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 3m3r_1_A 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 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 0.972 121.373 120.400 0.001 0.000 2.170 2 D HA -0.229 4.412 4.640 0.001 0.000 0.193 2 D C 2.261 178.563 176.300 0.002 0.000 1.004 2 D CA 2.762 56.763 54.000 0.001 0.000 0.860 2 D CB 0.026 40.825 40.800 -0.002 0.000 0.931 2 D HN 0.752 nan 8.370 nan 0.000 0.448 3 S N 0.246 115.947 115.700 0.002 0.000 2.382 3 S HA -0.192 4.278 4.470 0.001 0.000 0.228 3 S C 1.501 176.103 174.600 0.004 0.000 1.027 3 S CA 1.177 59.379 58.200 0.002 0.000 0.991 3 S CB -0.265 62.937 63.200 0.002 0.000 0.823 3 S HN 0.147 nan 8.310 nan 0.000 0.469 4 D N 2.232 122.635 120.400 0.005 0.000 2.263 4 D HA -0.028 4.613 4.640 0.001 0.000 0.208 4 D C 1.526 177.829 176.300 0.005 0.000 0.971 4 D CA 1.318 55.321 54.000 0.006 0.000 0.867 4 D CB -0.250 40.555 40.800 0.007 0.000 0.929 4 D HN 0.793 nan 8.370 nan 0.000 0.492 5 I N -2.834 117.739 120.570 0.005 0.000 3.762 5 I HA 0.255 4.426 4.170 0.001 0.000 0.333 5 I C -0.710 175.409 176.117 0.004 0.000 1.566 5 I CA -0.481 60.822 61.300 0.005 0.000 1.129 5 I CB -0.352 37.652 38.000 0.006 0.000 1.218 5 I HN -0.296 nan 8.210 nan 0.000 0.456 6 N N 1.241 119.944 118.700 0.004 0.000 2.741 6 N HA -0.165 4.575 4.740 0.001 0.000 0.250 6 N C -0.520 174.991 175.510 0.003 0.000 1.115 6 N CA 0.958 54.009 53.050 0.003 0.000 0.724 6 N CB -1.346 37.143 38.487 0.003 0.000 1.090 6 N HN 0.578 nan 8.380 nan 0.000 0.558 7 I N 0.140 120.711 120.570 0.003 0.000 2.493 7 I HA 0.177 4.347 4.170 0.001 0.000 0.298 7 I C 0.743 176.861 176.117 0.001 0.000 0.998 7 I CA -0.976 60.325 61.300 0.002 0.000 1.137 7 I CB 1.677 39.678 38.000 0.003 0.000 1.310 7 I HN 0.008 nan 8.210 nan 0.000 0.445 8 K N 3.867 124.268 120.400 0.001 0.000 2.472 8 K HA 0.052 4.372 4.320 0.001 0.000 0.280 8 K C -0.254 176.345 176.600 -0.002 0.000 1.028 8 K CA 0.027 56.314 56.287 -0.000 0.000 1.045 8 K CB 0.402 32.901 32.500 -0.000 0.000 0.902 8 K HN 0.602 nan 8.250 nan 0.000 0.478 9 T N 3.271 117.823 114.554 -0.003 0.000 2.933 9 T HA 0.088 4.439 4.350 0.001 0.000 0.306 9 T C 1.165 175.861 174.700 -0.007 0.000 1.045 9 T CA 1.131 63.227 62.100 -0.005 0.000 1.143 9 T CB 0.478 69.343 68.868 -0.006 0.000 1.003 9 T HN 0.893 nan 8.240 nan 0.000 0.540 10 G N 2.923 111.717 108.800 -0.010 0.000 2.205 10 G HA2 -0.345 3.616 3.960 0.001 0.000 0.261 10 G HA3 -0.345 3.616 3.960 0.001 0.000 0.261 10 G C 1.195 176.088 174.900 -0.012 0.000 0.980 10 G CA 0.656 45.748 45.100 -0.013 0.000 0.632 10 G HN 0.756 nan 8.290 nan 0.000 0.533 11 T N 0.818 115.368 114.554 -0.007 0.000 2.737 11 T HA -0.109 4.242 4.350 0.001 0.000 0.269 11 T C 2.509 177.205 174.700 -0.006 0.000 1.040 11 T CA 2.847 64.944 62.100 -0.004 0.000 1.142 11 T CB -0.387 68.481 68.868 -0.001 0.000 0.861 11 T HN 1.175 nan 8.240 nan 0.000 0.456 12 T N -0.901 113.648 114.554 -0.008 0.000 3.086 12 T HA 0.136 4.487 4.350 0.001 0.000 0.250 12 T C 0.220 174.904 174.700 -0.027 0.000 1.074 12 T CA -0.474 61.621 62.100 -0.010 0.000 0.988 12 T CB 0.014 68.880 68.868 -0.003 0.000 0.988 12 T HN 0.076 nan 8.240 nan 0.000 0.530 13 D N 1.373 121.754 120.400 -0.033 0.000 2.357 13 D HA 0.367 5.007 4.640 0.001 0.000 0.242 13 D C 0.227 176.483 176.300 -0.073 0.000 1.153 13 D CA -0.230 53.738 54.000 -0.053 0.000 0.918 13 D CB 1.085 41.860 40.800 -0.042 0.000 1.181 13 D HN 0.335 nan 8.370 nan 0.000 0.435 14 I N -0.573 119.930 120.570 -0.113 0.000 2.577 14 I HA 0.404 4.575 4.170 0.001 0.000 0.305 14 I C 1.369 177.441 176.117 -0.075 0.000 0.986 14 I CA -0.169 61.045 61.300 -0.144 0.000 1.189 14 I CB 1.766 39.577 38.000 -0.315 0.000 1.355 14 I HN 0.630 nan 8.210 nan 0.000 0.476 15 G N 2.735 111.509 108.800 -0.044 0.000 2.229 15 G HA2 -0.224 3.737 3.960 0.001 0.000 0.189 15 G HA3 -0.224 3.737 3.960 0.001 0.000 0.189 15 G C 0.237 175.140 174.900 0.005 0.000 1.000 15 G CA 0.024 45.120 45.100 -0.007 0.000 0.663 15 G HN 0.782 nan 8.290 nan 0.000 0.493 16 S N -0.093 115.607 115.700 0.000 0.000 2.585 16 S HA 0.406 4.877 4.470 0.001 0.000 0.273 16 S C 0.805 175.414 174.600 0.015 0.000 1.339 16 S CA 0.946 59.150 58.200 0.006 0.000 1.028 16 S CB 0.996 64.197 63.200 0.003 0.000 0.906 16 S HN 1.316 nan 8.310 nan 0.000 0.528 17 N N 0.561 119.270 118.700 0.015 0.000 2.716 17 N HA -0.167 4.574 4.740 0.001 0.000 0.250 17 N C -1.127 174.398 175.510 0.026 0.000 1.033 17 N CA 0.883 53.944 53.050 0.019 0.000 0.727 17 N CB -1.059 37.438 38.487 0.018 0.000 0.950 17 N HN 0.787 nan 8.380 nan 0.000 0.541 18 T N 0.412 114.983 114.554 0.029 0.000 2.886 18 T HA 0.237 4.588 4.350 0.001 0.000 0.292 18 T C -0.360 174.364 174.700 0.040 0.000 1.012 18 T CA -0.369 61.755 62.100 0.040 0.000 0.982 18 T CB 1.834 70.731 68.868 0.049 0.000 1.018 18 T HN -0.019 nan 8.240 nan 0.000 0.451 19 T N 2.941 117.521 114.554 0.044 0.000 2.723 19 T HA 0.391 4.742 4.350 0.001 0.000 0.297 19 T C 0.261 174.996 174.700 0.058 0.000 0.925 19 T CA -0.361 61.764 62.100 0.041 0.000 1.030 19 T CB 0.256 69.143 68.868 0.032 0.000 0.905 19 T HN 0.321 nan 8.240 nan 0.000 0.502 20 V N 5.574 125.523 119.914 0.058 0.000 2.465 20 V HA 0.349 4.470 4.120 0.001 0.000 0.279 20 V C 0.268 176.406 176.094 0.072 0.000 1.045 20 V CA -0.710 61.637 62.300 0.078 0.000 0.938 20 V CB 1.105 32.967 31.823 0.064 0.000 0.986 20 V HN 0.604 nan 8.190 nan 0.000 0.467 21 K N 3.564 124.035 120.400 0.119 0.000 2.235 21 K HA 0.604 4.925 4.320 0.001 0.000 0.266 21 K C 0.055 176.721 176.600 0.109 0.000 0.980 21 K CA -0.302 56.047 56.287 0.104 0.000 0.849 21 K CB 1.920 34.476 32.500 0.093 0.000 1.098 21 K HN 0.937 nan 8.250 nan 0.000 0.445 22 T N -1.532 112.980 114.554 -0.070 0.000 2.910 22 T HA 0.897 5.248 4.350 0.001 0.000 0.287 22 T C 0.146 174.449 174.700 -0.661 0.000 1.050 22 T CA -1.006 60.849 62.100 -0.409 0.000 1.011 22 T CB 2.324 70.972 68.868 -0.366 0.000 1.195 22 T HN 0.524 nan 8.240 nan 0.000 0.540 23 G N -0.219 107.785 108.800 -1.327 0.000 2.601 23 G HA2 0.533 4.494 3.960 0.001 0.000 0.291 23 G HA3 0.533 4.494 3.960 0.001 0.000 0.291 23 G C -2.297 172.153 174.900 -0.751 0.000 1.456 23 G CA -0.701 43.786 45.100 -1.021 0.000 0.804 23 G HN 0.737 nan 8.290 nan 0.000 0.499 24 D N -0.132 120.146 120.400 -0.203 0.000 2.481 24 D HA 0.614 5.254 4.640 0.001 0.000 0.244 24 D C -1.120 175.228 176.300 0.080 0.000 1.057 24 D CA -0.306 53.695 54.000 0.002 0.000 0.848 24 D CB 2.563 43.406 40.800 0.072 0.000 1.388 24 D HN 0.083 nan 8.370 nan 0.000 0.475 25 L N 2.566 123.852 121.223 0.104 0.000 2.446 25 L HA 0.337 4.678 4.340 0.001 0.000 0.268 25 L C -0.746 176.177 176.870 0.089 0.000 0.975 25 L CA -0.806 54.116 54.840 0.136 0.000 0.848 25 L CB 1.746 43.934 42.059 0.214 0.000 1.225 25 L HN 0.116 nan 8.230 nan 0.000 0.410 26 V N 2.445 122.399 119.914 0.065 0.000 2.459 26 V HA 0.780 4.901 4.120 0.001 0.000 0.295 26 V C -0.062 176.045 176.094 0.021 0.000 1.029 26 V CA -0.401 61.901 62.300 0.003 0.000 0.874 26 V CB 2.097 33.938 31.823 0.031 0.000 0.985 26 V HN 0.785 nan 8.190 nan 0.000 0.438 27 T N 4.225 118.761 114.554 -0.030 0.000 2.881 27 T HA 0.471 4.822 4.350 0.001 0.000 0.290 27 T C -1.506 173.217 174.700 0.040 0.000 1.000 27 T CA -0.389 61.712 62.100 0.002 0.000 0.978 27 T CB 1.307 70.148 68.868 -0.045 0.000 0.997 27 T HN 0.523 nan 8.240 nan 0.000 0.443 28 Y N 2.972 123.263 120.300 -0.014 0.000 2.328 28 Y HA 0.420 4.971 4.550 0.001 0.000 0.333 28 Y C -0.552 175.353 175.900 0.008 0.000 0.958 28 Y CA -1.485 56.630 58.100 0.025 0.000 1.167 28 Y CB 0.955 39.465 38.460 0.083 0.000 1.151 28 Y HN 0.528 nan 8.280 nan 0.000 0.470 29 D N 6.241 126.251 120.400 -0.650 0.000 2.441 29 D HA 0.090 4.731 4.640 0.001 0.000 0.221 29 D C 0.864 176.710 176.300 -0.757 0.000 1.156 29 D CA 0.103 53.803 54.000 -0.500 0.000 0.896 29 D CB 0.932 41.563 40.800 -0.283 0.000 1.028 29 D HN 0.801 nan 8.370 nan 0.000 0.509 30 K N 3.169 123.246 120.400 -0.537 0.000 2.026 30 K HA -0.179 4.142 4.320 0.001 0.000 0.208 30 K C 1.550 178.066 176.600 -0.140 0.000 1.048 30 K CA 0.961 57.088 56.287 -0.267 0.000 0.929 30 K CB 0.151 32.672 32.500 0.036 0.000 0.713 30 K HN 0.484 nan 8.250 nan 0.000 0.439 31 E N 0.313 120.446 120.200 -0.112 0.000 2.058 31 E HA -0.200 4.150 4.350 0.001 0.000 0.194 31 E C 1.248 177.807 176.600 -0.070 0.000 0.997 31 E CA 1.259 57.618 56.400 -0.068 0.000 0.801 31 E CB 0.057 29.724 29.700 -0.055 0.000 0.746 31 E HN 0.348 nan 8.360 nan 0.000 0.450 32 N N -0.417 118.225 118.700 -0.096 0.000 2.336 32 N HA 0.017 4.758 4.740 0.001 0.000 0.189 32 N C 0.345 175.833 175.510 -0.036 0.000 1.113 32 N CA 0.864 53.882 53.050 -0.053 0.000 0.858 32 N CB 0.924 39.393 38.487 -0.030 0.000 0.970 32 N HN 0.263 nan 8.380 nan 0.000 0.471 33 G N 1.758 110.499 108.800 -0.099 0.000 2.359 33 G HA2 -0.275 3.686 3.960 0.001 0.000 0.298 33 G HA3 -0.275 3.686 3.960 0.001 0.000 0.298 33 G C -0.267 174.669 174.900 0.061 0.000 1.030 33 G CA 0.152 45.255 45.100 0.006 0.000 1.149 33 G HN 0.226 nan 8.290 nan 0.000 0.512 34 M N 0.844 120.384 119.600 -0.100 0.000 2.213 34 M HA 0.257 4.738 4.480 0.001 0.000 0.286 34 M C -0.229 176.146 176.300 0.125 0.000 1.008 34 M CA -0.705 54.641 55.300 0.075 0.000 0.937 34 M CB 2.176 34.817 32.600 0.069 0.000 1.600 34 M HN 0.400 nan 8.290 nan 0.000 0.450 35 H N 4.774 123.987 119.070 0.239 0.000 2.741 35 H HA 0.346 4.903 4.556 0.001 0.000 0.282 35 H C -1.207 174.173 175.328 0.087 0.000 1.122 35 H CA -0.198 56.011 56.048 0.268 0.000 1.293 35 H CB 0.720 30.604 29.762 0.203 0.000 1.415 35 H HN 0.620 nan 8.280 nan 0.000 0.472 36 K N 4.853 125.061 120.400 -0.320 0.000 2.213 36 K HA 0.255 4.576 4.320 0.001 0.000 0.270 36 K C -0.259 176.119 176.600 -0.370 0.000 1.002 36 K CA -0.902 55.101 56.287 -0.474 0.000 0.868 36 K CB 1.855 33.928 32.500 -0.713 0.000 1.093 36 K HN 0.357 nan 8.250 nan 0.000 0.454 37 K N 3.152 123.421 120.400 -0.218 0.000 2.443 37 K HA 0.325 4.646 4.320 0.001 0.000 0.252 37 K C -1.542 175.062 176.600 0.006 0.000 0.933 37 K CA -0.682 55.535 56.287 -0.116 0.000 0.792 37 K CB 1.974 34.400 32.500 -0.123 0.000 1.185 37 K HN 0.379 nan 8.250 nan 0.000 0.425 38 V N 5.302 125.225 119.914 0.015 0.000 2.417 38 V HA 0.470 4.591 4.120 0.001 0.000 0.291 38 V C -0.821 175.328 176.094 0.091 0.000 1.024 38 V CA -0.865 61.439 62.300 0.008 0.000 0.861 38 V CB 1.207 32.909 31.823 -0.201 0.000 0.985 38 V HN 0.666 nan 8.190 nan 0.000 0.436 39 F N 7.927 127.852 119.950 -0.042 0.000 2.445 39 F HA 0.696 5.224 4.527 0.001 0.000 0.348 39 F C -0.539 175.226 175.800 -0.057 0.000 1.125 39 F CA -0.906 57.038 58.000 -0.094 0.000 0.983 39 F CB 0.808 39.750 39.000 -0.096 0.000 1.198 39 F HN 0.576 nan 8.300 nan 0.000 0.436 40 Y N 1.812 121.722 120.300 -0.651 0.000 2.602 40 Y HA 0.870 5.421 4.550 0.001 0.000 0.330 40 Y C -1.023 174.495 175.900 -0.637 0.000 1.114 40 Y CA -1.561 56.214 58.100 -0.541 0.000 1.182 40 Y CB 1.623 39.825 38.460 -0.429 0.000 1.305 40 Y HN 0.366 nan 8.280 nan 0.000 0.502 41 S N 1.504 117.074 115.700 -0.217 0.000 2.689 41 S HA 0.418 4.888 4.470 0.001 0.000 0.274 41 S C -1.673 172.881 174.600 -0.077 0.000 1.176 41 S CA -0.665 57.453 58.200 -0.138 0.000 1.014 41 S CB 0.268 63.394 63.200 -0.124 0.000 1.071 41 S HN 0.524 nan 8.310 nan 0.000 0.478 42 F N 2.721 122.704 119.950 0.054 0.000 2.411 42 F HA 0.540 5.068 4.527 0.001 0.000 0.350 42 F C 0.356 176.204 175.800 0.080 0.000 1.114 42 F CA -0.541 57.497 58.000 0.064 0.000 1.135 42 F CB 0.686 39.712 39.000 0.045 0.000 1.120 42 F HN 0.390 nan 8.300 nan 0.000 0.495 43 I N 3.293 124.020 120.570 0.260 0.000 2.495 43 I HA 0.144 4.315 4.170 0.001 0.000 0.277 43 I C -0.735 175.514 176.117 0.219 0.000 1.045 43 I CA -0.436 60.977 61.300 0.188 0.000 1.135 43 I CB 1.184 39.252 38.000 0.114 0.000 1.241 43 I HN 0.396 nan 8.210 nan 0.000 0.469 44 D N 5.259 125.783 120.400 0.207 0.000 2.638 44 D HA 0.034 4.674 4.640 0.001 0.000 0.245 44 D C -0.187 176.195 176.300 0.136 0.000 1.176 44 D CA -0.233 53.880 54.000 0.190 0.000 0.996 44 D CB 0.286 41.194 40.800 0.180 0.000 1.012 44 D HN 0.294 nan 8.370 nan 0.000 0.515 45 D N 2.005 122.488 120.400 0.137 0.000 2.344 45 D HA -0.002 4.639 4.640 0.001 0.000 0.253 45 D C 0.944 177.315 176.300 0.118 0.000 1.255 45 D CA -0.270 53.794 54.000 0.107 0.000 0.894 45 D CB 0.889 41.737 40.800 0.081 0.000 1.067 45 D HN -0.010 nan 8.370 nan 0.000 0.492 46 K N 2.715 123.165 120.400 0.084 0.000 2.442 46 K HA -0.072 4.249 4.320 0.001 0.000 0.199 46 K C 0.773 177.414 176.600 0.068 0.000 1.044 46 K CA 0.451 56.779 56.287 0.068 0.000 0.941 46 K CB -0.013 32.516 32.500 0.048 0.000 0.759 46 K HN 0.442 nan 8.250 nan 0.000 0.472 47 N N 0.490 119.239 118.700 0.082 0.000 2.322 47 N HA -0.060 4.680 4.740 0.001 0.000 0.194 47 N C -0.352 175.237 175.510 0.131 0.000 1.126 47 N CA 0.137 53.234 53.050 0.078 0.000 0.845 47 N CB 0.138 38.660 38.487 0.058 0.000 0.976 47 N HN 0.232 nan 8.380 nan 0.000 0.475 48 H N 0.961 120.041 119.070 0.016 0.000 2.499 48 H HA 0.223 4.780 4.556 0.001 0.000 0.340 48 H C 1.126 176.458 175.328 0.006 0.000 1.148 48 H CA -0.768 55.288 56.048 0.013 0.000 1.215 48 H CB 0.892 30.667 29.762 0.021 0.000 1.529 48 H HN -0.017 nan 8.280 nan 0.000 0.510 49 N N 2.782 121.284 118.700 -0.330 0.000 2.571 49 N HA -0.043 4.698 4.740 0.001 0.000 0.189 49 N C -0.591 174.764 175.510 -0.259 0.000 1.154 49 N CA 0.553 53.455 53.050 -0.248 0.000 0.907 49 N CB 0.274 38.633 38.487 -0.212 0.000 0.977 49 N HN 0.453 nan 8.380 nan 0.000 0.449 50 K N -0.549 119.651 120.400 -0.334 0.000 2.556 50 K HA 0.309 4.629 4.320 0.001 0.000 0.274 50 K C -0.813 175.777 176.600 -0.018 0.000 0.966 50 K CA -0.785 55.393 56.287 -0.182 0.000 0.865 50 K CB 2.326 34.698 32.500 -0.215 0.000 1.444 50 K HN -0.141 nan 8.250 nan 0.000 0.433 51 K N 1.084 121.466 120.400 -0.029 0.000 2.219 51 K HA 0.312 4.633 4.320 0.001 0.000 0.258 51 K C -0.683 176.032 176.600 0.191 0.000 1.008 51 K CA -0.491 55.867 56.287 0.119 0.000 0.928 51 K CB 0.426 33.000 32.500 0.123 0.000 0.983 51 K HN 0.190 nan 8.250 nan 0.000 0.484 52 L N 3.147 124.592 121.223 0.370 0.000 2.422 52 L HA 0.491 4.832 4.340 0.001 0.000 0.264 52 L C -1.860 175.218 176.870 0.347 0.000 0.984 52 L CA -0.910 54.135 54.840 0.341 0.000 0.819 52 L CB 1.777 43.975 42.059 0.232 0.000 1.330 52 L HN 0.519 nan 8.230 nan 0.000 0.410 53 L N 4.997 126.362 121.223 0.238 0.000 2.410 53 L HA 0.676 5.016 4.340 0.001 0.000 0.270 53 L C -1.425 175.396 176.870 -0.081 0.000 0.983 53 L CA -0.357 54.389 54.840 -0.157 0.000 0.822 53 L CB 2.079 43.812 42.059 -0.543 0.000 1.285 53 L HN 0.298 nan 8.230 nan 0.000 0.409 54 V N 6.539 126.379 119.914 -0.123 0.000 2.384 54 V HA 0.498 4.618 4.120 0.001 0.000 0.287 54 V C -0.006 176.061 176.094 -0.044 0.000 1.020 54 V CA -0.340 61.946 62.300 -0.024 0.000 0.850 54 V CB 1.423 33.258 31.823 0.020 0.000 0.987 54 V HN 0.610 nan 8.190 nan 0.000 0.436 55 I N 5.648 126.228 120.570 0.017 0.000 2.355 55 I HA 0.495 4.666 4.170 0.001 0.000 0.288 55 I C 0.199 176.379 176.117 0.105 0.000 0.999 55 I CA -0.467 60.847 61.300 0.024 0.000 1.163 55 I CB 1.251 39.252 38.000 0.001 0.000 1.316 55 I HN 0.446 nan 8.210 nan 0.000 0.454 56 R N 4.212 124.788 120.500 0.127 0.000 2.229 56 R HA 0.336 4.677 4.340 0.001 0.000 0.332 56 R C -0.304 176.060 176.300 0.105 0.000 0.989 56 R CA -0.521 55.663 56.100 0.139 0.000 0.842 56 R CB 1.487 31.911 30.300 0.207 0.000 1.119 56 R HN 0.596 nan 8.270 nan 0.000 0.456 57 T N 0.683 115.286 114.554 0.082 0.000 2.728 57 T HA 0.394 4.745 4.350 0.001 0.000 0.296 57 T C 0.164 174.856 174.700 -0.013 0.000 0.940 57 T CA -0.640 61.535 62.100 0.125 0.000 1.013 57 T CB 1.471 70.485 68.868 0.243 0.000 0.912 57 T HN 0.430 nan 8.240 nan 0.000 0.484 58 K N 1.857 122.284 120.400 0.044 0.000 1.815 58 K HA 0.821 5.142 4.320 0.001 0.000 0.292 58 K C 0.809 177.430 176.600 0.035 0.000 0.932 58 K CA -0.688 55.551 56.287 -0.080 0.000 0.802 58 K CB 0.325 32.761 32.500 -0.107 0.000 3.215 58 K HN 0.896 nan 8.250 nan 0.000 1.129 59 G N 0.342 109.144 108.800 0.003 0.000 2.593 59 G HA2 -0.182 3.779 3.960 0.001 0.000 0.237 59 G HA3 -0.182 3.779 3.960 0.001 0.000 0.237 59 G C -0.603 174.335 174.900 0.062 0.000 1.312 59 G CA -0.045 45.138 45.100 0.139 0.000 0.896 59 G HN 0.762 nan 8.290 nan 0.000 0.574 60 T N -1.369 113.282 114.554 0.161 0.000 3.097 60 T HA 0.576 4.927 4.350 0.001 0.000 0.332 60 T C -0.734 174.051 174.700 0.142 0.000 1.269 60 T CA -0.181 61.925 62.100 0.010 0.000 1.076 60 T CB 0.999 69.812 68.868 -0.092 0.000 1.209 60 T HN 1.099 nan 8.240 nan 0.000 0.474 61 I N 4.034 124.668 120.570 0.106 0.000 2.315 61 I HA 0.564 4.735 4.170 0.001 0.000 0.291 61 I C 1.163 177.406 176.117 0.211 0.000 1.006 61 I CA -0.921 60.526 61.300 0.245 0.000 1.265 61 I CB 1.311 39.551 38.000 0.399 0.000 1.387 61 I HN 0.910 nan 8.210 nan 0.000 0.475 62 A N 4.753 127.713 122.820 0.232 0.000 2.483 62 A HA 0.367 4.688 4.320 0.001 0.000 0.238 62 A C 1.381 179.160 177.584 0.325 0.000 1.070 62 A CA 0.403 52.567 52.037 0.212 0.000 0.770 62 A CB 0.243 19.349 19.000 0.177 0.000 1.008 62 A HN 0.963 nan 8.150 nan 0.000 0.497 63 G N -0.586 108.398 108.800 0.307 0.000 2.434 63 G HA2 0.070 4.031 3.960 0.001 0.000 0.214 63 G HA3 0.070 4.031 3.960 0.001 0.000 0.214 63 G C 0.508 175.576 174.900 0.280 0.000 1.202 63 G CA 0.818 46.163 45.100 0.408 0.000 0.788 63 G HN 1.014 nan 8.290 nan 0.000 0.539 64 Q N -1.774 118.151 119.800 0.208 0.000 2.479 64 Q HA -0.210 4.131 4.340 0.001 0.000 0.282 64 Q C -0.765 175.319 176.000 0.140 0.000 1.279 64 Q CA 0.104 55.988 55.803 0.136 0.000 0.815 64 Q CB -2.068 26.717 28.738 0.079 0.000 1.204 64 Q HN 0.656 nan 8.270 nan 0.000 0.444 65 Y N 1.369 121.691 120.300 0.037 0.000 2.624 65 Y HA 0.281 4.832 4.550 0.001 0.000 0.354 65 Y C 0.034 175.900 175.900 -0.056 0.000 1.051 65 Y CA 0.295 58.386 58.100 -0.014 0.000 1.377 65 Y CB 0.349 38.780 38.460 -0.048 0.000 1.168 65 Y HN 0.060 nan 8.280 nan 0.000 0.525 66 R N 3.996 124.352 120.500 -0.239 0.000 2.668 66 R HA 0.397 4.738 4.340 0.001 0.000 0.272 66 R C -1.599 174.544 176.300 -0.263 0.000 1.019 66 R CA -1.226 54.740 56.100 -0.222 0.000 0.894 66 R CB 2.048 32.301 30.300 -0.078 0.000 1.228 66 R HN 0.364 nan 8.270 nan 0.000 0.460 67 V N 4.300 124.050 119.914 -0.273 0.000 2.439 67 V HA 0.007 4.128 4.120 0.001 0.000 0.271 67 V C 0.400 176.445 176.094 -0.083 0.000 1.040 67 V CA 0.415 62.551 62.300 -0.273 0.000 1.002 67 V CB 0.113 31.815 31.823 -0.203 0.000 1.000 67 V HN 0.844 nan 8.190 nan 0.000 0.477 68 Y N 2.808 123.021 120.300 -0.145 0.000 2.535 68 Y HA 0.471 5.021 4.550 0.001 0.000 0.264 68 Y C 1.014 176.899 175.900 -0.025 0.000 1.087 68 Y CA -0.007 58.033 58.100 -0.100 0.000 1.285 68 Y CB 0.219 38.581 38.460 -0.163 0.000 1.200 68 Y HN 0.474 nan 8.280 nan 0.000 0.514 69 S N 0.701 115.770 115.700 -1.052 0.000 2.568 69 S HA 0.574 5.045 4.470 0.001 0.000 0.302 69 S C -1.106 173.330 174.600 -0.274 0.000 1.082 69 S CA -0.502 57.310 58.200 -0.647 0.000 1.009 69 S CB 1.514 64.201 63.200 -0.855 0.000 1.069 69 S HN 0.445 nan 8.310 nan 0.000 0.500 70 E N 2.342 122.472 120.200 -0.117 0.000 2.639 70 E HA 0.148 4.499 4.350 0.001 0.000 0.378 70 E C -1.823 174.783 176.600 0.009 0.000 1.002 70 E CA -0.162 56.226 56.400 -0.020 0.000 0.747 70 E CB 0.545 30.245 29.700 -0.000 0.000 1.571 70 E HN 0.548 nan 8.360 nan 0.000 0.382 71 E N 2.116 122.334 120.200 0.030 0.000 2.079 71 E HA 0.469 4.820 4.350 0.001 0.000 0.252 71 E C 0.126 176.759 176.600 0.056 0.000 0.992 71 E CA 0.456 56.881 56.400 0.041 0.000 0.829 71 E CB 1.268 30.997 29.700 0.047 0.000 1.158 71 E HN 0.722 nan 8.360 nan 0.000 0.435 72 G N 1.485 110.313 108.800 0.046 0.000 2.731 72 G HA2 -0.120 3.840 3.960 0.001 0.000 0.686 72 G HA3 -0.120 3.840 3.960 0.001 0.000 0.686 72 G C 0.744 175.683 174.900 0.066 0.000 1.395 72 G CA -0.518 44.610 45.100 0.046 0.000 0.870 72 G HN 0.592 nan 8.290 nan 0.000 0.591 73 A N 0.332 123.181 122.820 0.050 0.000 2.272 73 A HA -0.022 4.299 4.320 0.001 0.000 0.213 73 A C 1.833 179.501 177.584 0.139 0.000 1.183 73 A CA 1.971 54.049 52.037 0.069 0.000 0.719 73 A CB -0.401 18.609 19.000 0.017 0.000 0.771 73 A HN 0.753 nan 8.150 nan 0.000 0.484 74 N N -1.500 117.284 118.700 0.140 0.000 2.220 74 N HA 0.064 4.804 4.740 0.001 0.000 0.195 74 N C -0.329 175.366 175.510 0.308 0.000 1.123 74 N CA 0.043 53.224 53.050 0.219 0.000 0.874 74 N CB 0.411 38.980 38.487 0.136 0.000 0.995 74 N HN 0.038 nan 8.380 nan 0.000 0.498 75 K N 0.900 121.436 120.400 0.226 0.000 2.468 75 K HA 0.436 4.757 4.320 0.001 0.000 0.252 75 K C -1.436 175.252 176.600 0.148 0.000 0.932 75 K CA -0.276 56.135 56.287 0.206 0.000 0.794 75 K CB 2.420 35.013 32.500 0.154 0.000 1.241 75 K HN -0.139 nan 8.250 nan 0.000 0.428 76 S N 0.512 116.307 115.700 0.157 0.000 2.558 76 S HA 0.699 5.170 4.470 0.001 0.000 0.277 76 S C -1.313 173.428 174.600 0.235 0.000 1.143 76 S CA -0.514 57.779 58.200 0.156 0.000 0.865 76 S CB 1.270 64.619 63.200 0.248 0.000 1.102 76 S HN 0.676 nan 8.310 nan 0.000 0.454 77 G N 1.668 110.458 108.800 -0.016 0.000 2.482 77 G HA2 0.691 4.651 3.960 0.001 0.000 0.317 77 G HA3 0.691 4.651 3.960 0.001 0.000 0.317 77 G C -1.693 173.148 174.900 -0.099 0.000 1.241 77 G CA -0.586 44.514 45.100 0.000 0.000 0.967 77 G HN 0.812 nan 8.290 nan 0.000 0.482 78 L N 1.735 123.014 121.223 0.094 0.000 2.365 78 L HA 0.866 5.206 4.340 0.001 0.000 0.273 78 L C 0.096 177.139 176.870 0.289 0.000 1.000 78 L CA -0.685 54.068 54.840 -0.146 0.000 0.819 78 L CB 1.901 43.495 42.059 -0.776 0.000 1.284 78 L HN 0.707 nan 8.230 nan 0.000 0.418 79 A N 5.678 128.588 122.820 0.149 0.000 2.288 79 A HA 0.790 5.111 4.320 0.001 0.000 0.320 79 A C -1.280 176.386 177.584 0.136 0.000 1.217 79 A CA -0.530 51.594 52.037 0.146 0.000 0.840 79 A CB 0.426 19.268 19.000 -0.263 0.000 1.179 79 A HN 0.791 nan 8.150 nan 0.000 0.504 80 W N 2.252 123.567 121.300 0.024 0.000 3.031 80 W HA 0.630 5.291 4.660 0.001 0.000 0.337 80 W C -3.334 173.228 176.519 0.071 0.000 1.187 80 W CA -2.979 54.389 57.345 0.038 0.000 1.166 80 W CB 1.084 30.557 29.460 0.022 0.000 1.437 80 W HN 0.406 nan 8.180 nan 0.000 0.551 81 P HA 0.072 nan 4.420 nan 0.000 0.286 81 P C 0.680 177.914 177.300 -0.110 0.000 1.321 81 P CA 0.074 63.090 63.100 -0.140 0.000 0.790 81 P CB 1.327 32.911 31.700 -0.193 0.000 0.897 82 S N 2.825 118.236 115.700 -0.481 0.000 2.503 82 S HA 0.447 4.918 4.470 0.001 0.000 0.215 82 S C 0.717 175.321 174.600 0.008 0.000 1.003 82 S CA -0.073 57.921 58.200 -0.343 0.000 0.910 82 S CB 0.113 62.902 63.200 -0.685 0.000 0.790 82 S HN 0.612 nan 8.310 nan 0.000 0.514 83 A N 0.365 123.082 122.820 -0.171 0.000 2.566 83 A HA 0.718 5.039 4.320 0.001 0.000 0.297 83 A C -1.703 175.697 177.584 -0.308 0.000 1.059 83 A CA -0.709 51.273 52.037 -0.092 0.000 0.691 83 A CB 0.795 19.783 19.000 -0.021 0.000 1.282 83 A HN 0.237 nan 8.150 nan 0.000 0.401 84 F N 0.920 120.909 119.950 0.065 0.000 2.532 84 F HA 0.723 5.251 4.527 0.001 0.000 0.321 84 F C 0.392 176.226 175.800 0.057 0.000 1.089 84 F CA -0.232 57.798 58.000 0.051 0.000 0.926 84 F CB 2.678 41.657 39.000 -0.035 0.000 1.168 84 F HN 0.527 nan 8.300 nan 0.000 0.459 85 K N 1.541 122.109 120.400 0.280 0.000 2.508 85 K HA 0.821 5.142 4.320 0.001 0.000 0.260 85 K C -1.881 174.822 176.600 0.172 0.000 0.949 85 K CA -1.001 55.406 56.287 0.200 0.000 0.834 85 K CB 3.253 35.830 32.500 0.128 0.000 1.365 85 K HN 0.321 nan 8.250 nan 0.000 0.437 86 V N 2.277 122.304 119.914 0.188 0.000 2.668 86 V HA 0.337 4.458 4.120 0.001 0.000 0.304 86 V C -1.255 174.993 176.094 0.257 0.000 1.071 86 V CA -0.780 61.622 62.300 0.169 0.000 0.894 86 V CB 1.883 33.832 31.823 0.210 0.000 1.008 86 V HN 0.730 nan 8.190 nan 0.000 0.425 87 Q N 3.795 123.739 119.800 0.239 0.000 2.372 87 Q HA 0.812 5.153 4.340 0.001 0.000 0.273 87 Q C -1.766 174.361 176.000 0.211 0.000 1.078 87 Q CA -0.698 55.211 55.803 0.177 0.000 0.806 87 Q CB 3.076 31.874 28.738 0.101 0.000 1.332 87 Q HN 0.580 nan 8.270 nan 0.000 0.435 88 L N 1.529 122.853 121.223 0.168 0.000 2.362 88 L HA 0.585 4.926 4.340 0.001 0.000 0.271 88 L C -0.907 176.029 176.870 0.110 0.000 1.002 88 L CA -0.354 54.589 54.840 0.173 0.000 0.818 88 L CB 2.125 44.306 42.059 0.204 0.000 1.298 88 L HN 0.532 nan 8.230 nan 0.000 0.420 89 Q N 2.558 122.425 119.800 0.111 0.000 2.268 89 Q HA 0.556 4.897 4.340 0.001 0.000 0.266 89 Q C -1.945 174.107 176.000 0.086 0.000 1.006 89 Q CA -0.511 55.340 55.803 0.080 0.000 0.824 89 Q CB 1.807 30.583 28.738 0.063 0.000 1.306 89 Q HN 0.597 nan 8.270 nan 0.000 0.424 90 L N 5.555 126.826 121.223 0.080 0.000 2.276 90 L HA 0.495 4.836 4.340 0.001 0.000 0.286 90 L C -2.102 174.807 176.870 0.065 0.000 1.061 90 L CA -1.948 52.943 54.840 0.084 0.000 0.807 90 L CB 0.962 43.077 42.059 0.092 0.000 1.177 90 L HN 0.504 nan 8.230 nan 0.000 0.429 91 P HA -0.038 nan 4.420 nan 0.000 0.266 91 P C 0.076 177.402 177.300 0.042 0.000 1.195 91 P CA 0.047 63.176 63.100 0.048 0.000 0.768 91 P CB 0.648 32.376 31.700 0.047 0.000 0.838 92 D N 1.786 122.205 120.400 0.031 0.000 2.239 92 D HA -0.200 4.440 4.640 0.001 0.000 0.202 92 D C 1.390 177.704 176.300 0.025 0.000 0.993 92 D CA 1.287 55.302 54.000 0.025 0.000 0.874 92 D CB -0.147 40.663 40.800 0.018 0.000 0.922 92 D HN 0.416 nan 8.370 nan 0.000 0.464 93 N N 0.207 118.923 118.700 0.027 0.000 2.467 93 N HA -0.091 4.650 4.740 0.001 0.000 0.184 93 N C -0.116 175.412 175.510 0.030 0.000 1.106 93 N CA 0.292 53.357 53.050 0.025 0.000 0.892 93 N CB -0.084 38.417 38.487 0.023 0.000 0.969 93 N HN 0.085 nan 8.380 nan 0.000 0.454 94 E N 1.152 121.377 120.200 0.042 0.000 2.384 94 E HA -0.003 4.348 4.350 0.001 0.000 0.266 94 E C 1.431 178.052 176.600 0.034 0.000 1.012 94 E CA -0.079 56.353 56.400 0.053 0.000 0.901 94 E CB 1.847 31.595 29.700 0.081 0.000 0.967 94 E HN 0.156 nan 8.360 nan 0.000 0.435 95 V N 0.378 120.302 119.914 0.017 0.000 2.951 95 V HA 0.155 4.276 4.120 0.001 0.000 0.255 95 V C 0.980 177.057 176.094 -0.030 0.000 1.088 95 V CA 0.633 62.925 62.300 -0.014 0.000 1.109 95 V CB -0.454 31.347 31.823 -0.037 0.000 0.724 95 V HN 0.522 nan 8.190 nan 0.000 0.471 96 A N 0.778 123.592 122.820 -0.011 0.000 2.466 96 A HA 0.527 4.847 4.320 0.001 0.000 0.238 96 A C 0.123 177.729 177.584 0.037 0.000 1.074 96 A CA 0.076 52.105 52.037 -0.013 0.000 0.774 96 A CB 0.087 19.162 19.000 0.125 0.000 1.015 96 A HN 0.757 nan 8.150 nan 0.000 0.498 97 Q N 0.131 119.953 119.800 0.037 0.000 2.456 97 Q HA 0.542 4.883 4.340 0.001 0.000 0.283 97 Q C -1.239 174.818 176.000 0.096 0.000 1.084 97 Q CA -0.688 55.150 55.803 0.059 0.000 0.801 97 Q CB 2.290 31.046 28.738 0.031 0.000 1.434 97 Q HN 0.701 nan 8.270 nan 0.000 0.419 98 I N 1.092 121.727 120.570 0.109 0.000 2.416 98 I HA 0.022 4.193 4.170 0.001 0.000 0.288 98 I C 0.793 176.991 176.117 0.137 0.000 1.051 98 I CA 0.422 61.811 61.300 0.149 0.000 1.375 98 I CB 1.208 39.309 38.000 0.169 0.000 1.407 98 I HN 0.708 nan 8.210 nan 0.000 0.516 99 S N 3.545 119.309 115.700 0.108 0.000 2.564 99 S HA 0.128 4.599 4.470 0.001 0.000 0.231 99 S C 0.141 174.680 174.600 -0.102 0.000 1.067 99 S CA 0.170 58.392 58.200 0.037 0.000 0.908 99 S CB 0.258 63.483 63.200 0.042 0.000 0.809 99 S HN 0.776 nan 8.310 nan 0.000 0.491 100 D N -1.285 119.007 120.400 -0.180 0.000 2.665 100 D HA 0.489 5.130 4.640 0.001 0.000 0.287 100 D C -1.901 174.130 176.300 -0.449 0.000 1.266 100 D CA -0.331 53.311 54.000 -0.597 0.000 0.830 100 D CB 1.726 42.371 40.800 -0.259 0.000 1.356 100 D HN 0.291 nan 8.370 nan 0.000 0.437 101 Y N -1.385 119.046 120.300 0.218 0.000 2.662 101 Y HA 0.629 5.180 4.550 0.001 0.000 0.334 101 Y C -1.747 174.422 175.900 0.449 0.000 1.185 101 Y CA -1.235 57.072 58.100 0.346 0.000 1.074 101 Y CB 1.183 39.782 38.460 0.232 0.000 1.330 101 Y HN 0.349 nan 8.280 nan 0.000 0.458 102 Y N 2.484 123.148 120.300 0.607 0.000 2.521 102 Y HA 0.588 5.139 4.550 0.001 0.000 0.332 102 Y C -3.030 173.110 175.900 0.401 0.000 1.121 102 Y CA -2.146 56.215 58.100 0.435 0.000 1.037 102 Y CB 2.868 41.464 38.460 0.227 0.000 1.330 102 Y HN 0.497 nan 8.280 nan 0.000 0.452 103 P HA 0.378 nan 4.420 nan 0.000 0.276 103 P C -1.111 176.155 177.300 -0.057 0.000 1.261 103 P CA -0.171 62.477 63.100 -0.753 0.000 0.800 103 P CB 1.683 33.126 31.700 -0.429 0.000 1.066 104 R N -0.053 120.345 120.500 -0.169 0.000 3.006 104 R HA 0.442 4.783 4.340 0.001 0.000 0.235 104 R C 0.039 176.346 176.300 0.012 0.000 1.362 104 R CA -1.024 55.095 56.100 0.032 0.000 1.067 104 R CB 0.434 30.798 30.300 0.105 0.000 1.396 104 R HN 0.417 nan 8.270 nan 0.000 0.504 105 N N 1.107 119.816 118.700 0.015 0.000 2.488 105 N HA 0.093 4.834 4.740 0.001 0.000 0.274 105 N C -0.584 174.944 175.510 0.029 0.000 1.111 105 N CA 0.032 53.091 53.050 0.015 0.000 0.974 105 N CB 1.406 39.891 38.487 -0.004 0.000 1.089 105 N HN 0.526 nan 8.380 nan 0.000 0.465 106 S N 1.069 116.790 115.700 0.035 0.000 2.593 106 S HA 0.551 5.021 4.470 0.001 0.000 0.297 106 S C 0.258 174.880 174.600 0.036 0.000 1.112 106 S CA -0.948 57.278 58.200 0.043 0.000 1.043 106 S CB 1.072 64.304 63.200 0.053 0.000 1.054 106 S HN 0.389 nan 8.310 nan 0.000 0.516 107 I N 2.775 123.366 120.570 0.036 0.000 2.436 107 I HA 0.128 4.299 4.170 0.001 0.000 0.289 107 I C -0.050 176.086 176.117 0.031 0.000 1.083 107 I CA -0.238 61.078 61.300 0.028 0.000 1.372 107 I CB 0.136 38.151 38.000 0.025 0.000 1.408 107 I HN 0.604 nan 8.210 nan 0.000 0.516 108 D N 4.924 125.341 120.400 0.027 0.000 2.344 108 D HA 0.328 4.969 4.640 0.001 0.000 0.244 108 D C 0.425 176.743 176.300 0.030 0.000 1.134 108 D CA 0.088 54.109 54.000 0.035 0.000 0.930 108 D CB 1.458 42.277 40.800 0.031 0.000 1.175 108 D HN 0.583 nan 8.370 nan 0.000 0.437 109 T N -2.745 111.837 114.554 0.046 0.000 2.831 109 T HA 0.765 5.115 4.350 0.001 0.000 0.287 109 T C -0.583 174.161 174.700 0.074 0.000 1.070 109 T CA -0.976 61.151 62.100 0.045 0.000 1.010 109 T CB 2.521 71.416 68.868 0.045 0.000 1.264 109 T HN 0.549 nan 8.240 nan 0.000 0.532 110 K N -0.231 120.217 120.400 0.080 0.000 2.568 110 K HA 0.527 4.848 4.320 0.001 0.000 0.273 110 K C -1.612 175.066 176.600 0.130 0.000 0.951 110 K CA -0.925 55.446 56.287 0.140 0.000 0.854 110 K CB 2.059 34.618 32.500 0.099 0.000 1.424 110 K HN 0.698 nan 8.250 nan 0.000 0.427 111 E N 1.118 121.421 120.200 0.173 0.000 2.191 111 E HA 0.254 4.605 4.350 0.001 0.000 0.278 111 E C -1.767 174.931 176.600 0.163 0.000 0.972 111 E CA -0.890 55.558 56.400 0.081 0.000 0.804 111 E CB 1.566 31.294 29.700 0.046 0.000 1.110 111 E HN 0.448 nan 8.360 nan 0.000 0.394 112 Y N 2.976 123.207 120.300 -0.116 0.000 2.338 112 Y HA 0.356 4.907 4.550 0.001 0.000 0.333 112 Y C -1.663 174.183 175.900 -0.090 0.000 0.968 112 Y CA -1.001 57.114 58.100 0.026 0.000 1.123 112 Y CB 0.674 39.163 38.460 0.047 0.000 1.165 112 Y HN 0.366 nan 8.280 nan 0.000 0.452 113 F N 3.792 123.619 119.950 -0.206 0.000 2.426 113 F HA 0.512 5.040 4.527 0.001 0.000 0.348 113 F C -0.099 175.615 175.800 -0.142 0.000 1.124 113 F CA -0.981 56.966 58.000 -0.088 0.000 1.008 113 F CB 1.821 40.767 39.000 -0.090 0.000 1.139 113 F HN 0.418 nan 8.300 nan 0.000 0.452 114 S N 1.217 117.046 115.700 0.215 0.000 2.530 114 S HA 0.744 5.215 4.470 0.001 0.000 0.322 114 S C -0.626 174.066 174.600 0.154 0.000 1.085 114 S CA -0.549 57.775 58.200 0.207 0.000 1.096 114 S CB 1.214 64.604 63.200 0.317 0.000 0.988 114 S HN 0.478 nan 8.310 nan 0.000 0.466 115 T N 4.342 118.966 114.554 0.117 0.000 2.807 115 T HA 0.563 4.914 4.350 0.001 0.000 0.279 115 T C -0.948 173.792 174.700 0.065 0.000 0.993 115 T CA -0.534 61.614 62.100 0.079 0.000 0.970 115 T CB 1.129 70.026 68.868 0.049 0.000 0.950 115 T HN 0.698 nan 8.240 nan 0.000 0.441 116 L N 4.149 125.408 121.223 0.059 0.000 2.325 116 L HA 0.736 5.077 4.340 0.001 0.000 0.281 116 L C -0.605 176.285 176.870 0.033 0.000 1.004 116 L CA -0.012 54.871 54.840 0.072 0.000 0.823 116 L CB 1.210 43.332 42.059 0.105 0.000 1.236 116 L HN 0.734 nan 8.230 nan 0.000 0.415 117 T N 3.259 117.825 114.554 0.021 0.000 2.921 117 T HA 0.684 5.035 4.350 0.001 0.000 0.297 117 T C -0.956 173.729 174.700 -0.026 0.000 1.013 117 T CA -0.469 61.575 62.100 -0.093 0.000 0.990 117 T CB 1.159 69.967 68.868 -0.099 0.000 1.023 117 T HN 0.564 nan 8.240 nan 0.000 0.447 118 Y N -0.414 119.832 120.300 -0.090 0.000 2.588 118 Y HA 0.940 5.491 4.550 0.001 0.000 0.343 118 Y C -0.236 175.505 175.900 -0.266 0.000 1.065 118 Y CA -1.298 56.723 58.100 -0.131 0.000 1.038 118 Y CB 1.534 39.933 38.460 -0.101 0.000 1.297 118 Y HN 1.076 nan 8.280 nan 0.000 0.467 119 G N 0.732 109.459 108.800 -0.121 0.000 2.576 119 G HA2 0.586 4.546 3.960 0.001 0.000 0.290 119 G HA3 0.586 4.546 3.960 0.001 0.000 0.290 119 G C -2.373 172.323 174.900 -0.339 0.000 1.442 119 G CA -1.063 43.784 45.100 -0.422 0.000 0.792 119 G HN 0.493 nan 8.290 nan 0.000 0.491 120 F N 0.565 120.566 119.950 0.085 0.000 2.598 120 F HA 0.738 5.266 4.527 0.001 0.000 0.327 120 F C 0.311 176.133 175.800 0.036 0.000 1.057 120 F CA -1.487 56.547 58.000 0.058 0.000 0.957 120 F CB 2.304 41.338 39.000 0.056 0.000 1.278 120 F HN 0.617 nan 8.300 nan 0.000 0.484 121 N N -0.590 118.241 118.700 0.219 0.000 2.484 121 N HA 0.653 5.394 4.740 0.001 0.000 0.269 121 N C -1.253 174.313 175.510 0.094 0.000 1.237 121 N CA -0.644 52.478 53.050 0.119 0.000 0.838 121 N CB 2.045 40.577 38.487 0.074 0.000 1.593 121 N HN 0.847 nan 8.380 nan 0.000 0.485 122 G N -0.169 108.671 108.800 0.066 0.000 2.788 122 G HA2 0.629 4.590 3.960 0.001 0.000 0.293 122 G HA3 0.629 4.590 3.960 0.001 0.000 0.293 122 G C -1.320 173.600 174.900 0.033 0.000 1.305 122 G CA -0.552 44.576 45.100 0.047 0.000 1.005 122 G HN 0.771 nan 8.290 nan 0.000 0.496 123 N N -2.272 116.443 118.700 0.025 0.000 2.935 123 N HA 0.518 5.258 4.740 0.001 0.000 0.248 123 N C -1.783 173.736 175.510 0.014 0.000 1.276 123 N CA -0.329 52.732 53.050 0.019 0.000 0.906 123 N CB 2.274 40.772 38.487 0.019 0.000 1.564 123 N HN 0.426 nan 8.380 nan 0.000 0.500 124 V N 1.372 121.293 119.914 0.012 0.000 2.610 124 V HA 0.550 4.670 4.120 0.001 0.000 0.298 124 V C -0.739 175.360 176.094 0.008 0.000 1.067 124 V CA -0.534 61.772 62.300 0.009 0.000 0.894 124 V CB 1.641 33.469 31.823 0.009 0.000 1.015 124 V HN 0.752 nan 8.190 nan 0.000 0.432 125 T N 2.809 117.367 114.554 0.007 0.000 2.912 125 T HA 0.897 5.248 4.350 0.001 0.000 0.288 125 T C 0.184 174.887 174.700 0.005 0.000 1.030 125 T CA -0.407 61.697 62.100 0.006 0.000 1.020 125 T CB 2.065 70.936 68.868 0.006 0.000 1.056 125 T HN 1.072 nan 8.240 nan 0.000 0.480 126 G N 0.924 109.727 108.800 0.004 0.000 2.692 126 G HA2 0.669 4.630 3.960 0.001 0.000 0.291 126 G HA3 0.669 4.630 3.960 0.001 0.000 0.291 126 G C -2.263 172.639 174.900 0.003 0.000 1.423 126 G CA -0.960 44.142 45.100 0.004 0.000 0.843 126 G HN 0.766 nan 8.290 nan 0.000 0.486 127 D N -1.596 118.806 120.400 0.003 0.000 2.661 127 D HA 0.387 5.028 4.640 0.001 0.000 0.228 127 D C 0.392 176.693 176.300 0.002 0.000 1.183 127 D CA -0.659 53.343 54.000 0.003 0.000 0.844 127 D CB 1.562 42.363 40.800 0.002 0.000 1.555 127 D HN 0.358 nan 8.370 nan 0.000 0.453 128 D N -0.394 120.007 120.400 0.002 0.000 2.393 128 D HA -0.222 4.419 4.640 0.001 0.000 0.220 128 D C 1.478 177.779 176.300 0.002 0.000 0.974 128 D CA 1.475 55.476 54.000 0.002 0.000 0.931 128 D CB -0.853 39.948 40.800 0.002 0.000 0.889 128 D HN 0.516 nan 8.370 nan 0.000 0.512 129 T N -4.102 110.453 114.554 0.002 0.000 3.055 129 T HA 0.265 4.615 4.350 0.001 0.000 0.265 129 T C 1.766 176.467 174.700 0.002 0.000 1.111 129 T CA 0.830 62.931 62.100 0.002 0.000 1.118 129 T CB -0.239 68.630 68.868 0.002 0.000 0.909 129 T HN 0.472 nan 8.240 nan 0.000 0.501 130 G N 1.067 109.868 108.800 0.002 0.000 2.163 130 G HA2 -0.209 3.752 3.960 0.001 0.000 0.213 130 G HA3 -0.209 3.752 3.960 0.001 0.000 0.213 130 G C -0.099 174.802 174.900 0.002 0.000 0.991 130 G CA 0.102 45.203 45.100 0.002 0.000 0.653 130 G HN 0.867 nan 8.290 nan 0.000 0.518 131 K N 0.469 120.870 120.400 0.002 0.000 2.237 131 K HA 0.594 4.915 4.320 0.001 0.000 0.270 131 K C 0.359 176.961 176.600 0.003 0.000 1.015 131 K CA -0.516 55.773 56.287 0.002 0.000 0.949 131 K CB 0.310 32.811 32.500 0.002 0.000 0.976 131 K HN 0.064 nan 8.250 nan 0.000 0.472 132 I N 1.020 121.591 120.570 0.003 0.000 3.067 132 I HA 0.639 4.809 4.170 0.001 0.000 0.312 132 I C 0.638 176.757 176.117 0.003 0.000 1.073 132 I CA -0.583 60.719 61.300 0.003 0.000 1.016 132 I CB 1.297 39.298 38.000 0.003 0.000 1.227 132 I HN 0.951 nan 8.210 nan 0.000 0.456 133 G N 0.260 109.062 108.800 0.004 0.000 2.430 133 G HA2 0.658 4.619 3.960 0.001 0.000 0.300 133 G HA3 0.658 4.619 3.960 0.001 0.000 0.300 133 G C -1.341 173.562 174.900 0.006 0.000 1.330 133 G CA -0.095 45.008 45.100 0.004 0.000 0.813 133 G HN 1.037 nan 8.290 nan 0.000 0.487 134 G N -1.451 107.353 108.800 0.006 0.000 2.596 134 G HA2 0.616 4.577 3.960 0.001 0.000 0.296 134 G HA3 0.616 4.577 3.960 0.001 0.000 0.296 134 G C -2.332 172.573 174.900 0.010 0.000 1.513 134 G CA -0.383 44.722 45.100 0.008 0.000 0.851 134 G HN 1.408 nan 8.290 nan 0.000 0.548 135 L N 1.233 122.464 121.223 0.013 0.000 2.386 135 L HA 0.874 5.215 4.340 0.001 0.000 0.271 135 L C -0.839 176.044 176.870 0.022 0.000 0.993 135 L CA -0.969 53.880 54.840 0.016 0.000 0.819 135 L CB 1.727 43.796 42.059 0.017 0.000 1.294 135 L HN 0.513 nan 8.230 nan 0.000 0.414 136 I N 4.217 124.801 120.570 0.023 0.000 2.468 136 I HA 0.667 4.837 4.170 0.001 0.000 0.285 136 I C -0.009 176.132 176.117 0.040 0.000 1.039 136 I CA -0.418 60.900 61.300 0.030 0.000 1.074 136 I CB 1.883 39.893 38.000 0.016 0.000 1.228 136 I HN 0.743 nan 8.210 nan 0.000 0.436 137 G N 4.104 112.942 108.800 0.063 0.000 2.680 137 G HA2 0.899 4.860 3.960 0.001 0.000 0.290 137 G HA3 0.899 4.860 3.960 0.001 0.000 0.290 137 G C -1.819 173.159 174.900 0.130 0.000 1.355 137 G CA -0.665 44.480 45.100 0.075 0.000 0.903 137 G HN 0.739 nan 8.290 nan 0.000 0.474 138 A N 0.144 123.047 122.820 0.139 0.000 2.549 138 A HA 0.853 5.174 4.320 0.001 0.000 0.297 138 A C -0.829 176.841 177.584 0.143 0.000 1.061 138 A CA -0.729 51.440 52.037 0.220 0.000 0.690 138 A CB 1.888 21.066 19.000 0.297 0.000 1.287 138 A HN 1.445 nan 8.150 nan 0.000 0.402 139 N N -0.854 117.923 118.700 0.129 0.000 2.416 139 N HA 0.741 5.482 4.740 0.001 0.000 0.276 139 N C -1.370 174.199 175.510 0.098 0.000 1.261 139 N CA -0.691 52.410 53.050 0.087 0.000 0.790 139 N CB 1.999 40.518 38.487 0.052 0.000 1.554 139 N HN 0.505 nan 8.380 nan 0.000 0.481 140 V N -0.576 119.388 119.914 0.084 0.000 3.007 140 V HA 0.897 5.018 4.120 0.001 0.000 0.311 140 V C -0.952 175.182 176.094 0.067 0.000 1.120 140 V CA -0.750 61.611 62.300 0.102 0.000 0.980 140 V CB 1.784 33.663 31.823 0.094 0.000 1.033 140 V HN 1.104 nan 8.190 nan 0.000 0.429 141 S N 2.205 117.945 115.700 0.067 0.000 2.548 141 S HA 0.767 5.238 4.470 0.001 0.000 0.278 141 S C -1.410 173.221 174.600 0.052 0.000 1.150 141 S CA -0.634 57.593 58.200 0.046 0.000 0.907 141 S CB 1.350 64.565 63.200 0.024 0.000 1.108 141 S HN 0.580 nan 8.310 nan 0.000 0.459 142 I N 2.022 122.623 120.570 0.052 0.000 2.465 142 I HA 0.767 4.938 4.170 0.001 0.000 0.291 142 I C 0.440 176.600 176.117 0.072 0.000 1.014 142 I CA -0.528 60.808 61.300 0.061 0.000 1.093 142 I CB 2.154 40.187 38.000 0.056 0.000 1.267 142 I HN 0.998 nan 8.210 nan 0.000 0.431 143 G N 4.402 113.253 108.800 0.086 0.000 2.660 143 G HA2 0.671 4.632 3.960 0.001 0.000 0.294 143 G HA3 0.671 4.632 3.960 0.001 0.000 0.294 143 G C -1.738 173.261 174.900 0.165 0.000 1.369 143 G CA -0.321 44.847 45.100 0.113 0.000 0.912 143 G HN 0.699 nan 8.290 nan 0.000 0.479 144 H N -1.203 117.830 119.070 -0.062 0.000 2.894 144 H HA 0.749 5.305 4.556 0.001 0.000 0.367 144 H C -1.551 173.653 175.328 -0.207 0.000 1.144 144 H CA -0.892 55.061 56.048 -0.159 0.000 1.180 144 H CB 1.556 31.205 29.762 -0.189 0.000 1.758 144 H HN 0.372 nan 8.280 nan 0.000 0.541 145 T N 3.427 117.799 114.554 -0.304 0.000 2.841 145 T HA 0.384 4.734 4.350 0.001 0.000 0.283 145 T C -0.597 174.018 174.700 -0.141 0.000 1.000 145 T CA -0.667 61.261 62.100 -0.288 0.000 0.977 145 T CB 1.543 70.186 68.868 -0.374 0.000 0.979 145 T HN 0.441 nan 8.240 nan 0.000 0.446 146 L N 3.397 124.578 121.223 -0.070 0.000 2.313 146 L HA 0.664 5.005 4.340 0.001 0.000 0.283 146 L C -0.460 176.560 176.870 0.250 0.000 1.013 146 L CA -0.349 54.580 54.840 0.148 0.000 0.816 146 L CB 1.059 43.222 42.059 0.173 0.000 1.236 146 L HN 0.518 nan 8.230 nan 0.000 0.419 147 K N 4.562 125.177 120.400 0.358 0.000 2.378 147 K HA 0.664 4.985 4.320 0.001 0.000 0.252 147 K C -2.013 174.792 176.600 0.343 0.000 0.931 147 K CA -0.581 55.853 56.287 0.245 0.000 0.794 147 K CB 1.624 34.284 32.500 0.267 0.000 1.181 147 K HN 0.596 nan 8.250 nan 0.000 0.425 148 Y N -0.950 119.384 120.300 0.057 0.000 2.604 148 Y HA 0.399 4.949 4.550 0.001 0.000 0.331 148 Y C -1.476 174.439 175.900 0.024 0.000 1.158 148 Y CA -1.386 56.740 58.100 0.044 0.000 1.056 148 Y CB 0.406 38.891 38.460 0.042 0.000 1.330 148 Y HN 0.076 nan 8.280 nan 0.000 0.457 149 V N 2.672 122.638 119.914 0.087 0.000 2.567 149 V HA 0.432 4.553 4.120 0.001 0.000 0.289 149 V C -0.569 175.569 176.094 0.074 0.000 1.049 149 V CA -0.671 61.641 62.300 0.020 0.000 0.969 149 V CB 1.263 33.110 31.823 0.041 0.000 0.995 149 V HN 0.789 nan 8.190 nan 0.000 0.471 150 Q N 5.008 124.817 119.800 0.014 0.000 2.347 150 Q HA 0.404 4.745 4.340 0.001 0.000 0.265 150 Q C -2.606 173.393 176.000 -0.001 0.000 1.024 150 Q CA -1.640 54.183 55.803 0.034 0.000 0.731 150 Q CB 2.287 31.036 28.738 0.017 0.000 1.245 150 Q HN 0.595 nan 8.270 nan 0.000 0.472 151 P HA 0.074 nan 4.420 nan 0.000 0.275 151 P C -0.310 176.970 177.300 -0.033 0.000 1.228 151 P CA -0.211 62.905 63.100 0.026 0.000 0.786 151 P CB 1.250 32.991 31.700 0.068 0.000 0.927 152 D N 0.481 120.877 120.400 -0.006 0.000 2.182 152 D HA -0.038 4.603 4.640 0.001 0.000 0.201 152 D C 0.226 176.325 176.300 -0.334 0.000 0.986 152 D CA 1.536 55.446 54.000 -0.149 0.000 0.847 152 D CB -0.187 40.660 40.800 0.079 0.000 0.942 152 D HN 0.357 nan 8.370 nan 0.000 0.467 153 F N -0.474 119.438 119.950 -0.064 0.000 2.576 153 F HA 0.370 4.898 4.527 0.002 0.000 0.313 153 F C 0.128 175.931 175.800 0.005 0.000 1.078 153 F CA -1.079 56.916 58.000 -0.008 0.000 0.921 153 F CB 1.950 41.001 39.000 0.084 0.000 1.232 153 F HN -0.581 nan 8.300 nan 0.000 0.459 154 K N 1.185 121.705 120.400 0.199 0.000 2.206 154 K HA 0.510 4.831 4.320 0.001 0.000 0.264 154 K C -0.988 175.696 176.600 0.141 0.000 0.967 154 K CA -0.738 55.627 56.287 0.132 0.000 0.844 154 K CB 1.813 34.360 32.500 0.079 0.000 1.099 154 K HN 0.475 nan 8.250 nan 0.000 0.441 155 T N 3.930 118.559 114.554 0.124 0.000 2.738 155 T HA 0.404 4.754 4.350 0.001 0.000 0.298 155 T C -0.015 174.755 174.700 0.116 0.000 0.962 155 T CA -0.389 61.790 62.100 0.132 0.000 0.972 155 T CB -0.023 68.949 68.868 0.174 0.000 0.928 155 T HN 0.327 nan 8.240 nan 0.000 0.474 156 I N 3.555 124.182 120.570 0.096 0.000 2.509 156 I HA 0.418 4.588 4.170 0.001 0.000 0.293 156 I C -0.606 175.496 176.117 -0.026 0.000 1.020 156 I CA -1.265 60.058 61.300 0.038 0.000 1.088 156 I CB 2.056 40.059 38.000 0.004 0.000 1.267 156 I HN 0.356 nan 8.210 nan 0.000 0.430 157 L N 6.437 127.588 121.223 -0.120 0.000 2.260 157 L HA 0.357 4.697 4.340 0.001 0.000 0.289 157 L C 0.118 176.751 176.870 -0.396 0.000 1.057 157 L CA 0.184 54.764 54.840 -0.434 0.000 0.811 157 L CB 0.381 42.221 42.059 -0.365 0.000 1.184 157 L HN 0.471 nan 8.230 nan 0.000 0.429 158 E N 3.022 122.936 120.200 -0.475 0.000 2.383 158 E HA 0.112 4.463 4.350 0.001 0.000 0.264 158 E C -0.133 176.248 176.600 -0.366 0.000 1.050 158 E CA -0.364 55.837 56.400 -0.332 0.000 0.896 158 E CB 0.586 30.115 29.700 -0.284 0.000 0.982 158 E HN 0.660 nan 8.360 nan 0.000 0.424 159 S N 4.330 119.881 115.700 -0.248 0.000 2.811 159 S HA 0.027 4.498 4.470 0.001 0.000 0.325 159 S C -1.595 172.847 174.600 -0.263 0.000 1.224 159 S CA -0.686 57.380 58.200 -0.224 0.000 1.125 159 S CB -0.383 62.734 63.200 -0.139 0.000 0.867 159 S HN 0.372 nan 8.310 nan 0.000 0.512 160 P HA 0.457 nan 4.420 nan 0.000 0.280 160 P C -0.201 177.002 177.300 -0.161 0.000 1.272 160 P CA -0.509 62.390 63.100 -0.334 0.000 0.819 160 P CB 1.209 32.534 31.700 -0.625 0.000 1.122 161 T N -3.490 111.004 114.554 -0.100 0.000 2.693 161 T HA 0.315 4.666 4.350 0.001 0.000 0.278 161 T C 0.515 175.224 174.700 0.015 0.000 0.994 161 T CA -0.478 61.603 62.100 -0.032 0.000 1.033 161 T CB 0.522 69.372 68.868 -0.030 0.000 1.342 161 T HN 0.395 nan 8.240 nan 0.000 0.538 162 D N -0.611 119.807 120.400 0.029 0.000 2.336 162 D HA 0.113 4.754 4.640 0.001 0.000 0.229 162 D C 0.906 177.236 176.300 0.049 0.000 1.061 162 D CA 0.055 54.086 54.000 0.051 0.000 0.875 162 D CB 0.100 40.924 40.800 0.040 0.000 0.904 162 D HN 0.353 nan 8.370 nan 0.000 0.525 163 K N -0.016 120.403 120.400 0.033 0.000 2.464 163 K HA 0.144 4.465 4.320 0.001 0.000 0.206 163 K C 0.441 177.060 176.600 0.032 0.000 1.186 163 K CA 0.215 56.525 56.287 0.038 0.000 0.990 163 K CB 1.451 33.968 32.500 0.029 0.000 1.003 163 K HN 0.398 nan 8.250 nan 0.000 0.562 164 K N -0.282 120.119 120.400 0.002 0.000 2.523 164 K HA 0.561 4.882 4.320 0.001 0.000 0.257 164 K C -1.313 175.227 176.600 -0.101 0.000 0.932 164 K CA -0.809 55.465 56.287 -0.023 0.000 0.812 164 K CB 2.540 35.024 32.500 -0.026 0.000 1.326 164 K HN -0.187 nan 8.250 nan 0.000 0.433 165 V N 0.557 120.390 119.914 -0.135 0.000 3.049 165 V HA 0.907 5.028 4.120 0.001 0.000 0.309 165 V C -1.144 174.728 176.094 -0.369 0.000 1.148 165 V CA 0.124 62.220 62.300 -0.341 0.000 0.990 165 V CB 2.167 33.773 31.823 -0.362 0.000 1.039 165 V HN 1.136 nan 8.190 nan 0.000 0.430 166 G N 3.300 111.708 108.800 -0.653 0.000 2.646 166 G HA2 0.580 4.541 3.960 0.001 0.000 0.291 166 G HA3 0.580 4.541 3.960 0.001 0.000 0.291 166 G C -2.171 172.273 174.900 -0.761 0.000 1.445 166 G CA -0.527 44.288 45.100 -0.476 0.000 0.814 166 G HN 0.689 nan 8.290 nan 0.000 0.495 167 W N 0.560 121.664 121.300 -0.326 0.000 2.936 167 W HA 0.571 5.232 4.660 0.001 0.000 0.338 167 W C -0.452 175.917 176.519 -0.249 0.000 1.121 167 W CA -0.818 56.256 57.345 -0.452 0.000 1.209 167 W CB 2.723 31.499 29.460 -1.139 0.000 1.420 167 W HN 0.701 nan 8.180 nan 0.000 0.516 168 K N 0.330 120.755 120.400 0.040 0.000 2.443 168 K HA 0.671 4.992 4.320 0.001 0.000 0.252 168 K C -1.498 175.155 176.600 0.087 0.000 0.933 168 K CA -0.840 55.488 56.287 0.069 0.000 0.792 168 K CB 2.162 34.683 32.500 0.035 0.000 1.185 168 K HN 0.128 nan 8.250 nan 0.000 0.425 169 V N 5.132 125.103 119.914 0.096 0.000 2.275 169 V HA 0.274 4.395 4.120 0.001 0.000 0.272 169 V C 0.008 176.277 176.094 0.292 0.000 1.028 169 V CA -0.717 61.622 62.300 0.065 0.000 0.810 169 V CB 0.223 31.807 31.823 -0.399 0.000 1.043 169 V HN 0.803 nan 8.190 nan 0.000 0.453 170 I N 1.026 121.785 120.570 0.314 0.000 2.428 170 I HA 0.614 4.784 4.170 0.001 0.000 0.296 170 I C -0.175 176.152 176.117 0.349 0.000 0.985 170 I CA -0.626 60.877 61.300 0.338 0.000 1.260 170 I CB 1.274 39.377 38.000 0.170 0.000 1.389 170 I HN 0.442 nan 8.210 nan 0.000 0.484 171 F N 5.664 125.624 119.950 0.016 0.000 2.538 171 F HA 0.137 4.665 4.527 0.001 0.000 0.371 171 F C 0.783 176.464 175.800 -0.199 0.000 1.087 171 F CA 0.405 58.066 58.000 -0.565 0.000 1.250 171 F CB 0.573 39.482 39.000 -0.151 0.000 1.110 171 F HN 0.794 nan 8.300 nan 0.000 0.570 172 N N 3.185 121.373 118.700 -0.853 0.000 2.518 172 N HA 0.158 4.899 4.740 0.001 0.000 0.230 172 N C -1.046 174.110 175.510 -0.590 0.000 1.022 172 N CA 0.746 53.526 53.050 -0.450 0.000 1.172 172 N CB 0.077 38.388 38.487 -0.294 0.000 1.498 172 N HN 0.770 nan 8.380 nan 0.000 0.602 173 N N -0.809 117.446 118.700 -0.742 0.000 2.853 173 N HA 0.405 5.146 4.740 0.001 0.000 0.258 173 N C -1.551 173.679 175.510 -0.467 0.000 1.444 173 N CA -0.763 52.015 53.050 -0.453 0.000 0.837 173 N CB 1.720 40.121 38.487 -0.144 0.000 1.489 173 N HN 0.309 nan 8.380 nan 0.000 0.529 174 M N 0.429 119.963 119.600 -0.110 0.000 2.471 174 M HA 0.404 4.885 4.480 0.001 0.000 0.284 174 M C -1.870 174.463 176.300 0.055 0.000 1.203 174 M CA -0.845 54.452 55.300 -0.005 0.000 0.915 174 M CB 2.064 34.768 32.600 0.174 0.000 1.734 174 M HN 0.388 nan 8.290 nan 0.000 0.485 175 V N 3.834 123.778 119.914 0.048 0.000 2.488 175 V HA 0.255 4.376 4.120 0.001 0.000 0.277 175 V C 0.033 176.208 176.094 0.135 0.000 1.046 175 V CA -0.398 61.941 62.300 0.066 0.000 0.986 175 V CB 0.960 32.809 31.823 0.042 0.000 0.989 175 V HN 0.741 nan 8.190 nan 0.000 0.475 176 N N 4.627 123.454 118.700 0.212 0.000 2.546 176 N HA 0.195 4.936 4.740 0.001 0.000 0.238 176 N C -0.090 175.508 175.510 0.146 0.000 0.984 176 N CA -0.317 52.844 53.050 0.186 0.000 0.935 176 N CB 0.690 39.310 38.487 0.222 0.000 1.122 176 N HN 0.763 nan 8.380 nan 0.000 0.510 177 Q N 2.813 122.670 119.800 0.095 0.000 2.447 177 Q HA -0.288 4.052 4.340 0.001 0.000 0.348 177 Q C -0.244 175.900 176.000 0.241 0.000 1.421 177 Q CA 0.822 56.678 55.803 0.088 0.000 0.978 177 Q CB -1.619 27.101 28.738 -0.030 0.000 1.191 177 Q HN 0.847 nan 8.270 nan 0.000 0.371 178 N N -3.288 115.544 118.700 0.219 0.000 2.900 178 N HA -0.236 4.505 4.740 0.001 0.000 0.240 178 N C -0.448 175.237 175.510 0.291 0.000 0.953 178 N CA 1.441 54.627 53.050 0.227 0.000 0.950 178 N CB -0.525 38.089 38.487 0.212 0.000 1.102 178 N HN 0.487 nan 8.380 nan 0.000 0.593 179 W N 0.290 121.586 121.300 -0.007 0.000 2.630 179 W HA 0.682 5.343 4.660 0.001 0.000 0.365 179 W C 1.188 177.608 176.519 -0.165 0.000 1.270 179 W CA 1.061 58.382 57.345 -0.039 0.000 1.291 179 W CB -0.164 29.333 29.460 0.062 0.000 1.440 179 W HN 0.179 nan 8.180 nan 0.000 0.652 180 G N 0.594 109.278 108.800 -0.193 0.000 2.481 180 G HA2 -0.158 3.803 3.960 0.001 0.000 0.230 180 G HA3 -0.158 3.803 3.960 0.001 0.000 0.230 180 G C -2.343 172.327 174.900 -0.383 0.000 1.210 180 G CA -0.608 44.034 45.100 -0.764 0.000 0.936 180 G HN 0.507 nan 8.290 nan 0.000 0.583 181 P HA 0.558 nan 4.420 nan 0.000 0.274 181 P C -1.197 175.860 177.300 -0.405 0.000 1.237 181 P CA 0.064 62.995 63.100 -0.282 0.000 0.793 181 P CB 0.520 32.135 31.700 -0.141 0.000 0.977 182 Y N 0.301 120.600 120.300 -0.001 0.000 2.567 182 Y HA 0.469 5.020 4.550 0.001 0.000 0.333 182 Y C 0.785 176.715 175.900 0.051 0.000 1.106 182 Y CA -0.092 58.007 58.100 -0.002 0.000 1.157 182 Y CB 1.343 39.753 38.460 -0.084 0.000 1.277 182 Y HN 0.458 nan 8.280 nan 0.000 0.490 183 D N -2.076 118.485 120.400 0.268 0.000 2.664 183 D HA 0.297 4.938 4.640 0.001 0.000 0.292 183 D C 0.097 176.544 176.300 0.245 0.000 1.214 183 D CA -0.901 53.291 54.000 0.320 0.000 0.932 183 D CB 0.692 41.636 40.800 0.240 0.000 1.420 183 D HN 0.365 nan 8.370 nan 0.000 0.471 184 R N -0.548 120.131 120.500 0.299 0.000 2.303 184 R HA -0.050 4.290 4.340 0.001 0.000 0.225 184 R C -0.092 176.353 176.300 0.241 0.000 1.114 184 R CA 1.202 57.469 56.100 0.278 0.000 1.007 184 R CB -0.222 30.268 30.300 0.317 0.000 0.861 184 R HN 0.462 nan 8.270 nan 0.000 0.471 185 D N -0.428 120.107 120.400 0.225 0.000 2.433 185 D HA 0.063 4.704 4.640 0.001 0.000 0.211 185 D C -0.165 176.301 176.300 0.276 0.000 1.114 185 D CA 0.115 54.247 54.000 0.219 0.000 0.837 185 D CB 0.479 41.377 40.800 0.164 0.000 0.984 185 D HN -0.108 nan 8.370 nan 0.000 0.505 186 S N 1.295 117.163 115.700 0.280 0.000 2.673 186 S HA -0.036 4.435 4.470 0.001 0.000 0.308 186 S C -0.397 174.428 174.600 0.376 0.000 1.246 186 S CA 0.177 58.567 58.200 0.317 0.000 1.077 186 S CB 0.565 63.998 63.200 0.388 0.000 0.814 186 S HN 0.298 nan 8.310 nan 0.000 0.503 187 W N 5.022 126.415 121.300 0.154 0.000 3.097 187 W HA 0.356 5.017 4.660 0.001 0.000 0.335 187 W C -1.320 175.284 176.519 0.141 0.000 1.114 187 W CA -0.650 56.774 57.345 0.131 0.000 1.231 187 W CB 1.436 30.956 29.460 0.099 0.000 1.388 187 W HN 0.536 nan 8.180 nan 0.000 0.485 188 N N 7.029 125.303 118.700 -0.711 0.000 2.296 188 N HA 0.319 5.059 4.740 0.001 0.000 0.294 188 N C -1.689 173.460 175.510 -0.602 0.000 1.033 188 N CA -1.742 51.097 53.050 -0.351 0.000 0.839 188 N CB 3.227 41.658 38.487 -0.094 0.000 1.395 188 N HN 0.096 nan 8.380 nan 0.000 0.479 189 P HA -0.111 nan 4.420 nan 0.000 0.216 189 P C 1.315 178.552 177.300 -0.105 0.000 1.153 189 P CA 0.997 64.134 63.100 0.063 0.000 0.848 189 P CB 0.596 32.371 31.700 0.126 0.000 0.787 190 V N -1.378 118.421 119.914 -0.192 0.000 2.323 190 V HA -0.170 3.950 4.120 0.001 0.000 0.244 190 V C 2.167 177.900 176.094 -0.601 0.000 1.041 190 V CA 1.842 63.886 62.300 -0.428 0.000 1.025 190 V CB -1.420 30.037 31.823 -0.611 0.000 0.656 190 V HN 0.013 nan 8.190 nan 0.000 0.451 191 Y N -0.248 119.895 120.300 -0.262 0.000 2.445 191 Y HA 0.576 5.127 4.550 0.001 0.000 0.247 191 Y C 1.539 177.173 175.900 -0.444 0.000 1.129 191 Y CA 0.189 58.125 58.100 -0.273 0.000 1.251 191 Y CB 0.010 38.355 38.460 -0.193 0.000 1.176 191 Y HN 0.306 nan 8.280 nan 0.000 0.522 192 G N 1.344 109.694 108.800 -0.751 0.000 2.539 192 G HA2 -0.339 3.622 3.960 0.001 0.000 0.256 192 G HA3 -0.339 3.622 3.960 0.001 0.000 0.256 192 G C -0.384 174.050 174.900 -0.777 0.000 1.233 192 G CA -0.220 43.918 45.100 -1.604 0.000 0.936 192 G HN 0.313 nan 8.290 nan 0.000 0.571 193 N N 1.536 120.051 118.700 -0.308 0.000 2.405 193 N HA 0.223 4.964 4.740 0.001 0.000 0.260 193 N C 1.150 176.662 175.510 0.003 0.000 1.152 193 N CA 0.308 53.374 53.050 0.027 0.000 0.948 193 N CB 0.660 39.325 38.487 0.297 0.000 1.111 193 N HN 0.590 nan 8.380 nan 0.000 0.485 194 Q N 3.667 123.294 119.800 -0.290 0.000 2.280 194 Q HA 0.119 4.460 4.340 0.001 0.000 0.202 194 Q C 1.673 177.242 176.000 -0.718 0.000 0.903 194 Q CA -0.318 55.211 55.803 -0.457 0.000 0.948 194 Q CB 0.561 28.887 28.738 -0.687 0.000 1.058 194 Q HN 0.640 nan 8.270 nan 0.000 0.493 195 L N -0.132 120.684 121.223 -0.679 0.000 1.997 195 L HA -0.252 4.088 4.340 0.001 0.000 0.227 195 L C 0.709 176.943 176.870 -1.060 0.000 1.087 195 L CA 1.819 56.084 54.840 -0.957 0.000 0.797 195 L CB -0.015 41.274 42.059 -1.283 0.000 0.902 195 L HN 0.334 nan 8.230 nan 0.000 0.441 196 F N -1.564 117.849 119.950 -0.895 0.000 2.708 196 F HA 0.280 4.808 4.527 0.002 0.000 0.300 196 F C 0.755 176.472 175.800 -0.138 0.000 1.118 196 F CA -0.381 57.316 58.000 -0.506 0.000 1.307 196 F CB -0.205 38.464 39.000 -0.552 0.000 0.986 196 F HN 0.013 nan 8.300 nan 0.000 0.522 197 M N 1.223 120.820 119.600 -0.004 0.000 2.200 197 M HA 0.097 4.578 4.480 0.001 0.000 0.355 197 M C 1.452 177.672 176.300 -0.134 0.000 1.283 197 M CA 0.141 55.418 55.300 -0.038 0.000 1.124 197 M CB 0.945 33.488 32.600 -0.095 0.000 1.625 197 M HN 0.104 nan 8.290 nan 0.000 0.463 198 K N 2.412 122.706 120.400 -0.177 0.000 2.044 198 K HA 0.026 4.347 4.320 0.001 0.000 0.204 198 K C 0.336 176.825 176.600 -0.185 0.000 1.049 198 K CA 1.510 57.706 56.287 -0.152 0.000 0.945 198 K CB 0.236 32.652 32.500 -0.139 0.000 0.724 198 K HN 0.875 nan 8.250 nan 0.000 0.440 199 T N -2.904 111.522 114.554 -0.213 0.000 2.903 199 T HA 0.427 4.778 4.350 0.001 0.000 0.299 199 T C 0.573 175.267 174.700 -0.010 0.000 1.093 199 T CA -0.931 61.099 62.100 -0.117 0.000 1.002 199 T CB 2.275 71.138 68.868 -0.009 0.000 1.127 199 T HN 0.002 nan 8.240 nan 0.000 0.488 200 R N 0.727 121.246 120.500 0.031 0.000 2.080 200 R HA 0.132 4.473 4.340 0.001 0.000 0.222 200 R C 1.043 177.626 176.300 0.471 0.000 1.107 200 R CA 1.166 57.373 56.100 0.179 0.000 0.980 200 R CB -0.159 30.098 30.300 -0.073 0.000 0.879 200 R HN 0.605 nan 8.270 nan 0.000 0.439 201 N N -0.684 118.249 118.700 0.388 0.000 2.197 201 N HA 0.081 4.822 4.740 0.001 0.000 0.201 201 N C 0.082 175.887 175.510 0.491 0.000 1.148 201 N CA 0.166 53.452 53.050 0.393 0.000 0.883 201 N CB 0.876 39.503 38.487 0.234 0.000 1.012 201 N HN 0.114 nan 8.380 nan 0.000 0.507 202 G N 0.921 110.014 108.800 0.488 0.000 2.281 202 G HA2 -0.045 3.916 3.960 0.001 0.000 0.236 202 G HA3 -0.045 3.916 3.960 0.001 0.000 0.236 202 G C 0.218 175.349 174.900 0.385 0.000 1.053 202 G CA 0.220 45.552 45.100 0.387 0.000 0.874 202 G HN 0.283 nan 8.290 nan 0.000 0.450 203 S N 1.473 117.253 115.700 0.132 0.000 3.315 203 S HA 0.598 5.069 4.470 0.001 0.000 0.195 203 S C 0.051 174.651 174.600 0.001 0.000 1.394 203 S CA -0.720 57.455 58.200 -0.042 0.000 0.983 203 S CB 0.118 63.262 63.200 -0.093 0.000 1.370 203 S HN 0.586 nan 8.310 nan 0.000 0.491 204 M N -0.547 119.116 119.600 0.105 0.000 2.755 204 M HA 0.554 5.035 4.480 0.001 0.000 0.273 204 M C -0.573 175.812 176.300 0.141 0.000 1.278 204 M CA -0.973 54.373 55.300 0.075 0.000 0.819 204 M CB 0.591 33.219 32.600 0.047 0.000 1.694 204 M HN 0.123 nan 8.290 nan 0.000 0.460 205 K N 0.361 120.801 120.400 0.067 0.000 2.469 205 K HA 0.413 4.734 4.320 0.001 0.000 0.274 205 K C 0.913 177.554 176.600 0.068 0.000 0.983 205 K CA 0.687 57.022 56.287 0.080 0.000 0.974 205 K CB 0.724 33.247 32.500 0.038 0.000 0.913 205 K HN 0.785 nan 8.250 nan 0.000 0.493 206 A N 3.656 126.561 122.820 0.141 0.000 1.972 206 A HA -0.140 4.181 4.320 0.001 0.000 0.219 206 A C 1.925 179.353 177.584 -0.260 0.000 1.169 206 A CA 1.919 53.901 52.037 -0.092 0.000 0.635 206 A CB -0.653 18.457 19.000 0.183 0.000 0.810 206 A HN 0.826 nan 8.150 nan 0.000 0.446 207 A N -1.009 121.809 122.820 -0.003 0.000 2.239 207 A HA 0.033 4.354 4.320 0.001 0.000 0.209 207 A C 1.051 178.709 177.584 0.123 0.000 1.171 207 A CA 1.397 53.529 52.037 0.158 0.000 0.768 207 A CB -0.211 18.864 19.000 0.125 0.000 0.790 207 A HN 0.357 nan 8.150 nan 0.000 0.478 208 D N -1.501 118.873 120.400 -0.044 0.000 2.431 208 D HA 0.076 4.716 4.640 0.001 0.000 0.213 208 D C 0.493 176.692 176.300 -0.169 0.000 1.130 208 D CA 0.065 54.041 54.000 -0.040 0.000 0.834 208 D CB 0.062 40.850 40.800 -0.021 0.000 0.985 208 D HN 0.352 nan 8.370 nan 0.000 0.504 209 N N -0.121 118.310 118.700 -0.448 0.000 2.321 209 N HA 0.093 4.834 4.740 0.001 0.000 0.242 209 N C -1.001 174.157 175.510 -0.587 0.000 1.141 209 N CA -0.137 52.541 53.050 -0.620 0.000 0.864 209 N CB -0.007 37.782 38.487 -1.163 0.000 1.100 209 N HN -0.169 nan 8.380 nan 0.000 0.510 210 F N 0.246 120.129 119.950 -0.112 0.000 2.397 210 F HA 0.380 4.908 4.527 0.001 0.000 0.331 210 F C 0.457 176.274 175.800 0.029 0.000 1.090 210 F CA -1.179 56.815 58.000 -0.010 0.000 1.065 210 F CB 0.659 39.652 39.000 -0.011 0.000 1.184 210 F HN -0.115 nan 8.300 nan 0.000 0.499 211 L N 2.857 124.257 121.223 0.294 0.000 2.490 211 L HA 0.059 4.399 4.340 0.001 0.000 0.274 211 L C 0.229 177.211 176.870 0.187 0.000 1.201 211 L CA 0.030 54.984 54.840 0.190 0.000 0.869 211 L CB -0.162 42.019 42.059 0.203 0.000 1.123 211 L HN 0.482 nan 8.230 nan 0.000 0.484 212 D N 7.051 127.508 120.400 0.095 0.000 2.434 212 D HA 0.025 4.666 4.640 0.001 0.000 0.252 212 D C -1.608 174.684 176.300 -0.014 0.000 1.185 212 D CA -1.470 52.569 54.000 0.064 0.000 0.886 212 D CB 1.264 42.085 40.800 0.035 0.000 1.148 212 D HN 0.437 nan 8.370 nan 0.000 0.483 213 P HA -0.169 nan 4.420 nan 0.000 0.219 213 P C 0.696 177.907 177.300 -0.148 0.000 1.146 213 P CA 0.815 63.745 63.100 -0.283 0.000 0.808 213 P CB 0.414 31.997 31.700 -0.195 0.000 0.779 214 N N 0.255 118.921 118.700 -0.056 0.000 2.396 214 N HA -0.067 4.674 4.740 0.001 0.000 0.180 214 N C 1.319 176.821 175.510 -0.014 0.000 1.028 214 N CA 0.908 53.943 53.050 -0.026 0.000 0.893 214 N CB -0.273 38.211 38.487 -0.006 0.000 0.967 214 N HN 0.343 nan 8.380 nan 0.000 0.440 215 K N -0.063 120.328 120.400 -0.015 0.000 2.417 215 K HA 0.296 4.616 4.320 0.001 0.000 0.196 215 K C 0.131 176.743 176.600 0.019 0.000 1.023 215 K CA -0.185 56.108 56.287 0.010 0.000 1.122 215 K CB 0.752 33.263 32.500 0.019 0.000 0.850 215 K HN 0.043 nan 8.250 nan 0.000 0.521 216 A N 0.413 123.224 122.820 -0.016 0.000 2.437 216 A HA 0.401 4.722 4.320 0.001 0.000 0.292 216 A C -0.568 177.045 177.584 0.050 0.000 1.173 216 A CA -0.653 51.395 52.037 0.019 0.000 0.785 216 A CB 1.286 20.234 19.000 -0.088 0.000 1.351 216 A HN 0.023 nan 8.150 nan 0.000 0.431 217 S N 0.408 116.204 115.700 0.160 0.000 2.596 217 S HA 0.097 4.568 4.470 0.001 0.000 0.298 217 S C 1.561 176.265 174.600 0.174 0.000 1.255 217 S CA 0.332 58.672 58.200 0.233 0.000 1.083 217 S CB -0.126 63.354 63.200 0.468 0.000 0.837 217 S HN 1.718 nan 8.310 nan 0.000 0.499 218 S N 5.273 121.041 115.700 0.113 0.000 2.440 218 S HA -0.145 4.325 4.470 0.001 0.000 0.240 218 S C 1.510 176.164 174.600 0.090 0.000 1.014 218 S CA 1.010 59.250 58.200 0.066 0.000 0.980 218 S CB -0.448 62.774 63.200 0.037 0.000 0.775 218 S HN 0.666 nan 8.310 nan 0.000 0.499 219 L N 0.873 122.177 121.223 0.135 0.000 2.291 219 L HA 0.204 4.545 4.340 0.001 0.000 0.214 219 L C 2.329 179.403 176.870 0.339 0.000 1.120 219 L CA 0.989 55.891 54.840 0.103 0.000 0.799 219 L CB -0.765 41.177 42.059 -0.196 0.000 0.925 219 L HN 0.331 nan 8.230 nan 0.000 0.446 220 L N -1.465 119.983 121.223 0.376 0.000 2.141 220 L HA -0.183 4.158 4.340 0.001 0.000 0.209 220 L C 2.294 179.327 176.870 0.272 0.000 1.094 220 L CA 1.443 56.516 54.840 0.389 0.000 0.763 220 L CB -0.403 41.766 42.059 0.182 0.000 0.908 220 L HN 0.464 nan 8.230 nan 0.000 0.437 221 S N -2.917 112.867 115.700 0.141 0.000 3.036 221 S HA 0.040 4.511 4.470 0.001 0.000 0.194 221 S C 1.905 176.580 174.600 0.126 0.000 0.797 221 S CA 0.316 58.596 58.200 0.133 0.000 0.822 221 S CB -0.052 63.170 63.200 0.036 0.000 0.810 221 S HN 0.083 nan 8.310 nan 0.000 0.629 222 S N 1.402 117.146 115.700 0.073 0.000 2.387 222 S HA 0.357 4.828 4.470 0.001 0.000 0.230 222 S C 1.168 175.801 174.600 0.055 0.000 1.035 222 S CA 1.188 59.417 58.200 0.049 0.000 1.014 222 S CB -1.098 62.111 63.200 0.014 0.000 0.836 222 S HN 1.377 nan 8.310 nan 0.000 0.466 223 G N 0.122 108.963 108.800 0.069 0.000 2.423 223 G HA2 0.098 4.059 3.960 0.001 0.000 0.684 223 G HA3 0.098 4.059 3.960 0.001 0.000 0.684 223 G C -1.152 173.656 174.900 -0.154 0.000 1.309 223 G CA -0.669 44.444 45.100 0.021 0.000 0.950 223 G HN 0.304 nan 8.290 nan 0.000 0.587 224 F N 0.882 120.467 119.950 -0.608 0.000 2.480 224 F HA 0.792 5.320 4.527 0.002 0.000 0.329 224 F C 0.145 175.673 175.800 -0.454 0.000 1.091 224 F CA -0.734 56.833 58.000 -0.722 0.000 0.972 224 F CB 2.377 40.511 39.000 -1.444 0.000 1.150 224 F HN 0.499 nan 8.300 nan 0.000 0.467 225 S N 7.116 121.944 115.700 -1.453 0.000 2.520 225 S HA 0.440 4.910 4.470 0.001 0.000 0.324 225 S C -2.633 170.987 174.600 -1.633 0.000 1.069 225 S CA -1.148 56.369 58.200 -1.138 0.000 1.121 225 S CB 1.053 63.895 63.200 -0.598 0.000 0.971 225 S HN 0.400 nan 8.310 nan 0.000 0.463 226 P HA 0.310 nan 4.420 nan 0.000 0.272 226 P C -0.550 176.142 177.300 -1.014 0.000 1.223 226 P CA -0.121 62.255 63.100 -1.206 0.000 0.784 226 P CB 0.448 31.695 31.700 -0.755 0.000 0.923 227 D N 1.477 121.102 120.400 -1.292 0.000 3.118 227 D HA 0.227 4.868 4.640 0.001 0.000 0.259 227 D C -1.504 174.409 176.300 -0.646 0.000 1.292 227 D CA -0.219 53.357 54.000 -0.707 0.000 0.784 227 D CB -0.578 39.964 40.800 -0.431 0.000 1.413 227 D HN 0.085 nan 8.370 nan 0.000 0.583 228 F N 0.669 120.376 119.950 -0.406 0.000 2.470 228 F HA 0.842 5.369 4.527 0.001 0.000 0.329 228 F C 0.766 176.373 175.800 -0.322 0.000 1.072 228 F CA -1.333 56.248 58.000 -0.698 0.000 0.989 228 F CB 1.926 39.892 39.000 -1.724 0.000 1.193 228 F HN 0.095 nan 8.300 nan 0.000 0.481 229 A N 0.997 123.871 122.820 0.090 0.000 2.371 229 A HA 0.809 5.130 4.320 0.001 0.000 0.311 229 A C -0.952 176.890 177.584 0.431 0.000 1.068 229 A CA -0.580 51.598 52.037 0.236 0.000 0.744 229 A CB 1.397 20.533 19.000 0.227 0.000 1.239 229 A HN 0.678 nan 8.150 nan 0.000 0.435 230 T N 1.661 116.431 114.554 0.360 0.000 2.879 230 T HA 0.556 4.906 4.350 0.001 0.000 0.290 230 T C -0.424 174.413 174.700 0.229 0.000 0.993 230 T CA -0.377 61.954 62.100 0.384 0.000 0.975 230 T CB 1.218 70.317 68.868 0.387 0.000 0.981 230 T HN 1.482 nan 8.240 nan 0.000 0.439 231 V N 2.601 122.633 119.914 0.197 0.000 2.483 231 V HA 0.783 4.904 4.120 0.001 0.000 0.295 231 V C -0.700 175.484 176.094 0.151 0.000 1.035 231 V CA -0.730 61.652 62.300 0.136 0.000 0.896 231 V CB 0.940 32.819 31.823 0.093 0.000 0.986 231 V HN 0.864 nan 8.190 nan 0.000 0.447 232 I N 5.058 125.731 120.570 0.172 0.000 2.465 232 I HA 0.570 4.741 4.170 0.001 0.000 0.291 232 I C 0.324 176.595 176.117 0.257 0.000 1.014 232 I CA -0.390 61.045 61.300 0.224 0.000 1.093 232 I CB 2.506 40.679 38.000 0.288 0.000 1.267 232 I HN 0.935 nan 8.210 nan 0.000 0.431 233 T N 3.024 117.653 114.554 0.126 0.000 2.940 233 T HA 0.804 5.155 4.350 0.001 0.000 0.288 233 T C -0.590 173.974 174.700 -0.227 0.000 1.033 233 T CA -0.778 61.323 62.100 0.002 0.000 1.033 233 T CB 2.281 71.147 68.868 -0.003 0.000 1.079 233 T HN 0.462 nan 8.240 nan 0.000 0.496 234 M N 2.452 121.771 119.600 -0.468 0.000 2.322 234 M HA 0.430 4.911 4.480 0.001 0.000 0.286 234 M C -1.777 174.252 176.300 -0.452 0.000 1.111 234 M CA -0.590 54.290 55.300 -0.699 0.000 0.941 234 M CB 2.105 33.641 32.600 -1.772 0.000 1.671 234 M HN 0.803 nan 8.290 nan 0.000 0.470 235 D N 2.638 122.845 120.400 -0.322 0.000 2.390 235 D HA 0.206 4.847 4.640 0.001 0.000 0.249 235 D C 0.538 176.720 176.300 -0.196 0.000 1.144 235 D CA 0.461 54.336 54.000 -0.209 0.000 0.880 235 D CB 1.054 41.764 40.800 -0.150 0.000 1.182 235 D HN 0.724 nan 8.370 nan 0.000 0.451 236 R N 2.414 122.835 120.500 -0.132 0.000 2.189 236 R HA -0.008 4.333 4.340 0.001 0.000 0.218 236 R C 1.322 177.584 176.300 -0.063 0.000 1.074 236 R CA 0.645 56.694 56.100 -0.084 0.000 0.991 236 R CB 0.216 30.490 30.300 -0.044 0.000 0.883 236 R HN 0.411 nan 8.270 nan 0.000 0.457 237 K N 0.464 120.823 120.400 -0.068 0.000 2.400 237 K HA 0.136 4.456 4.320 0.001 0.000 0.194 237 K C 0.577 177.147 176.600 -0.050 0.000 1.033 237 K CA 0.142 56.400 56.287 -0.048 0.000 1.021 237 K CB 0.336 32.810 32.500 -0.044 0.000 0.808 237 K HN 0.047 nan 8.250 nan 0.000 0.505 238 A N 1.641 124.415 122.820 -0.075 0.000 2.584 238 A HA -0.054 4.267 4.320 0.001 0.000 0.239 238 A C 1.552 179.115 177.584 -0.036 0.000 1.043 238 A CA 0.542 52.538 52.037 -0.069 0.000 0.756 238 A CB 0.275 19.206 19.000 -0.115 0.000 0.963 238 A HN 0.239 nan 8.150 nan 0.000 0.511 239 S N 1.586 117.274 115.700 -0.020 0.000 2.368 239 S HA -0.109 4.362 4.470 0.001 0.000 0.224 239 S C 1.153 175.759 174.600 0.011 0.000 1.029 239 S CA 1.637 59.835 58.200 -0.004 0.000 0.988 239 S CB -0.214 62.985 63.200 -0.002 0.000 0.838 239 S HN 0.713 nan 8.310 nan 0.000 0.462 240 K N 1.673 122.083 120.400 0.016 0.000 2.299 240 K HA 0.190 4.511 4.320 0.001 0.000 0.268 240 K C -0.150 176.493 176.600 0.072 0.000 1.075 240 K CA -0.363 55.949 56.287 0.043 0.000 0.936 240 K CB 0.429 32.956 32.500 0.045 0.000 1.228 240 K HN 0.172 nan 8.250 nan 0.000 0.454 241 Q N 2.493 122.352 119.800 0.099 0.000 2.259 241 Q HA 0.030 4.370 4.340 0.001 0.000 0.228 241 Q C -0.786 175.418 176.000 0.340 0.000 0.909 241 Q CA 0.354 56.272 55.803 0.191 0.000 0.948 241 Q CB 0.440 29.275 28.738 0.162 0.000 1.041 241 Q HN 0.531 nan 8.270 nan 0.000 0.445 242 Q N -0.413 119.548 119.800 0.268 0.000 2.347 242 Q HA 0.506 4.847 4.340 0.001 0.000 0.271 242 Q C -0.944 175.207 176.000 0.252 0.000 1.064 242 Q CA -0.158 55.787 55.803 0.236 0.000 0.800 242 Q CB 2.342 31.151 28.738 0.119 0.000 1.304 242 Q HN -0.132 nan 8.270 nan 0.000 0.438 243 T N 1.721 116.424 114.554 0.247 0.000 2.921 243 T HA 0.539 4.890 4.350 0.001 0.000 0.297 243 T C -0.690 174.090 174.700 0.133 0.000 1.013 243 T CA -0.932 61.309 62.100 0.235 0.000 0.990 243 T CB 0.871 69.991 68.868 0.419 0.000 1.023 243 T HN 0.381 nan 8.240 nan 0.000 0.447 244 N N 2.014 120.781 118.700 0.112 0.000 2.489 244 N HA 0.719 5.460 4.740 0.001 0.000 0.284 244 N C -0.853 174.720 175.510 0.105 0.000 1.158 244 N CA -0.543 52.560 53.050 0.090 0.000 0.965 244 N CB 1.977 40.505 38.487 0.068 0.000 1.195 244 N HN 0.632 nan 8.380 nan 0.000 0.506 245 I N 0.006 120.647 120.570 0.119 0.000 2.743 245 I HA 0.192 4.363 4.170 0.001 0.000 0.292 245 I C -1.662 174.561 176.117 0.177 0.000 1.343 245 I CA -0.617 60.766 61.300 0.137 0.000 1.038 245 I CB 1.925 40.003 38.000 0.130 0.000 1.311 245 I HN 0.293 nan 8.210 nan 0.000 0.426 246 D N 6.809 127.300 120.400 0.152 0.000 2.185 246 D HA 0.513 5.154 4.640 0.001 0.000 0.247 246 D C -0.903 175.522 176.300 0.209 0.000 1.027 246 D CA -0.210 53.883 54.000 0.156 0.000 0.861 246 D CB 2.913 43.770 40.800 0.095 0.000 1.202 246 D HN 0.128 nan 8.370 nan 0.000 0.453 247 V N 2.490 122.562 119.914 0.264 0.000 2.540 247 V HA 0.434 4.555 4.120 0.001 0.000 0.302 247 V C -0.387 175.879 176.094 0.287 0.000 1.035 247 V CA -0.721 61.770 62.300 0.317 0.000 0.873 247 V CB 1.742 33.821 31.823 0.427 0.000 0.992 247 V HN 0.346 nan 8.190 nan 0.000 0.428 248 I N 4.545 125.307 120.570 0.320 0.000 2.466 248 I HA 0.457 4.628 4.170 0.001 0.000 0.289 248 I C -0.766 175.628 176.117 0.462 0.000 1.026 248 I CA -0.378 61.103 61.300 0.302 0.000 1.078 248 I CB 1.639 39.753 38.000 0.190 0.000 1.249 248 I HN 0.452 nan 8.210 nan 0.000 0.429 249 Y N 4.027 124.414 120.300 0.146 0.000 2.342 249 Y HA 0.619 5.170 4.550 0.001 0.000 0.334 249 Y C 0.257 176.250 175.900 0.154 0.000 1.067 249 Y CA -0.574 57.632 58.100 0.177 0.000 1.128 249 Y CB 1.806 40.361 38.460 0.159 0.000 1.200 249 Y HN 0.521 nan 8.280 nan 0.000 0.464 250 E N 2.867 123.236 120.200 0.282 0.000 2.367 250 E HA 0.454 4.805 4.350 0.001 0.000 0.273 250 E C -1.532 175.183 176.600 0.191 0.000 0.903 250 E CA -1.120 55.399 56.400 0.199 0.000 0.764 250 E CB 2.185 31.969 29.700 0.140 0.000 1.252 250 E HN 0.610 nan 8.360 nan 0.000 0.446 251 R N 2.509 123.080 120.500 0.118 0.000 2.575 251 R HA 0.526 4.866 4.340 0.001 0.000 0.293 251 R C -1.903 174.376 176.300 -0.036 0.000 0.983 251 R CA -0.563 55.555 56.100 0.031 0.000 0.887 251 R CB 1.653 31.996 30.300 0.071 0.000 1.184 251 R HN 0.261 nan 8.270 nan 0.000 0.445 252 V N 5.042 124.876 119.914 -0.132 0.000 2.409 252 V HA 0.521 4.642 4.120 0.001 0.000 0.291 252 V C -0.149 175.816 176.094 -0.214 0.000 1.020 252 V CA -0.740 61.484 62.300 -0.126 0.000 0.848 252 V CB 1.591 33.341 31.823 -0.121 0.000 0.990 252 V HN 0.746 nan 8.190 nan 0.000 0.430 253 R N 2.444 122.865 120.500 -0.132 0.000 2.589 253 R HA 0.595 4.936 4.340 0.001 0.000 0.293 253 R C -1.254 174.893 176.300 -0.254 0.000 0.963 253 R CA -0.815 55.177 56.100 -0.180 0.000 0.905 253 R CB 1.858 32.199 30.300 0.067 0.000 1.144 253 R HN 0.630 nan 8.270 nan 0.000 0.459 254 D N 0.121 120.151 120.400 -0.618 0.000 2.440 254 D HA 0.183 4.824 4.640 0.001 0.000 0.258 254 D C -1.032 175.218 176.300 -0.083 0.000 1.092 254 D CA -0.223 53.481 54.000 -0.493 0.000 1.016 254 D CB 1.176 41.512 40.800 -0.773 0.000 1.141 254 D HN 0.306 nan 8.370 nan 0.000 0.552 255 D N -0.137 120.333 120.400 0.117 0.000 2.471 255 D HA 0.151 4.792 4.640 0.001 0.000 0.245 255 D C -1.584 175.019 176.300 0.505 0.000 1.116 255 D CA -0.527 53.671 54.000 0.329 0.000 0.853 255 D CB 0.253 41.093 40.800 0.068 0.000 1.123 255 D HN 0.233 nan 8.370 nan 0.000 0.540 256 Y N 3.616 124.224 120.300 0.513 0.000 2.504 256 Y HA 0.317 4.868 4.550 0.001 0.000 0.339 256 Y C -0.413 175.735 175.900 0.414 0.000 0.974 256 Y CA -0.583 57.786 58.100 0.448 0.000 1.232 256 Y CB 0.441 39.183 38.460 0.470 0.000 1.108 256 Y HN 0.275 nan 8.280 nan 0.000 0.509 257 Q N 5.973 125.778 119.800 0.008 0.000 2.243 257 Q HA 0.496 4.837 4.340 0.001 0.000 0.252 257 Q C -1.205 174.733 176.000 -0.103 0.000 0.909 257 Q CA -0.718 55.117 55.803 0.052 0.000 0.922 257 Q CB 2.308 31.095 28.738 0.082 0.000 1.215 257 Q HN 0.681 nan 8.270 nan 0.000 0.427 258 L N 3.664 124.925 121.223 0.063 0.000 2.341 258 L HA 0.510 4.851 4.340 0.001 0.000 0.278 258 L C -0.659 176.395 176.870 0.307 0.000 1.005 258 L CA -0.861 53.999 54.840 0.034 0.000 0.818 258 L CB 1.320 43.173 42.059 -0.344 0.000 1.259 258 L HN 0.729 nan 8.230 nan 0.000 0.418 259 H N 2.001 121.235 119.070 0.274 0.000 2.930 259 H HA 0.178 4.734 4.556 0.001 0.000 0.371 259 H C -1.958 173.578 175.328 0.347 0.000 1.169 259 H CA -0.997 55.251 56.048 0.333 0.000 1.157 259 H CB 1.501 31.360 29.762 0.162 0.000 1.789 259 H HN 0.740 nan 8.280 nan 0.000 0.547 260 W N 7.058 128.232 121.300 -0.208 0.000 2.357 260 W HA 0.162 4.823 4.660 0.002 0.000 0.317 260 W C 0.281 176.486 176.519 -0.522 0.000 1.101 260 W CA 0.288 57.233 57.345 -0.667 0.000 1.380 260 W CB 1.099 30.020 29.460 -0.897 0.000 1.266 260 W HN 0.937 nan 8.180 nan 0.000 0.419 261 T N 0.552 114.527 114.554 -0.965 0.000 2.595 261 T HA -0.219 4.132 4.350 0.001 0.000 0.264 261 T C 1.388 175.795 174.700 -0.488 0.000 1.058 261 T CA 2.911 64.632 62.100 -0.631 0.000 1.166 261 T CB -0.270 68.253 68.868 -0.575 0.000 0.863 261 T HN 0.604 nan 8.240 nan 0.000 0.415 262 S N -1.259 113.934 115.700 -0.845 0.000 1.408 262 S HA -0.026 4.445 4.470 0.001 0.000 0.144 262 S C 1.547 175.953 174.600 -0.324 0.000 0.577 262 S CA 0.630 58.649 58.200 -0.301 0.000 1.608 262 S CB -0.863 62.260 63.200 -0.128 0.000 0.879 262 S HN 0.777 nan 8.310 nan 0.000 0.302 263 T N 0.686 114.812 114.554 -0.714 0.000 2.999 263 T HA 0.390 4.741 4.350 0.001 0.000 0.247 263 T C 0.529 174.699 174.700 -0.883 0.000 1.012 263 T CA 0.735 62.526 62.100 -0.514 0.000 1.048 263 T CB -0.222 68.446 68.868 -0.334 0.000 1.020 263 T HN 0.750 nan 8.240 nan 0.000 0.478 264 N N -0.873 116.992 118.700 -1.393 0.000 3.344 264 N HA 0.224 4.964 4.740 0.001 0.000 0.296 264 N C -1.923 172.846 175.510 -1.234 0.000 1.571 264 N CA -0.956 51.391 53.050 -1.172 0.000 0.844 264 N CB 0.369 38.541 38.487 -0.525 0.000 1.718 264 N HN 0.337 nan 8.380 nan 0.000 0.589 265 W N 0.306 121.395 121.300 -0.352 0.000 2.417 265 W HA 0.521 5.182 4.660 0.001 0.000 0.317 265 W C 0.542 176.978 176.519 -0.139 0.000 1.121 265 W CA -0.458 56.791 57.345 -0.160 0.000 1.208 265 W CB 1.270 30.751 29.460 0.034 0.000 1.253 265 W HN 0.350 nan 8.180 nan 0.000 0.533 266 K N 2.150 122.630 120.400 0.133 0.000 2.427 266 K HA 0.724 5.045 4.320 0.001 0.000 0.252 266 K C -0.333 176.369 176.600 0.170 0.000 0.931 266 K CA -0.703 55.630 56.287 0.076 0.000 0.793 266 K CB 1.584 34.088 32.500 0.007 0.000 1.211 266 K HN 0.634 nan 8.250 nan 0.000 0.426 267 G N 0.630 109.441 108.800 0.018 0.000 2.453 267 G HA2 0.528 4.489 3.960 0.001 0.000 0.323 267 G HA3 0.528 4.489 3.960 0.001 0.000 0.323 267 G C -1.318 173.556 174.900 -0.042 0.000 1.198 267 G CA -0.392 44.634 45.100 -0.123 0.000 0.959 267 G HN 0.427 nan 8.290 nan 0.000 0.482 268 T N -0.658 113.831 114.554 -0.108 0.000 2.909 268 T HA 0.577 4.928 4.350 0.001 0.000 0.299 268 T C -1.223 173.532 174.700 0.092 0.000 1.073 268 T CA -0.785 61.392 62.100 0.128 0.000 0.999 268 T CB 1.733 70.676 68.868 0.124 0.000 1.098 268 T HN 0.628 nan 8.240 nan 0.000 0.477 269 N N 1.548 120.402 118.700 0.257 0.000 2.346 269 N HA 0.536 5.277 4.740 0.001 0.000 0.289 269 N C -1.360 174.287 175.510 0.230 0.000 1.027 269 N CA -0.402 52.860 53.050 0.352 0.000 0.864 269 N CB 1.947 40.735 38.487 0.501 0.000 1.370 269 N HN 0.485 nan 8.380 nan 0.000 0.481 270 T N 2.936 117.595 114.554 0.175 0.000 2.758 270 T HA 0.315 4.666 4.350 0.001 0.000 0.285 270 T C -0.216 174.474 174.700 -0.018 0.000 0.981 270 T CA -0.576 61.548 62.100 0.039 0.000 0.965 270 T CB 0.522 69.364 68.868 -0.044 0.000 0.927 270 T HN 0.350 nan 8.240 nan 0.000 0.448 271 K N 2.440 122.823 120.400 -0.028 0.000 2.326 271 K HA 0.127 4.448 4.320 0.001 0.000 0.275 271 K C -0.029 176.475 176.600 -0.159 0.000 1.018 271 K CA -0.454 55.786 56.287 -0.078 0.000 0.962 271 K CB 0.274 32.755 32.500 -0.032 0.000 0.953 271 K HN 0.565 nan 8.250 nan 0.000 0.475 272 D N 1.699 121.981 120.400 -0.198 0.000 2.692 272 D HA -0.182 4.459 4.640 0.001 0.000 0.233 272 D C 0.595 176.733 176.300 -0.269 0.000 1.172 272 D CA 0.883 54.763 54.000 -0.200 0.000 0.636 272 D CB -0.650 40.069 40.800 -0.134 0.000 1.028 272 D HN 0.459 nan 8.370 nan 0.000 0.419 273 K N -0.699 119.448 120.400 -0.422 0.000 2.148 273 K HA -0.050 4.271 4.320 0.001 0.000 0.204 273 K C 0.104 176.172 176.600 -0.887 0.000 1.050 273 K CA 1.182 56.984 56.287 -0.809 0.000 0.942 273 K CB 0.312 31.976 32.500 -1.393 0.000 0.724 273 K HN 0.395 nan 8.250 nan 0.000 0.446 274 W N -0.719 120.493 121.300 -0.147 0.000 3.032 274 W HA 0.370 5.031 4.660 0.002 0.000 0.335 274 W C -1.043 175.405 176.519 -0.118 0.000 1.154 274 W CA -0.807 56.461 57.345 -0.130 0.000 1.204 274 W CB 1.471 30.837 29.460 -0.155 0.000 1.416 274 W HN -0.356 nan 8.180 nan 0.000 0.521 275 T N 2.284 116.926 114.554 0.146 0.000 2.906 275 T HA 0.180 4.531 4.350 0.001 0.000 0.302 275 T C -0.814 173.925 174.700 0.066 0.000 1.002 275 T CA -0.531 61.609 62.100 0.066 0.000 0.988 275 T CB 1.142 70.028 68.868 0.030 0.000 0.972 275 T HN 0.091 nan 8.240 nan 0.000 0.447 276 D N 3.189 123.623 120.400 0.056 0.000 2.359 276 D HA 0.243 4.884 4.640 0.001 0.000 0.230 276 D C 0.209 176.551 176.300 0.070 0.000 1.118 276 D CA -0.374 53.657 54.000 0.051 0.000 0.844 276 D CB 1.609 42.434 40.800 0.042 0.000 1.059 276 D HN 0.340 nan 8.370 nan 0.000 0.493 277 R N 0.932 121.469 120.500 0.061 0.000 2.437 277 R HA 0.387 4.728 4.340 0.001 0.000 0.310 277 R C -1.121 175.218 176.300 0.066 0.000 0.955 277 R CA -0.576 55.571 56.100 0.077 0.000 0.851 277 R CB 1.266 31.604 30.300 0.063 0.000 1.161 277 R HN 0.234 nan 8.270 nan 0.000 0.446 278 S N 2.917 118.674 115.700 0.094 0.000 2.667 278 S HA 0.277 4.748 4.470 0.001 0.000 0.304 278 S C -1.115 173.525 174.600 0.067 0.000 1.135 278 S CA -0.484 57.747 58.200 0.052 0.000 1.125 278 S CB 1.146 64.361 63.200 0.025 0.000 0.996 278 S HN 0.625 nan 8.310 nan 0.000 0.474 279 S N 3.337 119.061 115.700 0.039 0.000 2.608 279 S HA 0.678 5.149 4.470 0.001 0.000 0.291 279 S C -0.783 173.809 174.600 -0.013 0.000 1.146 279 S CA -0.421 57.805 58.200 0.044 0.000 1.043 279 S CB 1.276 64.501 63.200 0.041 0.000 1.037 279 S HN 0.847 nan 8.310 nan 0.000 0.520 280 E N 1.411 121.600 120.200 -0.019 0.000 2.354 280 E HA 0.325 4.676 4.350 0.001 0.000 0.283 280 E C -1.325 175.164 176.600 -0.185 0.000 0.938 280 E CA -0.625 55.687 56.400 -0.148 0.000 0.777 280 E CB 1.395 30.945 29.700 -0.249 0.000 1.222 280 E HN 0.671 nan 8.360 nan 0.000 0.423 281 R N 3.294 123.647 120.500 -0.245 0.000 2.368 281 R HA 0.445 4.786 4.340 0.001 0.000 0.302 281 R C -1.492 174.600 176.300 -0.348 0.000 1.002 281 R CA -0.132 55.867 56.100 -0.169 0.000 0.929 281 R CB 0.674 30.928 30.300 -0.077 0.000 1.073 281 R HN 0.431 nan 8.270 nan 0.000 0.464 282 Y N 1.942 122.239 120.300 -0.005 0.000 2.524 282 Y HA 0.418 4.969 4.550 0.001 0.000 0.344 282 Y C -0.527 175.352 175.900 -0.035 0.000 1.012 282 Y CA -0.943 57.141 58.100 -0.027 0.000 1.068 282 Y CB 2.004 40.440 38.460 -0.040 0.000 1.249 282 Y HN 0.386 nan 8.280 nan 0.000 0.468 283 K N 2.281 122.746 120.400 0.109 0.000 2.323 283 K HA 0.545 4.866 4.320 0.001 0.000 0.259 283 K C -1.340 175.244 176.600 -0.027 0.000 0.947 283 K CA -0.229 56.079 56.287 0.036 0.000 0.819 283 K CB 1.125 33.634 32.500 0.015 0.000 1.109 283 K HN 0.499 nan 8.250 nan 0.000 0.429 284 I N 2.027 122.559 120.570 -0.063 0.000 2.336 284 I HA 0.198 4.369 4.170 0.001 0.000 0.292 284 I C -0.398 175.608 176.117 -0.186 0.000 0.991 284 I CA -0.462 60.718 61.300 -0.200 0.000 1.227 284 I CB 1.313 39.099 38.000 -0.357 0.000 1.366 284 I HN 0.455 nan 8.210 nan 0.000 0.466 285 D N 5.987 126.265 120.400 -0.203 0.000 2.453 285 D HA 0.163 4.804 4.640 0.001 0.000 0.238 285 D C 0.175 176.334 176.300 -0.234 0.000 1.088 285 D CA -0.497 53.415 54.000 -0.146 0.000 0.854 285 D CB 0.806 41.530 40.800 -0.127 0.000 1.076 285 D HN 0.375 nan 8.370 nan 0.000 0.533 286 W N 2.387 123.711 121.300 0.040 0.000 2.699 286 W HA 0.083 4.744 4.660 0.001 0.000 0.249 286 W C 1.834 178.309 176.519 -0.073 0.000 1.280 286 W CA -0.010 57.367 57.345 0.053 0.000 1.345 286 W CB 0.328 29.860 29.460 0.120 0.000 1.128 286 W HN 0.476 nan 8.180 nan 0.000 0.642 287 E N 0.234 120.485 120.200 0.086 0.000 2.099 287 E HA -0.053 4.298 4.350 0.001 0.000 0.191 287 E C 1.873 178.421 176.600 -0.087 0.000 0.962 287 E CA 0.709 57.121 56.400 0.020 0.000 0.826 287 E CB -0.041 29.680 29.700 0.034 0.000 0.788 287 E HN 0.181 nan 8.360 nan 0.000 0.461 288 K N 0.676 120.986 120.400 -0.149 0.000 2.296 288 K HA -0.005 4.316 4.320 0.001 0.000 0.200 288 K C -0.300 176.085 176.600 -0.358 0.000 1.048 288 K CA 0.415 56.588 56.287 -0.189 0.000 0.966 288 K CB 0.243 32.653 32.500 -0.151 0.000 0.754 288 K HN 0.048 nan 8.250 nan 0.000 0.466 289 E N 1.421 121.216 120.200 -0.675 0.000 2.257 289 E HA -0.194 4.157 4.350 0.001 0.000 0.217 289 E C -0.980 174.905 176.600 -1.192 0.000 1.248 289 E CA 0.642 56.133 56.400 -1.515 0.000 0.691 289 E CB -1.565 27.643 29.700 -0.821 0.000 1.185 289 E HN 0.587 nan 8.360 nan 0.000 0.377 290 E N -0.131 119.547 120.200 -0.871 0.000 2.372 290 E HA 0.656 5.007 4.350 0.001 0.000 0.279 290 E C -0.761 175.677 176.600 -0.270 0.000 0.946 290 E CA -1.011 55.224 56.400 -0.276 0.000 0.769 290 E CB 1.730 31.355 29.700 -0.125 0.000 1.230 290 E HN 0.057 nan 8.360 nan 0.000 0.442 291 M N 2.103 121.408 119.600 -0.493 0.000 2.383 291 M HA 0.423 4.904 4.480 0.001 0.000 0.325 291 M C -0.931 175.294 176.300 -0.125 0.000 1.092 291 M CA -0.432 54.596 55.300 -0.454 0.000 0.961 291 M CB 2.307 34.343 32.600 -0.940 0.000 1.672 291 M HN 0.877 nan 8.290 nan 0.000 0.438 292 T N -0.233 114.323 114.554 0.004 0.000 2.883 292 T HA 0.782 5.133 4.350 0.001 0.000 0.296 292 T C -0.987 173.793 174.700 0.133 0.000 1.117 292 T CA -0.940 61.208 62.100 0.080 0.000 1.006 292 T CB 1.952 70.837 68.868 0.028 0.000 1.191 292 T HN 0.751 nan 8.240 nan 0.000 0.508 293 N N 0.000 118.742 118.700 0.070 0.000 1.763 293 N HA 0.000 4.741 4.740 0.001 0.000 0.220 293 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 293 N CB 0.000 38.322 38.487 -0.274 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667