan 8.240 nan 0.000 0.632 262 S N 1.227 116.467 115.700 -0.768 0.000 1.998 262 S HA -0.333 4.137 4.470 0.000 0.000 0.225 262 S C 1.522 175.828 174.600 -0.489 0.000 1.062 262 S CA 3.497 61.465 58.200 -0.387 0.000 1.630 262 S CB -1.796 61.274 63.200 -0.216 0.000 2.147 262 S HN 1.333 nan 8.310 nan 0.000 0.569 263 T N -1.071 112.951 114.554 -0.886 0.000 2.989 263 T HA 0.389 4.739 4.350 0.000 0.000 0.250 263 T C 0.357 174.405 174.700 -1.087 0.000 0.981 263 T CA 0.545 62.242 62.100 -0.673 0.000 0.980 263 T CB -0.042 68.597 68.868 -0.381 0.000 1.133 263 T HN 0.934 nan 8.240 nan 0.000 0.489 264 N N -0.857 116.969 118.700 -1.457 0.000 2.972 264 N HA 0.278 5.018 4.740 0.000 0.000 0.262 264 N C -1.784 173.112 175.510 -1.023 0.000 1.478 264 N CA -0.873 51.522 53.050 -1.092 0.000 0.841 264 N CB 0.666 38.897 38.487 -0.428 0.000 1.512 264 N HN 0.275 nan 8.380 nan 0.000 0.548 265 W N 0.309 121.486 121.300 -0.205 0.000 2.313 265 W HA 0.530 5.190 4.660 0.000 0.000 0.328 265 W C 0.604 176.985 176.519 -0.230 0.000 1.197 265 W CA -0.376 56.891 57.345 -0.130 0.000 1.235 265 W CB 0.983 30.469 29.460 0.042 0.000 1.158 265 W HN 0.372 nan 8.180 nan 0.000 0.578 266 K N 1.183 121.503 120.400 -0.133 0.000 2.468 266 K HA 0.699 5.019 4.320 0.000 0.000 0.252 266 K C -0.432 176.089 176.600 -0.130 0.000 0.932 266 K CA -0.701 55.447 56.287 -0.232 0.000 0.794 266 K CB 1.621 33.870 32.500 -0.419 0.000 1.241 266 K HN 0.665 nan 8.250 nan 0.000 0.428 267 G N 0.886 109.635 108.800 -0.085 0.000 2.453 267 G HA2 0.630 4.590 3.960 0.000 0.000 0.323 267 G HA3 0.630 4.590 3.960 0.000 0.000 0.323 267 G C -1.049 173.881 174.900 0.049 0.000 1.198 267 G CA -0.620 44.405 45.100 -0.125 0.000 0.959 267 G HN 0.573 nan 8.290 nan 0.000 0.482 268 T N -1.546 113.022 114.554 0.024 0.000 2.916 268 T HA 0.616 4.966 4.350 0.000 0.000 0.305 268 T C -1.022 173.821 174.700 0.238 0.000 1.119 268 T CA -1.014 61.241 62.100 0.258 0.000 1.008 268 T CB 2.231 71.250 68.868 0.251 0.000 1.129 268 T HN 0.517 nan 8.240 nan 0.000 0.480 269 N N 0.511 119.416 118.700 0.340 0.000 2.346 269 N HA 0.532 5.272 4.740 0.000 0.000 0.289 269 N C -1.274 174.383 175.510 0.246 0.000 1.027 269 N CA -0.368 52.922 53.050 0.400 0.000 0.864 269 N CB 1.969 40.760 38.487 0.508 0.000 1.370 269 N HN 0.726 nan 8.380 nan 0.000 0.481 270 T N 2.952 117.616 114.554 0.184 0.000 2.767 270 T HA 0.325 4.676 4.350 0.000 0.000 0.284 270 T C -0.249 174.448 174.700 -0.005 0.000 0.973 270 T CA -0.529 61.600 62.100 0.048 0.000 0.996 270 T CB 0.594 69.444 68.868 -0.030 0.000 0.927 270 T HN 0.315 nan 8.240 nan 0.000 0.456 271 K N 2.568 122.953 120.400 -0.025 0.000 2.249 271 K HA 0.211 4.532 4.320 0.000 0.000 0.280 271 K C -0.276 176.247 176.600 -0.129 0.000 1.033 271 K CA -0.654 55.594 56.287 -0.064 0.000 0.946 271 K CB 0.458 32.947 32.500 -0.018 0.000 1.005 271 K HN 0.561 nan 8.250 nan 0.000 0.469 272 D N 1.799 122.100 120.400 -0.164 0.000 2.697 272 D HA -0.200 4.441 4.640 0.000 0.000 0.235 272 D C 0.606 176.777 176.300 -0.215 0.000 1.167 272 D CA 0.918 54.822 54.000 -0.159 0.000 0.656 272 D CB -0.643 40.095 40.800 -0.103 0.000 1.025 272 D HN 0.618 nan 8.370 nan 0.000 0.419 273 K N -1.026 119.162 120.400 -0.354 0.000 2.103 273 K HA -0.079 4.242 4.320 0.000 0.000 0.204 273 K C 0.405 176.610 176.600 -0.658 0.000 1.052 273 K CA 0.946 56.845 56.287 -0.648 0.000 0.945 273 K CB 0.364 32.164 32.500 -1.166 0.000 0.722 273 K HN 0.277 nan 8.250 nan 0.000 0.443 274 W N -0.060 121.164 121.300 -0.127 0.000 2.864 274 W HA 0.321 4.981 4.660 0.000 0.000 0.343 274 W C -1.034 175.418 176.519 -0.111 0.000 1.109 274 W CA -0.724 56.551 57.345 -0.116 0.000 1.192 274 W CB 1.661 31.032 29.460 -0.147 0.000 1.426 274 W HN -0.294 nan 8.180 nan 0.000 0.529 275 T N 1.985 116.634 114.554 0.159 0.000 3.050 275 T HA 0.137 4.487 4.350 0.000 0.000 0.310 275 T C -0.928 173.812 174.700 0.067 0.000 0.978 275 T CA -0.597 61.547 62.100 0.073 0.000 1.013 275 T CB 1.121 70.013 68.868 0.040 0.000 1.000 275 T HN 0.095 nan 8.240 nan 0.000 0.447 276 D N 3.116 123.546 120.400 0.049 0.000 2.380 276 D HA 0.206 4.847 4.640 0.000 0.000 0.230 276 D C 0.243 176.581 176.300 0.064 0.000 1.154 276 D CA -0.350 53.674 54.000 0.040 0.000 0.859 276 D CB 1.402 42.213 40.800 0.020 0.000 1.045 276 D HN 0.309 nan 8.370 nan 0.000 0.495 277 R N 1.102 121.638 120.500 0.060 0.000 2.393 277 R HA 0.401 4.741 4.340 0.000 0.000 0.310 277 R C -0.951 175.391 176.300 0.070 0.000 0.968 277 R CA -0.527 55.619 56.100 0.077 0.000 0.867 277 R CB 1.160 31.498 30.300 0.065 0.000 1.124 277 R HN 0.240 nan 8.270 nan 0.000 0.450 278 S N 2.487 118.248 115.700 0.102 0.000 2.774 278 S HA 0.315 4.785 4.470 0.000 0.000 0.297 278 S C -1.292 173.362 174.600 0.089 0.000 1.143 278 S CA -0.454 57.788 58.200 0.069 0.000 1.090 278 S CB 1.326 64.559 63.200 0.054 0.000 1.019 278 S HN 0.603 nan 8.310 nan 0.000 0.482 279 S N 3.237 118.969 115.700 0.053 0.000 2.621 279 S HA 0.727 5.197 4.470 0.000 0.000 0.302 279 S C -1.024 173.580 174.600 0.006 0.000 1.093 279 S CA -0.465 57.772 58.200 0.061 0.000 1.017 279 S CB 1.456 64.690 63.200 0.057 0.000 1.077 279 S HN 0.832 nan 8.310 nan 0.000 0.517 280 E N 1.198 121.403 120.200 0.009 0.000 2.354 280 E HA 0.328 4.679 4.350 0.000 0.000 0.283 280 E C -1.365 175.153 176.600 -0.137 0.000 0.938 280 E CA -0.607 55.721 56.400 -0.121 0.000 0.777 280 E CB 1.410 30.974 29.700 -0.227 0.000 1.222 280 E HN 0.637 nan 8.360 nan 0.000 0.423 281 R N 3.459 123.834 120.500 -0.208 0.000 2.368 281 R HA 0.416 4.757 4.340 0.000 0.000 0.302 281 R C -1.517 174.620 176.300 -0.272 0.000 1.002 281 R CA -0.143 55.885 56.100 -0.120 0.000 0.929 281 R CB 0.645 30.912 30.300 -0.054 0.000 1.073 281 R HN 0.431 nan 8.270 nan 0.000 0.464 282 Y N 1.993 122.291 120.300 -0.004 0.000 2.485 282 Y HA 0.392 4.942 4.550 0.000 0.000 0.345 282 Y C -0.227 175.651 175.900 -0.037 0.000 0.998 282 Y CA -0.836 57.248 58.100 -0.028 0.000 1.059 282 Y CB 2.193 40.628 38.460 -0.041 0.000 1.234 282 Y HN 0.333 nan 8.280 nan 0.000 0.461 283 K N 3.254 123.714 120.400 0.099 0.000 2.206 283 K HA 0.593 4.913 4.320 0.000 0.000 0.264 283 K C -1.301 175.281 176.600 -0.030 0.000 0.967 283 K CA -0.485 55.821 56.287 0.031 0.000 0.844 283 K CB 1.757 34.263 32.500 0.009 0.000 1.099 283 K HN 0.523 nan 8.250 nan 0.000 0.441 284 I N 2.173 122.704 120.570 -0.066 0.000 2.355 284 I HA 0.095 4.265 4.170 0.000 0.000 0.288 284 I C -0.500 175.504 176.117 -0.189 0.000 0.999 284 I CA -0.502 60.681 61.300 -0.196 0.000 1.163 284 I CB 1.308 39.094 38.000 -0.355 0.000 1.316 284 I HN 0.513 nan 8.210 nan 0.000 0.454 285 D N 6.045 126.324 120.400 -0.202 0.000 2.454 285 D HA 0.133 4.773 4.640 0.000 0.000 0.225 285 D C 0.380 176.542 176.300 -0.231 0.000 1.081 285 D CA -0.413 53.505 54.000 -0.137 0.000 0.864 285 D CB 0.729 41.458 40.800 -0.117 0.000 1.040 285 D HN 0.395 nan 8.370 nan 0.000 0.517 286 W N 2.357 123.639 121.300 -0.030 0.000 2.465 286 W HA 0.012 4.672 4.660 0.000 0.000 0.268 286 W C 1.949 178.394 176.519 -0.123 0.000 1.242 286 W CA 0.109 57.436 57.345 -0.030 0.000 1.248 286 W CB 0.280 29.787 29.460 0.078 0.000 1.118 286 W HN 0.485 nan 8.180 nan 0.000 0.587 287 E N 0.088 120.340 120.200 0.087 0.000 2.086 287 E HA -0.085 4.265 4.350 0.000 0.000 0.190 287 E C 1.764 178.321 176.600 -0.071 0.000 0.975 287 E CA 0.821 57.235 56.400 0.023 0.000 0.813 287 E CB -0.077 29.642 29.700 0.033 0.000 0.768 287 E HN 0.205 nan 8.360 nan 0.000 0.457 288 K N 0.491 120.809 120.400 -0.137 0.000 2.379 288 K HA 0.040 4.360 4.320 0.000 0.000 0.194 288 K C -0.422 175.986 176.600 -0.320 0.000 1.031 288 K CA 0.148 56.334 56.287 -0.169 0.000 1.037 288 K CB 0.455 32.877 32.500 -0.130 0.000 0.824 288 K HN 0.016 nan 8.250 nan 0.000 0.516 289 E N 1.345 121.180 120.200 -0.608 0.000 2.246 289 E HA -0.206 4.144 4.350 0.000 0.000 0.211 289 E C -1.151 174.843 176.600 -1.010 0.000 1.278 289 E CA 0.582 56.176 56.400 -1.345 0.000 0.694 289 E CB -1.191 28.080 29.700 -0.716 0.000 1.166 289 E HN 0.386 nan 8.360 nan 0.000 0.370 290 E N 0.067 119.816 120.200 -0.751 0.000 2.340 290 E HA 0.631 4.981 4.350 0.000 0.000 0.273 290 E C -0.575 175.874 176.600 -0.252 0.000 0.891 290 E CA -0.763 55.484 56.400 -0.255 0.000 0.757 290 E CB 2.259 31.877 29.700 -0.137 0.000 1.231 290 E HN 0.109 nan 8.360 nan 0.000 0.439 291 M N 2.142 121.500 119.600 -0.404 0.000 2.326 291 M HA 0.417 4.898 4.480 0.000 0.000 0.306 291 M C -1.370 174.835 176.300 -0.159 0.000 1.054 291 M CA -0.228 54.795 55.300 -0.462 0.000 0.922 291 M CB 1.924 33.870 32.600 -1.090 0.000 1.632 291 M HN 0.720 nan 8.290 nan 0.000 0.436 292 T N 0.452 114.996 114.554 -0.017 0.000 2.883 292 T HA 0.748 5.098 4.350 0.000 0.000 0.296 292 T C -1.005 173.763 174.700 0.114 0.000 1.117 292 T CA -0.949 61.192 62.100 0.068 0.000 1.006 292 T CB 1.639 70.521 68.868 0.023 0.000 1.191 292 T HN 0.758 nan 8.240 nan 0.000 0.508 293 N N 0.000 118.733 118.700 0.055 0.000 1.763 293 N HA 0.000 4.740 4.740 0.000 0.000 0.220 293 N CA 0.000 52.980 53.050 -0.117 0.000 0.885 293 N CB 0.000 38.307 38.487 -0.300 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667