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_F 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 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 D N 1.133 121.533 120.400 0.002 0.000 2.158 2 D HA -0.183 4.456 4.640 -0.001 0.000 0.197 2 D C 2.222 178.523 176.300 0.003 0.000 0.995 2 D CA 2.180 56.181 54.000 0.002 0.000 0.846 2 D CB -0.195 40.605 40.800 -0.001 0.000 0.941 2 D HN 0.759 nan 8.370 nan 0.000 0.456 3 S N 0.514 116.216 115.700 0.003 0.000 2.447 3 S HA -0.141 4.328 4.470 -0.001 0.000 0.233 3 S C 1.433 176.035 174.600 0.004 0.000 1.006 3 S CA 0.844 59.045 58.200 0.003 0.000 0.957 3 S CB -0.036 63.166 63.200 0.003 0.000 0.773 3 S HN 0.070 nan 8.310 nan 0.000 0.507 4 D N 2.268 122.671 120.400 0.005 0.000 2.219 4 D HA 0.013 4.653 4.640 -0.001 0.000 0.205 4 D C 1.506 177.809 176.300 0.006 0.000 0.970 4 D CA 1.199 55.203 54.000 0.006 0.000 0.851 4 D CB -0.161 40.644 40.800 0.008 0.000 0.943 4 D HN 0.765 nan 8.370 nan 0.000 0.488 5 I N -2.374 118.199 120.570 0.006 0.000 3.816 5 I HA 0.244 4.413 4.170 -0.001 0.000 0.334 5 I C -0.815 175.305 176.117 0.005 0.000 1.551 5 I CA -0.486 60.817 61.300 0.006 0.000 1.153 5 I CB -0.529 37.475 38.000 0.006 0.000 1.197 5 I HN -0.289 nan 8.210 nan 0.000 0.439 6 N N 1.470 120.173 118.700 0.004 0.000 2.721 6 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 6 N C -0.598 174.914 175.510 0.004 0.000 1.072 6 N CA 0.800 53.853 53.050 0.004 0.000 0.710 6 N CB -1.316 37.173 38.487 0.004 0.000 0.993 6 N HN 0.588 nan 8.380 nan 0.000 0.547 7 I N 0.113 120.685 120.570 0.003 0.000 2.474 7 I HA 0.159 4.328 4.170 -0.001 0.000 0.294 7 I C 0.656 176.774 176.117 0.002 0.000 1.005 7 I CA -1.010 60.291 61.300 0.003 0.000 1.113 7 I CB 1.734 39.736 38.000 0.003 0.000 1.289 7 I HN 0.045 nan 8.210 nan 0.000 0.436 8 K N 4.563 124.964 120.400 0.001 0.000 2.491 8 K HA 0.035 4.354 4.320 -0.001 0.000 0.279 8 K C -0.243 176.356 176.600 -0.001 0.000 1.026 8 K CA 0.066 56.353 56.287 0.000 0.000 1.070 8 K CB 0.389 32.889 32.500 0.001 0.000 0.887 8 K HN 0.588 nan 8.250 nan 0.000 0.481 9 T N 3.534 118.087 114.554 -0.002 0.000 2.891 9 T HA 0.060 4.410 4.350 -0.001 0.000 0.296 9 T C 1.172 175.868 174.700 -0.006 0.000 1.025 9 T CA 1.269 63.367 62.100 -0.004 0.000 1.149 9 T CB 0.286 69.152 68.868 -0.004 0.000 1.007 9 T HN 0.899 nan 8.240 nan 0.000 0.528 10 G N 3.191 111.985 108.800 -0.009 0.000 2.205 10 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.261 10 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.261 10 G C 1.209 176.103 174.900 -0.011 0.000 0.980 10 G CA 0.580 45.672 45.100 -0.012 0.000 0.632 10 G HN 0.738 nan 8.290 nan 0.000 0.533 11 T N 1.048 115.598 114.554 -0.006 0.000 2.737 11 T HA -0.102 4.247 4.350 -0.001 0.000 0.269 11 T C 2.496 177.194 174.700 -0.004 0.000 1.040 11 T CA 2.796 64.894 62.100 -0.003 0.000 1.142 11 T CB -0.409 68.459 68.868 0.000 0.000 0.861 11 T HN 1.152 nan 8.240 nan 0.000 0.456 12 T N -0.879 113.671 114.554 -0.006 0.000 3.122 12 T HA 0.141 4.490 4.350 -0.001 0.000 0.250 12 T C 0.098 174.784 174.700 -0.022 0.000 1.067 12 T CA -0.433 61.664 62.100 -0.005 0.000 0.966 12 T CB 0.004 68.873 68.868 0.000 0.000 1.002 12 T HN 0.051 nan 8.240 nan 0.000 0.542 13 D N 1.355 121.737 120.400 -0.030 0.000 2.304 13 D HA 0.423 5.063 4.640 -0.001 0.000 0.247 13 D C 0.187 176.446 176.300 -0.068 0.000 1.089 13 D CA -0.476 53.494 54.000 -0.050 0.000 0.910 13 D CB 1.252 42.027 40.800 -0.041 0.000 1.199 13 D HN 0.316 nan 8.370 nan 0.000 0.426 14 I N 0.145 120.647 120.570 -0.114 0.000 2.612 14 I HA 0.367 4.536 4.170 -0.001 0.000 0.295 14 I C 1.522 177.592 176.117 -0.079 0.000 1.011 14 I CA 0.241 61.452 61.300 -0.148 0.000 1.326 14 I CB 1.405 39.217 38.000 -0.313 0.000 1.427 14 I HN 0.652 nan 8.210 nan 0.000 0.537 15 G N 2.820 111.590 108.800 -0.049 0.000 2.255 15 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.196 15 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.196 15 G C 0.236 175.137 174.900 0.001 0.000 0.998 15 G CA 0.014 45.106 45.100 -0.014 0.000 0.656 15 G HN 0.781 nan 8.290 nan 0.000 0.490 16 S N 0.656 116.354 115.700 -0.002 0.000 2.592 16 S HA 0.458 4.927 4.470 -0.001 0.000 0.271 16 S C 0.842 175.450 174.600 0.013 0.000 1.326 16 S CA 0.659 58.862 58.200 0.005 0.000 1.024 16 S CB 0.915 64.116 63.200 0.002 0.000 0.921 16 S HN 0.888 nan 8.310 nan 0.000 0.527 17 N N 0.444 119.153 118.700 0.015 0.000 2.716 17 N HA -0.136 4.603 4.740 -0.001 0.000 0.250 17 N C -0.911 174.613 175.510 0.024 0.000 1.033 17 N CA 1.383 54.444 53.050 0.018 0.000 0.727 17 N CB -1.671 36.826 38.487 0.017 0.000 0.950 17 N HN 0.803 nan 8.380 nan 0.000 0.541 18 T N -0.078 114.492 114.554 0.028 0.000 2.916 18 T HA 0.290 4.640 4.350 -0.001 0.000 0.298 18 T C 0.021 174.745 174.700 0.040 0.000 1.031 18 T CA -0.404 61.719 62.100 0.038 0.000 0.993 18 T CB 2.216 71.111 68.868 0.044 0.000 1.045 18 T HN -0.086 nan 8.240 nan 0.000 0.454 19 T N 2.849 117.429 114.554 0.044 0.000 2.728 19 T HA 0.427 4.776 4.350 -0.001 0.000 0.296 19 T C 0.200 174.937 174.700 0.061 0.000 0.940 19 T CA -0.377 61.750 62.100 0.044 0.000 1.013 19 T CB 0.268 69.157 68.868 0.035 0.000 0.912 19 T HN 0.348 nan 8.240 nan 0.000 0.484 20 V N 5.556 125.507 119.914 0.062 0.000 2.439 20 V HA 0.378 4.498 4.120 -0.001 0.000 0.282 20 V C 0.259 176.403 176.094 0.083 0.000 1.039 20 V CA -0.838 61.512 62.300 0.084 0.000 0.913 20 V CB 1.144 33.008 31.823 0.068 0.000 0.983 20 V HN 0.606 nan 8.190 nan 0.000 0.460 21 K N 3.676 124.154 120.400 0.130 0.000 2.235 21 K HA 0.569 4.889 4.320 -0.001 0.000 0.266 21 K C 0.114 176.793 176.600 0.132 0.000 0.980 21 K CA -0.251 56.113 56.287 0.129 0.000 0.849 21 K CB 1.925 34.510 32.500 0.141 0.000 1.098 21 K HN 0.941 nan 8.250 nan 0.000 0.445 22 T N -1.378 113.154 114.554 -0.038 0.000 2.940 22 T HA 0.884 5.233 4.350 -0.001 0.000 0.288 22 T C 0.204 174.543 174.700 -0.602 0.000 1.045 22 T CA -1.004 60.880 62.100 -0.359 0.000 1.018 22 T CB 2.265 70.963 68.868 -0.283 0.000 1.151 22 T HN 0.518 nan 8.240 nan 0.000 0.529 23 G N -0.156 107.878 108.800 -1.277 0.000 2.632 23 G HA2 0.534 4.493 3.960 -0.001 0.000 0.292 23 G HA3 0.534 4.493 3.960 -0.001 0.000 0.292 23 G C -2.286 172.194 174.900 -0.700 0.000 1.465 23 G CA -0.672 43.794 45.100 -1.057 0.000 0.824 23 G HN 0.710 nan 8.290 nan 0.000 0.509 24 D N 0.407 120.713 120.400 -0.158 0.000 2.649 24 D HA 0.572 5.211 4.640 -0.001 0.000 0.249 24 D C -0.839 175.527 176.300 0.109 0.000 1.112 24 D CA -0.295 53.731 54.000 0.044 0.000 0.850 24 D CB 2.234 43.088 40.800 0.089 0.000 1.399 24 D HN 0.061 nan 8.370 nan 0.000 0.503 25 L N 2.869 124.176 121.223 0.140 0.000 2.404 25 L HA 0.436 4.775 4.340 -0.001 0.000 0.272 25 L C -0.410 176.528 176.870 0.114 0.000 0.980 25 L CA -0.824 54.117 54.840 0.168 0.000 0.836 25 L CB 1.511 43.742 42.059 0.287 0.000 1.238 25 L HN 0.105 nan 8.230 nan 0.000 0.408 26 V N 2.409 122.370 119.914 0.078 0.000 2.513 26 V HA 0.776 4.895 4.120 -0.001 0.000 0.299 26 V C 0.036 176.146 176.094 0.028 0.000 1.035 26 V CA -0.300 62.011 62.300 0.018 0.000 0.889 26 V CB 2.348 34.203 31.823 0.053 0.000 0.988 26 V HN 0.856 nan 8.190 nan 0.000 0.440 27 T N 3.840 118.380 114.554 -0.024 0.000 2.921 27 T HA 0.448 4.797 4.350 -0.001 0.000 0.297 27 T C -1.458 173.276 174.700 0.057 0.000 1.013 27 T CA -0.407 61.697 62.100 0.008 0.000 0.990 27 T CB 1.345 70.183 68.868 -0.050 0.000 1.023 27 T HN 0.560 nan 8.240 nan 0.000 0.447 28 Y N 2.746 123.051 120.300 0.008 0.000 2.345 28 Y HA 0.402 4.952 4.550 -0.001 0.000 0.331 28 Y C -0.483 175.429 175.900 0.019 0.000 0.959 28 Y CA -0.846 57.283 58.100 0.048 0.000 1.204 28 Y CB 0.857 39.377 38.460 0.099 0.000 1.135 28 Y HN 0.530 nan 8.280 nan 0.000 0.477 29 D N 6.261 126.284 120.400 -0.629 0.000 2.411 29 D HA 0.123 4.762 4.640 -0.001 0.000 0.225 29 D C 0.413 176.277 176.300 -0.728 0.000 1.156 29 D CA 0.100 53.812 54.000 -0.480 0.000 0.874 29 D CB 1.083 41.718 40.800 -0.275 0.000 1.034 29 D HN 0.739 nan 8.370 nan 0.000 0.502 30 K N 2.517 122.635 120.400 -0.470 0.000 2.002 30 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 30 K C 1.635 178.164 176.600 -0.118 0.000 1.048 30 K CA 1.084 57.247 56.287 -0.208 0.000 0.930 30 K CB 0.145 32.675 32.500 0.050 0.000 0.714 30 K HN 0.470 nan 8.250 nan 0.000 0.438 31 E N 0.855 120.999 120.200 -0.094 0.000 2.153 31 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 31 E C 1.128 177.691 176.600 -0.062 0.000 0.988 31 E CA 1.014 57.380 56.400 -0.058 0.000 0.811 31 E CB 0.182 29.855 29.700 -0.046 0.000 0.746 31 E HN 0.231 nan 8.360 nan 0.000 0.466 32 N N -0.309 118.336 118.700 -0.091 0.000 2.236 32 N HA 0.063 4.802 4.740 -0.001 0.000 0.196 32 N C 0.164 175.652 175.510 -0.036 0.000 1.114 32 N CA 0.781 53.801 53.050 -0.050 0.000 0.859 32 N CB 1.155 39.624 38.487 -0.030 0.000 0.982 32 N HN 0.228 nan 8.380 nan 0.000 0.493 33 G N 1.867 110.613 108.800 -0.089 0.000 2.372 33 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.297 33 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.297 33 G C -0.231 174.696 174.900 0.044 0.000 1.005 33 G CA 0.305 45.404 45.100 -0.002 0.000 1.173 33 G HN 0.240 nan 8.290 nan 0.000 0.511 34 M N 0.693 120.226 119.600 -0.112 0.000 2.204 34 M HA 0.261 4.741 4.480 -0.001 0.000 0.293 34 M C -0.168 176.179 176.300 0.078 0.000 0.994 34 M CA -0.685 54.648 55.300 0.055 0.000 0.925 34 M CB 2.155 34.797 32.600 0.070 0.000 1.577 34 M HN 0.390 nan 8.290 nan 0.000 0.439 35 H N 4.709 123.897 119.070 0.196 0.000 2.705 35 H HA 0.346 4.901 4.556 -0.001 0.000 0.291 35 H C -1.192 174.184 175.328 0.080 0.000 1.085 35 H CA -0.188 56.005 56.048 0.241 0.000 1.357 35 H CB 0.772 30.660 29.762 0.210 0.000 1.419 35 H HN 0.621 nan 8.280 nan 0.000 0.462 36 K N 5.056 125.256 120.400 -0.333 0.000 2.265 36 K HA 0.260 4.579 4.320 -0.001 0.000 0.267 36 K C -0.369 175.996 176.600 -0.391 0.000 0.994 36 K CA -0.941 55.055 56.287 -0.485 0.000 0.860 36 K CB 1.924 34.006 32.500 -0.698 0.000 1.099 36 K HN 0.354 nan 8.250 nan 0.000 0.448 37 K N 3.218 123.469 120.400 -0.248 0.000 2.443 37 K HA 0.328 4.647 4.320 -0.001 0.000 0.252 37 K C -1.505 175.092 176.600 -0.006 0.000 0.933 37 K CA -0.682 55.527 56.287 -0.130 0.000 0.792 37 K CB 1.979 34.392 32.500 -0.145 0.000 1.185 37 K HN 0.379 nan 8.250 nan 0.000 0.425 38 V N 5.402 125.328 119.914 0.019 0.000 2.417 38 V HA 0.462 4.581 4.120 -0.001 0.000 0.291 38 V C -0.771 175.383 176.094 0.100 0.000 1.024 38 V CA -0.867 61.441 62.300 0.013 0.000 0.861 38 V CB 1.179 32.898 31.823 -0.174 0.000 0.985 38 V HN 0.655 nan 8.190 nan 0.000 0.436 39 F N 7.983 127.905 119.950 -0.047 0.000 2.460 39 F HA 0.714 5.240 4.527 -0.001 0.000 0.341 39 F C -0.619 175.141 175.800 -0.067 0.000 1.130 39 F CA -0.993 56.950 58.000 -0.097 0.000 0.962 39 F CB 0.918 39.858 39.000 -0.101 0.000 1.171 39 F HN 0.572 nan 8.300 nan 0.000 0.436 40 Y N 1.880 121.728 120.300 -0.753 0.000 2.587 40 Y HA 0.874 5.423 4.550 -0.001 0.000 0.337 40 Y C -1.151 174.293 175.900 -0.760 0.000 1.065 40 Y CA -1.491 56.213 58.100 -0.661 0.000 1.126 40 Y CB 1.751 39.911 38.460 -0.499 0.000 1.279 40 Y HN 0.405 nan 8.280 nan 0.000 0.489 41 S N 1.766 117.269 115.700 -0.327 0.000 2.649 41 S HA 0.443 4.912 4.470 -0.001 0.000 0.274 41 S C -1.657 172.860 174.600 -0.138 0.000 1.176 41 S CA -0.671 57.403 58.200 -0.210 0.000 0.988 41 S CB 0.366 63.453 63.200 -0.189 0.000 1.071 41 S HN 0.538 nan 8.310 nan 0.000 0.478 42 F N 2.660 122.642 119.950 0.053 0.000 2.405 42 F HA 0.545 5.071 4.527 -0.001 0.000 0.355 42 F C 0.286 176.136 175.800 0.084 0.000 1.121 42 F CA -0.594 57.450 58.000 0.073 0.000 1.112 42 F CB 0.718 39.757 39.000 0.065 0.000 1.126 42 F HN 0.385 nan 8.300 nan 0.000 0.481 43 I N 3.241 123.975 120.570 0.272 0.000 2.437 43 I HA 0.169 4.338 4.170 -0.001 0.000 0.279 43 I C -0.758 175.487 176.117 0.213 0.000 1.028 43 I CA -0.485 60.927 61.300 0.187 0.000 1.142 43 I CB 1.260 39.325 38.000 0.107 0.000 1.266 43 I HN 0.404 nan 8.210 nan 0.000 0.461 44 D N 5.591 126.107 120.400 0.193 0.000 2.557 44 D HA 0.062 4.701 4.640 -0.001 0.000 0.236 44 D C -0.371 176.001 176.300 0.120 0.000 1.154 44 D CA -0.244 53.859 54.000 0.171 0.000 0.985 44 D CB 0.366 41.260 40.800 0.158 0.000 1.010 44 D HN 0.312 nan 8.370 nan 0.000 0.516 45 D N 2.049 122.521 120.400 0.121 0.000 2.325 45 D HA 0.033 4.672 4.640 -0.001 0.000 0.251 45 D C 0.900 177.264 176.300 0.106 0.000 1.196 45 D CA -0.268 53.789 54.000 0.095 0.000 0.866 45 D CB 1.011 41.852 40.800 0.068 0.000 1.101 45 D HN 0.028 nan 8.370 nan 0.000 0.476 46 K N 2.818 123.263 120.400 0.074 0.000 2.515 46 K HA -0.022 4.298 4.320 -0.001 0.000 0.196 46 K C 0.449 177.085 176.600 0.059 0.000 1.038 46 K CA 0.307 56.629 56.287 0.059 0.000 0.967 46 K CB 0.111 32.636 32.500 0.041 0.000 0.780 46 K HN 0.404 nan 8.250 nan 0.000 0.483 47 N N 0.513 119.259 118.700 0.077 0.000 2.238 47 N HA -0.034 4.705 4.740 -0.001 0.000 0.222 47 N C -0.684 174.903 175.510 0.129 0.000 1.133 47 N CA 0.058 53.152 53.050 0.074 0.000 0.854 47 N CB 0.271 38.791 38.487 0.055 0.000 1.041 47 N HN 0.193 nan 8.380 nan 0.000 0.510 48 H N 0.775 119.851 119.070 0.009 0.000 2.524 48 H HA 0.240 4.795 4.556 -0.001 0.000 0.353 48 H C 1.128 176.455 175.328 -0.002 0.000 1.136 48 H CA -0.765 55.286 56.048 0.006 0.000 1.193 48 H CB 0.932 30.702 29.762 0.014 0.000 1.558 48 H HN -0.021 nan 8.280 nan 0.000 0.515 49 N N 2.963 121.464 118.700 -0.331 0.000 2.573 49 N HA -0.067 4.673 4.740 -0.001 0.000 0.187 49 N C -0.576 174.798 175.510 -0.228 0.000 1.107 49 N CA 0.697 53.603 53.050 -0.239 0.000 0.918 49 N CB 0.232 38.586 38.487 -0.222 0.000 0.966 49 N HN 0.475 nan 8.380 nan 0.000 0.448 50 K N -0.725 119.514 120.400 -0.268 0.000 2.533 50 K HA 0.333 4.653 4.320 -0.001 0.000 0.272 50 K C -0.847 175.754 176.600 0.003 0.000 0.985 50 K CA -0.807 55.394 56.287 -0.145 0.000 0.876 50 K CB 2.227 34.620 32.500 -0.177 0.000 1.452 50 K HN -0.147 nan 8.250 nan 0.000 0.439 51 K N 1.199 121.575 120.400 -0.040 0.000 2.202 51 K HA 0.389 4.709 4.320 -0.001 0.000 0.264 51 K C -0.531 176.161 176.600 0.153 0.000 1.010 51 K CA -0.238 56.098 56.287 0.082 0.000 0.940 51 K CB 0.545 33.069 32.500 0.039 0.000 0.983 51 K HN 0.301 nan 8.250 nan 0.000 0.475 52 L N 2.698 124.123 121.223 0.336 0.000 2.388 52 L HA 0.505 4.844 4.340 -0.001 0.000 0.264 52 L C -1.478 175.630 176.870 0.396 0.000 0.998 52 L CA -1.256 53.788 54.840 0.341 0.000 0.817 52 L CB 1.863 44.048 42.059 0.210 0.000 1.338 52 L HN 0.433 nan 8.230 nan 0.000 0.414 53 L N 3.239 124.627 121.223 0.276 0.000 2.438 53 L HA 0.590 4.929 4.340 -0.001 0.000 0.270 53 L C -1.297 175.529 176.870 -0.074 0.000 0.972 53 L CA -0.312 54.467 54.840 -0.102 0.000 0.831 53 L CB 2.037 43.835 42.059 -0.436 0.000 1.273 53 L HN 0.212 nan 8.230 nan 0.000 0.405 54 V N 6.687 126.524 119.914 -0.129 0.000 2.347 54 V HA 0.485 4.605 4.120 -0.001 0.000 0.280 54 V C 0.049 176.088 176.094 -0.092 0.000 1.021 54 V CA -0.302 61.968 62.300 -0.049 0.000 0.847 54 V CB 1.368 33.184 31.823 -0.011 0.000 0.990 54 V HN 0.604 nan 8.190 nan 0.000 0.444 55 I N 5.880 126.434 120.570 -0.027 0.000 2.355 55 I HA 0.491 4.660 4.170 -0.001 0.000 0.288 55 I C 0.228 176.381 176.117 0.059 0.000 0.999 55 I CA -0.437 60.846 61.300 -0.028 0.000 1.163 55 I CB 1.173 39.145 38.000 -0.045 0.000 1.316 55 I HN 0.449 nan 8.210 nan 0.000 0.454 56 R N 4.122 124.668 120.500 0.076 0.000 2.295 56 R HA 0.389 4.729 4.340 -0.001 0.000 0.324 56 R C -0.389 175.960 176.300 0.080 0.000 0.968 56 R CA -0.568 55.596 56.100 0.107 0.000 0.837 56 R CB 1.676 32.091 30.300 0.191 0.000 1.133 56 R HN 0.584 nan 8.270 nan 0.000 0.450 57 T N 0.550 115.136 114.554 0.053 0.000 2.743 57 T HA 0.414 4.763 4.350 -0.001 0.000 0.292 57 T C 0.134 174.813 174.700 -0.034 0.000 0.972 57 T CA -0.731 61.428 62.100 0.098 0.000 0.967 57 T CB 1.590 70.585 68.868 0.211 0.000 0.926 57 T HN 0.435 nan 8.240 nan 0.000 0.459 58 K N 1.907 122.318 120.400 0.017 0.000 2.221 58 K HA 0.823 5.142 4.320 -0.001 0.000 0.294 58 K C 0.880 177.481 176.600 0.003 0.000 0.960 58 K CA -0.621 55.604 56.287 -0.103 0.000 1.024 58 K CB 0.127 32.555 32.500 -0.120 0.000 3.406 58 K HN 0.898 nan 8.250 nan 0.000 1.152 59 G N 0.167 108.948 108.800 -0.030 0.000 2.584 59 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.229 59 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.229 59 G C -0.899 174.034 174.900 0.054 0.000 1.320 59 G CA -0.258 44.874 45.100 0.053 0.000 0.891 59 G HN 0.487 nan 8.290 nan 0.000 0.573 60 T N -0.085 114.564 114.554 0.160 0.000 3.097 60 T HA 0.544 4.893 4.350 -0.001 0.000 0.332 60 T C -0.363 174.433 174.700 0.159 0.000 1.269 60 T CA -0.410 61.718 62.100 0.046 0.000 1.076 60 T CB 1.506 70.381 68.868 0.010 0.000 1.209 60 T HN 0.757 nan 8.240 nan 0.000 0.474 61 I N 2.547 123.186 120.570 0.115 0.000 2.312 61 I HA 0.550 4.719 4.170 -0.001 0.000 0.290 61 I C 0.912 177.164 176.117 0.225 0.000 1.008 61 I CA -0.864 60.583 61.300 0.244 0.000 1.226 61 I CB 1.235 39.467 38.000 0.387 0.000 1.371 61 I HN 0.787 nan 8.210 nan 0.000 0.468 62 A N 4.659 127.618 122.820 0.232 0.000 2.520 62 A HA 0.351 4.670 4.320 -0.001 0.000 0.235 62 A C 1.361 179.139 177.584 0.324 0.000 1.065 62 A CA 0.497 52.663 52.037 0.214 0.000 0.764 62 A CB 0.214 19.320 19.000 0.178 0.000 1.002 62 A HN 0.955 nan 8.150 nan 0.000 0.502 63 G N -0.772 108.214 108.800 0.310 0.000 2.424 63 G HA2 0.136 4.095 3.960 -0.001 0.000 0.214 63 G HA3 0.136 4.095 3.960 -0.001 0.000 0.214 63 G C 0.497 175.562 174.900 0.274 0.000 1.202 63 G CA 0.760 46.107 45.100 0.413 0.000 0.793 63 G HN 1.004 nan 8.290 nan 0.000 0.534 64 Q N -1.746 118.179 119.800 0.209 0.000 2.488 64 Q HA -0.209 4.130 4.340 -0.001 0.000 0.279 64 Q C -0.668 175.422 176.000 0.149 0.000 1.174 64 Q CA 0.118 56.005 55.803 0.140 0.000 0.888 64 Q CB -2.133 26.652 28.738 0.079 0.000 1.254 64 Q HN 0.628 nan 8.270 nan 0.000 0.475 65 Y N 2.267 122.595 120.300 0.047 0.000 2.605 65 Y HA 0.235 4.784 4.550 -0.001 0.000 0.336 65 Y C 0.437 176.310 175.900 -0.045 0.000 1.111 65 Y CA 0.603 58.701 58.100 -0.002 0.000 1.422 65 Y CB 0.324 38.757 38.460 -0.046 0.000 1.193 65 Y HN 0.219 nan 8.280 nan 0.000 0.526 66 R N 3.488 123.874 120.500 -0.191 0.000 2.634 66 R HA 0.530 4.869 4.340 -0.001 0.000 0.263 66 R C -2.302 173.878 176.300 -0.200 0.000 1.060 66 R CA -1.081 54.935 56.100 -0.140 0.000 0.898 66 R CB 0.423 30.710 30.300 -0.022 0.000 1.253 66 R HN 0.327 nan 8.270 nan 0.000 0.461 67 V N 4.293 124.094 119.914 -0.189 0.000 2.421 67 V HA 0.030 4.149 4.120 -0.001 0.000 0.271 67 V C 0.380 176.424 176.094 -0.083 0.000 1.031 67 V CA 0.161 62.341 62.300 -0.200 0.000 1.032 67 V CB -0.526 31.245 31.823 -0.087 0.000 1.009 67 V HN 0.834 nan 8.190 nan 0.000 0.477 68 Y N 3.050 123.279 120.300 -0.118 0.000 2.522 68 Y HA 0.355 4.905 4.550 -0.001 0.000 0.277 68 Y C 1.051 176.938 175.900 -0.022 0.000 1.104 68 Y CA 0.010 58.054 58.100 -0.092 0.000 1.260 68 Y CB -0.032 38.328 38.460 -0.167 0.000 1.151 68 Y HN 0.537 nan 8.280 nan 0.000 0.539 69 S N 0.255 115.405 115.700 -0.917 0.000 2.536 69 S HA 0.597 5.066 4.470 -0.001 0.000 0.298 69 S C -0.963 173.487 174.600 -0.250 0.000 1.083 69 S CA -0.703 57.197 58.200 -0.501 0.000 0.995 69 S CB 2.714 65.567 63.200 -0.578 0.000 1.058 69 S HN 0.431 nan 8.310 nan 0.000 0.488 70 E N 0.495 120.636 120.200 -0.097 0.000 2.287 70 E HA 0.363 4.712 4.350 -0.001 0.000 0.274 70 E C -1.880 174.726 176.600 0.009 0.000 0.896 70 E CA -0.324 56.063 56.400 -0.022 0.000 0.788 70 E CB 1.354 31.051 29.700 -0.004 0.000 1.244 70 E HN 0.648 nan 8.360 nan 0.000 0.408 71 E N 2.812 123.033 120.200 0.034 0.000 3.037 71 E HA 0.432 4.781 4.350 -0.001 0.000 0.220 71 E C -0.066 176.571 176.600 0.061 0.000 1.142 71 E CA 0.255 56.682 56.400 0.045 0.000 0.888 71 E CB 1.356 31.086 29.700 0.051 0.000 1.329 71 E HN 0.850 nan 8.360 nan 0.000 0.409 72 G N 1.100 109.931 108.800 0.050 0.000 2.760 72 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.246 72 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.246 72 G C 0.635 175.577 174.900 0.070 0.000 1.359 72 G CA -0.386 44.745 45.100 0.053 0.000 0.861 72 G HN 0.586 nan 8.290 nan 0.000 0.541 73 A N -0.619 122.240 122.820 0.065 0.000 2.238 73 A HA 0.284 4.603 4.320 -0.001 0.000 0.208 73 A C 1.722 179.409 177.584 0.172 0.000 1.177 73 A CA 1.507 53.596 52.037 0.086 0.000 0.804 73 A CB -0.350 18.667 19.000 0.028 0.000 0.823 73 A HN 0.646 nan 8.150 nan 0.000 0.482 74 N N -0.928 117.877 118.700 0.174 0.000 2.322 74 N HA 0.089 4.828 4.740 -0.001 0.000 0.181 74 N C -0.406 175.323 175.510 0.366 0.000 1.088 74 N CA 0.284 53.488 53.050 0.257 0.000 0.885 74 N CB 0.359 38.961 38.487 0.190 0.000 1.013 74 N HN 0.253 nan 8.380 nan 0.000 0.472 75 K N 0.305 120.859 120.400 0.257 0.000 2.498 75 K HA 0.450 4.769 4.320 -0.001 0.000 0.254 75 K C -1.466 175.221 176.600 0.146 0.000 0.933 75 K CA -0.492 55.932 56.287 0.228 0.000 0.806 75 K CB 2.685 35.291 32.500 0.176 0.000 1.301 75 K HN -0.190 nan 8.250 nan 0.000 0.432 76 S N 0.338 116.125 115.700 0.146 0.000 2.547 76 S HA 0.724 5.194 4.470 -0.001 0.000 0.270 76 S C -1.443 173.299 174.600 0.238 0.000 1.150 76 S CA -0.611 57.675 58.200 0.144 0.000 0.850 76 S CB 1.664 64.987 63.200 0.204 0.000 1.118 76 S HN 0.753 nan 8.310 nan 0.000 0.461 77 G N 1.375 110.154 108.800 -0.035 0.000 2.482 77 G HA2 0.696 4.655 3.960 -0.001 0.000 0.317 77 G HA3 0.696 4.655 3.960 -0.001 0.000 0.317 77 G C -1.819 172.905 174.900 -0.293 0.000 1.241 77 G CA -0.561 44.470 45.100 -0.114 0.000 0.967 77 G HN 0.778 nan 8.290 nan 0.000 0.482 78 L N 1.704 122.893 121.223 -0.056 0.000 2.381 78 L HA 0.843 5.182 4.340 -0.001 0.000 0.274 78 L C 0.146 177.149 176.870 0.222 0.000 0.988 78 L CA -0.629 54.070 54.840 -0.235 0.000 0.824 78 L CB 1.824 43.292 42.059 -0.984 0.000 1.263 78 L HN 0.728 nan 8.230 nan 0.000 0.410 79 A N 5.730 128.640 122.820 0.150 0.000 2.290 79 A HA 0.789 5.108 4.320 -0.001 0.000 0.310 79 A C -1.204 176.413 177.584 0.055 0.000 1.202 79 A CA -0.477 51.614 52.037 0.090 0.000 0.837 79 A CB 0.400 19.244 19.000 -0.259 0.000 1.139 79 A HN 0.819 nan 8.150 nan 0.000 0.509 80 W N 2.057 123.326 121.300 -0.053 0.000 3.107 80 W HA 0.594 5.254 4.660 -0.001 0.000 0.331 80 W C -3.362 173.173 176.519 0.027 0.000 1.204 80 W CA -2.737 54.577 57.345 -0.051 0.000 1.184 80 W CB 1.237 30.610 29.460 -0.144 0.000 1.421 80 W HN 0.428 nan 8.180 nan 0.000 0.544 81 P HA 0.078 nan 4.420 nan 0.000 0.286 81 P C 0.685 177.976 177.300 -0.015 0.000 1.321 81 P CA 0.060 63.100 63.100 -0.100 0.000 0.790 81 P CB 1.253 32.850 31.700 -0.172 0.000 0.897 82 S N 2.763 118.211 115.700 -0.419 0.000 2.524 82 S HA 0.453 4.922 4.470 -0.001 0.000 0.216 82 S C 0.732 175.366 174.600 0.058 0.000 0.987 82 S CA -0.122 57.943 58.200 -0.225 0.000 0.909 82 S CB 0.112 62.946 63.200 -0.609 0.000 0.781 82 S HN 0.611 nan 8.310 nan 0.000 0.521 83 A N 0.433 123.166 122.820 -0.145 0.000 2.589 83 A HA 0.717 5.037 4.320 -0.001 0.000 0.296 83 A C -1.778 175.623 177.584 -0.305 0.000 1.062 83 A CA -0.724 51.268 52.037 -0.075 0.000 0.686 83 A CB 0.798 19.793 19.000 -0.009 0.000 1.282 83 A HN 0.245 nan 8.150 nan 0.000 0.404 84 F N 1.095 121.090 119.950 0.075 0.000 2.529 84 F HA 0.653 5.179 4.527 -0.001 0.000 0.320 84 F C 0.345 176.175 175.800 0.049 0.000 1.118 84 F CA -0.236 57.795 58.000 0.052 0.000 0.915 84 F CB 2.659 41.642 39.000 -0.028 0.000 1.161 84 F HN 0.512 nan 8.300 nan 0.000 0.445 85 K N 2.021 122.572 120.400 0.252 0.000 2.435 85 K HA 0.877 5.196 4.320 -0.001 0.000 0.251 85 K C -1.714 174.983 176.600 0.162 0.000 0.954 85 K CA -1.104 55.293 56.287 0.183 0.000 0.820 85 K CB 3.289 35.859 32.500 0.118 0.000 1.292 85 K HN 0.324 nan 8.250 nan 0.000 0.436 86 V N 2.235 122.257 119.914 0.181 0.000 2.668 86 V HA 0.324 4.443 4.120 -0.001 0.000 0.304 86 V C -1.210 175.036 176.094 0.252 0.000 1.071 86 V CA -0.800 61.596 62.300 0.160 0.000 0.894 86 V CB 1.846 33.782 31.823 0.189 0.000 1.008 86 V HN 0.741 nan 8.190 nan 0.000 0.425 87 Q N 3.938 123.880 119.800 0.237 0.000 2.389 87 Q HA 0.807 5.146 4.340 -0.001 0.000 0.277 87 Q C -1.856 174.270 176.000 0.210 0.000 1.082 87 Q CA -0.835 55.078 55.803 0.184 0.000 0.810 87 Q CB 3.170 31.971 28.738 0.106 0.000 1.374 87 Q HN 0.549 nan 8.270 nan 0.000 0.422 88 L N 1.456 122.779 121.223 0.167 0.000 2.386 88 L HA 0.539 4.878 4.340 -0.001 0.000 0.271 88 L C -0.882 176.051 176.870 0.106 0.000 0.993 88 L CA -0.298 54.640 54.840 0.163 0.000 0.819 88 L CB 2.128 44.301 42.059 0.190 0.000 1.294 88 L HN 0.528 nan 8.230 nan 0.000 0.414 89 Q N 2.628 122.492 119.800 0.106 0.000 2.271 89 Q HA 0.633 4.972 4.340 -0.001 0.000 0.268 89 Q C -1.852 174.199 176.000 0.085 0.000 1.021 89 Q CA -0.543 55.308 55.803 0.080 0.000 0.802 89 Q CB 1.954 30.731 28.738 0.065 0.000 1.282 89 Q HN 0.590 nan 8.270 nan 0.000 0.431 90 L N 5.544 126.815 121.223 0.079 0.000 2.289 90 L HA 0.528 4.868 4.340 -0.001 0.000 0.285 90 L C -2.112 174.798 176.870 0.067 0.000 1.049 90 L CA -1.968 52.923 54.840 0.085 0.000 0.804 90 L CB 1.149 43.266 42.059 0.095 0.000 1.195 90 L HN 0.516 nan 8.230 nan 0.000 0.428 91 P HA -0.056 nan 4.420 nan 0.000 0.267 91 P C 0.035 177.362 177.300 0.045 0.000 1.201 91 P CA 0.057 63.187 63.100 0.050 0.000 0.775 91 P CB 0.648 32.377 31.700 0.050 0.000 0.854 92 D N 1.200 121.621 120.400 0.034 0.000 2.221 92 D HA -0.179 4.460 4.640 -0.001 0.000 0.204 92 D C 1.468 177.785 176.300 0.028 0.000 0.982 92 D CA 1.166 55.183 54.000 0.029 0.000 0.857 92 D CB -0.199 40.613 40.800 0.021 0.000 0.934 92 D HN 0.401 nan 8.370 nan 0.000 0.475 93 N N 0.251 118.970 118.700 0.031 0.000 2.494 93 N HA -0.107 4.633 4.740 -0.001 0.000 0.182 93 N C -0.041 175.490 175.510 0.035 0.000 1.076 93 N CA 0.356 53.423 53.050 0.029 0.000 0.908 93 N CB -0.142 38.361 38.487 0.027 0.000 0.967 93 N HN 0.107 nan 8.380 nan 0.000 0.449 94 E N 1.158 121.387 120.200 0.048 0.000 2.413 94 E HA -0.003 4.346 4.350 -0.001 0.000 0.263 94 E C 1.450 178.077 176.600 0.045 0.000 1.015 94 E CA -0.028 56.409 56.400 0.062 0.000 0.916 94 E CB 1.735 31.489 29.700 0.089 0.000 0.947 94 E HN 0.166 nan 8.360 nan 0.000 0.440 95 V N -0.168 119.766 119.914 0.033 0.000 3.052 95 V HA 0.157 4.276 4.120 -0.001 0.000 0.254 95 V C 1.034 177.123 176.094 -0.008 0.000 1.100 95 V CA 0.542 62.842 62.300 0.000 0.000 1.112 95 V CB -0.566 31.241 31.823 -0.028 0.000 0.738 95 V HN 0.548 nan 8.190 nan 0.000 0.469 96 A N 0.790 123.626 122.820 0.026 0.000 2.507 96 A HA 0.447 4.766 4.320 -0.001 0.000 0.235 96 A C 0.153 177.776 177.584 0.064 0.000 1.070 96 A CA 0.256 52.320 52.037 0.045 0.000 0.768 96 A CB -0.002 19.133 19.000 0.224 0.000 1.011 96 A HN 0.730 nan 8.150 nan 0.000 0.502 97 Q N 0.285 120.122 119.800 0.061 0.000 2.389 97 Q HA 0.499 4.839 4.340 -0.001 0.000 0.277 97 Q C -1.190 174.870 176.000 0.100 0.000 1.082 97 Q CA -0.633 55.211 55.803 0.068 0.000 0.810 97 Q CB 2.366 31.125 28.738 0.034 0.000 1.374 97 Q HN 0.717 nan 8.270 nan 0.000 0.422 98 I N 1.200 121.836 120.570 0.111 0.000 2.471 98 I HA -0.025 4.144 4.170 -0.001 0.000 0.286 98 I C 0.906 177.095 176.117 0.120 0.000 1.079 98 I CA 0.522 61.908 61.300 0.144 0.000 1.398 98 I CB 1.068 39.169 38.000 0.169 0.000 1.403 98 I HN 0.702 nan 8.210 nan 0.000 0.530 99 S N 3.510 119.259 115.700 0.082 0.000 2.599 99 S HA 0.117 4.586 4.470 -0.001 0.000 0.236 99 S C 0.146 174.655 174.600 -0.152 0.000 1.077 99 S CA 0.181 58.386 58.200 0.007 0.000 0.906 99 S CB 0.273 63.490 63.200 0.027 0.000 0.804 99 S HN 0.784 nan 8.310 nan 0.000 0.497 100 D N -1.352 118.900 120.400 -0.247 0.000 2.665 100 D HA 0.499 5.138 4.640 -0.001 0.000 0.287 100 D C -1.841 174.141 176.300 -0.531 0.000 1.266 100 D CA -0.361 53.248 54.000 -0.651 0.000 0.830 100 D CB 1.673 42.306 40.800 -0.278 0.000 1.356 100 D HN 0.308 nan 8.370 nan 0.000 0.437 101 Y N -1.453 118.981 120.300 0.223 0.000 2.702 101 Y HA 0.641 5.190 4.550 -0.001 0.000 0.336 101 Y C -1.698 174.493 175.900 0.485 0.000 1.203 101 Y CA -1.252 57.065 58.100 0.361 0.000 1.072 101 Y CB 1.338 39.949 38.460 0.251 0.000 1.327 101 Y HN 0.370 nan 8.280 nan 0.000 0.456 102 Y N 2.032 122.718 120.300 0.644 0.000 2.521 102 Y HA 0.528 5.077 4.550 -0.001 0.000 0.328 102 Y C -3.034 173.104 175.900 0.397 0.000 1.151 102 Y CA -1.986 56.386 58.100 0.453 0.000 1.054 102 Y CB 2.710 41.315 38.460 0.241 0.000 1.338 102 Y HN 0.504 nan 8.280 nan 0.000 0.453 103 P HA 0.399 nan 4.420 nan 0.000 0.277 103 P C -1.107 176.191 177.300 -0.002 0.000 1.271 103 P CA -0.144 62.499 63.100 -0.761 0.000 0.795 103 P CB 1.624 33.011 31.700 -0.521 0.000 1.101 104 R N -0.474 119.970 120.500 -0.093 0.000 3.084 104 R HA 0.458 4.797 4.340 -0.001 0.000 0.234 104 R C -0.060 176.254 176.300 0.023 0.000 1.433 104 R CA -1.016 55.120 56.100 0.061 0.000 1.053 104 R CB 0.349 30.738 30.300 0.149 0.000 1.449 104 R HN 0.402 nan 8.270 nan 0.000 0.505 105 N N 1.097 119.809 118.700 0.019 0.000 2.499 105 N HA 0.131 4.870 4.740 -0.001 0.000 0.281 105 N C -0.651 174.879 175.510 0.034 0.000 1.098 105 N CA -0.068 52.992 53.050 0.016 0.000 0.979 105 N CB 1.543 40.026 38.487 -0.005 0.000 1.121 105 N HN 0.531 nan 8.380 nan 0.000 0.466 106 S N 0.855 116.577 115.700 0.037 0.000 2.578 106 S HA 0.554 5.024 4.470 -0.001 0.000 0.301 106 S C 0.183 174.806 174.600 0.038 0.000 1.091 106 S CA -0.940 57.288 58.200 0.046 0.000 1.032 106 S CB 1.005 64.238 63.200 0.055 0.000 1.064 106 S HN 0.393 nan 8.310 nan 0.000 0.508 107 I N 2.989 123.582 120.570 0.037 0.000 2.517 107 I HA 0.099 4.269 4.170 -0.001 0.000 0.285 107 I C 0.226 176.363 176.117 0.033 0.000 1.106 107 I CA -0.042 61.276 61.300 0.029 0.000 1.402 107 I CB 0.116 38.132 38.000 0.025 0.000 1.399 107 I HN 0.624 nan 8.210 nan 0.000 0.535 108 D N 4.948 125.368 120.400 0.032 0.000 2.354 108 D HA 0.349 4.989 4.640 -0.001 0.000 0.247 108 D C 0.330 176.652 176.300 0.037 0.000 1.138 108 D CA 0.069 54.094 54.000 0.042 0.000 0.958 108 D CB 1.597 42.426 40.800 0.049 0.000 1.144 108 D HN 0.584 nan 8.370 nan 0.000 0.458 109 T N -2.866 111.717 114.554 0.050 0.000 2.838 109 T HA 0.697 5.047 4.350 -0.001 0.000 0.292 109 T C -0.669 174.072 174.700 0.069 0.000 1.113 109 T CA -0.977 61.149 62.100 0.043 0.000 1.008 109 T CB 2.796 71.687 68.868 0.038 0.000 1.259 109 T HN 0.561 nan 8.240 nan 0.000 0.520 110 K N -0.112 120.324 120.400 0.059 0.000 2.555 110 K HA 0.574 4.894 4.320 -0.001 0.000 0.279 110 K C -1.592 175.056 176.600 0.079 0.000 0.986 110 K CA -0.967 55.379 56.287 0.099 0.000 0.880 110 K CB 2.148 34.680 32.500 0.054 0.000 1.474 110 K HN 0.742 nan 8.250 nan 0.000 0.433 111 E N 1.006 121.280 120.200 0.123 0.000 2.171 111 E HA 0.267 4.616 4.350 -0.001 0.000 0.271 111 E C -1.771 174.894 176.600 0.108 0.000 0.916 111 E CA -0.854 55.564 56.400 0.030 0.000 0.774 111 E CB 2.062 31.774 29.700 0.020 0.000 1.128 111 E HN 0.470 nan 8.360 nan 0.000 0.403 112 Y N 2.438 122.616 120.300 -0.204 0.000 2.361 112 Y HA 0.372 4.922 4.550 -0.001 0.000 0.337 112 Y C -1.498 174.293 175.900 -0.182 0.000 0.965 112 Y CA -1.019 57.045 58.100 -0.060 0.000 1.091 112 Y CB 0.895 39.344 38.460 -0.019 0.000 1.182 112 Y HN 0.416 nan 8.280 nan 0.000 0.450 113 F N 3.288 123.065 119.950 -0.289 0.000 2.426 113 F HA 0.489 5.015 4.527 -0.001 0.000 0.348 113 F C 0.007 175.614 175.800 -0.322 0.000 1.124 113 F CA -0.665 57.207 58.000 -0.213 0.000 1.008 113 F CB 1.832 40.742 39.000 -0.150 0.000 1.139 113 F HN 0.282 nan 8.300 nan 0.000 0.452 114 S N 1.794 117.477 115.700 -0.029 0.000 2.433 114 S HA 0.672 5.141 4.470 -0.001 0.000 0.310 114 S C -0.330 174.183 174.600 -0.146 0.000 1.097 114 S CA -0.645 57.480 58.200 -0.125 0.000 1.103 114 S CB 1.342 64.589 63.200 0.077 0.000 0.992 114 S HN 0.552 nan 8.310 nan 0.000 0.469 115 T N 3.418 117.815 114.554 -0.263 0.000 2.861 115 T HA 0.585 4.935 4.350 -0.001 0.000 0.287 115 T C -1.167 173.415 174.700 -0.197 0.000 1.003 115 T CA -0.488 61.503 62.100 -0.182 0.000 0.977 115 T CB 1.283 70.061 68.868 -0.151 0.000 0.996 115 T HN 0.392 nan 8.240 nan 0.000 0.448 116 L N 2.756 123.873 121.223 -0.176 0.000 2.381 116 L HA 0.791 5.130 4.340 -0.001 0.000 0.274 116 L C -0.518 176.198 176.870 -0.255 0.000 0.988 116 L CA -0.026 54.694 54.840 -0.200 0.000 0.824 116 L CB 2.177 44.106 42.059 -0.217 0.000 1.263 116 L HN 0.676 nan 8.230 nan 0.000 0.410 117 T N 4.326 118.759 114.554 -0.202 0.000 2.848 117 T HA 0.536 4.886 4.350 -0.001 0.000 0.285 117 T C -1.150 173.526 174.700 -0.040 0.000 0.995 117 T CA -0.172 61.827 62.100 -0.168 0.000 0.970 117 T CB 0.398 69.216 68.868 -0.084 0.000 0.976 117 T HN 0.460 nan 8.240 nan 0.000 0.441 118 Y N 1.735 122.018 120.300 -0.028 0.000 2.387 118 Y HA 0.637 5.186 4.550 -0.000 0.000 0.330 118 Y C 1.033 176.910 175.900 -0.038 0.000 1.133 118 Y CA -1.140 56.938 58.100 -0.036 0.000 1.152 118 Y CB 2.240 40.702 38.460 0.004 0.000 1.215 118 Y HN 0.842 nan 8.280 nan 0.000 0.466 119 G N 2.641 111.484 108.800 0.071 0.000 2.734 119 G HA2 0.564 4.523 3.960 -0.001 0.000 0.293 119 G HA3 0.564 4.523 3.960 -0.001 0.000 0.293 119 G C -2.213 172.613 174.900 -0.122 0.000 1.422 119 G CA -0.366 44.740 45.100 0.011 0.000 1.177 119 G HN 0.352 nan 8.290 nan 0.000 0.565 120 F N 1.938 121.904 119.950 0.026 0.000 2.588 120 F HA 0.696 5.223 4.527 -0.001 0.000 0.314 120 F C -0.163 175.642 175.800 0.008 0.000 1.069 120 F CA -0.896 57.109 58.000 0.009 0.000 0.931 120 F CB 2.897 41.897 39.000 -0.001 0.000 1.260 120 F HN 0.594 nan 8.300 nan 0.000 0.465 121 N N 1.017 119.893 118.700 0.293 0.000 2.521 121 N HA 0.433 5.172 4.740 -0.001 0.000 0.269 121 N C -1.121 174.462 175.510 0.122 0.000 1.079 121 N CA -0.604 52.537 53.050 0.151 0.000 0.980 121 N CB 1.545 40.086 38.487 0.089 0.000 1.667 121 N HN 0.735 nan 8.380 nan 0.000 0.498 122 G N 0.538 109.383 108.800 0.074 0.000 2.568 122 G HA2 0.602 4.561 3.960 -0.001 0.000 0.293 122 G HA3 0.602 4.561 3.960 -0.001 0.000 0.293 122 G C -0.807 174.114 174.900 0.035 0.000 1.347 122 G CA -0.492 44.637 45.100 0.048 0.000 1.039 122 G HN 0.841 nan 8.290 nan 0.000 0.523 123 N N -2.748 115.967 118.700 0.024 0.000 3.997 123 N HA 0.342 5.081 4.740 -0.001 0.000 0.209 123 N C -1.725 173.792 175.510 0.013 0.000 1.108 123 N CA -0.372 52.689 53.050 0.018 0.000 1.020 123 N CB 1.584 40.084 38.487 0.021 0.000 1.628 123 N HN 0.436 nan 8.380 nan 0.000 0.588 124 V N 1.451 121.371 119.914 0.009 0.000 2.841 124 V HA 0.736 4.856 4.120 -0.001 0.000 0.310 124 V C -0.395 175.702 176.094 0.006 0.000 1.090 124 V CA -0.427 61.877 62.300 0.007 0.000 0.930 124 V CB 1.975 33.800 31.823 0.004 0.000 1.014 124 V HN 0.779 nan 8.190 nan 0.000 0.425 125 T N 1.499 116.056 114.554 0.005 0.000 2.916 125 T HA 0.873 5.222 4.350 -0.001 0.000 0.292 125 T C -0.127 174.575 174.700 0.003 0.000 1.064 125 T CA -0.581 61.522 62.100 0.004 0.000 1.011 125 T CB 2.050 70.921 68.868 0.005 0.000 1.152 125 T HN 1.219 nan 8.240 nan 0.000 0.510 126 G N 1.935 110.737 108.800 0.003 0.000 2.020 126 G HA2 0.468 4.427 3.960 -0.001 0.000 0.304 126 G HA3 0.468 4.427 3.960 -0.001 0.000 0.304 126 G C -1.145 173.756 174.900 0.002 0.000 1.500 126 G CA -0.948 44.154 45.100 0.002 0.000 1.120 126 G HN 0.758 nan 8.290 nan 0.000 0.555 127 D N 0.908 121.309 120.400 0.002 0.000 2.398 127 D HA 0.290 4.929 4.640 -0.001 0.000 0.247 127 D C 1.165 177.465 176.300 0.001 0.000 1.227 127 D CA -0.245 53.756 54.000 0.002 0.000 0.980 127 D CB 0.942 41.743 40.800 0.002 0.000 1.106 127 D HN 0.289 nan 8.370 nan 0.000 0.493 128 D N -1.880 118.521 120.400 0.001 0.000 2.392 128 D HA -0.146 4.493 4.640 -0.001 0.000 0.228 128 D C 1.259 177.559 176.300 0.001 0.000 1.003 128 D CA 0.911 54.911 54.000 0.001 0.000 0.917 128 D CB -0.988 39.813 40.800 0.001 0.000 0.890 128 D HN 0.474 nan 8.370 nan 0.000 0.532 129 T N -4.731 109.823 114.554 0.001 0.000 3.144 129 T HA 0.414 4.763 4.350 -0.001 0.000 0.249 129 T C 1.673 176.373 174.700 0.001 0.000 1.089 129 T CA 0.203 62.303 62.100 0.001 0.000 0.989 129 T CB -0.129 68.739 68.868 0.001 0.000 0.992 129 T HN 0.332 nan 8.240 nan 0.000 0.540 130 G N 2.186 110.987 108.800 0.001 0.000 2.176 130 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.253 130 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.253 130 G C -0.012 174.889 174.900 0.001 0.000 0.979 130 G CA 0.263 45.363 45.100 0.001 0.000 0.641 130 G HN 1.007 nan 8.290 nan 0.000 0.530 131 K N 0.672 121.073 120.400 0.001 0.000 2.205 131 K HA 0.667 4.986 4.320 -0.001 0.000 0.279 131 K C -0.018 176.583 176.600 0.002 0.000 1.027 131 K CA -0.898 55.389 56.287 0.001 0.000 0.932 131 K CB 1.323 33.824 32.500 0.001 0.000 1.032 131 K HN 0.029 nan 8.250 nan 0.000 0.466 132 I N 2.835 123.405 120.570 0.002 0.000 2.359 132 I HA 0.320 4.489 4.170 -0.001 0.000 0.294 132 I C 0.729 176.848 176.117 0.003 0.000 0.987 132 I CA -0.259 61.042 61.300 0.002 0.000 1.225 132 I CB 0.934 38.935 38.000 0.001 0.000 1.366 132 I HN 0.973 nan 8.210 nan 0.000 0.466 133 G N 3.160 111.962 108.800 0.003 0.000 2.597 133 G HA2 0.819 4.779 3.960 -0.001 0.000 0.317 133 G HA3 0.819 4.779 3.960 -0.001 0.000 0.317 133 G C -0.583 174.320 174.900 0.005 0.000 1.230 133 G CA -0.696 44.406 45.100 0.004 0.000 0.996 133 G HN 0.855 nan 8.290 nan 0.000 0.490 134 G N -1.861 106.943 108.800 0.007 0.000 2.660 134 G HA2 0.676 4.635 3.960 -0.001 0.000 0.290 134 G HA3 0.676 4.635 3.960 -0.001 0.000 0.290 134 G C -2.241 172.667 174.900 0.013 0.000 1.432 134 G CA -0.578 44.527 45.100 0.009 0.000 0.807 134 G HN 1.368 nan 8.290 nan 0.000 0.485 135 L N -0.068 121.165 121.223 0.017 0.000 2.847 135 L HA 0.625 4.964 4.340 -0.001 0.000 0.261 135 L C -1.728 175.163 176.870 0.035 0.000 0.926 135 L CA -0.380 54.474 54.840 0.023 0.000 1.010 135 L CB 1.438 43.509 42.059 0.021 0.000 1.538 135 L HN 0.557 nan 8.230 nan 0.000 0.465 136 I N 4.253 124.851 120.570 0.046 0.000 2.468 136 I HA 0.775 4.944 4.170 -0.001 0.000 0.285 136 I C 0.219 176.394 176.117 0.097 0.000 1.039 136 I CA -0.413 60.933 61.300 0.077 0.000 1.074 136 I CB 2.039 40.082 38.000 0.071 0.000 1.228 136 I HN 0.755 nan 8.210 nan 0.000 0.436 137 G N 3.984 112.856 108.800 0.119 0.000 2.619 137 G HA2 0.872 4.831 3.960 -0.001 0.000 0.296 137 G HA3 0.872 4.831 3.960 -0.001 0.000 0.296 137 G C -1.638 173.284 174.900 0.037 0.000 1.334 137 G CA -0.560 44.583 45.100 0.071 0.000 0.934 137 G HN 0.725 nan 8.290 nan 0.000 0.476 138 A N 0.250 122.979 122.820 -0.152 0.000 2.485 138 A HA 0.953 5.272 4.320 -0.001 0.000 0.292 138 A C -0.616 176.785 177.584 -0.304 0.000 1.147 138 A CA -0.693 51.037 52.037 -0.512 0.000 0.750 138 A CB 2.013 20.455 19.000 -0.931 0.000 1.331 138 A HN 1.558 nan 8.150 nan 0.000 0.419 139 N N -1.881 116.629 118.700 -0.317 0.000 2.745 139 N HA 0.617 5.357 4.740 -0.001 0.000 0.256 139 N C -1.708 173.742 175.510 -0.101 0.000 1.268 139 N CA -0.579 52.378 53.050 -0.155 0.000 0.887 139 N CB 1.728 40.160 38.487 -0.090 0.000 1.575 139 N HN 0.601 nan 8.380 nan 0.000 0.496 140 V N -0.371 119.518 119.914 -0.041 0.000 3.048 140 V HA 0.897 5.016 4.120 -0.001 0.000 0.303 140 V C -1.053 175.047 176.094 0.009 0.000 1.214 140 V CA -0.477 61.839 62.300 0.027 0.000 0.984 140 V CB 1.757 33.614 31.823 0.057 0.000 1.054 140 V HN 1.197 nan 8.190 nan 0.000 0.430 141 S N 2.945 118.649 115.700 0.006 0.000 2.547 141 S HA 0.872 5.341 4.470 -0.001 0.000 0.270 141 S C -1.685 172.888 174.600 -0.045 0.000 1.150 141 S CA -0.662 57.527 58.200 -0.018 0.000 0.850 141 S CB 1.992 65.175 63.200 -0.029 0.000 1.118 141 S HN 0.482 nan 8.310 nan 0.000 0.461 142 I N 1.243 121.782 120.570 -0.051 0.000 2.509 142 I HA 0.806 4.975 4.170 -0.001 0.000 0.293 142 I C 0.502 176.536 176.117 -0.138 0.000 1.020 142 I CA -0.016 61.221 61.300 -0.104 0.000 1.088 142 I CB 1.921 39.888 38.000 -0.055 0.000 1.267 142 I HN 1.085 nan 8.210 nan 0.000 0.430 143 G N 4.036 112.678 108.800 -0.263 0.000 2.612 143 G HA2 0.664 4.623 3.960 -0.001 0.000 0.298 143 G HA3 0.664 4.623 3.960 -0.001 0.000 0.298 143 G C -1.510 173.112 174.900 -0.463 0.000 1.336 143 G CA -0.342 44.616 45.100 -0.236 0.000 0.953 143 G HN 0.497 nan 8.290 nan 0.000 0.482 144 H N 0.113 119.128 119.070 -0.093 0.000 2.759 144 H HA 0.531 5.086 4.556 -0.001 0.000 0.354 144 H C -0.920 174.299 175.328 -0.182 0.000 1.074 144 H CA -0.311 55.608 56.048 -0.214 0.000 1.226 144 H CB 2.564 32.231 29.762 -0.157 0.000 1.648 144 H HN 0.424 nan 8.280 nan 0.000 0.529 145 T N 3.525 118.009 114.554 -0.117 0.000 2.848 145 T HA 0.274 4.624 4.350 -0.001 0.000 0.285 145 T C -0.463 174.296 174.700 0.097 0.000 0.995 145 T CA -0.640 61.452 62.100 -0.013 0.000 0.970 145 T CB 1.563 70.372 68.868 -0.099 0.000 0.976 145 T HN 0.224 nan 8.240 nan 0.000 0.441 146 L N 3.595 124.935 121.223 0.194 0.000 2.307 146 L HA 0.707 5.046 4.340 -0.001 0.000 0.284 146 L C -0.395 176.683 176.870 0.346 0.000 1.023 146 L CA -0.282 54.752 54.840 0.324 0.000 0.810 146 L CB 0.962 43.190 42.059 0.282 0.000 1.231 146 L HN 0.497 nan 8.230 nan 0.000 0.423 147 K N 4.631 125.273 120.400 0.403 0.000 2.397 147 K HA 0.579 4.898 4.320 -0.001 0.000 0.253 147 K C -2.134 174.744 176.600 0.462 0.000 0.932 147 K CA -0.609 55.914 56.287 0.392 0.000 0.795 147 K CB 1.576 34.286 32.500 0.350 0.000 1.159 147 K HN 0.659 nan 8.250 nan 0.000 0.424 148 Y N -0.556 119.796 120.300 0.087 0.000 2.474 148 Y HA 0.359 4.909 4.550 -0.001 0.000 0.326 148 Y C -1.571 174.354 175.900 0.042 0.000 1.160 148 Y CA -1.315 56.822 58.100 0.062 0.000 1.056 148 Y CB 0.209 38.701 38.460 0.054 0.000 1.330 148 Y HN 0.094 nan 8.280 nan 0.000 0.447 149 V N 4.165 124.064 119.914 -0.025 0.000 2.546 149 V HA 0.418 4.537 4.120 -0.001 0.000 0.284 149 V C -0.481 175.560 176.094 -0.089 0.000 1.050 149 V CA -0.413 61.833 62.300 -0.090 0.000 0.981 149 V CB 1.212 33.030 31.823 -0.010 0.000 0.990 149 V HN 0.818 nan 8.190 nan 0.000 0.474 150 Q N 5.370 125.088 119.800 -0.137 0.000 2.290 150 Q HA 0.428 4.767 4.340 -0.001 0.000 0.269 150 Q C -2.604 173.354 176.000 -0.070 0.000 1.016 150 Q CA -1.610 54.139 55.803 -0.090 0.000 0.754 150 Q CB 2.428 31.080 28.738 -0.144 0.000 1.247 150 Q HN 0.595 nan 8.270 nan 0.000 0.451 151 P HA 0.095 nan 4.420 nan 0.000 0.274 151 P C -0.370 176.891 177.300 -0.065 0.000 1.231 151 P CA -0.232 62.864 63.100 -0.007 0.000 0.790 151 P CB 1.252 32.977 31.700 0.041 0.000 0.951 152 D N 0.161 120.540 120.400 -0.036 0.000 2.144 152 D HA -0.017 4.623 4.640 -0.001 0.000 0.199 152 D C 0.225 176.299 176.300 -0.377 0.000 0.984 152 D CA 1.500 55.388 54.000 -0.186 0.000 0.834 152 D CB -0.182 40.646 40.800 0.046 0.000 0.955 152 D HN 0.340 nan 8.370 nan 0.000 0.465 153 F N -0.332 119.570 119.950 -0.080 0.000 2.563 153 F HA 0.382 4.908 4.527 -0.001 0.000 0.316 153 F C 0.222 176.017 175.800 -0.008 0.000 1.076 153 F CA -1.039 56.947 58.000 -0.022 0.000 0.921 153 F CB 1.948 40.989 39.000 0.069 0.000 1.209 153 F HN -0.576 nan 8.300 nan 0.000 0.462 154 K N 1.075 121.587 120.400 0.186 0.000 2.182 154 K HA 0.544 4.863 4.320 -0.001 0.000 0.262 154 K C -1.008 175.669 176.600 0.128 0.000 0.957 154 K CA -0.780 55.579 56.287 0.120 0.000 0.842 154 K CB 1.881 34.424 32.500 0.072 0.000 1.099 154 K HN 0.485 nan 8.250 nan 0.000 0.438 155 T N 3.597 118.217 114.554 0.109 0.000 2.743 155 T HA 0.445 4.795 4.350 -0.001 0.000 0.292 155 T C -0.080 174.678 174.700 0.096 0.000 0.972 155 T CA -0.433 61.736 62.100 0.115 0.000 0.967 155 T CB 0.105 69.067 68.868 0.156 0.000 0.926 155 T HN 0.330 nan 8.240 nan 0.000 0.459 156 I N 3.514 124.130 120.570 0.077 0.000 2.545 156 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 156 I C -0.671 175.409 176.117 -0.061 0.000 1.040 156 I CA -1.242 60.068 61.300 0.017 0.000 1.068 156 I CB 2.147 40.142 38.000 -0.008 0.000 1.251 156 I HN 0.378 nan 8.210 nan 0.000 0.424 157 L N 6.561 127.692 121.223 -0.153 0.000 2.281 157 L HA 0.334 4.673 4.340 -0.001 0.000 0.285 157 L C 0.179 176.795 176.870 -0.424 0.000 1.074 157 L CA 0.286 54.838 54.840 -0.480 0.000 0.817 157 L CB 0.299 42.119 42.059 -0.399 0.000 1.168 157 L HN 0.468 nan 8.230 nan 0.000 0.434 158 E N 3.063 122.960 120.200 -0.505 0.000 2.366 158 E HA 0.119 4.468 4.350 -0.001 0.000 0.266 158 E C -0.121 176.251 176.600 -0.380 0.000 1.051 158 E CA -0.375 55.817 56.400 -0.347 0.000 0.884 158 E CB 0.710 30.235 29.700 -0.292 0.000 1.006 158 E HN 0.663 nan 8.360 nan 0.000 0.417 159 S N 4.272 119.818 115.700 -0.257 0.000 2.811 159 S HA 0.026 4.495 4.470 -0.001 0.000 0.325 159 S C -1.628 172.815 174.600 -0.261 0.000 1.224 159 S CA -0.642 57.421 58.200 -0.228 0.000 1.125 159 S CB -0.374 62.742 63.200 -0.141 0.000 0.867 159 S HN 0.361 nan 8.310 nan 0.000 0.512 160 P HA 0.479 nan 4.420 nan 0.000 0.283 160 P C -0.219 177.001 177.300 -0.133 0.000 1.278 160 P CA -0.530 62.388 63.100 -0.303 0.000 0.834 160 P CB 1.417 32.776 31.700 -0.569 0.000 1.150 161 T N -3.206 111.305 114.554 -0.072 0.000 2.645 161 T HA 0.317 4.666 4.350 -0.001 0.000 0.273 161 T C 0.512 175.232 174.700 0.033 0.000 0.960 161 T CA -0.434 61.658 62.100 -0.013 0.000 1.051 161 T CB 0.428 69.286 68.868 -0.018 0.000 1.366 161 T HN 0.403 nan 8.240 nan 0.000 0.536 162 D N -0.650 119.773 120.400 0.039 0.000 2.328 162 D HA 0.140 4.779 4.640 -0.001 0.000 0.226 162 D C 0.896 177.230 176.300 0.057 0.000 1.066 162 D CA -0.028 54.007 54.000 0.058 0.000 0.861 162 D CB 0.129 40.956 40.800 0.044 0.000 0.912 162 D HN 0.346 nan 8.370 nan 0.000 0.521 163 K N 0.003 120.429 120.400 0.042 0.000 2.511 163 K HA 0.144 4.463 4.320 -0.001 0.000 0.209 163 K C 0.491 177.115 176.600 0.040 0.000 1.301 163 K CA 0.292 56.606 56.287 0.045 0.000 0.967 163 K CB 1.455 33.975 32.500 0.034 0.000 1.109 163 K HN 0.387 nan 8.250 nan 0.000 0.561 164 K N -0.224 120.184 120.400 0.013 0.000 2.502 164 K HA 0.622 4.941 4.320 -0.001 0.000 0.257 164 K C -1.198 175.354 176.600 -0.080 0.000 0.938 164 K CA -0.864 55.417 56.287 -0.010 0.000 0.819 164 K CB 2.710 35.200 32.500 -0.018 0.000 1.333 164 K HN -0.188 nan 8.250 nan 0.000 0.434 165 V N 0.210 120.056 119.914 -0.113 0.000 3.120 165 V HA 0.883 5.003 4.120 -0.001 0.000 0.303 165 V C -1.293 174.596 176.094 -0.341 0.000 1.238 165 V CA 0.195 62.308 62.300 -0.312 0.000 1.008 165 V CB 2.134 33.763 31.823 -0.323 0.000 1.064 165 V HN 1.165 nan 8.190 nan 0.000 0.434 166 G N 3.360 111.780 108.800 -0.633 0.000 2.608 166 G HA2 0.609 4.568 3.960 -0.001 0.000 0.291 166 G HA3 0.609 4.568 3.960 -0.001 0.000 0.291 166 G C -2.150 172.302 174.900 -0.748 0.000 1.425 166 G CA -0.541 44.287 45.100 -0.453 0.000 0.787 166 G HN 0.725 nan 8.290 nan 0.000 0.484 167 W N 0.366 121.467 121.300 -0.331 0.000 2.950 167 W HA 0.570 5.230 4.660 -0.001 0.000 0.340 167 W C -0.527 175.844 176.519 -0.247 0.000 1.139 167 W CA -0.835 56.236 57.345 -0.458 0.000 1.188 167 W CB 2.725 31.492 29.460 -1.155 0.000 1.426 167 W HN 0.701 nan 8.180 nan 0.000 0.531 168 K N 0.279 120.699 120.400 0.034 0.000 2.471 168 K HA 0.649 4.968 4.320 -0.001 0.000 0.252 168 K C -1.495 175.152 176.600 0.077 0.000 0.938 168 K CA -0.826 55.499 56.287 0.064 0.000 0.796 168 K CB 2.129 34.649 32.500 0.033 0.000 1.161 168 K HN 0.136 nan 8.250 nan 0.000 0.425 169 V N 5.224 125.187 119.914 0.082 0.000 2.294 169 V HA 0.292 4.412 4.120 -0.001 0.000 0.272 169 V C 0.017 176.292 176.094 0.301 0.000 1.027 169 V CA -0.685 61.645 62.300 0.050 0.000 0.823 169 V CB 0.207 31.758 31.823 -0.452 0.000 1.030 169 V HN 0.791 nan 8.190 nan 0.000 0.457 170 I N 1.377 122.137 120.570 0.318 0.000 2.437 170 I HA 0.613 4.782 4.170 -0.001 0.000 0.298 170 I C -0.206 176.097 176.117 0.310 0.000 0.984 170 I CA -0.704 60.799 61.300 0.338 0.000 1.214 170 I CB 1.321 39.424 38.000 0.171 0.000 1.365 170 I HN 0.439 nan 8.210 nan 0.000 0.469 171 F N 5.579 125.534 119.950 0.008 0.000 2.578 171 F HA 0.125 4.651 4.527 -0.001 0.000 0.376 171 F C 0.827 176.513 175.800 -0.189 0.000 1.085 171 F CA 0.479 58.163 58.000 -0.527 0.000 1.260 171 F CB 0.554 39.470 39.000 -0.140 0.000 1.095 171 F HN 0.771 nan 8.300 nan 0.000 0.573 172 N N 2.879 121.039 118.700 -0.899 0.000 2.660 172 N HA 0.150 4.889 4.740 -0.001 0.000 0.231 172 N C -1.153 174.034 175.510 -0.539 0.000 1.022 172 N CA 0.813 53.590 53.050 -0.455 0.000 1.178 172 N CB 0.087 38.389 38.487 -0.308 0.000 1.536 172 N HN 0.782 nan 8.380 nan 0.000 0.582 173 N N -0.888 117.358 118.700 -0.757 0.000 2.927 173 N HA 0.367 5.106 4.740 -0.001 0.000 0.248 173 N C -1.605 173.656 175.510 -0.415 0.000 1.443 173 N CA -0.716 52.092 53.050 -0.403 0.000 0.870 173 N CB 1.651 40.068 38.487 -0.116 0.000 1.444 173 N HN 0.236 nan 8.380 nan 0.000 0.519 174 M N 0.548 120.114 119.600 -0.058 0.000 2.414 174 M HA 0.438 4.917 4.480 -0.001 0.000 0.287 174 M C -1.820 174.523 176.300 0.072 0.000 1.181 174 M CA -0.831 54.481 55.300 0.021 0.000 0.933 174 M CB 2.077 34.792 32.600 0.193 0.000 1.732 174 M HN 0.399 nan 8.290 nan 0.000 0.486 175 V N 3.866 123.815 119.914 0.059 0.000 2.555 175 V HA 0.262 4.381 4.120 -0.001 0.000 0.286 175 V C 0.002 176.190 176.094 0.155 0.000 1.044 175 V CA -0.351 61.999 62.300 0.084 0.000 1.026 175 V CB 1.003 32.860 31.823 0.057 0.000 0.981 175 V HN 0.764 nan 8.190 nan 0.000 0.480 176 N N 4.282 123.128 118.700 0.243 0.000 2.564 176 N HA 0.214 4.953 4.740 -0.001 0.000 0.248 176 N C -0.022 175.636 175.510 0.247 0.000 0.986 176 N CA -0.389 52.784 53.050 0.206 0.000 0.921 176 N CB 0.856 39.441 38.487 0.164 0.000 1.136 176 N HN 0.751 nan 8.380 nan 0.000 0.509 177 Q N 2.807 122.729 119.800 0.203 0.000 2.451 177 Q HA -0.297 4.042 4.340 -0.001 0.000 0.305 177 Q C -0.331 175.947 176.000 0.462 0.000 1.345 177 Q CA 0.945 56.911 55.803 0.272 0.000 0.854 177 Q CB -1.778 27.087 28.738 0.210 0.000 1.162 177 Q HN 0.906 nan 8.270 nan 0.000 0.440 178 N N -4.237 114.634 118.700 0.285 0.000 2.972 178 N HA -0.207 4.532 4.740 -0.001 0.000 0.225 178 N C -0.537 175.062 175.510 0.149 0.000 0.883 178 N CA 1.211 54.356 53.050 0.158 0.000 1.010 178 N CB -0.791 37.728 38.487 0.053 0.000 1.052 178 N HN 0.440 nan 8.380 nan 0.000 0.598 179 W N 1.033 122.351 121.300 0.031 0.000 2.390 179 W HA 0.656 5.316 4.660 -0.001 0.000 0.362 179 W C 1.282 177.715 176.519 -0.144 0.000 1.206 179 W CA 1.095 58.449 57.345 0.015 0.000 1.355 179 W CB -0.145 29.420 29.460 0.175 0.000 1.278 179 W HN 0.248 nan 8.180 nan 0.000 0.653 180 G N 0.621 109.294 108.800 -0.212 0.000 2.481 180 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.230 180 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.230 180 G C -2.237 172.470 174.900 -0.321 0.000 1.210 180 G CA -0.601 44.070 45.100 -0.715 0.000 0.936 180 G HN 0.563 nan 8.290 nan 0.000 0.583 181 P HA 0.544 nan 4.420 nan 0.000 0.272 181 P C -1.251 175.842 177.300 -0.345 0.000 1.230 181 P CA 0.101 63.058 63.100 -0.237 0.000 0.788 181 P CB 0.450 32.079 31.700 -0.120 0.000 0.949 182 Y N 0.190 120.500 120.300 0.016 0.000 2.487 182 Y HA 0.410 4.960 4.550 -0.001 0.000 0.337 182 Y C 0.842 176.778 175.900 0.061 0.000 1.076 182 Y CA -0.221 57.887 58.100 0.014 0.000 1.115 182 Y CB 1.429 39.846 38.460 -0.070 0.000 1.235 182 Y HN 0.442 nan 8.280 nan 0.000 0.468 183 D N -1.236 119.327 120.400 0.272 0.000 2.837 183 D HA 0.336 4.975 4.640 -0.001 0.000 0.294 183 D C 0.385 176.829 176.300 0.241 0.000 1.158 183 D CA -0.803 53.389 54.000 0.320 0.000 1.073 183 D CB 0.625 41.576 40.800 0.252 0.000 1.419 183 D HN 0.362 nan 8.370 nan 0.000 0.584 184 R N -0.673 119.999 120.500 0.285 0.000 2.237 184 R HA 0.004 4.343 4.340 -0.001 0.000 0.219 184 R C 0.030 176.468 176.300 0.231 0.000 1.080 184 R CA 1.116 57.370 56.100 0.257 0.000 0.995 184 R CB -0.112 30.361 30.300 0.289 0.000 0.875 184 R HN 0.468 nan 8.270 nan 0.000 0.462 185 D N -0.238 120.292 120.400 0.216 0.000 2.407 185 D HA 0.060 4.699 4.640 -0.001 0.000 0.208 185 D C 0.004 176.471 176.300 0.278 0.000 1.083 185 D CA 0.134 54.259 54.000 0.207 0.000 0.844 185 D CB 0.347 41.237 40.800 0.150 0.000 0.967 185 D HN -0.134 nan 8.370 nan 0.000 0.506 186 S N 1.054 116.928 115.700 0.290 0.000 2.642 186 S HA -0.077 4.393 4.470 -0.001 0.000 0.308 186 S C -0.336 174.529 174.600 0.441 0.000 1.255 186 S CA 0.314 58.717 58.200 0.338 0.000 1.057 186 S CB 0.544 63.977 63.200 0.389 0.000 0.785 186 S HN 0.306 nan 8.310 nan 0.000 0.500 187 W N 4.617 126.011 121.300 0.155 0.000 3.097 187 W HA 0.335 4.995 4.660 -0.001 0.000 0.335 187 W C -1.202 175.397 176.519 0.134 0.000 1.114 187 W CA -0.642 56.780 57.345 0.129 0.000 1.231 187 W CB 1.496 31.014 29.460 0.096 0.000 1.388 187 W HN 0.579 nan 8.180 nan 0.000 0.485 188 N N 5.931 124.299 118.700 -0.554 0.000 2.296 188 N HA 0.323 5.062 4.740 -0.001 0.000 0.294 188 N C -2.212 172.945 175.510 -0.588 0.000 1.033 188 N CA -1.603 51.254 53.050 -0.322 0.000 0.839 188 N CB 3.007 41.429 38.487 -0.109 0.000 1.395 188 N HN -0.013 nan 8.380 nan 0.000 0.479 189 P HA -0.125 nan 4.420 nan 0.000 0.216 189 P C 1.329 178.479 177.300 -0.251 0.000 1.150 189 P CA 0.948 63.976 63.100 -0.119 0.000 0.843 189 P CB 0.547 32.238 31.700 -0.014 0.000 0.787 190 V N -2.226 117.457 119.914 -0.384 0.000 2.302 190 V HA -0.174 3.946 4.120 -0.001 0.000 0.243 190 V C 1.813 177.461 176.094 -0.742 0.000 1.036 190 V CA 1.786 63.707 62.300 -0.632 0.000 1.020 190 V CB -1.298 29.942 31.823 -0.972 0.000 0.657 190 V HN 0.037 nan 8.190 nan 0.000 0.453 191 Y N 0.256 120.393 120.300 -0.270 0.000 2.449 191 Y HA 0.551 5.100 4.550 -0.001 0.000 0.254 191 Y C 1.664 177.289 175.900 -0.458 0.000 1.140 191 Y CA 0.181 58.107 58.100 -0.289 0.000 1.272 191 Y CB -0.219 38.117 38.460 -0.206 0.000 1.114 191 Y HN 0.329 nan 8.280 nan 0.000 0.525 192 G N 1.133 109.472 108.800 -0.769 0.000 2.536 192 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.280 192 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.280 192 G C -0.233 174.178 174.900 -0.815 0.000 1.152 192 G CA 0.016 44.135 45.100 -1.636 0.000 0.970 192 G HN 0.337 nan 8.290 nan 0.000 0.549 193 N N 1.823 120.362 118.700 -0.268 0.000 2.426 193 N HA 0.370 5.109 4.740 -0.001 0.000 0.257 193 N C 0.823 176.323 175.510 -0.016 0.000 1.002 193 N CA 0.022 53.105 53.050 0.054 0.000 0.942 193 N CB 1.063 39.760 38.487 0.349 0.000 1.112 193 N HN 0.625 nan 8.380 nan 0.000 0.499 194 Q N 3.664 123.264 119.800 -0.334 0.000 2.222 194 Q HA 0.141 4.480 4.340 -0.001 0.000 0.206 194 Q C 1.644 177.157 176.000 -0.811 0.000 0.877 194 Q CA -0.293 55.178 55.803 -0.553 0.000 0.958 194 Q CB 0.743 29.010 28.738 -0.784 0.000 1.075 194 Q HN 0.622 nan 8.270 nan 0.000 0.483 195 L N -0.139 120.654 121.223 -0.718 0.000 1.991 195 L HA -0.219 4.120 4.340 -0.001 0.000 0.221 195 L C 0.648 176.887 176.870 -1.052 0.000 1.079 195 L CA 1.809 56.077 54.840 -0.955 0.000 0.778 195 L CB 0.029 41.347 42.059 -1.235 0.000 0.893 195 L HN 0.329 nan 8.230 nan 0.000 0.437 196 F N -1.442 118.025 119.950 -0.804 0.000 2.791 196 F HA 0.285 4.811 4.527 -0.001 0.000 0.308 196 F C 0.656 176.403 175.800 -0.089 0.000 1.138 196 F CA -0.340 57.381 58.000 -0.464 0.000 1.294 196 F CB -0.139 38.513 39.000 -0.580 0.000 0.975 196 F HN -0.011 nan 8.300 nan 0.000 0.512 197 M N 1.544 121.137 119.600 -0.013 0.000 2.143 197 M HA 0.127 4.606 4.480 -0.001 0.000 0.348 197 M C 1.415 177.604 176.300 -0.185 0.000 1.375 197 M CA 0.069 55.329 55.300 -0.067 0.000 1.124 197 M CB 0.916 33.430 32.600 -0.144 0.000 1.669 197 M HN 0.274 nan 8.290 nan 0.000 0.469 198 K N 2.926 123.215 120.400 -0.184 0.000 1.984 198 K HA -0.045 4.275 4.320 -0.001 0.000 0.209 198 K C 0.372 176.840 176.600 -0.221 0.000 1.046 198 K CA 1.716 57.900 56.287 -0.171 0.000 0.934 198 K CB 0.152 32.564 32.500 -0.148 0.000 0.717 198 K HN 0.818 nan 8.250 nan 0.000 0.438 199 T N -2.748 111.659 114.554 -0.245 0.000 2.916 199 T HA 0.388 4.737 4.350 -0.001 0.000 0.292 199 T C 0.501 175.146 174.700 -0.092 0.000 1.055 199 T CA -0.972 61.034 62.100 -0.157 0.000 1.009 199 T CB 2.007 70.854 68.868 -0.034 0.000 1.118 199 T HN 0.115 nan 8.240 nan 0.000 0.497 200 R N 0.733 121.182 120.500 -0.085 0.000 2.161 200 R HA 0.150 4.489 4.340 -0.001 0.000 0.213 200 R C 0.087 176.589 176.300 0.337 0.000 1.055 200 R CA 1.134 57.178 56.100 -0.093 0.000 0.996 200 R CB -0.077 29.924 30.300 -0.499 0.000 0.901 200 R HN 0.882 nan 8.270 nan 0.000 0.456 201 N N -1.407 117.538 118.700 0.409 0.000 2.581 201 N HA 0.072 4.811 4.740 -0.001 0.000 0.274 201 N C -0.492 175.226 175.510 0.348 0.000 1.629 201 N CA -0.299 53.055 53.050 0.507 0.000 0.884 201 N CB 0.432 39.145 38.487 0.376 0.000 1.423 201 N HN -0.004 nan 8.380 nan 0.000 0.507 202 G N -0.626 108.439 108.800 0.441 0.000 2.483 202 G HA2 0.245 4.205 3.960 -0.001 0.000 0.248 202 G HA3 0.245 4.205 3.960 -0.001 0.000 0.248 202 G C 0.454 175.433 174.900 0.132 0.000 1.248 202 G CA -0.458 44.782 45.100 0.232 0.000 0.838 202 G HN 0.250 nan 8.290 nan 0.000 0.566 203 S N 0.631 116.320 115.700 -0.019 0.000 2.701 203 S HA 0.066 4.535 4.470 -0.001 0.000 0.220 203 S C 1.073 175.618 174.600 -0.092 0.000 0.954 203 S CA -0.016 58.094 58.200 -0.150 0.000 0.936 203 S CB -0.685 62.445 63.200 -0.118 0.000 0.777 203 S HN 0.507 nan 8.310 nan 0.000 0.518 204 M N 0.438 120.053 119.600 0.025 0.000 2.527 204 M HA 0.542 5.022 4.480 -0.001 0.000 0.283 204 M C 0.079 176.441 176.300 0.103 0.000 1.188 204 M CA -0.915 54.398 55.300 0.022 0.000 0.941 204 M CB -0.098 32.495 32.600 -0.011 0.000 1.498 204 M HN -0.255 nan 8.290 nan 0.000 0.510 205 K N 0.042 120.464 120.400 0.037 0.000 2.276 205 K HA 0.369 4.689 4.320 -0.001 0.000 0.259 205 K C 1.113 177.700 176.600 -0.022 0.000 1.001 205 K CA 0.227 56.551 56.287 0.063 0.000 0.927 205 K CB 0.265 32.776 32.500 0.017 0.000 0.969 205 K HN 0.780 nan 8.250 nan 0.000 0.490 206 A N 1.948 124.788 122.820 0.032 0.000 1.877 206 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 206 A C 2.114 179.466 177.584 -0.387 0.000 1.186 206 A CA 2.010 53.855 52.037 -0.321 0.000 0.620 206 A CB -0.840 18.173 19.000 0.022 0.000 0.822 206 A HN 0.814 nan 8.150 nan 0.000 0.443 207 A N -1.042 121.727 122.820 -0.086 0.000 2.272 207 A HA -0.052 4.267 4.320 -0.001 0.000 0.213 207 A C 1.003 178.610 177.584 0.039 0.000 1.183 207 A CA 1.783 53.860 52.037 0.067 0.000 0.719 207 A CB -0.447 18.596 19.000 0.070 0.000 0.771 207 A HN 0.462 nan 8.150 nan 0.000 0.484 208 D N -2.258 118.067 120.400 -0.124 0.000 2.513 208 D HA 0.098 4.738 4.640 -0.001 0.000 0.222 208 D C 0.708 176.871 176.300 -0.228 0.000 1.210 208 D CA -0.051 53.888 54.000 -0.102 0.000 0.825 208 D CB 0.152 40.911 40.800 -0.069 0.000 1.037 208 D HN 0.315 nan 8.370 nan 0.000 0.506 209 N N -0.297 118.099 118.700 -0.507 0.000 2.238 209 N HA 0.112 4.852 4.740 -0.001 0.000 0.222 209 N C -0.925 174.256 175.510 -0.549 0.000 1.133 209 N CA -0.124 52.538 53.050 -0.648 0.000 0.854 209 N CB 0.081 37.834 38.487 -1.223 0.000 1.041 209 N HN -0.130 nan 8.380 nan 0.000 0.510 210 F N 0.515 120.384 119.950 -0.134 0.000 2.379 210 F HA 0.338 4.865 4.527 -0.001 0.000 0.332 210 F C 0.570 176.386 175.800 0.027 0.000 1.096 210 F CA -1.093 56.902 58.000 -0.010 0.000 1.105 210 F CB 0.535 39.545 39.000 0.017 0.000 1.189 210 F HN -0.113 nan 8.300 nan 0.000 0.515 211 L N 3.189 124.584 121.223 0.286 0.000 2.525 211 L HA -0.002 4.337 4.340 -0.001 0.000 0.278 211 L C 0.328 177.287 176.870 0.148 0.000 1.218 211 L CA 0.127 55.070 54.840 0.172 0.000 0.878 211 L CB -0.199 41.978 42.059 0.196 0.000 1.127 211 L HN 0.504 nan 8.230 nan 0.000 0.492 212 D N 7.130 127.566 120.400 0.061 0.000 2.487 212 D HA -0.002 4.637 4.640 -0.001 0.000 0.243 212 D C -1.606 174.644 176.300 -0.084 0.000 1.154 212 D CA -1.366 52.644 54.000 0.017 0.000 0.876 212 D CB 1.234 42.039 40.800 0.008 0.000 1.161 212 D HN 0.435 nan 8.370 nan 0.000 0.478 213 P HA -0.175 nan 4.420 nan 0.000 0.218 213 P C 0.707 177.883 177.300 -0.208 0.000 1.148 213 P CA 0.892 63.745 63.100 -0.411 0.000 0.822 213 P CB 0.332 31.816 31.700 -0.361 0.000 0.784 214 N N 0.317 118.957 118.700 -0.100 0.000 2.381 214 N HA -0.090 4.649 4.740 -0.001 0.000 0.182 214 N C 1.367 176.862 175.510 -0.026 0.000 1.025 214 N CA 0.945 53.966 53.050 -0.049 0.000 0.888 214 N CB -0.308 38.164 38.487 -0.024 0.000 0.965 214 N HN 0.376 nan 8.380 nan 0.000 0.438 215 K N 0.003 120.388 120.400 -0.025 0.000 2.417 215 K HA 0.283 4.602 4.320 -0.001 0.000 0.196 215 K C 0.193 176.811 176.600 0.031 0.000 1.023 215 K CA -0.167 56.128 56.287 0.012 0.000 1.122 215 K CB 0.722 33.237 32.500 0.025 0.000 0.850 215 K HN 0.050 nan 8.250 nan 0.000 0.521 216 A N 0.566 123.386 122.820 -0.000 0.000 2.435 216 A HA 0.382 4.701 4.320 -0.001 0.000 0.296 216 A C -0.417 177.214 177.584 0.080 0.000 1.147 216 A CA -0.597 51.474 52.037 0.057 0.000 0.775 216 A CB 1.298 20.310 19.000 0.019 0.000 1.340 216 A HN 0.036 nan 8.150 nan 0.000 0.427 217 S N 0.155 115.971 115.700 0.193 0.000 2.593 217 S HA 0.066 4.535 4.470 -0.001 0.000 0.300 217 S C 1.572 176.287 174.600 0.192 0.000 1.267 217 S CA 0.375 58.728 58.200 0.254 0.000 1.065 217 S CB 0.043 63.536 63.200 0.488 0.000 0.807 217 S HN 1.660 nan 8.310 nan 0.000 0.499 218 S N 5.145 120.924 115.700 0.132 0.000 2.442 218 S HA -0.105 4.364 4.470 -0.001 0.000 0.236 218 S C 1.605 176.265 174.600 0.100 0.000 1.007 218 S CA 0.777 59.023 58.200 0.076 0.000 0.965 218 S CB -0.393 62.831 63.200 0.040 0.000 0.773 218 S HN 0.639 nan 8.310 nan 0.000 0.504 219 L N 1.348 122.659 121.223 0.145 0.000 2.141 219 L HA 0.119 4.458 4.340 -0.001 0.000 0.209 219 L C 2.401 179.486 176.870 0.358 0.000 1.094 219 L CA 1.203 56.106 54.840 0.104 0.000 0.763 219 L CB -0.895 41.035 42.059 -0.215 0.000 0.908 219 L HN 0.329 nan 8.230 nan 0.000 0.437 220 L N -1.318 120.171 121.223 0.444 0.000 2.127 220 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 220 L C 2.323 179.388 176.870 0.326 0.000 1.089 220 L CA 1.544 56.669 54.840 0.475 0.000 0.757 220 L CB -0.609 41.659 42.059 0.348 0.000 0.899 220 L HN 0.491 nan 8.230 nan 0.000 0.434 221 S N -2.935 112.866 115.700 0.169 0.000 2.998 221 S HA 0.039 4.508 4.470 -0.001 0.000 0.208 221 S C 1.888 176.562 174.600 0.123 0.000 0.876 221 S CA 0.315 58.591 58.200 0.127 0.000 0.836 221 S CB -0.014 63.181 63.200 -0.008 0.000 0.817 221 S HN 0.105 nan 8.310 nan 0.000 0.631 222 S N 1.399 117.141 115.700 0.070 0.000 2.419 222 S HA 0.407 4.876 4.470 -0.001 0.000 0.235 222 S C 1.154 175.786 174.600 0.054 0.000 1.019 222 S CA 0.920 59.149 58.200 0.047 0.000 0.982 222 S CB -0.991 62.216 63.200 0.011 0.000 0.789 222 S HN 1.367 nan 8.310 nan 0.000 0.490 223 G N 0.415 109.257 108.800 0.072 0.000 2.479 223 G HA2 0.025 3.984 3.960 -0.001 0.000 0.686 223 G HA3 0.025 3.984 3.960 -0.001 0.000 0.686 223 G C -1.091 173.702 174.900 -0.179 0.000 1.295 223 G CA -0.703 44.404 45.100 0.013 0.000 0.922 223 G HN 0.280 nan 8.290 nan 0.000 0.582 224 F N 0.879 120.455 119.950 -0.623 0.000 2.469 224 F HA 0.771 5.297 4.527 -0.001 0.000 0.332 224 F C 0.210 175.751 175.800 -0.433 0.000 1.103 224 F CA -0.722 56.847 58.000 -0.718 0.000 0.979 224 F CB 2.352 40.509 39.000 -1.404 0.000 1.137 224 F HN 0.489 nan 8.300 nan 0.000 0.463 225 S N 7.432 122.285 115.700 -1.413 0.000 2.474 225 S HA 0.407 4.876 4.470 -0.001 0.000 0.320 225 S C -2.592 171.099 174.600 -1.516 0.000 1.067 225 S CA -1.157 56.401 58.200 -1.070 0.000 1.127 225 S CB 0.761 63.611 63.200 -0.583 0.000 0.971 225 S HN 0.399 nan 8.310 nan 0.000 0.472 226 P HA 0.221 nan 4.420 nan 0.000 0.269 226 P C -0.479 176.209 177.300 -1.022 0.000 1.215 226 P CA -0.045 62.358 63.100 -1.161 0.000 0.780 226 P CB 0.417 31.672 31.700 -0.742 0.000 0.898 227 D N 1.989 121.596 120.400 -1.322 0.000 2.978 227 D HA 0.237 4.876 4.640 -0.001 0.000 0.268 227 D C -1.394 174.502 176.300 -0.673 0.000 1.252 227 D CA -0.235 53.328 54.000 -0.729 0.000 0.771 227 D CB -0.443 40.099 40.800 -0.429 0.000 1.361 227 D HN 0.116 nan 8.370 nan 0.000 0.558 228 F N 0.595 120.299 119.950 -0.410 0.000 2.470 228 F HA 0.814 5.341 4.527 -0.001 0.000 0.329 228 F C 0.735 176.332 175.800 -0.337 0.000 1.072 228 F CA -1.335 56.242 58.000 -0.704 0.000 0.989 228 F CB 1.912 39.927 39.000 -1.643 0.000 1.193 228 F HN 0.065 nan 8.300 nan 0.000 0.481 229 A N 1.087 123.938 122.820 0.052 0.000 2.371 229 A HA 0.783 5.103 4.320 -0.001 0.000 0.311 229 A C -0.941 176.889 177.584 0.409 0.000 1.068 229 A CA -0.572 51.592 52.037 0.212 0.000 0.744 229 A CB 1.307 20.439 19.000 0.220 0.000 1.239 229 A HN 0.677 nan 8.150 nan 0.000 0.435 230 T N 1.606 116.367 114.554 0.345 0.000 2.848 230 T HA 0.534 4.884 4.350 -0.001 0.000 0.285 230 T C -0.663 174.164 174.700 0.213 0.000 0.995 230 T CA -0.353 61.974 62.100 0.378 0.000 0.970 230 T CB 1.410 70.506 68.868 0.379 0.000 0.976 230 T HN 0.476 nan 8.240 nan 0.000 0.441 231 V N 4.725 124.747 119.914 0.180 0.000 2.398 231 V HA 0.548 4.667 4.120 -0.001 0.000 0.286 231 V C -0.243 175.931 176.094 0.134 0.000 1.026 231 V CA -0.717 61.653 62.300 0.117 0.000 0.868 231 V CB 1.251 33.114 31.823 0.068 0.000 0.982 231 V HN 0.776 nan 8.190 nan 0.000 0.443 232 I N 4.255 124.923 120.570 0.163 0.000 2.465 232 I HA 0.499 4.669 4.170 -0.001 0.000 0.291 232 I C 0.253 176.530 176.117 0.266 0.000 1.014 232 I CA -0.346 61.087 61.300 0.222 0.000 1.093 232 I CB 2.499 40.668 38.000 0.281 0.000 1.267 232 I HN 0.703 nan 8.210 nan 0.000 0.431 233 T N 2.995 117.633 114.554 0.140 0.000 2.925 233 T HA 0.792 5.141 4.350 -0.001 0.000 0.285 233 T C -0.563 174.023 174.700 -0.190 0.000 1.021 233 T CA -0.766 61.344 62.100 0.018 0.000 1.042 233 T CB 2.224 71.093 68.868 0.000 0.000 1.037 233 T HN 0.450 nan 8.240 nan 0.000 0.481 234 M N 2.590 121.927 119.600 -0.438 0.000 2.322 234 M HA 0.409 4.888 4.480 -0.001 0.000 0.286 234 M C -1.667 174.364 176.300 -0.449 0.000 1.111 234 M CA -0.665 54.227 55.300 -0.679 0.000 0.941 234 M CB 1.976 33.523 32.600 -1.755 0.000 1.671 234 M HN 0.815 nan 8.290 nan 0.000 0.470 235 D N 2.916 123.129 120.400 -0.313 0.000 2.417 235 D HA 0.168 4.807 4.640 -0.001 0.000 0.250 235 D C 0.552 176.729 176.300 -0.205 0.000 1.166 235 D CA 0.470 54.345 54.000 -0.208 0.000 0.881 235 D CB 1.016 41.728 40.800 -0.146 0.000 1.164 235 D HN 0.711 nan 8.370 nan 0.000 0.467 236 R N 2.706 123.118 120.500 -0.146 0.000 2.189 236 R HA -0.040 4.300 4.340 -0.001 0.000 0.223 236 R C 1.219 177.474 176.300 -0.074 0.000 1.092 236 R CA 0.832 56.871 56.100 -0.102 0.000 0.989 236 R CB 0.123 30.388 30.300 -0.059 0.000 0.876 236 R HN 0.493 nan 8.270 nan 0.000 0.457 237 K N 0.412 120.768 120.400 -0.073 0.000 2.393 237 K HA 0.170 4.489 4.320 -0.001 0.000 0.193 237 K C 0.431 177.000 176.600 -0.051 0.000 1.026 237 K CA -0.016 56.240 56.287 -0.052 0.000 1.064 237 K CB 0.633 33.107 32.500 -0.044 0.000 0.833 237 K HN 0.027 nan 8.250 nan 0.000 0.521 238 A N 1.657 124.432 122.820 -0.074 0.000 2.566 238 A HA -0.047 4.273 4.320 -0.001 0.000 0.245 238 A C 1.489 179.052 177.584 -0.035 0.000 1.056 238 A CA 0.350 52.349 52.037 -0.064 0.000 0.757 238 A CB 0.405 19.346 19.000 -0.099 0.000 0.979 238 A HN 0.221 nan 8.150 nan 0.000 0.508 239 S N 1.770 117.458 115.700 -0.020 0.000 2.359 239 S HA -0.151 4.318 4.470 -0.001 0.000 0.224 239 S C 1.170 175.774 174.600 0.008 0.000 1.035 239 S CA 1.770 59.967 58.200 -0.005 0.000 1.018 239 S CB -0.240 62.958 63.200 -0.002 0.000 0.876 239 S HN 0.745 nan 8.310 nan 0.000 0.448 240 K N 1.364 121.772 120.400 0.014 0.000 2.253 240 K HA 0.174 4.493 4.320 -0.001 0.000 0.277 240 K C -0.275 176.362 176.600 0.062 0.000 1.053 240 K CA -0.319 55.991 56.287 0.039 0.000 0.892 240 K CB 0.528 33.053 32.500 0.043 0.000 1.102 240 K HN 0.196 nan 8.250 nan 0.000 0.469 241 Q N 2.888 122.745 119.800 0.094 0.000 2.237 241 Q HA 0.107 4.446 4.340 -0.001 0.000 0.252 241 Q C -0.870 175.320 176.000 0.317 0.000 0.877 241 Q CA -0.022 55.889 55.803 0.179 0.000 1.011 241 Q CB 1.020 29.841 28.738 0.140 0.000 1.118 241 Q HN 0.548 nan 8.270 nan 0.000 0.458 242 Q N -0.171 119.779 119.800 0.251 0.000 2.375 242 Q HA 0.543 4.882 4.340 -0.001 0.000 0.271 242 Q C -0.921 175.217 176.000 0.229 0.000 1.074 242 Q CA -0.088 55.838 55.803 0.206 0.000 0.808 242 Q CB 2.384 31.183 28.738 0.102 0.000 1.327 242 Q HN -0.120 nan 8.270 nan 0.000 0.441 243 T N 1.653 116.326 114.554 0.197 0.000 2.916 243 T HA 0.560 4.909 4.350 -0.001 0.000 0.298 243 T C -0.769 173.993 174.700 0.104 0.000 1.031 243 T CA -0.910 61.309 62.100 0.199 0.000 0.993 243 T CB 0.949 70.035 68.868 0.364 0.000 1.045 243 T HN 0.366 nan 8.240 nan 0.000 0.454 244 N N 1.888 120.648 118.700 0.099 0.000 2.456 244 N HA 0.695 5.434 4.740 -0.001 0.000 0.296 244 N C -1.001 174.566 175.510 0.095 0.000 1.102 244 N CA -0.527 52.571 53.050 0.080 0.000 0.924 244 N CB 1.999 40.525 38.487 0.065 0.000 1.186 244 N HN 0.620 nan 8.380 nan 0.000 0.492 245 I N 0.364 120.999 120.570 0.109 0.000 2.680 245 I HA 0.204 4.373 4.170 -0.001 0.000 0.291 245 I C -1.523 174.698 176.117 0.174 0.000 1.244 245 I CA -0.641 60.733 61.300 0.125 0.000 1.042 245 I CB 1.926 39.988 38.000 0.103 0.000 1.277 245 I HN 0.255 nan 8.210 nan 0.000 0.423 246 D N 6.652 127.142 120.400 0.150 0.000 2.168 246 D HA 0.482 5.121 4.640 -0.001 0.000 0.246 246 D C -0.860 175.563 176.300 0.205 0.000 1.050 246 D CA -0.085 54.013 54.000 0.164 0.000 0.857 246 D CB 2.764 43.628 40.800 0.107 0.000 1.169 246 D HN 0.113 nan 8.370 nan 0.000 0.453 247 V N 3.099 123.173 119.914 0.266 0.000 2.531 247 V HA 0.391 4.511 4.120 -0.001 0.000 0.301 247 V C -0.329 175.938 176.094 0.288 0.000 1.034 247 V CA -0.740 61.738 62.300 0.297 0.000 0.865 247 V CB 1.585 33.624 31.823 0.360 0.000 0.995 247 V HN 0.319 nan 8.190 nan 0.000 0.424 248 I N 4.942 125.695 120.570 0.306 0.000 2.406 248 I HA 0.467 4.636 4.170 -0.001 0.000 0.290 248 I C -0.627 175.761 176.117 0.451 0.000 0.999 248 I CA -0.461 61.017 61.300 0.297 0.000 1.124 248 I CB 1.448 39.562 38.000 0.189 0.000 1.289 248 I HN 0.452 nan 8.210 nan 0.000 0.441 249 Y N 4.107 124.491 120.300 0.139 0.000 2.360 249 Y HA 0.615 5.164 4.550 -0.001 0.000 0.337 249 Y C 0.257 176.243 175.900 0.145 0.000 1.039 249 Y CA -0.585 57.614 58.100 0.165 0.000 1.109 249 Y CB 1.847 40.394 38.460 0.146 0.000 1.201 249 Y HN 0.535 nan 8.280 nan 0.000 0.458 250 E N 2.942 123.304 120.200 0.270 0.000 2.393 250 E HA 0.474 4.824 4.350 -0.001 0.000 0.273 250 E C -1.594 175.116 176.600 0.183 0.000 0.918 250 E CA -1.122 55.392 56.400 0.191 0.000 0.773 250 E CB 2.200 31.980 29.700 0.134 0.000 1.275 250 E HN 0.626 nan 8.360 nan 0.000 0.451 251 R N 2.680 123.246 120.500 0.109 0.000 2.538 251 R HA 0.458 4.797 4.340 -0.001 0.000 0.292 251 R C -1.949 174.325 176.300 -0.044 0.000 1.008 251 R CA -0.550 55.560 56.100 0.018 0.000 0.896 251 R CB 1.663 31.998 30.300 0.059 0.000 1.187 251 R HN 0.278 nan 8.270 nan 0.000 0.440 252 V N 5.093 124.932 119.914 -0.126 0.000 2.398 252 V HA 0.538 4.657 4.120 -0.001 0.000 0.286 252 V C -0.041 175.930 176.094 -0.205 0.000 1.026 252 V CA -0.683 61.545 62.300 -0.119 0.000 0.868 252 V CB 1.647 33.403 31.823 -0.113 0.000 0.982 252 V HN 0.732 nan 8.190 nan 0.000 0.443 253 R N 2.469 122.884 120.500 -0.142 0.000 2.637 253 R HA 0.593 4.932 4.340 -0.001 0.000 0.291 253 R C -1.352 174.773 176.300 -0.291 0.000 0.963 253 R CA -0.858 55.117 56.100 -0.209 0.000 0.901 253 R CB 1.880 32.192 30.300 0.021 0.000 1.160 253 R HN 0.628 nan 8.270 nan 0.000 0.457 254 D N -0.006 119.994 120.400 -0.667 0.000 2.385 254 D HA 0.171 4.810 4.640 -0.001 0.000 0.254 254 D C -0.905 175.274 176.300 -0.200 0.000 1.053 254 D CA -0.123 53.538 54.000 -0.565 0.000 0.992 254 D CB 1.014 41.301 40.800 -0.856 0.000 1.145 254 D HN 0.268 nan 8.370 nan 0.000 0.523 255 D N 0.520 120.935 120.400 0.024 0.000 2.453 255 D HA 0.126 4.765 4.640 -0.001 0.000 0.238 255 D C -1.472 175.099 176.300 0.451 0.000 1.088 255 D CA -0.464 53.688 54.000 0.253 0.000 0.854 255 D CB 0.281 41.088 40.800 0.011 0.000 1.076 255 D HN 0.303 nan 8.370 nan 0.000 0.533 256 Y N 3.106 123.684 120.300 0.465 0.000 2.335 256 Y HA 0.321 4.870 4.550 -0.001 0.000 0.339 256 Y C -0.377 175.757 175.900 0.390 0.000 0.987 256 Y CA -0.418 57.944 58.100 0.437 0.000 1.140 256 Y CB 0.845 39.583 38.460 0.463 0.000 1.173 256 Y HN 0.217 nan 8.280 nan 0.000 0.486 257 Q N 6.331 126.069 119.800 -0.103 0.000 2.342 257 Q HA 0.559 4.898 4.340 -0.001 0.000 0.267 257 Q C -1.464 174.475 176.000 -0.101 0.000 1.038 257 Q CA -0.984 54.833 55.803 0.024 0.000 0.832 257 Q CB 2.986 31.788 28.738 0.107 0.000 1.323 257 Q HN 0.698 nan 8.270 nan 0.000 0.448 258 L N 2.972 124.238 121.223 0.071 0.000 2.346 258 L HA 0.593 4.933 4.340 -0.001 0.000 0.274 258 L C -0.789 176.272 176.870 0.320 0.000 1.007 258 L CA -0.878 53.994 54.840 0.052 0.000 0.818 258 L CB 1.594 43.462 42.059 -0.319 0.000 1.284 258 L HN 0.721 nan 8.230 nan 0.000 0.424 259 H N 1.086 120.339 119.070 0.304 0.000 3.029 259 H HA 0.106 4.662 4.556 -0.001 0.000 0.358 259 H C -1.916 173.622 175.328 0.349 0.000 1.129 259 H CA -0.888 55.367 56.048 0.344 0.000 1.230 259 H CB 1.030 30.893 29.762 0.168 0.000 1.827 259 H HN 0.777 nan 8.280 nan 0.000 0.530 260 W N 5.954 127.184 121.300 -0.116 0.000 2.356 260 W HA 0.126 4.785 4.660 -0.001 0.000 0.311 260 W C 0.128 176.452 176.519 -0.325 0.000 1.328 260 W CA 0.442 57.438 57.345 -0.582 0.000 1.251 260 W CB 1.216 30.190 29.460 -0.810 0.000 1.280 260 W HN 0.867 nan 8.180 nan 0.000 0.524 261 T N 0.883 114.871 114.554 -0.942 0.000 3.129 261 T HA 0.084 4.433 4.350 -0.001 0.000 0.251 261 T C 0.947 175.211 174.700 -0.727 0.000 1.117 261 T CA 0.656 62.366 62.100 -0.649 0.000 1.034 261 T CB 0.143 68.688 68.868 -0.538 0.000 0.968 261 T HN 0.591 nan 8.240 nan 0.000 0.526 262 S N -0.428 114.484 115.700 -1.313 0.000 1.699 262 S HA -0.188 4.281 4.470 -0.001 0.000 0.247 262 S C 1.296 175.477 174.600 -0.699 0.000 0.992 262 S CA 1.366 59.154 58.200 -0.687 0.000 1.257 262 S CB -1.880 61.162 63.200 -0.264 0.000 1.518 262 S HN 0.899 nan 8.310 nan 0.000 0.537 263 T N -0.605 113.307 114.554 -1.069 0.000 2.966 263 T HA 0.378 4.727 4.350 -0.001 0.000 0.254 263 T C -0.047 174.104 174.700 -0.915 0.000 0.961 263 T CA 0.659 62.356 62.100 -0.673 0.000 0.915 263 T CB 0.258 68.911 68.868 -0.359 0.000 1.186 263 T HN 0.742 nan 8.240 nan 0.000 0.505 264 N N -0.725 117.098 118.700 -1.463 0.000 3.127 264 N HA 0.139 4.878 4.740 -0.001 0.000 0.239 264 N C -1.900 173.194 175.510 -0.694 0.000 1.407 264 N CA -0.786 51.763 53.050 -0.835 0.000 0.891 264 N CB 0.200 38.617 38.487 -0.116 0.000 1.447 264 N HN 0.273 nan 8.380 nan 0.000 0.507 265 W N 0.664 121.967 121.300 0.004 0.000 2.218 265 W HA 0.436 5.096 4.660 -0.001 0.000 0.326 265 W C 0.880 177.326 176.519 -0.121 0.000 1.276 265 W CA -0.165 57.174 57.345 -0.011 0.000 1.210 265 W CB 0.802 30.292 29.460 0.049 0.000 1.143 265 W HN 0.388 nan 8.180 nan 0.000 0.563 266 K N 1.929 122.305 120.400 -0.040 0.000 2.397 266 K HA 0.639 4.958 4.320 -0.001 0.000 0.253 266 K C -0.202 176.401 176.600 0.006 0.000 0.932 266 K CA -0.688 55.528 56.287 -0.118 0.000 0.795 266 K CB 1.314 33.630 32.500 -0.308 0.000 1.159 266 K HN 0.634 nan 8.250 nan 0.000 0.424 267 G N 1.510 110.309 108.800 -0.003 0.000 2.400 267 G HA2 0.550 4.510 3.960 -0.001 0.000 0.333 267 G HA3 0.550 4.510 3.960 -0.001 0.000 0.333 267 G C -1.045 173.918 174.900 0.104 0.000 1.143 267 G CA -0.294 44.783 45.100 -0.039 0.000 0.914 267 G HN 0.484 nan 8.290 nan 0.000 0.480 268 T N 0.315 114.888 114.554 0.032 0.000 2.912 268 T HA 0.475 4.824 4.350 -0.001 0.000 0.299 268 T C -0.880 173.934 174.700 0.189 0.000 1.052 268 T CA -0.652 61.593 62.100 0.241 0.000 0.996 268 T CB 1.900 70.898 68.868 0.218 0.000 1.070 268 T HN 0.591 nan 8.240 nan 0.000 0.465 269 N N 0.708 119.595 118.700 0.312 0.000 2.352 269 N HA 0.500 5.239 4.740 -0.001 0.000 0.291 269 N C -1.373 174.270 175.510 0.221 0.000 1.040 269 N CA -0.381 52.896 53.050 0.379 0.000 0.864 269 N CB 1.501 40.301 38.487 0.521 0.000 1.440 269 N HN 0.421 nan 8.380 nan 0.000 0.483 270 T N 2.942 117.588 114.554 0.154 0.000 2.758 270 T HA 0.336 4.685 4.350 -0.001 0.000 0.285 270 T C -0.205 174.467 174.700 -0.046 0.000 0.981 270 T CA -0.570 61.540 62.100 0.017 0.000 0.965 270 T CB 0.581 69.412 68.868 -0.060 0.000 0.927 270 T HN 0.331 nan 8.240 nan 0.000 0.448 271 K N 2.234 122.600 120.400 -0.057 0.000 2.237 271 K HA 0.174 4.494 4.320 -0.001 0.000 0.270 271 K C -0.066 176.429 176.600 -0.174 0.000 1.015 271 K CA -0.600 55.625 56.287 -0.103 0.000 0.949 271 K CB 0.340 32.809 32.500 -0.051 0.000 0.976 271 K HN 0.547 nan 8.250 nan 0.000 0.472 272 D N 1.538 121.815 120.400 -0.204 0.000 2.702 272 D HA -0.189 4.450 4.640 -0.001 0.000 0.233 272 D C 0.671 176.813 176.300 -0.263 0.000 1.164 272 D CA 0.965 54.846 54.000 -0.199 0.000 0.638 272 D CB -0.692 40.027 40.800 -0.135 0.000 1.041 272 D HN 0.506 nan 8.370 nan 0.000 0.422 273 K N -0.609 119.551 120.400 -0.400 0.000 2.097 273 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 273 K C 0.096 176.213 176.600 -0.805 0.000 1.049 273 K CA 1.204 57.047 56.287 -0.740 0.000 0.933 273 K CB 0.295 32.068 32.500 -1.212 0.000 0.717 273 K HN 0.372 nan 8.250 nan 0.000 0.442 274 W N -0.291 120.908 121.300 -0.168 0.000 2.915 274 W HA 0.367 5.027 4.660 -0.001 0.000 0.337 274 W C -1.084 175.356 176.519 -0.131 0.000 1.102 274 W CA -0.831 56.426 57.345 -0.146 0.000 1.224 274 W CB 1.570 30.928 29.460 -0.170 0.000 1.416 274 W HN -0.318 nan 8.180 nan 0.000 0.503 275 T N 2.391 117.025 114.554 0.133 0.000 2.840 275 T HA 0.228 4.577 4.350 -0.001 0.000 0.287 275 T C -0.812 173.925 174.700 0.062 0.000 0.991 275 T CA -0.541 61.594 62.100 0.059 0.000 0.964 275 T CB 1.499 70.382 68.868 0.024 0.000 0.954 275 T HN 0.087 nan 8.240 nan 0.000 0.438 276 D N 2.915 123.344 120.400 0.049 0.000 2.280 276 D HA 0.310 4.949 4.640 -0.001 0.000 0.236 276 D C 0.031 176.368 176.300 0.062 0.000 1.082 276 D CA -0.443 53.583 54.000 0.043 0.000 0.834 276 D CB 1.797 42.616 40.800 0.032 0.000 1.100 276 D HN 0.308 nan 8.370 nan 0.000 0.486 277 R N 1.027 121.560 120.500 0.056 0.000 2.480 277 R HA 0.427 4.766 4.340 -0.001 0.000 0.306 277 R C -1.175 175.162 176.300 0.063 0.000 0.958 277 R CA -0.556 55.587 56.100 0.072 0.000 0.861 277 R CB 1.381 31.716 30.300 0.060 0.000 1.171 277 R HN 0.286 nan 8.270 nan 0.000 0.445 278 S N 2.454 118.209 115.700 0.090 0.000 2.707 278 S HA 0.344 4.813 4.470 -0.001 0.000 0.312 278 S C -1.250 173.395 174.600 0.074 0.000 1.116 278 S CA -0.418 57.815 58.200 0.055 0.000 1.078 278 S CB 1.361 64.581 63.200 0.032 0.000 0.997 278 S HN 0.580 nan 8.310 nan 0.000 0.477 279 S N 3.279 119.005 115.700 0.045 0.000 2.578 279 S HA 0.713 5.182 4.470 -0.001 0.000 0.301 279 S C -1.047 173.558 174.600 0.007 0.000 1.091 279 S CA -0.490 57.744 58.200 0.056 0.000 1.032 279 S CB 1.446 64.679 63.200 0.054 0.000 1.064 279 S HN 0.843 nan 8.310 nan 0.000 0.508 280 E N 1.247 121.456 120.200 0.015 0.000 2.335 280 E HA 0.353 4.702 4.350 -0.001 0.000 0.280 280 E C -1.367 175.174 176.600 -0.100 0.000 0.918 280 E CA -0.647 55.695 56.400 -0.096 0.000 0.765 280 E CB 1.455 31.043 29.700 -0.187 0.000 1.218 280 E HN 0.631 nan 8.360 nan 0.000 0.425 281 R N 3.355 123.745 120.500 -0.184 0.000 2.407 281 R HA 0.422 4.761 4.340 -0.001 0.000 0.303 281 R C -1.530 174.601 176.300 -0.282 0.000 0.981 281 R CA -0.152 55.882 56.100 -0.110 0.000 0.905 281 R CB 0.666 30.934 30.300 -0.053 0.000 1.099 281 R HN 0.434 nan 8.270 nan 0.000 0.459 282 Y N 1.879 122.172 120.300 -0.012 0.000 2.509 282 Y HA 0.359 4.908 4.550 -0.001 0.000 0.341 282 Y C -0.207 175.666 175.900 -0.044 0.000 1.038 282 Y CA -0.765 57.314 58.100 -0.035 0.000 1.089 282 Y CB 1.990 40.419 38.460 -0.050 0.000 1.241 282 Y HN 0.404 nan 8.280 nan 0.000 0.468 283 K N 3.181 123.634 120.400 0.089 0.000 2.358 283 K HA 0.573 4.893 4.320 -0.001 0.000 0.260 283 K C -1.628 174.950 176.600 -0.036 0.000 0.956 283 K CA -0.357 55.944 56.287 0.023 0.000 0.834 283 K CB 0.698 33.201 32.500 0.005 0.000 1.102 283 K HN 0.693 nan 8.250 nan 0.000 0.431 284 I N 3.483 124.006 120.570 -0.078 0.000 2.312 284 I HA 0.115 4.284 4.170 -0.001 0.000 0.290 284 I C -0.364 175.632 176.117 -0.200 0.000 1.008 284 I CA -0.560 60.613 61.300 -0.213 0.000 1.226 284 I CB 1.289 39.056 38.000 -0.389 0.000 1.371 284 I HN 0.552 nan 8.210 nan 0.000 0.468 285 D N 6.146 126.430 120.400 -0.193 0.000 2.454 285 D HA 0.140 4.779 4.640 -0.001 0.000 0.225 285 D C 0.348 176.511 176.300 -0.229 0.000 1.081 285 D CA -0.465 53.454 54.000 -0.135 0.000 0.864 285 D CB 0.723 41.456 40.800 -0.111 0.000 1.040 285 D HN 0.379 nan 8.370 nan 0.000 0.517 286 W N 2.389 123.674 121.300 -0.024 0.000 2.525 286 W HA 0.033 4.692 4.660 -0.001 0.000 0.259 286 W C 1.903 178.331 176.519 -0.151 0.000 1.253 286 W CA 0.072 57.392 57.345 -0.043 0.000 1.262 286 W CB 0.297 29.796 29.460 0.066 0.000 1.122 286 W HN 0.488 nan 8.180 nan 0.000 0.607 287 E N 0.161 120.397 120.200 0.060 0.000 2.075 287 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 287 E C 1.868 178.410 176.600 -0.096 0.000 0.969 287 E CA 0.766 57.166 56.400 0.001 0.000 0.815 287 E CB -0.063 29.651 29.700 0.023 0.000 0.776 287 E HN 0.176 nan 8.360 nan 0.000 0.457 288 K N 0.644 120.958 120.400 -0.143 0.000 2.366 288 K HA -0.009 4.310 4.320 -0.001 0.000 0.198 288 K C -0.263 176.152 176.600 -0.309 0.000 1.044 288 K CA 0.361 56.549 56.287 -0.166 0.000 0.973 288 K CB 0.227 32.652 32.500 -0.125 0.000 0.767 288 K HN 0.045 nan 8.250 nan 0.000 0.475 289 E N 1.397 121.236 120.200 -0.603 0.000 2.246 289 E HA -0.200 4.150 4.350 -0.001 0.000 0.211 289 E C -1.052 174.995 176.600 -0.922 0.000 1.278 289 E CA 0.650 56.255 56.400 -1.325 0.000 0.694 289 E CB -1.327 27.925 29.700 -0.747 0.000 1.166 289 E HN 0.560 nan 8.360 nan 0.000 0.370 290 E N -0.216 119.607 120.200 -0.627 0.000 2.390 290 E HA 0.675 5.024 4.350 -0.001 0.000 0.277 290 E C -0.705 175.785 176.600 -0.183 0.000 0.939 290 E CA -1.011 55.316 56.400 -0.123 0.000 0.769 290 E CB 1.823 31.495 29.700 -0.047 0.000 1.251 290 E HN 0.062 nan 8.360 nan 0.000 0.450 291 M N 1.876 121.220 119.600 -0.426 0.000 2.456 291 M HA 0.465 4.944 4.480 -0.001 0.000 0.324 291 M C -1.163 175.079 176.300 -0.095 0.000 1.124 291 M CA -0.343 54.697 55.300 -0.434 0.000 0.959 291 M CB 2.391 34.401 32.600 -0.982 0.000 1.692 291 M HN 0.905 nan 8.290 nan 0.000 0.444 292 T N -0.171 114.393 114.554 0.016 0.000 2.864 292 T HA 0.755 5.104 4.350 -0.001 0.000 0.299 292 T C -1.147 173.597 174.700 0.073 0.000 1.166 292 T CA -0.971 61.172 62.100 0.072 0.000 1.007 292 T CB 1.822 70.704 68.868 0.023 0.000 1.219 292 T HN 0.762 nan 8.240 nan 0.000 0.506 293 N N 0.000 118.698 118.700 -0.003 0.000 1.763 293 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 293 N CA 0.000 52.942 53.050 -0.179 0.000 0.885 293 N CB 0.000 38.231 38.487 -0.427 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667