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 3m4d_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYNSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 D N 0.726 121.126 120.400 0.001 0.000 2.123 2 D HA -0.138 4.503 4.640 0.000 0.000 0.196 2 D C 2.293 178.594 176.300 0.003 0.000 0.992 2 D CA 2.340 56.341 54.000 0.002 0.000 0.833 2 D CB -0.191 40.609 40.800 -0.001 0.000 0.954 2 D HN 0.690 nan 8.370 nan 0.000 0.455 3 S N 0.370 116.071 115.700 0.002 0.000 2.419 3 S HA -0.156 4.314 4.470 0.000 0.000 0.233 3 S C 1.442 176.045 174.600 0.005 0.000 1.016 3 S CA 0.991 59.193 58.200 0.003 0.000 0.974 3 S CB -0.170 63.031 63.200 0.003 0.000 0.786 3 S HN 0.139 nan 8.310 nan 0.000 0.492 4 D N 2.137 122.540 120.400 0.006 0.000 2.264 4 D HA -0.003 4.638 4.640 0.000 0.000 0.208 4 D C 1.492 177.796 176.300 0.007 0.000 0.966 4 D CA 1.294 55.298 54.000 0.007 0.000 0.864 4 D CB -0.160 40.645 40.800 0.009 0.000 0.933 4 D HN 0.759 nan 8.370 nan 0.000 0.499 5 I N -2.320 118.254 120.570 0.006 0.000 3.736 5 I HA 0.235 4.405 4.170 0.000 0.000 0.338 5 I C -0.807 175.313 176.117 0.006 0.000 1.558 5 I CA -0.522 60.782 61.300 0.006 0.000 1.147 5 I CB -0.440 37.565 38.000 0.007 0.000 1.275 5 I HN -0.299 nan 8.210 nan 0.000 0.454 6 N N 1.405 120.108 118.700 0.005 0.000 2.735 6 N HA -0.171 4.569 4.740 0.000 0.000 0.248 6 N C -0.616 174.897 175.510 0.004 0.000 1.083 6 N CA 0.869 53.922 53.050 0.004 0.000 0.703 6 N CB -1.386 37.103 38.487 0.004 0.000 1.005 6 N HN 0.593 nan 8.380 nan 0.000 0.550 7 I N -0.004 120.569 120.570 0.004 0.000 2.530 7 I HA 0.172 4.342 4.170 0.000 0.000 0.297 7 I C 0.683 176.801 176.117 0.002 0.000 1.011 7 I CA -1.029 60.273 61.300 0.003 0.000 1.107 7 I CB 1.737 39.739 38.000 0.004 0.000 1.285 7 I HN 0.028 nan 8.210 nan 0.000 0.436 8 K N 4.081 124.482 120.400 0.002 0.000 2.491 8 K HA 0.033 4.353 4.320 0.000 0.000 0.279 8 K C -0.265 176.334 176.600 -0.001 0.000 1.026 8 K CA 0.081 56.368 56.287 0.001 0.000 1.070 8 K CB 0.378 32.879 32.500 0.001 0.000 0.887 8 K HN 0.591 nan 8.250 nan 0.000 0.481 9 T N 3.484 118.037 114.554 -0.002 0.000 2.905 9 T HA 0.078 4.428 4.350 0.000 0.000 0.299 9 T C 1.155 175.851 174.700 -0.006 0.000 1.024 9 T CA 1.204 63.301 62.100 -0.004 0.000 1.151 9 T CB 0.349 69.214 68.868 -0.005 0.000 0.987 9 T HN 0.894 nan 8.240 nan 0.000 0.535 10 G N 3.168 111.963 108.800 -0.009 0.000 2.179 10 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 10 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 10 G C 1.182 176.076 174.900 -0.009 0.000 0.977 10 G CA 0.604 45.697 45.100 -0.012 0.000 0.641 10 G HN 0.743 nan 8.290 nan 0.000 0.533 11 T N 0.908 115.459 114.554 -0.005 0.000 2.759 11 T HA -0.101 4.250 4.350 0.000 0.000 0.269 11 T C 2.551 177.251 174.700 -0.001 0.000 1.042 11 T CA 2.822 64.922 62.100 -0.001 0.000 1.140 11 T CB -0.386 68.483 68.868 0.002 0.000 0.864 11 T HN 1.116 nan 8.240 nan 0.000 0.455 12 T N -0.895 113.657 114.554 -0.004 0.000 3.086 12 T HA 0.126 4.477 4.350 0.000 0.000 0.250 12 T C 0.218 174.907 174.700 -0.018 0.000 1.074 12 T CA -0.389 61.709 62.100 -0.003 0.000 0.988 12 T CB -0.002 68.867 68.868 0.003 0.000 0.988 12 T HN 0.066 nan 8.240 nan 0.000 0.530 13 D N 1.441 121.824 120.400 -0.027 0.000 2.339 13 D HA 0.396 5.037 4.640 0.000 0.000 0.245 13 D C 0.263 176.524 176.300 -0.065 0.000 1.115 13 D CA -0.376 53.596 54.000 -0.047 0.000 0.917 13 D CB 1.115 41.892 40.800 -0.039 0.000 1.192 13 D HN 0.336 nan 8.370 nan 0.000 0.428 14 I N -0.169 120.334 120.570 -0.110 0.000 2.577 14 I HA 0.407 4.577 4.170 0.000 0.000 0.300 14 I C 1.506 177.578 176.117 -0.075 0.000 0.990 14 I CA -0.051 61.163 61.300 -0.144 0.000 1.283 14 I CB 1.543 39.352 38.000 -0.318 0.000 1.411 14 I HN 0.631 nan 8.210 nan 0.000 0.515 15 G N 2.740 111.513 108.800 -0.044 0.000 2.284 15 G HA2 -0.222 3.738 3.960 0.000 0.000 0.201 15 G HA3 -0.222 3.738 3.960 0.000 0.000 0.201 15 G C 0.256 175.160 174.900 0.007 0.000 0.998 15 G CA -0.014 45.082 45.100 -0.007 0.000 0.651 15 G HN 0.781 nan 8.290 nan 0.000 0.489 16 S N 0.119 115.821 115.700 0.003 0.000 2.572 16 S HA 0.360 4.830 4.470 0.000 0.000 0.279 16 S C 0.804 175.414 174.600 0.017 0.000 1.341 16 S CA 1.018 59.223 58.200 0.009 0.000 1.043 16 S CB 0.968 64.171 63.200 0.006 0.000 0.887 16 S HN 1.496 nan 8.310 nan 0.000 0.516 17 N N 0.526 119.236 118.700 0.018 0.000 2.727 17 N HA -0.173 4.567 4.740 0.000 0.000 0.249 17 N C -1.140 174.387 175.510 0.028 0.000 1.048 17 N CA 0.877 53.940 53.050 0.021 0.000 0.714 17 N CB -1.193 37.306 38.487 0.020 0.000 0.959 17 N HN 0.813 nan 8.380 nan 0.000 0.544 18 T N 0.464 115.037 114.554 0.031 0.000 2.916 18 T HA 0.233 4.584 4.350 0.000 0.000 0.298 18 T C -0.414 174.312 174.700 0.043 0.000 1.031 18 T CA -0.401 61.725 62.100 0.042 0.000 0.993 18 T CB 1.826 70.725 68.868 0.052 0.000 1.045 18 T HN 0.010 nan 8.240 nan 0.000 0.454 19 T N 2.855 117.436 114.554 0.046 0.000 2.723 19 T HA 0.377 4.727 4.350 0.000 0.000 0.297 19 T C 0.319 175.056 174.700 0.062 0.000 0.925 19 T CA -0.363 61.763 62.100 0.044 0.000 1.030 19 T CB 0.174 69.063 68.868 0.035 0.000 0.905 19 T HN 0.347 nan 8.240 nan 0.000 0.502 20 V N 5.692 125.643 119.914 0.063 0.000 2.461 20 V HA 0.306 4.426 4.120 0.000 0.000 0.275 20 V C 0.373 176.512 176.094 0.076 0.000 1.047 20 V CA -0.654 61.697 62.300 0.084 0.000 0.955 20 V CB 0.874 32.740 31.823 0.072 0.000 0.988 20 V HN 0.605 nan 8.190 nan 0.000 0.471 21 K N 3.808 124.282 120.400 0.123 0.000 2.265 21 K HA 0.534 4.854 4.320 0.000 0.000 0.267 21 K C 0.125 176.775 176.600 0.084 0.000 0.994 21 K CA -0.250 56.099 56.287 0.103 0.000 0.860 21 K CB 1.861 34.430 32.500 0.114 0.000 1.099 21 K HN 0.926 nan 8.250 nan 0.000 0.448 22 T N -1.279 113.205 114.554 -0.116 0.000 2.940 22 T HA 0.880 5.230 4.350 0.000 0.000 0.288 22 T C 0.229 174.458 174.700 -0.786 0.000 1.045 22 T CA -0.972 60.832 62.100 -0.493 0.000 1.018 22 T CB 2.242 70.846 68.868 -0.441 0.000 1.151 22 T HN 0.511 nan 8.240 nan 0.000 0.529 23 G N -0.063 107.832 108.800 -1.509 0.000 2.673 23 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 23 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 23 G C -2.237 172.144 174.900 -0.865 0.000 1.450 23 G CA -0.699 43.689 45.100 -1.186 0.000 0.837 23 G HN 0.714 nan 8.290 nan 0.000 0.505 24 D N -0.024 120.214 120.400 -0.270 0.000 2.498 24 D HA 0.597 5.237 4.640 0.000 0.000 0.247 24 D C -1.089 175.248 176.300 0.063 0.000 1.070 24 D CA -0.278 53.699 54.000 -0.037 0.000 0.842 24 D CB 2.514 43.347 40.800 0.055 0.000 1.361 24 D HN 0.070 nan 8.370 nan 0.000 0.484 25 L N 2.606 123.888 121.223 0.098 0.000 2.441 25 L HA 0.380 4.720 4.340 0.000 0.000 0.270 25 L C -0.646 176.280 176.870 0.093 0.000 0.973 25 L CA -0.844 54.079 54.840 0.137 0.000 0.842 25 L CB 1.767 43.968 42.059 0.237 0.000 1.239 25 L HN 0.114 nan 8.230 nan 0.000 0.406 26 V N 2.414 122.368 119.914 0.066 0.000 2.555 26 V HA 0.806 4.926 4.120 0.000 0.000 0.302 26 V C -0.181 175.928 176.094 0.024 0.000 1.038 26 V CA -0.374 61.932 62.300 0.010 0.000 0.887 26 V CB 2.264 34.111 31.823 0.041 0.000 0.991 26 V HN 0.800 nan 8.190 nan 0.000 0.434 27 T N 4.074 118.614 114.554 -0.024 0.000 2.971 27 T HA 0.439 4.789 4.350 0.000 0.000 0.304 27 T C -1.444 173.278 174.700 0.037 0.000 1.038 27 T CA -0.413 61.689 62.100 0.003 0.000 1.007 27 T CB 1.279 70.116 68.868 -0.051 0.000 1.055 27 T HN 0.561 nan 8.240 nan 0.000 0.451 28 Y N 2.770 123.069 120.300 -0.002 0.000 2.334 28 Y HA 0.436 4.986 4.550 0.000 0.000 0.336 28 Y C -0.491 175.417 175.900 0.014 0.000 0.960 28 Y CA -0.801 57.322 58.100 0.038 0.000 1.164 28 Y CB 0.937 39.456 38.460 0.099 0.000 1.155 28 Y HN 0.513 nan 8.280 nan 0.000 0.478 29 D N 6.338 126.330 120.400 -0.680 0.000 2.428 29 D HA 0.141 4.781 4.640 0.000 0.000 0.221 29 D C 0.347 176.178 176.300 -0.780 0.000 1.123 29 D CA 0.008 53.702 54.000 -0.511 0.000 0.869 29 D CB 1.099 41.728 40.800 -0.283 0.000 1.032 29 D HN 0.748 nan 8.370 nan 0.000 0.506 30 K N 2.230 122.304 120.400 -0.543 0.000 2.057 30 K HA -0.142 4.178 4.320 0.000 0.000 0.207 30 K C 1.507 178.034 176.600 -0.122 0.000 1.049 30 K CA 1.100 57.239 56.287 -0.247 0.000 0.931 30 K CB 0.323 32.855 32.500 0.053 0.000 0.714 30 K HN 0.468 nan 8.250 nan 0.000 0.440 31 E N 0.622 120.759 120.200 -0.105 0.000 2.110 31 E HA -0.113 4.237 4.350 0.000 0.000 0.193 31 E C 1.448 178.012 176.600 -0.061 0.000 0.988 31 E CA 0.821 57.185 56.400 -0.061 0.000 0.804 31 E CB 0.050 29.720 29.700 -0.050 0.000 0.745 31 E HN 0.263 nan 8.360 nan 0.000 0.458 32 N N -0.332 118.315 118.700 -0.089 0.000 2.280 32 N HA 0.024 4.764 4.740 0.000 0.000 0.192 32 N C 0.364 175.861 175.510 -0.020 0.000 1.109 32 N CA 0.772 53.796 53.050 -0.043 0.000 0.855 32 N CB 1.219 39.691 38.487 -0.024 0.000 0.974 32 N HN 0.169 nan 8.380 nan 0.000 0.482 33 G N 1.763 110.519 108.800 -0.073 0.000 2.350 33 G HA2 -0.278 3.682 3.960 0.000 0.000 0.298 33 G HA3 -0.278 3.682 3.960 0.000 0.000 0.298 33 G C -0.253 174.700 174.900 0.088 0.000 1.037 33 G CA 0.194 45.316 45.100 0.038 0.000 1.074 33 G HN 0.230 nan 8.290 nan 0.000 0.511 34 M N 0.678 120.232 119.600 -0.076 0.000 2.204 34 M HA 0.273 4.753 4.480 0.000 0.000 0.293 34 M C -0.202 176.157 176.300 0.098 0.000 0.994 34 M CA -0.697 54.650 55.300 0.079 0.000 0.925 34 M CB 2.131 34.777 32.600 0.077 0.000 1.577 34 M HN 0.387 nan 8.290 nan 0.000 0.439 35 H N 4.722 123.930 119.070 0.230 0.000 2.705 35 H HA 0.370 4.927 4.556 0.000 0.000 0.291 35 H C -1.248 174.117 175.328 0.062 0.000 1.085 35 H CA -0.232 55.977 56.048 0.269 0.000 1.357 35 H CB 0.823 30.716 29.762 0.218 0.000 1.419 35 H HN 0.632 nan 8.280 nan 0.000 0.462 36 K N 5.102 125.286 120.400 -0.359 0.000 2.274 36 K HA 0.278 4.599 4.320 0.000 0.000 0.262 36 K C -0.399 175.963 176.600 -0.396 0.000 0.961 36 K CA -0.970 55.007 56.287 -0.516 0.000 0.833 36 K CB 2.101 34.172 32.500 -0.715 0.000 1.102 36 K HN 0.372 nan 8.250 nan 0.000 0.436 37 K N 3.016 123.265 120.400 -0.252 0.000 2.427 37 K HA 0.369 4.690 4.320 0.000 0.000 0.252 37 K C -1.576 175.017 176.600 -0.011 0.000 0.931 37 K CA -0.694 55.514 56.287 -0.132 0.000 0.793 37 K CB 2.085 34.501 32.500 -0.140 0.000 1.211 37 K HN 0.394 nan 8.250 nan 0.000 0.426 38 V N 5.202 125.120 119.914 0.007 0.000 2.448 38 V HA 0.467 4.587 4.120 0.000 0.000 0.295 38 V C -0.917 175.223 176.094 0.076 0.000 1.025 38 V CA -0.881 61.416 62.300 -0.006 0.000 0.859 38 V CB 1.333 33.024 31.823 -0.219 0.000 0.988 38 V HN 0.680 nan 8.190 nan 0.000 0.431 39 F N 7.792 127.713 119.950 -0.048 0.000 2.427 39 F HA 0.718 5.245 4.527 0.000 0.000 0.348 39 F C -0.552 175.211 175.800 -0.061 0.000 1.125 39 F CA -0.785 57.161 58.000 -0.090 0.000 0.989 39 F CB 0.869 39.811 39.000 -0.096 0.000 1.165 39 F HN 0.584 nan 8.300 nan 0.000 0.442 40 Y N 1.918 121.844 120.300 -0.623 0.000 2.587 40 Y HA 0.867 5.417 4.550 0.000 0.000 0.337 40 Y C -1.144 174.416 175.900 -0.567 0.000 1.065 40 Y CA -1.553 56.255 58.100 -0.487 0.000 1.126 40 Y CB 1.663 39.866 38.460 -0.428 0.000 1.279 40 Y HN 0.389 nan 8.280 nan 0.000 0.489 41 S N 1.665 117.262 115.700 -0.171 0.000 2.689 41 S HA 0.420 4.890 4.470 0.000 0.000 0.274 41 S C -1.645 172.922 174.600 -0.055 0.000 1.176 41 S CA -0.655 57.481 58.200 -0.105 0.000 1.014 41 S CB 0.289 63.465 63.200 -0.040 0.000 1.071 41 S HN 0.539 nan 8.310 nan 0.000 0.478 42 F N 2.695 122.698 119.950 0.088 0.000 2.411 42 F HA 0.528 5.055 4.527 0.000 0.000 0.355 42 F C 0.310 176.171 175.800 0.102 0.000 1.117 42 F CA -0.506 57.553 58.000 0.098 0.000 1.139 42 F CB 0.678 39.725 39.000 0.079 0.000 1.120 42 F HN 0.391 nan 8.300 nan 0.000 0.493 43 I N 3.443 124.183 120.570 0.284 0.000 2.437 43 I HA 0.165 4.335 4.170 0.000 0.000 0.279 43 I C -0.762 175.491 176.117 0.226 0.000 1.028 43 I CA -0.470 60.949 61.300 0.199 0.000 1.142 43 I CB 1.276 39.349 38.000 0.121 0.000 1.266 43 I HN 0.402 nan 8.210 nan 0.000 0.461 44 D N 5.676 126.198 120.400 0.203 0.000 2.540 44 D HA 0.063 4.703 4.640 0.000 0.000 0.251 44 D C -0.367 176.012 176.300 0.130 0.000 1.159 44 D CA -0.277 53.833 54.000 0.183 0.000 0.974 44 D CB 0.380 41.282 40.800 0.169 0.000 0.996 44 D HN 0.309 nan 8.370 nan 0.000 0.512 45 D N 2.117 122.596 120.400 0.131 0.000 2.338 45 D HA 0.018 4.658 4.640 0.000 0.000 0.255 45 D C 1.007 177.377 176.300 0.116 0.000 1.237 45 D CA -0.228 53.835 54.000 0.105 0.000 0.883 45 D CB 0.970 41.818 40.800 0.080 0.000 1.087 45 D HN 0.034 nan 8.370 nan 0.000 0.485 46 K N 2.831 123.280 120.400 0.081 0.000 2.442 46 K HA -0.050 4.270 4.320 0.000 0.000 0.198 46 K C 0.576 177.215 176.600 0.065 0.000 1.044 46 K CA 0.430 56.756 56.287 0.065 0.000 0.948 46 K CB 0.101 32.629 32.500 0.046 0.000 0.762 46 K HN 0.451 nan 8.250 nan 0.000 0.472 47 N N 0.363 119.111 118.700 0.080 0.000 2.270 47 N HA -0.051 4.689 4.740 0.000 0.000 0.198 47 N C -0.280 175.308 175.510 0.129 0.000 1.117 47 N CA 0.116 53.212 53.050 0.077 0.000 0.845 47 N CB 0.202 38.726 38.487 0.061 0.000 0.980 47 N HN 0.210 nan 8.380 nan 0.000 0.486 48 H N 1.103 120.182 119.070 0.016 0.000 2.472 48 H HA 0.223 4.779 4.556 0.000 0.000 0.338 48 H C 1.113 176.444 175.328 0.006 0.000 1.133 48 H CA -0.761 55.294 56.048 0.013 0.000 1.216 48 H CB 0.889 30.664 29.762 0.022 0.000 1.497 48 H HN -0.020 nan 8.280 nan 0.000 0.500 49 N N 2.990 121.468 118.700 -0.370 0.000 2.571 49 N HA -0.045 4.695 4.740 0.000 0.000 0.189 49 N C -0.592 174.772 175.510 -0.243 0.000 1.154 49 N CA 0.545 53.441 53.050 -0.256 0.000 0.907 49 N CB 0.226 38.576 38.487 -0.229 0.000 0.977 49 N HN 0.457 nan 8.380 nan 0.000 0.449 50 K N -0.533 119.701 120.400 -0.276 0.000 2.556 50 K HA 0.311 4.632 4.320 0.000 0.000 0.274 50 K C -0.940 175.677 176.600 0.029 0.000 0.966 50 K CA -0.781 55.426 56.287 -0.134 0.000 0.865 50 K CB 2.234 34.634 32.500 -0.167 0.000 1.444 50 K HN -0.113 nan 8.250 nan 0.000 0.433 51 K N 1.494 121.889 120.400 -0.008 0.000 2.237 51 K HA 0.417 4.738 4.320 0.000 0.000 0.270 51 K C -0.457 176.256 176.600 0.188 0.000 1.015 51 K CA -0.258 56.107 56.287 0.131 0.000 0.949 51 K CB 0.538 33.121 32.500 0.139 0.000 0.976 51 K HN 0.292 nan 8.250 nan 0.000 0.472 52 L N 2.585 124.022 121.223 0.358 0.000 2.354 52 L HA 0.548 4.889 4.340 0.000 0.000 0.264 52 L C -1.262 175.844 176.870 0.393 0.000 1.008 52 L CA -1.328 53.721 54.840 0.347 0.000 0.819 52 L CB 1.659 43.846 42.059 0.214 0.000 1.339 52 L HN 0.412 nan 8.230 nan 0.000 0.420 53 L N 2.555 123.938 121.223 0.268 0.000 2.439 53 L HA 0.584 4.924 4.340 0.000 0.000 0.270 53 L C -1.193 175.651 176.870 -0.044 0.000 0.972 53 L CA -0.301 54.473 54.840 -0.111 0.000 0.836 53 L CB 2.006 43.786 42.059 -0.464 0.000 1.255 53 L HN 0.232 nan 8.230 nan 0.000 0.404 54 V N 6.709 126.583 119.914 -0.066 0.000 2.347 54 V HA 0.481 4.601 4.120 0.000 0.000 0.280 54 V C 0.118 176.212 176.094 -0.000 0.000 1.021 54 V CA -0.289 62.022 62.300 0.018 0.000 0.847 54 V CB 1.310 33.167 31.823 0.057 0.000 0.990 54 V HN 0.605 nan 8.190 nan 0.000 0.444 55 I N 5.886 126.478 120.570 0.037 0.000 2.339 55 I HA 0.501 4.671 4.170 0.000 0.000 0.290 55 I C 0.220 176.397 176.117 0.101 0.000 0.994 55 I CA -0.474 60.845 61.300 0.032 0.000 1.191 55 I CB 1.254 39.252 38.000 -0.003 0.000 1.343 55 I HN 0.442 nan 8.210 nan 0.000 0.458 56 R N 4.199 124.769 120.500 0.117 0.000 2.265 56 R HA 0.352 4.693 4.340 0.000 0.000 0.328 56 R C -0.452 175.892 176.300 0.074 0.000 0.969 56 R CA -0.568 55.596 56.100 0.108 0.000 0.832 56 R CB 1.568 31.954 30.300 0.143 0.000 1.139 56 R HN 0.594 nan 8.270 nan 0.000 0.457 57 T N 0.761 115.346 114.554 0.051 0.000 2.727 57 T HA 0.375 4.725 4.350 0.000 0.000 0.298 57 T C 0.188 174.862 174.700 -0.043 0.000 0.942 57 T CA -0.686 61.470 62.100 0.093 0.000 0.997 57 T CB 1.371 70.361 68.868 0.203 0.000 0.917 57 T HN 0.401 nan 8.240 nan 0.000 0.487 58 K N 1.913 122.315 120.400 0.003 0.000 2.041 58 K HA 0.836 5.157 4.320 0.000 0.000 0.277 58 K C 0.872 177.469 176.600 -0.006 0.000 0.965 58 K CA -0.694 55.526 56.287 -0.112 0.000 1.138 58 K CB 0.254 32.684 32.500 -0.117 0.000 3.194 58 K HN 0.861 nan 8.250 nan 0.000 1.085 59 G N 0.170 108.950 108.800 -0.034 0.000 2.584 59 G HA2 -0.185 3.776 3.960 0.000 0.000 0.229 59 G HA3 -0.185 3.776 3.960 0.000 0.000 0.229 59 G C -0.714 174.222 174.900 0.061 0.000 1.320 59 G CA -0.101 45.035 45.100 0.060 0.000 0.891 59 G HN 0.638 nan 8.290 nan 0.000 0.573 60 T N -0.763 113.892 114.554 0.168 0.000 3.097 60 T HA 0.564 4.915 4.350 0.000 0.000 0.332 60 T C -0.834 173.968 174.700 0.170 0.000 1.269 60 T CA -0.253 61.879 62.100 0.053 0.000 1.076 60 T CB 0.826 69.705 68.868 0.018 0.000 1.209 60 T HN 0.975 nan 8.240 nan 0.000 0.474 61 I N 4.300 124.949 120.570 0.132 0.000 2.312 61 I HA 0.547 4.718 4.170 0.000 0.000 0.290 61 I C 1.081 177.342 176.117 0.240 0.000 1.008 61 I CA -0.907 60.553 61.300 0.267 0.000 1.226 61 I CB 1.322 39.571 38.000 0.414 0.000 1.371 61 I HN 0.850 nan 8.210 nan 0.000 0.468 62 A N 4.657 127.625 122.820 0.247 0.000 2.520 62 A HA 0.319 4.639 4.320 0.000 0.000 0.235 62 A C 1.398 179.187 177.584 0.341 0.000 1.065 62 A CA 0.517 52.690 52.037 0.226 0.000 0.764 62 A CB 0.194 19.310 19.000 0.193 0.000 1.002 62 A HN 0.957 nan 8.150 nan 0.000 0.502 63 G N -0.775 108.220 108.800 0.326 0.000 2.404 63 G HA2 0.126 4.086 3.960 0.000 0.000 0.213 63 G HA3 0.126 4.086 3.960 0.000 0.000 0.213 63 G C 0.538 175.613 174.900 0.291 0.000 1.189 63 G CA 0.725 46.086 45.100 0.435 0.000 0.796 63 G HN 0.992 nan 8.290 nan 0.000 0.532 64 Q N -1.701 118.232 119.800 0.221 0.000 2.493 64 Q HA -0.224 4.116 4.340 0.000 0.000 0.278 64 Q C -0.574 175.523 176.000 0.161 0.000 1.216 64 Q CA 0.141 56.037 55.803 0.154 0.000 0.875 64 Q CB -2.153 26.643 28.738 0.097 0.000 1.262 64 Q HN 0.644 nan 8.270 nan 0.000 0.468 65 Y N 2.066 122.400 120.300 0.058 0.000 2.605 65 Y HA 0.202 4.752 4.550 0.000 0.000 0.336 65 Y C 0.472 176.352 175.900 -0.033 0.000 1.111 65 Y CA 0.755 58.861 58.100 0.009 0.000 1.422 65 Y CB 0.322 38.764 38.460 -0.029 0.000 1.193 65 Y HN 0.246 nan 8.280 nan 0.000 0.526 66 R N 3.395 123.776 120.500 -0.198 0.000 2.664 66 R HA 0.564 4.904 4.340 0.000 0.000 0.266 66 R C -2.344 173.821 176.300 -0.226 0.000 1.046 66 R CA -1.054 54.950 56.100 -0.160 0.000 0.885 66 R CB 0.497 30.777 30.300 -0.033 0.000 1.254 66 R HN 0.336 nan 8.270 nan 0.000 0.465 67 V N 4.218 124.004 119.914 -0.212 0.000 2.415 67 V HA 0.071 4.191 4.120 0.000 0.000 0.267 67 V C 0.317 176.356 176.094 -0.091 0.000 1.042 67 V CA 0.032 62.196 62.300 -0.226 0.000 1.000 67 V CB -0.218 31.525 31.823 -0.134 0.000 1.015 67 V HN 0.838 nan 8.190 nan 0.000 0.478 68 Y N 2.923 123.144 120.300 -0.131 0.000 2.503 68 Y HA 0.400 4.950 4.550 0.000 0.000 0.277 68 Y C 0.918 176.798 175.900 -0.033 0.000 1.102 68 Y CA -0.044 57.993 58.100 -0.104 0.000 1.261 68 Y CB 0.097 38.452 38.460 -0.176 0.000 1.096 68 Y HN 0.558 nan 8.280 nan 0.000 0.546 69 S N 0.087 115.309 115.700 -0.796 0.000 2.549 69 S HA 0.543 5.013 4.470 0.000 0.000 0.280 69 S C -1.069 173.377 174.600 -0.257 0.000 1.109 69 S CA -0.746 57.175 58.200 -0.464 0.000 0.905 69 S CB 2.590 65.467 63.200 -0.538 0.000 1.081 69 S HN 0.386 nan 8.310 nan 0.000 0.477 70 E N 1.401 121.540 120.200 -0.102 0.000 2.528 70 E HA 0.188 4.538 4.350 0.000 0.000 0.277 70 E C -1.184 175.419 176.600 0.005 0.000 0.980 70 E CA -0.246 56.140 56.400 -0.024 0.000 0.796 70 E CB 0.730 30.429 29.700 -0.002 0.000 1.427 70 E HN 0.822 nan 8.360 nan 0.000 0.394 71 E N 3.657 123.871 120.200 0.023 0.000 2.261 71 E HA 0.544 4.894 4.350 0.000 0.000 0.239 71 E C 0.291 176.923 176.600 0.054 0.000 0.991 71 E CA -0.612 55.810 56.400 0.036 0.000 0.847 71 E CB 1.021 30.745 29.700 0.040 0.000 1.223 71 E HN 0.655 nan 8.360 nan 0.000 0.446 72 G N 1.180 110.009 108.800 0.047 0.000 2.661 72 G HA2 -0.096 3.864 3.960 0.000 0.000 0.685 72 G HA3 -0.096 3.864 3.960 0.000 0.000 0.685 72 G C 0.368 175.309 174.900 0.068 0.000 1.298 72 G CA -0.427 44.704 45.100 0.052 0.000 0.855 72 G HN 0.661 nan 8.290 nan 0.000 0.560 73 A N -0.573 122.282 122.820 0.058 0.000 2.208 73 A HA 0.261 4.582 4.320 0.000 0.000 0.209 73 A C 1.649 179.321 177.584 0.147 0.000 1.161 73 A CA 1.501 53.581 52.037 0.072 0.000 0.782 73 A CB -0.235 18.772 19.000 0.012 0.000 0.816 73 A HN 0.678 nan 8.150 nan 0.000 0.477 74 N N -0.793 117.994 118.700 0.145 0.000 2.236 74 N HA 0.105 4.846 4.740 0.000 0.000 0.196 74 N C -0.676 175.035 175.510 0.335 0.000 1.114 74 N CA 0.153 53.335 53.050 0.220 0.000 0.859 74 N CB 0.401 38.985 38.487 0.161 0.000 0.982 74 N HN 0.265 nan 8.380 nan 0.000 0.493 75 K N 0.377 120.930 120.400 0.255 0.000 2.501 75 K HA 0.446 4.766 4.320 0.000 0.000 0.252 75 K C -1.397 175.299 176.600 0.160 0.000 0.934 75 K CA -0.499 55.925 56.287 0.228 0.000 0.797 75 K CB 2.659 35.258 32.500 0.165 0.000 1.270 75 K HN -0.177 nan 8.250 nan 0.000 0.431 76 S N 0.391 116.191 115.700 0.167 0.000 2.567 76 S HA 0.745 5.215 4.470 0.000 0.000 0.270 76 S C -1.506 173.240 174.600 0.243 0.000 1.152 76 S CA -0.589 57.707 58.200 0.159 0.000 0.835 76 S CB 1.675 65.017 63.200 0.235 0.000 1.115 76 S HN 0.759 nan 8.310 nan 0.000 0.459 77 G N 1.033 109.823 108.800 -0.016 0.000 2.519 77 G HA2 0.720 4.680 3.960 0.000 0.000 0.307 77 G HA3 0.720 4.680 3.960 0.000 0.000 0.307 77 G C -1.919 172.850 174.900 -0.218 0.000 1.266 77 G CA -0.586 44.481 45.100 -0.055 0.000 0.970 77 G HN 0.855 nan 8.290 nan 0.000 0.481 78 L N 1.361 122.612 121.223 0.048 0.000 2.409 78 L HA 0.838 5.179 4.340 0.000 0.000 0.272 78 L C 0.052 177.067 176.870 0.243 0.000 0.980 78 L CA -0.601 54.123 54.840 -0.192 0.000 0.826 78 L CB 1.828 43.311 42.059 -0.960 0.000 1.268 78 L HN 0.782 nan 8.230 nan 0.000 0.407 79 A N 5.585 128.501 122.820 0.161 0.000 2.290 79 A HA 0.816 5.136 4.320 0.000 0.000 0.310 79 A C -1.253 176.393 177.584 0.103 0.000 1.202 79 A CA -0.441 51.683 52.037 0.145 0.000 0.837 79 A CB 0.447 19.342 19.000 -0.175 0.000 1.139 79 A HN 0.829 nan 8.150 nan 0.000 0.509 80 W N 1.982 123.266 121.300 -0.025 0.000 3.217 80 W HA 0.548 5.208 4.660 0.001 0.000 0.323 80 W C -3.378 173.163 176.519 0.038 0.000 1.216 80 W CA -2.752 54.577 57.345 -0.025 0.000 1.194 80 W CB 1.139 30.522 29.460 -0.128 0.000 1.397 80 W HN 0.440 nan 8.180 nan 0.000 0.537 81 P HA 0.042 nan 4.420 nan 0.000 0.274 81 P C 0.822 178.067 177.300 -0.092 0.000 1.291 81 P CA 0.238 63.259 63.100 -0.132 0.000 0.815 81 P CB 1.085 32.656 31.700 -0.215 0.000 0.897 82 S N 2.912 118.327 115.700 -0.475 0.000 2.503 82 S HA 0.402 4.872 4.470 0.000 0.000 0.217 82 S C 0.738 175.332 174.600 -0.011 0.000 0.999 82 S CA -0.006 57.983 58.200 -0.351 0.000 0.914 82 S CB 0.039 62.848 63.200 -0.651 0.000 0.782 82 S HN 0.621 nan 8.310 nan 0.000 0.520 83 A N 0.315 123.040 122.820 -0.159 0.000 2.577 83 A HA 0.692 5.012 4.320 0.000 0.000 0.297 83 A C -1.690 175.733 177.584 -0.268 0.000 1.060 83 A CA -0.748 51.247 52.037 -0.069 0.000 0.697 83 A CB 0.688 19.683 19.000 -0.008 0.000 1.281 83 A HN 0.240 nan 8.150 nan 0.000 0.402 84 F N 1.204 121.219 119.950 0.108 0.000 2.520 84 F HA 0.685 5.212 4.527 0.000 0.000 0.322 84 F C 0.467 176.316 175.800 0.081 0.000 1.103 84 F CA -0.214 57.837 58.000 0.085 0.000 0.926 84 F CB 2.569 41.578 39.000 0.015 0.000 1.154 84 F HN 0.492 nan 8.300 nan 0.000 0.453 85 K N 1.904 122.474 120.400 0.283 0.000 2.477 85 K HA 0.822 5.142 4.320 0.000 0.000 0.255 85 K C -1.777 174.927 176.600 0.173 0.000 0.952 85 K CA -1.041 55.370 56.287 0.207 0.000 0.826 85 K CB 3.282 35.861 32.500 0.131 0.000 1.331 85 K HN 0.334 nan 8.250 nan 0.000 0.437 86 V N 2.625 122.656 119.914 0.196 0.000 2.569 86 V HA 0.302 4.423 4.120 0.000 0.000 0.301 86 V C -1.190 175.056 176.094 0.253 0.000 1.044 86 V CA -0.794 61.593 62.300 0.145 0.000 0.874 86 V CB 1.809 33.739 31.823 0.178 0.000 1.002 86 V HN 0.733 nan 8.190 nan 0.000 0.424 87 Q N 4.540 124.472 119.800 0.221 0.000 2.372 87 Q HA 0.803 5.143 4.340 0.000 0.000 0.273 87 Q C -1.762 174.360 176.000 0.204 0.000 1.078 87 Q CA -0.856 55.050 55.803 0.172 0.000 0.806 87 Q CB 3.196 31.992 28.738 0.098 0.000 1.332 87 Q HN 0.538 nan 8.270 nan 0.000 0.435 88 L N 1.652 122.976 121.223 0.168 0.000 2.365 88 L HA 0.525 4.865 4.340 0.000 0.000 0.273 88 L C -0.784 176.153 176.870 0.113 0.000 1.000 88 L CA -0.295 54.650 54.840 0.174 0.000 0.819 88 L CB 2.118 44.302 42.059 0.209 0.000 1.284 88 L HN 0.556 nan 8.230 nan 0.000 0.418 89 Q N 2.776 122.645 119.800 0.114 0.000 2.289 89 Q HA 0.627 4.967 4.340 0.000 0.000 0.270 89 Q C -1.867 174.188 176.000 0.091 0.000 1.038 89 Q CA -0.592 55.261 55.803 0.084 0.000 0.812 89 Q CB 2.008 30.784 28.738 0.064 0.000 1.300 89 Q HN 0.590 nan 8.270 nan 0.000 0.427 90 L N 5.231 126.505 121.223 0.084 0.000 2.292 90 L HA 0.530 4.871 4.340 0.000 0.000 0.284 90 L C -2.123 174.789 176.870 0.070 0.000 1.065 90 L CA -2.030 52.864 54.840 0.089 0.000 0.806 90 L CB 1.177 43.295 42.059 0.099 0.000 1.175 90 L HN 0.528 nan 8.230 nan 0.000 0.431 91 P HA -0.020 nan 4.420 nan 0.000 0.268 91 P C 0.069 177.397 177.300 0.046 0.000 1.208 91 P CA -0.169 62.962 63.100 0.052 0.000 0.777 91 P CB 0.546 32.276 31.700 0.051 0.000 0.875 92 D N 1.491 121.911 120.400 0.035 0.000 2.203 92 D HA -0.190 4.450 4.640 0.000 0.000 0.199 92 D C 1.133 177.450 176.300 0.028 0.000 0.997 92 D CA 1.419 55.435 54.000 0.028 0.000 0.863 92 D CB -0.388 40.424 40.800 0.021 0.000 0.928 92 D HN 0.539 nan 8.370 nan 0.000 0.458 93 N N 0.945 119.664 118.700 0.031 0.000 2.398 93 N HA -0.078 4.662 4.740 0.000 0.000 0.188 93 N C 0.185 175.717 175.510 0.037 0.000 1.122 93 N CA 0.218 53.286 53.050 0.030 0.000 0.866 93 N CB 0.175 38.679 38.487 0.028 0.000 0.970 93 N HN 0.055 nan 8.380 nan 0.000 0.462 94 E N 0.923 121.152 120.200 0.048 0.000 2.373 94 E HA 0.006 4.356 4.350 0.000 0.000 0.267 94 E C 0.723 177.350 176.600 0.045 0.000 1.032 94 E CA -0.181 56.257 56.400 0.063 0.000 0.889 94 E CB 2.681 32.434 29.700 0.089 0.000 0.984 94 E HN -0.064 nan 8.360 nan 0.000 0.425 95 V N 2.015 121.950 119.914 0.035 0.000 3.174 95 V HA 0.112 4.232 4.120 0.000 0.000 0.254 95 V C 0.688 176.774 176.094 -0.015 0.000 1.120 95 V CA 1.028 63.328 62.300 0.000 0.000 1.114 95 V CB 0.010 31.819 31.823 -0.023 0.000 0.756 95 V HN 0.666 nan 8.190 nan 0.000 0.467 96 A N 0.466 123.295 122.820 0.015 0.000 2.425 96 A HA 0.527 4.847 4.320 0.000 0.000 0.242 96 A C -0.066 177.550 177.584 0.055 0.000 1.077 96 A CA 0.078 52.124 52.037 0.015 0.000 0.781 96 A CB 0.218 19.324 19.000 0.177 0.000 1.020 96 A HN 0.697 nan 8.150 nan 0.000 0.494 97 Q N 0.059 119.890 119.800 0.052 0.000 2.423 97 Q HA 0.513 4.853 4.340 0.000 0.000 0.278 97 Q C -1.163 174.898 176.000 0.102 0.000 1.097 97 Q CA -0.642 55.201 55.803 0.067 0.000 0.809 97 Q CB 2.373 31.133 28.738 0.036 0.000 1.391 97 Q HN 0.709 nan 8.270 nan 0.000 0.428 98 I N 1.196 121.835 120.570 0.115 0.000 2.471 98 I HA -0.010 4.160 4.170 0.000 0.000 0.286 98 I C 0.834 177.029 176.117 0.130 0.000 1.079 98 I CA 0.490 61.881 61.300 0.152 0.000 1.398 98 I CB 1.135 39.238 38.000 0.173 0.000 1.403 98 I HN 0.712 nan 8.210 nan 0.000 0.530 99 S N 3.629 119.388 115.700 0.098 0.000 2.564 99 S HA 0.116 4.586 4.470 0.000 0.000 0.231 99 S C 0.116 174.643 174.600 -0.122 0.000 1.067 99 S CA 0.162 58.377 58.200 0.025 0.000 0.908 99 S CB 0.288 63.512 63.200 0.040 0.000 0.809 99 S HN 0.788 nan 8.310 nan 0.000 0.491 100 D N -1.271 119.013 120.400 -0.194 0.000 2.665 100 D HA 0.481 5.122 4.640 0.000 0.000 0.287 100 D C -1.908 174.146 176.300 -0.409 0.000 1.266 100 D CA -0.360 53.289 54.000 -0.585 0.000 0.830 100 D CB 1.643 42.288 40.800 -0.258 0.000 1.356 100 D HN 0.306 nan 8.370 nan 0.000 0.437 101 Y N -1.326 119.105 120.300 0.218 0.000 2.662 101 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 101 Y C -1.766 174.411 175.900 0.461 0.000 1.185 101 Y CA -1.251 57.059 58.100 0.349 0.000 1.074 101 Y CB 1.214 39.812 38.460 0.231 0.000 1.330 101 Y HN 0.360 nan 8.280 nan 0.000 0.458 102 Y N 2.686 123.354 120.300 0.615 0.000 2.521 102 Y HA 0.587 5.137 4.550 0.000 0.000 0.332 102 Y C -2.990 173.153 175.900 0.405 0.000 1.121 102 Y CA -2.126 56.241 58.100 0.444 0.000 1.037 102 Y CB 2.852 41.452 38.460 0.234 0.000 1.330 102 Y HN 0.503 nan 8.280 nan 0.000 0.452 103 P HA 0.393 nan 4.420 nan 0.000 0.277 103 P C -1.097 176.173 177.300 -0.048 0.000 1.271 103 P CA -0.115 62.520 63.100 -0.774 0.000 0.795 103 P CB 1.687 33.102 31.700 -0.474 0.000 1.101 104 R N -0.668 119.741 120.500 -0.151 0.000 3.076 104 R HA 0.435 4.775 4.340 0.000 0.000 0.239 104 R C -0.143 176.158 176.300 0.001 0.000 1.392 104 R CA -0.998 55.118 56.100 0.027 0.000 1.044 104 R CB 0.423 30.796 30.300 0.120 0.000 1.389 104 R HN 0.395 nan 8.270 nan 0.000 0.498 105 N N 1.217 119.919 118.700 0.004 0.000 2.458 105 N HA 0.104 4.844 4.740 0.000 0.000 0.270 105 N C -0.691 174.834 175.510 0.025 0.000 1.102 105 N CA -0.011 53.042 53.050 0.005 0.000 0.967 105 N CB 1.432 39.910 38.487 -0.014 0.000 1.078 105 N HN 0.503 nan 8.380 nan 0.000 0.471 106 S N 1.373 117.090 115.700 0.030 0.000 2.565 106 S HA 0.522 4.993 4.470 0.000 0.000 0.290 106 S C 0.355 174.975 174.600 0.033 0.000 1.150 106 S CA -0.924 57.300 58.200 0.041 0.000 1.058 106 S CB 0.978 64.208 63.200 0.050 0.000 1.032 106 S HN 0.389 nan 8.310 nan 0.000 0.510 107 I N 3.027 123.617 120.570 0.034 0.000 2.517 107 I HA 0.100 4.270 4.170 0.000 0.000 0.285 107 I C 0.210 176.343 176.117 0.028 0.000 1.106 107 I CA -0.143 61.172 61.300 0.025 0.000 1.402 107 I CB 0.175 38.190 38.000 0.025 0.000 1.399 107 I HN 0.627 nan 8.210 nan 0.000 0.535 108 D N 4.857 125.269 120.400 0.021 0.000 2.344 108 D HA 0.331 4.971 4.640 0.000 0.000 0.244 108 D C 0.330 176.644 176.300 0.023 0.000 1.134 108 D CA 0.120 54.135 54.000 0.025 0.000 0.930 108 D CB 1.502 42.311 40.800 0.015 0.000 1.175 108 D HN 0.594 nan 8.370 nan 0.000 0.437 109 T N -2.597 111.980 114.554 0.038 0.000 2.838 109 T HA 0.706 5.056 4.350 0.000 0.000 0.292 109 T C -0.801 173.939 174.700 0.067 0.000 1.113 109 T CA -0.960 61.166 62.100 0.043 0.000 1.008 109 T CB 2.866 71.765 68.868 0.051 0.000 1.259 109 T HN 0.477 nan 8.240 nan 0.000 0.520 110 K N 0.206 120.653 120.400 0.079 0.000 2.575 110 K HA 0.496 4.816 4.320 0.000 0.000 0.279 110 K C -1.571 175.111 176.600 0.137 0.000 0.969 110 K CA -0.658 55.709 56.287 0.134 0.000 0.868 110 K CB 2.145 34.702 32.500 0.095 0.000 1.457 110 K HN 0.881 nan 8.250 nan 0.000 0.426 111 E N 1.162 121.458 120.200 0.160 0.000 2.191 111 E HA 0.306 4.656 4.350 0.000 0.000 0.278 111 E C -1.626 175.083 176.600 0.182 0.000 0.972 111 E CA -0.764 55.720 56.400 0.141 0.000 0.804 111 E CB 1.083 30.837 29.700 0.089 0.000 1.110 111 E HN 0.518 nan 8.360 nan 0.000 0.394 112 Y N 3.800 124.139 120.300 0.065 0.000 2.376 112 Y HA 0.414 4.965 4.550 0.001 0.000 0.340 112 Y C -1.245 174.694 175.900 0.065 0.000 0.965 112 Y CA -0.626 57.520 58.100 0.076 0.000 1.078 112 Y CB 1.310 39.813 38.460 0.072 0.000 1.193 112 Y HN 0.514 nan 8.280 nan 0.000 0.452 113 N N 3.393 121.819 118.700 -0.458 0.000 2.296 113 N HA 0.529 5.269 4.740 0.000 0.000 0.294 113 N C -1.731 173.566 175.510 -0.355 0.000 1.033 113 N CA -0.869 52.039 53.050 -0.238 0.000 0.839 113 N CB 1.886 40.289 38.487 -0.141 0.000 1.395 113 N HN 0.567 nan 8.380 nan 0.000 0.479 114 S N 0.542 116.204 115.700 -0.062 0.000 2.532 114 S HA 0.585 5.055 4.470 0.000 0.000 0.299 114 S C -0.697 173.929 174.600 0.043 0.000 1.105 114 S CA -0.585 57.635 58.200 0.034 0.000 1.018 114 S CB 1.861 65.200 63.200 0.232 0.000 1.021 114 S HN 0.332 nan 8.310 nan 0.000 0.483 115 T N 3.211 117.787 114.554 0.036 0.000 2.876 115 T HA 0.646 4.996 4.350 0.000 0.000 0.289 115 T C -1.300 173.431 174.700 0.051 0.000 1.014 115 T CA -0.551 61.570 62.100 0.035 0.000 0.986 115 T CB 1.338 70.213 68.868 0.012 0.000 1.021 115 T HN 0.682 nan 8.240 nan 0.000 0.458 116 L N 2.927 124.188 121.223 0.063 0.000 2.381 116 L HA 0.760 5.100 4.340 0.000 0.000 0.274 116 L C -0.868 176.073 176.870 0.119 0.000 0.988 116 L CA 0.103 54.994 54.840 0.085 0.000 0.824 116 L CB 1.817 43.928 42.059 0.087 0.000 1.263 116 L HN 0.683 nan 8.230 nan 0.000 0.410 117 T N 4.714 119.341 114.554 0.121 0.000 2.916 117 T HA 0.714 5.064 4.350 0.000 0.000 0.298 117 T C -1.508 173.295 174.700 0.172 0.000 1.031 117 T CA -0.279 61.883 62.100 0.104 0.000 0.993 117 T CB 1.309 70.187 68.868 0.017 0.000 1.045 117 T HN 0.501 nan 8.240 nan 0.000 0.454 118 Y N -0.505 119.757 120.300 -0.062 0.000 2.597 118 Y HA 0.920 5.471 4.550 0.000 0.000 0.340 118 Y C -0.296 175.524 175.900 -0.133 0.000 1.097 118 Y CA -1.414 56.617 58.100 -0.116 0.000 1.037 118 Y CB 1.250 39.634 38.460 -0.127 0.000 1.305 118 Y HN 0.977 nan 8.280 nan 0.000 0.463 119 G N 0.676 109.364 108.800 -0.187 0.000 2.550 119 G HA2 0.620 4.581 3.960 0.000 0.000 0.293 119 G HA3 0.620 4.581 3.960 0.000 0.000 0.293 119 G C -2.554 172.138 174.900 -0.346 0.000 1.402 119 G CA -0.966 43.995 45.100 -0.231 0.000 0.784 119 G HN 0.503 nan 8.290 nan 0.000 0.482 120 F N 0.767 120.720 119.950 0.005 0.000 2.603 120 F HA 0.693 5.220 4.527 0.000 0.000 0.317 120 F C -0.101 175.701 175.800 0.004 0.000 1.066 120 F CA -0.797 57.214 58.000 0.017 0.000 0.941 120 F CB 2.880 41.895 39.000 0.024 0.000 1.291 120 F HN 0.635 nan 8.300 nan 0.000 0.472 121 N N 0.114 118.965 118.700 0.252 0.000 2.446 121 N HA 0.555 5.295 4.740 0.000 0.000 0.272 121 N C -1.185 174.386 175.510 0.101 0.000 1.127 121 N CA -0.670 52.457 53.050 0.128 0.000 0.896 121 N CB 1.821 40.355 38.487 0.077 0.000 1.658 121 N HN 0.752 nan 8.380 nan 0.000 0.483 122 G N -0.208 108.628 108.800 0.060 0.000 2.601 122 G HA2 0.567 4.528 3.960 0.000 0.000 0.317 122 G HA3 0.567 4.528 3.960 0.000 0.000 0.317 122 G C -0.999 173.919 174.900 0.030 0.000 1.246 122 G CA -0.638 44.486 45.100 0.039 0.000 1.012 122 G HN 0.733 nan 8.290 nan 0.000 0.494 123 N N -0.880 117.834 118.700 0.022 0.000 3.321 123 N HA 0.176 4.916 4.740 0.000 0.000 0.217 123 N C -1.414 174.104 175.510 0.013 0.000 1.405 123 N CA -0.324 52.736 53.050 0.017 0.000 0.799 123 N CB 1.252 39.751 38.487 0.021 0.000 1.619 123 N HN 0.308 nan 8.380 nan 0.000 0.648 124 V N 2.362 122.282 119.914 0.009 0.000 2.407 124 V HA 0.565 4.685 4.120 0.000 0.000 0.278 124 V C 0.504 176.602 176.094 0.006 0.000 1.037 124 V CA -0.003 62.301 62.300 0.007 0.000 0.900 124 V CB 1.269 33.094 31.823 0.004 0.000 0.983 124 V HN 0.595 nan 8.190 nan 0.000 0.459 125 T N 2.831 117.389 114.554 0.006 0.000 2.938 125 T HA 0.888 5.238 4.350 0.000 0.000 0.285 125 T C 0.158 174.860 174.700 0.004 0.000 1.028 125 T CA -0.391 61.712 62.100 0.005 0.000 1.005 125 T CB 1.952 70.823 68.868 0.006 0.000 1.157 125 T HN 1.079 nan 8.240 nan 0.000 0.550 126 G N 0.504 109.307 108.800 0.004 0.000 2.556 126 G HA2 0.552 4.512 3.960 0.000 0.000 0.294 126 G HA3 0.552 4.512 3.960 0.000 0.000 0.294 126 G C -2.181 172.720 174.900 0.003 0.000 1.516 126 G CA -0.865 44.237 45.100 0.003 0.000 0.824 126 G HN 0.798 nan 8.290 nan 0.000 0.535 127 D N -1.348 119.054 120.400 0.002 0.000 2.732 127 D HA 0.524 5.164 4.640 0.000 0.000 0.292 127 D C 0.700 177.001 176.300 0.002 0.000 1.135 127 D CA -0.217 53.784 54.000 0.002 0.000 1.071 127 D CB 0.867 41.668 40.800 0.002 0.000 1.457 127 D HN 0.347 nan 8.370 nan 0.000 0.547 128 D N -1.271 119.130 120.400 0.002 0.000 2.224 128 D HA -0.155 4.485 4.640 0.000 0.000 0.205 128 D C 1.700 178.001 176.300 0.001 0.000 0.965 128 D CA 1.861 55.862 54.000 0.001 0.000 0.852 128 D CB -1.268 39.533 40.800 0.001 0.000 0.947 128 D HN 0.511 nan 8.370 nan 0.000 0.494 129 T N -3.860 110.695 114.554 0.002 0.000 3.007 129 T HA 0.237 4.588 4.350 0.000 0.000 0.270 129 T C 1.836 176.537 174.700 0.002 0.000 1.107 129 T CA 1.063 63.164 62.100 0.002 0.000 1.118 129 T CB -0.282 68.587 68.868 0.002 0.000 0.889 129 T HN 0.482 nan 8.240 nan 0.000 0.506 130 G N 1.039 109.840 108.800 0.002 0.000 2.201 130 G HA2 -0.226 3.735 3.960 0.000 0.000 0.212 130 G HA3 -0.226 3.735 3.960 0.000 0.000 0.212 130 G C -0.007 174.894 174.900 0.002 0.000 0.994 130 G CA -0.015 45.086 45.100 0.001 0.000 0.644 130 G HN 0.824 nan 8.290 nan 0.000 0.508 131 K N 1.204 121.605 120.400 0.002 0.000 2.436 131 K HA 0.384 4.704 4.320 0.000 0.000 0.282 131 K C -0.052 176.550 176.600 0.003 0.000 1.044 131 K CA -0.133 56.155 56.287 0.002 0.000 1.028 131 K CB 0.043 32.545 32.500 0.003 0.000 0.919 131 K HN 0.071 nan 8.250 nan 0.000 0.474 132 I N 4.508 125.080 120.570 0.002 0.000 2.354 132 I HA 0.302 4.473 4.170 0.000 0.000 0.286 132 I C 0.607 176.726 176.117 0.003 0.000 1.007 132 I CA -0.321 60.981 61.300 0.003 0.000 1.167 132 I CB 0.761 38.762 38.000 0.002 0.000 1.320 132 I HN 0.789 nan 8.210 nan 0.000 0.458 133 G N 3.501 112.303 108.800 0.004 0.000 2.568 133 G HA2 0.842 4.802 3.960 0.000 0.000 0.313 133 G HA3 0.842 4.802 3.960 0.000 0.000 0.313 133 G C -0.625 174.279 174.900 0.006 0.000 1.227 133 G CA -0.728 44.375 45.100 0.005 0.000 0.979 133 G HN 0.746 nan 8.290 nan 0.000 0.486 134 G N -1.645 107.159 108.800 0.007 0.000 2.708 134 G HA2 0.711 4.672 3.960 0.000 0.000 0.289 134 G HA3 0.711 4.672 3.960 0.000 0.000 0.289 134 G C -2.173 172.735 174.900 0.013 0.000 1.416 134 G CA -0.619 44.487 45.100 0.009 0.000 0.829 134 G HN 1.272 nan 8.290 nan 0.000 0.480 135 L N -0.461 120.772 121.223 0.017 0.000 2.549 135 L HA 0.749 5.090 4.340 0.000 0.000 0.259 135 L C -1.643 175.248 176.870 0.034 0.000 0.934 135 L CA -0.676 54.179 54.840 0.025 0.000 0.865 135 L CB 1.877 43.951 42.059 0.025 0.000 1.352 135 L HN 0.530 nan 8.230 nan 0.000 0.410 136 I N 4.065 124.663 120.570 0.046 0.000 2.500 136 I HA 0.715 4.885 4.170 0.000 0.000 0.286 136 I C 0.137 176.319 176.117 0.110 0.000 1.063 136 I CA -0.418 60.924 61.300 0.071 0.000 1.062 136 I CB 1.963 39.990 38.000 0.045 0.000 1.223 136 I HN 0.774 nan 8.210 nan 0.000 0.435 137 G N 3.969 112.858 108.800 0.149 0.000 2.569 137 G HA2 0.897 4.857 3.960 0.000 0.000 0.300 137 G HA3 0.897 4.857 3.960 0.000 0.000 0.300 137 G C -1.573 173.450 174.900 0.206 0.000 1.269 137 G CA -0.632 44.554 45.100 0.144 0.000 0.959 137 G HN 0.729 nan 8.290 nan 0.000 0.478 138 A N 0.254 123.117 122.820 0.072 0.000 2.515 138 A HA 0.915 5.236 4.320 0.000 0.000 0.296 138 A C -0.871 176.625 177.584 -0.147 0.000 1.094 138 A CA -0.807 51.123 52.037 -0.179 0.000 0.718 138 A CB 2.010 20.875 19.000 -0.224 0.000 1.307 138 A HN 1.491 nan 8.150 nan 0.000 0.408 139 N N -1.380 117.194 118.700 -0.210 0.000 2.636 139 N HA 0.556 5.296 4.740 0.000 0.000 0.261 139 N C -1.784 173.686 175.510 -0.068 0.000 1.195 139 N CA -0.589 52.401 53.050 -0.101 0.000 0.902 139 N CB 1.670 40.121 38.487 -0.061 0.000 1.627 139 N HN 0.491 nan 8.380 nan 0.000 0.491 140 V N 0.138 120.036 119.914 -0.028 0.000 2.760 140 V HA 0.879 4.999 4.120 0.000 0.000 0.309 140 V C -0.790 175.312 176.094 0.013 0.000 1.077 140 V CA -0.627 61.680 62.300 0.013 0.000 0.910 140 V CB 1.687 33.501 31.823 -0.015 0.000 1.008 140 V HN 1.044 nan 8.190 nan 0.000 0.424 141 S N 4.488 120.207 115.700 0.032 0.000 2.540 141 S HA 0.846 5.316 4.470 0.000 0.000 0.275 141 S C -1.217 173.406 174.600 0.037 0.000 1.123 141 S CA -0.707 57.508 58.200 0.025 0.000 0.907 141 S CB 1.878 65.087 63.200 0.016 0.000 1.081 141 S HN 0.528 nan 8.310 nan 0.000 0.476 142 I N 1.826 122.419 120.570 0.038 0.000 2.498 142 I HA 0.724 4.895 4.170 0.000 0.000 0.290 142 I C 0.316 176.475 176.117 0.069 0.000 1.032 142 I CA -0.659 60.672 61.300 0.051 0.000 1.073 142 I CB 2.200 40.228 38.000 0.047 0.000 1.251 142 I HN 0.962 nan 8.210 nan 0.000 0.426 143 G N 4.456 113.301 108.800 0.075 0.000 2.667 143 G HA2 0.653 4.613 3.960 0.000 0.000 0.298 143 G HA3 0.653 4.613 3.960 0.000 0.000 0.298 143 G C -1.604 173.361 174.900 0.108 0.000 1.377 143 G CA -0.356 44.796 45.100 0.086 0.000 0.964 143 G HN 0.713 nan 8.290 nan 0.000 0.493 144 H N -1.008 118.015 119.070 -0.078 0.000 2.768 144 H HA 0.779 5.335 4.556 0.000 0.000 0.371 144 H C -1.453 173.733 175.328 -0.237 0.000 1.151 144 H CA -0.894 55.023 56.048 -0.217 0.000 1.165 144 H CB 1.849 31.510 29.762 -0.169 0.000 1.722 144 H HN 0.332 nan 8.280 nan 0.000 0.543 145 T N 3.415 117.725 114.554 -0.407 0.000 2.861 145 T HA 0.344 4.694 4.350 0.000 0.000 0.287 145 T C -0.572 173.961 174.700 -0.278 0.000 1.003 145 T CA -0.679 61.228 62.100 -0.322 0.000 0.977 145 T CB 1.593 70.340 68.868 -0.202 0.000 0.996 145 T HN 0.489 nan 8.240 nan 0.000 0.448 146 L N 3.570 124.721 121.223 -0.119 0.000 2.307 146 L HA 0.661 5.001 4.340 0.000 0.000 0.284 146 L C -0.826 176.106 176.870 0.102 0.000 1.023 146 L CA -0.168 54.717 54.840 0.074 0.000 0.810 146 L CB 0.728 42.905 42.059 0.196 0.000 1.231 146 L HN 0.497 nan 8.230 nan 0.000 0.423 147 K N 5.581 126.076 120.400 0.158 0.000 2.397 147 K HA 0.660 4.981 4.320 0.000 0.000 0.253 147 K C -1.923 174.806 176.600 0.215 0.000 0.932 147 K CA -0.654 55.673 56.287 0.068 0.000 0.795 147 K CB 2.302 34.807 32.500 0.009 0.000 1.159 147 K HN 0.613 nan 8.250 nan 0.000 0.424 148 Y N -2.486 117.813 120.300 -0.001 0.000 2.573 148 Y HA 0.368 4.918 4.550 0.000 0.000 0.328 148 Y C -1.218 174.681 175.900 -0.003 0.000 1.170 148 Y CA -1.424 56.680 58.100 0.006 0.000 1.078 148 Y CB 0.291 38.759 38.460 0.014 0.000 1.341 148 Y HN 0.149 nan 8.280 nan 0.000 0.459 149 V N 3.006 122.978 119.914 0.097 0.000 2.607 149 V HA 0.372 4.492 4.120 0.000 0.000 0.289 149 V C -0.484 175.664 176.094 0.089 0.000 1.053 149 V CA -0.414 61.904 62.300 0.031 0.000 0.996 149 V CB 1.334 33.181 31.823 0.041 0.000 0.995 149 V HN 0.812 nan 8.190 nan 0.000 0.476 150 Q N 5.243 125.059 119.800 0.026 0.000 2.347 150 Q HA 0.391 4.732 4.340 0.000 0.000 0.265 150 Q C -2.490 173.515 176.000 0.008 0.000 1.024 150 Q CA -1.539 54.289 55.803 0.041 0.000 0.731 150 Q CB 2.319 31.068 28.738 0.019 0.000 1.245 150 Q HN 0.599 nan 8.270 nan 0.000 0.472 151 P HA 0.086 nan 4.420 nan 0.000 0.274 151 P C -0.339 176.958 177.300 -0.005 0.000 1.231 151 P CA -0.245 62.878 63.100 0.038 0.000 0.790 151 P CB 1.275 33.019 31.700 0.072 0.000 0.951 152 D N 0.071 120.501 120.400 0.049 0.000 2.144 152 D HA -0.022 4.618 4.640 0.000 0.000 0.199 152 D C 0.197 176.392 176.300 -0.175 0.000 0.984 152 D CA 1.574 55.560 54.000 -0.024 0.000 0.834 152 D CB -0.198 40.743 40.800 0.235 0.000 0.955 152 D HN 0.311 nan 8.370 nan 0.000 0.465 153 F N -0.258 119.671 119.950 -0.036 0.000 2.576 153 F HA 0.391 4.918 4.527 0.000 0.000 0.313 153 F C 0.303 176.105 175.800 0.004 0.000 1.078 153 F CA -1.000 57.002 58.000 0.003 0.000 0.921 153 F CB 1.777 40.831 39.000 0.091 0.000 1.232 153 F HN -0.556 nan 8.300 nan 0.000 0.459 154 K N 0.872 121.379 120.400 0.178 0.000 2.164 154 K HA 0.600 4.920 4.320 0.000 0.000 0.258 154 K C -0.924 175.754 176.600 0.130 0.000 0.951 154 K CA -0.767 55.590 56.287 0.117 0.000 0.844 154 K CB 1.814 34.351 32.500 0.062 0.000 1.099 154 K HN 0.512 nan 8.250 nan 0.000 0.435 155 T N 3.349 117.970 114.554 0.113 0.000 2.756 155 T HA 0.444 4.794 4.350 0.000 0.000 0.290 155 T C -0.153 174.605 174.700 0.097 0.000 0.985 155 T CA -0.481 61.691 62.100 0.119 0.000 0.955 155 T CB 0.126 69.094 68.868 0.167 0.000 0.930 155 T HN 0.326 nan 8.240 nan 0.000 0.451 156 I N 3.555 124.169 120.570 0.074 0.000 2.509 156 I HA 0.400 4.570 4.170 0.000 0.000 0.293 156 I C -0.572 175.506 176.117 -0.065 0.000 1.020 156 I CA -1.230 60.078 61.300 0.013 0.000 1.088 156 I CB 2.081 40.074 38.000 -0.011 0.000 1.267 156 I HN 0.375 nan 8.210 nan 0.000 0.430 157 L N 6.705 127.831 121.223 -0.162 0.000 2.278 157 L HA 0.312 4.653 4.340 0.000 0.000 0.287 157 L C 0.121 176.733 176.870 -0.429 0.000 1.072 157 L CA 0.276 54.822 54.840 -0.489 0.000 0.819 157 L CB 0.200 41.999 42.059 -0.433 0.000 1.176 157 L HN 0.490 nan 8.230 nan 0.000 0.435 158 E N 3.051 122.958 120.200 -0.489 0.000 2.373 158 E HA 0.101 4.451 4.350 0.000 0.000 0.267 158 E C -0.007 176.369 176.600 -0.373 0.000 1.032 158 E CA -0.349 55.849 56.400 -0.337 0.000 0.889 158 E CB 0.431 29.963 29.700 -0.279 0.000 0.984 158 E HN 0.658 nan 8.360 nan 0.000 0.425 159 S N 4.591 120.139 115.700 -0.253 0.000 2.887 159 S HA -0.002 4.468 4.470 0.000 0.000 0.337 159 S C -1.633 172.810 174.600 -0.262 0.000 1.209 159 S CA -0.689 57.375 58.200 -0.227 0.000 1.186 159 S CB -0.541 62.574 63.200 -0.140 0.000 0.925 159 S HN 0.381 nan 8.310 nan 0.000 0.522 160 P HA 0.381 nan 4.420 nan 0.000 0.278 160 P C -0.072 177.141 177.300 -0.145 0.000 1.258 160 P CA -0.454 62.449 63.100 -0.330 0.000 0.811 160 P CB 1.188 32.511 31.700 -0.630 0.000 1.063 161 T N -3.076 111.429 114.554 -0.081 0.000 2.693 161 T HA 0.300 4.650 4.350 0.000 0.000 0.278 161 T C 0.609 175.327 174.700 0.030 0.000 0.994 161 T CA -0.468 61.622 62.100 -0.017 0.000 1.033 161 T CB 0.618 69.473 68.868 -0.021 0.000 1.342 161 T HN 0.402 nan 8.240 nan 0.000 0.538 162 D N -0.585 119.838 120.400 0.038 0.000 2.349 162 D HA 0.100 4.740 4.640 0.000 0.000 0.224 162 D C 0.995 177.329 176.300 0.056 0.000 1.029 162 D CA 0.148 54.183 54.000 0.057 0.000 0.879 162 D CB 0.121 40.947 40.800 0.043 0.000 0.906 162 D HN 0.355 nan 8.370 nan 0.000 0.528 163 K N -0.056 120.369 120.400 0.041 0.000 2.474 163 K HA 0.131 4.451 4.320 0.000 0.000 0.204 163 K C 0.614 177.238 176.600 0.040 0.000 1.220 163 K CA 0.288 56.602 56.287 0.045 0.000 0.966 163 K CB 1.480 34.000 32.500 0.034 0.000 1.049 163 K HN 0.382 nan 8.250 nan 0.000 0.554 164 K N -0.129 120.277 120.400 0.010 0.000 2.477 164 K HA 0.616 4.936 4.320 0.000 0.000 0.255 164 K C -1.136 175.411 176.600 -0.089 0.000 0.952 164 K CA -0.842 55.436 56.287 -0.016 0.000 0.826 164 K CB 2.685 35.169 32.500 -0.026 0.000 1.331 164 K HN -0.195 nan 8.250 nan 0.000 0.437 165 V N -0.090 119.748 119.914 -0.126 0.000 3.120 165 V HA 0.858 4.978 4.120 0.000 0.000 0.303 165 V C -1.377 174.504 176.094 -0.354 0.000 1.238 165 V CA 0.183 62.281 62.300 -0.336 0.000 1.008 165 V CB 2.180 33.799 31.823 -0.339 0.000 1.064 165 V HN 1.169 nan 8.190 nan 0.000 0.434 166 G N 3.332 111.744 108.800 -0.648 0.000 2.601 166 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 166 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 166 G C -2.154 172.322 174.900 -0.706 0.000 1.456 166 G CA -0.531 44.307 45.100 -0.437 0.000 0.804 166 G HN 0.707 nan 8.290 nan 0.000 0.499 167 W N 0.602 121.716 121.300 -0.311 0.000 2.936 167 W HA 0.571 5.231 4.660 0.000 0.000 0.338 167 W C -0.401 175.985 176.519 -0.222 0.000 1.121 167 W CA -0.840 56.246 57.345 -0.433 0.000 1.209 167 W CB 2.722 31.523 29.460 -1.098 0.000 1.420 167 W HN 0.688 nan 8.180 nan 0.000 0.516 168 K N 0.394 120.824 120.400 0.051 0.000 2.443 168 K HA 0.668 4.988 4.320 0.000 0.000 0.252 168 K C -1.469 175.187 176.600 0.094 0.000 0.933 168 K CA -0.837 55.498 56.287 0.080 0.000 0.792 168 K CB 2.166 34.690 32.500 0.040 0.000 1.185 168 K HN 0.137 nan 8.250 nan 0.000 0.425 169 V N 5.227 125.208 119.914 0.111 0.000 2.293 169 V HA 0.313 4.433 4.120 0.000 0.000 0.275 169 V C -0.024 176.260 176.094 0.316 0.000 1.021 169 V CA -0.697 61.654 62.300 0.085 0.000 0.815 169 V CB 0.405 32.005 31.823 -0.371 0.000 1.025 169 V HN 0.810 nan 8.190 nan 0.000 0.448 170 I N 1.347 122.098 120.570 0.302 0.000 2.525 170 I HA 0.627 4.798 4.170 0.000 0.000 0.301 170 I C -0.241 175.989 176.117 0.188 0.000 0.992 170 I CA -0.774 60.699 61.300 0.288 0.000 1.162 170 I CB 1.523 39.605 38.000 0.137 0.000 1.332 170 I HN 0.460 nan 8.210 nan 0.000 0.458 171 F N 5.340 125.204 119.950 -0.144 0.000 2.578 171 F HA 0.101 4.628 4.527 0.000 0.000 0.376 171 F C 0.841 176.503 175.800 -0.230 0.000 1.085 171 F CA 0.509 58.135 58.000 -0.623 0.000 1.260 171 F CB 0.511 39.395 39.000 -0.194 0.000 1.095 171 F HN 0.773 nan 8.300 nan 0.000 0.573 172 N N 3.027 121.117 118.700 -1.017 0.000 2.531 172 N HA 0.153 4.893 4.740 0.000 0.000 0.223 172 N C -1.188 173.878 175.510 -0.740 0.000 1.023 172 N CA 0.840 53.547 53.050 -0.572 0.000 1.124 172 N CB 0.118 38.402 38.487 -0.339 0.000 1.427 172 N HN 0.788 nan 8.380 nan 0.000 0.558 173 N N -1.030 117.131 118.700 -0.899 0.000 3.046 173 N HA 0.341 5.081 4.740 0.000 0.000 0.243 173 N C -1.635 173.638 175.510 -0.395 0.000 1.452 173 N CA -0.724 52.013 53.050 -0.522 0.000 0.882 173 N CB 1.587 39.982 38.487 -0.153 0.000 1.425 173 N HN 0.220 nan 8.380 nan 0.000 0.517 174 M N 0.566 120.140 119.600 -0.043 0.000 2.471 174 M HA 0.448 4.928 4.480 0.000 0.000 0.284 174 M C -1.803 174.534 176.300 0.062 0.000 1.203 174 M CA -0.834 54.496 55.300 0.050 0.000 0.915 174 M CB 2.089 34.831 32.600 0.237 0.000 1.734 174 M HN 0.410 nan 8.290 nan 0.000 0.485 175 V N 3.715 123.660 119.914 0.051 0.000 2.614 175 V HA 0.270 4.390 4.120 0.000 0.000 0.291 175 V C -0.021 176.151 176.094 0.130 0.000 1.049 175 V CA -0.335 61.996 62.300 0.052 0.000 1.038 175 V CB 1.087 32.928 31.823 0.030 0.000 0.980 175 V HN 0.767 nan 8.190 nan 0.000 0.481 176 N N 4.038 122.862 118.700 0.208 0.000 2.564 176 N HA 0.219 4.960 4.740 0.000 0.000 0.248 176 N C -0.084 175.613 175.510 0.311 0.000 0.986 176 N CA -0.410 52.785 53.050 0.242 0.000 0.921 176 N CB 0.868 39.523 38.487 0.280 0.000 1.136 176 N HN 0.737 nan 8.380 nan 0.000 0.509 177 Q N 2.673 122.614 119.800 0.235 0.000 2.439 177 Q HA -0.297 4.043 4.340 0.000 0.000 0.325 177 Q C -0.466 175.719 176.000 0.309 0.000 1.372 177 Q CA 0.950 56.912 55.803 0.264 0.000 0.909 177 Q CB -1.751 27.161 28.738 0.291 0.000 1.167 177 Q HN 0.895 nan 8.270 nan 0.000 0.418 178 N N -3.873 114.914 118.700 0.144 0.000 2.909 178 N HA -0.220 4.521 4.740 0.000 0.000 0.242 178 N C -0.632 174.810 175.510 -0.112 0.000 0.975 178 N CA 1.224 54.257 53.050 -0.029 0.000 0.921 178 N CB -0.661 37.742 38.487 -0.140 0.000 1.112 178 N HN 0.528 nan 8.380 nan 0.000 0.581 179 W N 0.371 121.652 121.300 -0.032 0.000 2.630 179 W HA 0.712 5.372 4.660 0.000 0.000 0.365 179 W C 1.356 177.708 176.519 -0.279 0.000 1.270 179 W CA 0.814 58.109 57.345 -0.082 0.000 1.291 179 W CB -0.140 29.350 29.460 0.051 0.000 1.440 179 W HN 0.152 nan 8.180 nan 0.000 0.652 180 G N 0.351 108.973 108.800 -0.297 0.000 2.509 180 G HA2 -0.225 3.735 3.960 0.000 0.000 0.259 180 G HA3 -0.225 3.735 3.960 0.000 0.000 0.259 180 G C -2.372 172.320 174.900 -0.347 0.000 1.169 180 G CA -0.756 43.882 45.100 -0.770 0.000 0.953 180 G HN 0.449 nan 8.290 nan 0.000 0.563 181 P HA 0.562 nan 4.420 nan 0.000 0.270 181 P C -0.801 176.282 177.300 -0.362 0.000 1.223 181 P CA 0.049 62.990 63.100 -0.266 0.000 0.785 181 P CB 0.153 31.778 31.700 -0.125 0.000 0.923 182 Y N 0.124 120.430 120.300 0.010 0.000 2.549 182 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 182 Y C 0.616 176.555 175.900 0.066 0.000 1.053 182 Y CA -0.424 57.681 58.100 0.009 0.000 1.105 182 Y CB 1.391 39.806 38.460 -0.075 0.000 1.258 182 Y HN 0.420 nan 8.280 nan 0.000 0.478 183 D N -1.509 119.066 120.400 0.291 0.000 2.781 183 D HA 0.330 4.970 4.640 0.000 0.000 0.295 183 D C 0.249 176.728 176.300 0.299 0.000 1.143 183 D CA -0.869 53.346 54.000 0.359 0.000 1.076 183 D CB 0.666 41.619 40.800 0.254 0.000 1.444 183 D HN 0.367 nan 8.370 nan 0.000 0.567 184 R N -0.656 120.060 120.500 0.360 0.000 2.293 184 R HA -0.002 4.339 4.340 0.000 0.000 0.219 184 R C -0.095 176.359 176.300 0.256 0.000 1.091 184 R CA 1.024 57.313 56.100 0.314 0.000 1.004 184 R CB -0.122 30.379 30.300 0.335 0.000 0.865 184 R HN 0.446 nan 8.270 nan 0.000 0.469 185 D N -0.431 120.108 120.400 0.233 0.000 2.433 185 D HA 0.072 4.712 4.640 0.000 0.000 0.211 185 D C -0.179 176.282 176.300 0.269 0.000 1.114 185 D CA 0.110 54.237 54.000 0.212 0.000 0.837 185 D CB 0.549 41.441 40.800 0.154 0.000 0.984 185 D HN -0.115 nan 8.370 nan 0.000 0.505 186 S N 1.061 116.932 115.700 0.285 0.000 2.563 186 S HA 0.009 4.479 4.470 0.000 0.000 0.294 186 S C -0.407 174.432 174.600 0.398 0.000 1.279 186 S CA 0.135 58.526 58.200 0.318 0.000 1.069 186 S CB 0.758 64.167 63.200 0.347 0.000 0.828 186 S HN 0.306 nan 8.310 nan 0.000 0.497 187 W N 4.925 126.306 121.300 0.135 0.000 3.405 187 W HA 0.282 4.942 4.660 0.001 0.000 0.329 187 W C -1.491 175.095 176.519 0.112 0.000 1.142 187 W CA -0.604 56.806 57.345 0.108 0.000 1.235 187 W CB 1.292 30.803 29.460 0.086 0.000 1.341 187 W HN 0.583 nan 8.180 nan 0.000 0.481 188 N N 7.342 125.730 118.700 -0.520 0.000 2.342 188 N HA 0.300 5.040 4.740 0.000 0.000 0.293 188 N C -1.559 173.614 175.510 -0.562 0.000 1.026 188 N CA -1.700 51.171 53.050 -0.298 0.000 0.857 188 N CB 3.009 41.434 38.487 -0.103 0.000 1.256 188 N HN 0.118 nan 8.380 nan 0.000 0.484 189 P HA -0.118 nan 4.420 nan 0.000 0.219 189 P C 1.139 178.316 177.300 -0.206 0.000 1.146 189 P CA 0.972 64.028 63.100 -0.073 0.000 0.808 189 P CB 0.657 32.386 31.700 0.048 0.000 0.779 190 V N -2.011 117.727 119.914 -0.293 0.000 2.575 190 V HA -0.073 4.047 4.120 0.000 0.000 0.242 190 V C 2.010 177.659 176.094 -0.740 0.000 1.045 190 V CA 1.446 63.435 62.300 -0.519 0.000 1.065 190 V CB -1.141 30.291 31.823 -0.651 0.000 0.717 190 V HN -0.037 nan 8.190 nan 0.000 0.467 191 Y N 0.300 120.402 120.300 -0.331 0.000 2.467 191 Y HA 0.560 5.110 4.550 0.000 0.000 0.250 191 Y C 1.679 177.287 175.900 -0.488 0.000 1.155 191 Y CA 0.295 58.192 58.100 -0.338 0.000 1.249 191 Y CB 0.095 38.395 38.460 -0.268 0.000 1.146 191 Y HN 0.301 nan 8.280 nan 0.000 0.524 192 G N 1.354 109.688 108.800 -0.776 0.000 2.556 192 G HA2 -0.358 3.602 3.960 0.000 0.000 0.283 192 G HA3 -0.358 3.602 3.960 0.000 0.000 0.283 192 G C -0.259 174.195 174.900 -0.743 0.000 1.177 192 G CA 0.031 44.216 45.100 -1.524 0.000 0.978 192 G HN 0.343 nan 8.290 nan 0.000 0.554 193 N N 1.693 120.249 118.700 -0.240 0.000 2.439 193 N HA 0.350 5.090 4.740 0.000 0.000 0.249 193 N C 0.935 176.437 175.510 -0.014 0.000 1.003 193 N CA 0.032 53.105 53.050 0.037 0.000 0.942 193 N CB 1.068 39.752 38.487 0.329 0.000 1.115 193 N HN 0.623 nan 8.380 nan 0.000 0.505 194 Q N 3.569 123.150 119.800 -0.365 0.000 2.280 194 Q HA 0.127 4.467 4.340 0.000 0.000 0.202 194 Q C 1.676 177.242 176.000 -0.723 0.000 0.903 194 Q CA -0.266 55.218 55.803 -0.532 0.000 0.948 194 Q CB 0.616 28.863 28.738 -0.820 0.000 1.058 194 Q HN 0.639 nan 8.270 nan 0.000 0.493 195 L N -0.140 120.676 121.223 -0.679 0.000 1.997 195 L HA -0.251 4.089 4.340 0.000 0.000 0.227 195 L C 0.679 176.903 176.870 -1.077 0.000 1.087 195 L CA 1.788 56.067 54.840 -0.934 0.000 0.797 195 L CB -0.012 41.303 42.059 -1.240 0.000 0.902 195 L HN 0.325 nan 8.230 nan 0.000 0.441 196 F N -1.497 117.963 119.950 -0.817 0.000 2.772 196 F HA 0.284 4.811 4.527 0.000 0.000 0.302 196 F C 0.658 176.429 175.800 -0.049 0.000 1.136 196 F CA -0.320 57.423 58.000 -0.429 0.000 1.322 196 F CB -0.109 38.582 39.000 -0.515 0.000 0.967 196 F HN 0.005 nan 8.300 nan 0.000 0.513 197 M N 1.554 121.174 119.600 0.034 0.000 2.143 197 M HA 0.124 4.604 4.480 0.000 0.000 0.348 197 M C 1.390 177.632 176.300 -0.097 0.000 1.375 197 M CA 0.102 55.394 55.300 -0.013 0.000 1.124 197 M CB 0.962 33.515 32.600 -0.078 0.000 1.669 197 M HN 0.264 nan 8.290 nan 0.000 0.469 198 K N 2.944 123.270 120.400 -0.123 0.000 1.991 198 K HA -0.016 4.304 4.320 0.000 0.000 0.207 198 K C 0.295 176.821 176.600 -0.124 0.000 1.045 198 K CA 1.624 57.856 56.287 -0.092 0.000 0.937 198 K CB 0.177 32.626 32.500 -0.087 0.000 0.720 198 K HN 0.825 nan 8.250 nan 0.000 0.438 199 T N -2.388 112.064 114.554 -0.169 0.000 2.907 199 T HA 0.400 4.751 4.350 0.000 0.000 0.292 199 T C 0.467 175.165 174.700 -0.003 0.000 1.043 199 T CA -0.994 61.058 62.100 -0.082 0.000 1.003 199 T CB 2.054 70.925 68.868 0.006 0.000 1.084 199 T HN 0.129 nan 8.240 nan 0.000 0.483 200 R N 0.658 121.180 120.500 0.038 0.000 2.173 200 R HA 0.214 4.554 4.340 0.000 0.000 0.208 200 R C 0.805 177.393 176.300 0.480 0.000 1.035 200 R CA 0.402 56.598 56.100 0.159 0.000 1.004 200 R CB 0.069 30.241 30.300 -0.214 0.000 0.917 200 R HN 0.568 nan 8.270 nan 0.000 0.462 201 N N -0.056 118.898 118.700 0.423 0.000 2.143 201 N HA 0.054 4.794 4.740 0.000 0.000 0.229 201 N C 0.292 176.059 175.510 0.429 0.000 1.294 201 N CA 0.072 53.395 53.050 0.455 0.000 0.883 201 N CB 1.317 39.965 38.487 0.269 0.000 1.148 201 N HN 0.074 nan 8.380 nan 0.000 0.511 202 G N 0.505 109.569 108.800 0.440 0.000 2.670 202 G HA2 0.030 3.991 3.960 0.000 0.000 0.233 202 G HA3 0.030 3.991 3.960 0.000 0.000 0.233 202 G C 0.527 175.560 174.900 0.222 0.000 1.251 202 G CA 0.057 45.331 45.100 0.289 0.000 0.849 202 G HN 0.097 nan 8.290 nan 0.000 0.588 203 S N 0.587 116.310 115.700 0.038 0.000 2.557 203 S HA 0.110 4.580 4.470 0.000 0.000 0.223 203 S C 0.880 175.439 174.600 -0.068 0.000 0.969 203 S CA -0.181 57.939 58.200 -0.132 0.000 0.927 203 S CB -0.133 62.985 63.200 -0.136 0.000 0.806 203 S HN 0.615 nan 8.310 nan 0.000 0.489 204 M N 0.757 120.381 119.600 0.040 0.000 2.012 204 M HA 0.423 4.903 4.480 0.000 0.000 0.248 204 M C 0.110 176.457 176.300 0.078 0.000 1.238 204 M CA -0.503 54.810 55.300 0.023 0.000 0.980 204 M CB -0.231 32.369 32.600 -0.000 0.000 1.346 204 M HN -0.278 nan 8.290 nan 0.000 0.511 205 K N 0.177 120.597 120.400 0.034 0.000 2.319 205 K HA 0.347 4.668 4.320 0.000 0.000 0.265 205 K C 1.146 177.756 176.600 0.016 0.000 1.000 205 K CA 0.224 56.548 56.287 0.061 0.000 0.943 205 K CB 0.450 32.966 32.500 0.028 0.000 0.950 205 K HN 0.790 nan 8.250 nan 0.000 0.485 206 A N 2.443 125.325 122.820 0.103 0.000 1.917 206 A HA -0.238 4.082 4.320 0.000 0.000 0.219 206 A C 2.138 179.551 177.584 -0.285 0.000 1.182 206 A CA 2.275 54.203 52.037 -0.181 0.000 0.633 206 A CB -0.757 18.323 19.000 0.134 0.000 0.819 206 A HN 0.837 nan 8.150 nan 0.000 0.448 207 A N -0.892 121.914 122.820 -0.023 0.000 2.178 207 A HA -0.076 4.245 4.320 0.000 0.000 0.218 207 A C 1.226 178.867 177.584 0.095 0.000 1.157 207 A CA 1.649 53.759 52.037 0.121 0.000 0.689 207 A CB -0.303 18.754 19.000 0.095 0.000 0.787 207 A HN 0.439 nan 8.150 nan 0.000 0.465 208 D N -1.399 118.968 120.400 -0.054 0.000 2.398 208 D HA 0.048 4.689 4.640 0.000 0.000 0.210 208 D C 0.600 176.802 176.300 -0.163 0.000 1.094 208 D CA 0.131 54.102 54.000 -0.049 0.000 0.839 208 D CB -0.016 40.762 40.800 -0.036 0.000 0.963 208 D HN 0.372 nan 8.370 nan 0.000 0.506 209 N N -0.088 118.359 118.700 -0.422 0.000 2.273 209 N HA 0.088 4.828 4.740 0.000 0.000 0.231 209 N C -0.939 174.238 175.510 -0.554 0.000 1.134 209 N CA -0.140 52.544 53.050 -0.611 0.000 0.856 209 N CB -0.048 37.720 38.487 -1.198 0.000 1.068 209 N HN -0.109 nan 8.380 nan 0.000 0.510 210 F N 0.058 119.949 119.950 -0.098 0.000 2.425 210 F HA 0.364 4.891 4.527 0.000 0.000 0.331 210 F C 0.493 176.334 175.800 0.070 0.000 1.085 210 F CA -1.345 56.667 58.000 0.020 0.000 1.028 210 F CB 0.856 39.873 39.000 0.029 0.000 1.177 210 F HN -0.129 nan 8.300 nan 0.000 0.487 211 L N 2.734 124.163 121.223 0.344 0.000 2.543 211 L HA -0.016 4.324 4.340 0.000 0.000 0.285 211 L C 0.205 177.206 176.870 0.218 0.000 1.236 211 L CA 0.160 55.145 54.840 0.241 0.000 0.871 211 L CB -0.077 42.148 42.059 0.277 0.000 1.121 211 L HN 0.494 nan 8.230 nan 0.000 0.501 212 D N 6.756 127.228 120.400 0.119 0.000 2.417 212 D HA 0.048 4.689 4.640 0.000 0.000 0.250 212 D C -1.644 174.645 176.300 -0.019 0.000 1.166 212 D CA -1.646 52.397 54.000 0.072 0.000 0.881 212 D CB 1.224 42.053 40.800 0.049 0.000 1.164 212 D HN 0.415 nan 8.370 nan 0.000 0.467 213 P HA -0.158 nan 4.420 nan 0.000 0.219 213 P C 0.621 177.826 177.300 -0.159 0.000 1.146 213 P CA 0.764 63.667 63.100 -0.328 0.000 0.808 213 P CB 0.365 31.886 31.700 -0.299 0.000 0.779 214 N N 0.192 118.855 118.700 -0.063 0.000 2.459 214 N HA -0.067 4.674 4.740 0.000 0.000 0.181 214 N C 1.279 176.785 175.510 -0.006 0.000 1.046 214 N CA 0.867 53.902 53.050 -0.025 0.000 0.904 214 N CB -0.236 38.248 38.487 -0.005 0.000 0.964 214 N HN 0.361 nan 8.380 nan 0.000 0.444 215 K N -0.191 120.208 120.400 -0.001 0.000 2.372 215 K HA 0.317 4.638 4.320 0.000 0.000 0.200 215 K C 0.125 176.754 176.600 0.049 0.000 1.022 215 K CA -0.207 56.099 56.287 0.032 0.000 1.125 215 K CB 0.932 33.462 32.500 0.051 0.000 0.855 215 K HN 0.028 nan 8.250 nan 0.000 0.524 216 A N 0.596 123.425 122.820 0.015 0.000 2.389 216 A HA 0.416 4.736 4.320 0.000 0.000 0.293 216 A C -0.468 177.164 177.584 0.081 0.000 1.186 216 A CA -0.584 51.489 52.037 0.060 0.000 0.828 216 A CB 1.234 20.219 19.000 -0.024 0.000 1.369 216 A HN 0.034 nan 8.150 nan 0.000 0.446 217 S N -0.001 115.815 115.700 0.193 0.000 2.544 217 S HA 0.102 4.572 4.470 0.000 0.000 0.290 217 S C 1.218 175.915 174.600 0.162 0.000 1.276 217 S CA 0.265 58.612 58.200 0.245 0.000 1.075 217 S CB 0.073 63.573 63.200 0.500 0.000 0.849 217 S HN 0.686 nan 8.310 nan 0.000 0.494 218 S N 4.607 120.369 115.700 0.103 0.000 2.419 218 S HA -0.102 4.368 4.470 0.000 0.000 0.235 218 S C 1.606 176.247 174.600 0.068 0.000 1.019 218 S CA 1.020 59.251 58.200 0.053 0.000 0.982 218 S CB -0.343 62.873 63.200 0.027 0.000 0.789 218 S HN 0.684 nan 8.310 nan 0.000 0.490 219 L N 1.133 122.406 121.223 0.083 0.000 2.201 219 L HA 0.023 4.363 4.340 0.000 0.000 0.212 219 L C 1.965 179.015 176.870 0.299 0.000 1.105 219 L CA 1.098 55.963 54.840 0.041 0.000 0.775 219 L CB -0.733 41.144 42.059 -0.303 0.000 0.913 219 L HN 0.306 nan 8.230 nan 0.000 0.440 220 L N -1.471 119.963 121.223 0.353 0.000 2.083 220 L HA -0.202 4.139 4.340 0.000 0.000 0.209 220 L C 2.364 179.406 176.870 0.287 0.000 1.083 220 L CA 1.521 56.603 54.840 0.405 0.000 0.752 220 L CB -0.504 41.697 42.059 0.237 0.000 0.899 220 L HN 0.465 nan 8.230 nan 0.000 0.433 221 S N -2.688 113.095 115.700 0.138 0.000 2.783 221 S HA 0.030 4.500 4.470 0.000 0.000 0.205 221 S C 1.930 176.604 174.600 0.124 0.000 0.910 221 S CA 0.347 58.620 58.200 0.122 0.000 0.861 221 S CB -0.089 63.115 63.200 0.006 0.000 0.830 221 S HN 0.102 nan 8.310 nan 0.000 0.630 222 S N 1.332 117.074 115.700 0.070 0.000 2.400 222 S HA 0.395 4.865 4.470 0.000 0.000 0.232 222 S C 1.146 175.779 174.600 0.056 0.000 1.025 222 S CA 0.971 59.201 58.200 0.049 0.000 0.993 222 S CB -0.991 62.217 63.200 0.012 0.000 0.808 222 S HN 1.325 nan 8.310 nan 0.000 0.478 223 G N 0.292 109.132 108.800 0.065 0.000 2.479 223 G HA2 0.046 4.006 3.960 0.000 0.000 0.686 223 G HA3 0.046 4.006 3.960 0.000 0.000 0.686 223 G C -1.161 173.639 174.900 -0.168 0.000 1.295 223 G CA -0.717 44.389 45.100 0.009 0.000 0.922 223 G HN 0.267 nan 8.290 nan 0.000 0.582 224 F N 0.993 120.578 119.950 -0.608 0.000 2.469 224 F HA 0.767 5.294 4.527 0.000 0.000 0.332 224 F C 0.206 175.757 175.800 -0.416 0.000 1.103 224 F CA -0.739 56.845 58.000 -0.693 0.000 0.979 224 F CB 2.311 40.506 39.000 -1.342 0.000 1.137 224 F HN 0.493 nan 8.300 nan 0.000 0.463 225 S N 7.485 122.418 115.700 -1.279 0.000 2.461 225 S HA 0.419 4.889 4.470 0.000 0.000 0.322 225 S C -2.618 171.086 174.600 -1.493 0.000 1.063 225 S CA -1.167 56.430 58.200 -1.005 0.000 1.120 225 S CB 0.908 63.778 63.200 -0.550 0.000 0.968 225 S HN 0.398 nan 8.310 nan 0.000 0.467 226 P HA 0.226 nan 4.420 nan 0.000 0.269 226 P C -0.501 176.158 177.300 -1.069 0.000 1.209 226 P CA -0.015 62.315 63.100 -1.283 0.000 0.776 226 P CB 0.408 31.616 31.700 -0.819 0.000 0.876 227 D N 2.146 121.746 120.400 -1.333 0.000 2.978 227 D HA 0.242 4.882 4.640 0.000 0.000 0.268 227 D C -1.419 174.519 176.300 -0.604 0.000 1.252 227 D CA -0.223 53.361 54.000 -0.695 0.000 0.771 227 D CB -0.438 40.111 40.800 -0.419 0.000 1.361 227 D HN 0.124 nan 8.370 nan 0.000 0.558 228 F N 0.623 120.326 119.950 -0.410 0.000 2.492 228 F HA 0.812 5.339 4.527 0.000 0.000 0.327 228 F C 0.689 176.283 175.800 -0.342 0.000 1.079 228 F CA -1.341 56.234 58.000 -0.707 0.000 0.967 228 F CB 2.016 40.070 39.000 -1.576 0.000 1.169 228 F HN 0.073 nan 8.300 nan 0.000 0.472 229 A N 1.323 124.178 122.820 0.059 0.000 2.371 229 A HA 0.733 5.053 4.320 0.000 0.000 0.311 229 A C -0.642 177.192 177.584 0.417 0.000 1.068 229 A CA -0.629 51.536 52.037 0.215 0.000 0.744 229 A CB 1.511 20.636 19.000 0.209 0.000 1.239 229 A HN 0.744 nan 8.150 nan 0.000 0.435 230 T N -0.827 113.945 114.554 0.365 0.000 2.886 230 T HA 0.615 4.965 4.350 0.000 0.000 0.292 230 T C -1.037 173.804 174.700 0.236 0.000 1.012 230 T CA -0.590 61.750 62.100 0.400 0.000 0.982 230 T CB 1.244 70.371 68.868 0.432 0.000 1.018 230 T HN 1.718 nan 8.240 nan 0.000 0.451 231 V N 5.449 125.482 119.914 0.197 0.000 2.417 231 V HA 0.704 4.825 4.120 0.000 0.000 0.291 231 V C -0.863 175.324 176.094 0.155 0.000 1.024 231 V CA -1.064 61.320 62.300 0.140 0.000 0.861 231 V CB 0.710 32.591 31.823 0.096 0.000 0.985 231 V HN 0.960 nan 8.190 nan 0.000 0.436 232 I N 6.364 127.045 120.570 0.185 0.000 2.404 232 I HA 0.502 4.672 4.170 0.000 0.000 0.293 232 I C 0.310 176.587 176.117 0.268 0.000 0.992 232 I CA -0.414 61.029 61.300 0.239 0.000 1.149 232 I CB 2.309 40.496 38.000 0.312 0.000 1.315 232 I HN 0.765 nan 8.210 nan 0.000 0.446 233 T N 3.082 117.715 114.554 0.131 0.000 2.925 233 T HA 0.787 5.138 4.350 0.000 0.000 0.285 233 T C -0.569 173.995 174.700 -0.227 0.000 1.021 233 T CA -0.788 61.313 62.100 0.001 0.000 1.042 233 T CB 2.207 71.076 68.868 0.003 0.000 1.037 233 T HN 0.457 nan 8.240 nan 0.000 0.481 234 M N 2.412 121.738 119.600 -0.458 0.000 2.277 234 M HA 0.364 4.845 4.480 0.000 0.000 0.282 234 M C -1.612 174.428 176.300 -0.434 0.000 1.074 234 M CA -0.624 54.270 55.300 -0.676 0.000 0.954 234 M CB 2.141 33.723 32.600 -1.696 0.000 1.672 234 M HN 0.783 nan 8.290 nan 0.000 0.471 235 D N 3.238 123.458 120.400 -0.300 0.000 2.390 235 D HA 0.172 4.812 4.640 0.000 0.000 0.249 235 D C 0.485 176.671 176.300 -0.189 0.000 1.144 235 D CA 0.297 54.179 54.000 -0.197 0.000 0.880 235 D CB 1.136 41.853 40.800 -0.138 0.000 1.182 235 D HN 0.757 nan 8.370 nan 0.000 0.451 236 R N 2.635 123.057 120.500 -0.131 0.000 2.237 236 R HA -0.055 4.285 4.340 0.000 0.000 0.219 236 R C 1.346 177.608 176.300 -0.064 0.000 1.080 236 R CA 0.671 56.719 56.100 -0.086 0.000 0.995 236 R CB 0.348 30.621 30.300 -0.044 0.000 0.875 236 R HN 0.311 nan 8.270 nan 0.000 0.462 237 K N 0.379 120.739 120.400 -0.067 0.000 2.404 237 K HA 0.175 4.495 4.320 0.000 0.000 0.194 237 K C 0.413 176.983 176.600 -0.049 0.000 1.023 237 K CA 0.029 56.287 56.287 -0.047 0.000 1.094 237 K CB 0.707 33.182 32.500 -0.042 0.000 0.841 237 K HN 0.044 nan 8.250 nan 0.000 0.523 238 A N 1.367 124.144 122.820 -0.073 0.000 2.540 238 A HA -0.020 4.300 4.320 0.000 0.000 0.239 238 A C 1.512 179.075 177.584 -0.034 0.000 1.061 238 A CA 0.368 52.366 52.037 -0.064 0.000 0.758 238 A CB 0.427 19.365 19.000 -0.104 0.000 0.991 238 A HN 0.205 nan 8.150 nan 0.000 0.502 239 S N 0.704 116.393 115.700 -0.018 0.000 2.382 239 S HA -0.103 4.367 4.470 0.000 0.000 0.228 239 S C 1.135 175.742 174.600 0.011 0.000 1.027 239 S CA 1.705 59.903 58.200 -0.003 0.000 0.991 239 S CB -0.244 62.956 63.200 -0.000 0.000 0.823 239 S HN 0.677 nan 8.310 nan 0.000 0.469 240 K N 1.827 122.238 120.400 0.018 0.000 2.292 240 K HA 0.285 4.605 4.320 0.000 0.000 0.270 240 K C -0.077 176.567 176.600 0.073 0.000 1.062 240 K CA -0.136 56.178 56.287 0.045 0.000 0.916 240 K CB 0.829 33.359 32.500 0.049 0.000 1.166 240 K HN 0.002 nan 8.250 nan 0.000 0.458 241 Q N 2.546 122.407 119.800 0.101 0.000 2.225 241 Q HA 0.117 4.457 4.340 0.000 0.000 0.222 241 Q C -0.675 175.524 176.000 0.332 0.000 0.887 241 Q CA 0.102 56.018 55.803 0.190 0.000 0.958 241 Q CB 0.630 29.458 28.738 0.149 0.000 1.058 241 Q HN 0.551 nan 8.270 nan 0.000 0.459 242 Q N -0.334 119.620 119.800 0.256 0.000 2.337 242 Q HA 0.496 4.836 4.340 0.000 0.000 0.270 242 Q C -0.941 175.202 176.000 0.238 0.000 1.043 242 Q CA -0.086 55.845 55.803 0.213 0.000 0.794 242 Q CB 2.344 31.146 28.738 0.107 0.000 1.281 242 Q HN -0.153 nan 8.270 nan 0.000 0.446 243 T N 1.759 116.451 114.554 0.230 0.000 2.881 243 T HA 0.493 4.844 4.350 0.000 0.000 0.290 243 T C -0.698 174.077 174.700 0.126 0.000 1.000 243 T CA -0.835 61.404 62.100 0.231 0.000 0.978 243 T CB 0.842 69.973 68.868 0.437 0.000 0.997 243 T HN 0.491 nan 8.240 nan 0.000 0.443 244 N N 1.736 120.502 118.700 0.111 0.000 2.487 244 N HA 0.736 5.476 4.740 0.000 0.000 0.292 244 N C -1.050 174.523 175.510 0.105 0.000 1.108 244 N CA -0.665 52.438 53.050 0.087 0.000 0.956 244 N CB 1.568 40.095 38.487 0.067 0.000 1.176 244 N HN 0.513 nan 8.380 nan 0.000 0.484 245 I N 0.684 121.326 120.570 0.120 0.000 2.607 245 I HA 0.266 4.437 4.170 0.000 0.000 0.290 245 I C -1.650 174.575 176.117 0.181 0.000 1.129 245 I CA -0.681 60.704 61.300 0.142 0.000 1.042 245 I CB 1.573 39.653 38.000 0.133 0.000 1.242 245 I HN 0.429 nan 8.210 nan 0.000 0.421 246 D N 7.108 127.600 120.400 0.155 0.000 2.193 246 D HA 0.447 5.087 4.640 0.000 0.000 0.244 246 D C -0.798 175.625 176.300 0.205 0.000 1.064 246 D CA -0.071 54.022 54.000 0.154 0.000 0.845 246 D CB 2.656 43.514 40.800 0.097 0.000 1.148 246 D HN 0.125 nan 8.370 nan 0.000 0.464 247 V N 3.143 123.215 119.914 0.264 0.000 2.495 247 V HA 0.419 4.540 4.120 0.000 0.000 0.298 247 V C -0.155 176.118 176.094 0.298 0.000 1.031 247 V CA -0.761 61.733 62.300 0.323 0.000 0.871 247 V CB 1.615 33.715 31.823 0.461 0.000 0.988 247 V HN 0.326 nan 8.190 nan 0.000 0.432 248 I N 4.699 125.456 120.570 0.311 0.000 2.433 248 I HA 0.467 4.637 4.170 0.000 0.000 0.292 248 I C -0.687 175.693 176.117 0.439 0.000 1.001 248 I CA -0.430 61.049 61.300 0.298 0.000 1.119 248 I CB 1.514 39.627 38.000 0.188 0.000 1.289 248 I HN 0.462 nan 8.210 nan 0.000 0.438 249 Y N 4.246 124.635 120.300 0.148 0.000 2.352 249 Y HA 0.594 5.144 4.550 0.000 0.000 0.339 249 Y C 0.143 176.137 175.900 0.156 0.000 0.992 249 Y CA -0.565 57.641 58.100 0.177 0.000 1.100 249 Y CB 1.813 40.365 38.460 0.154 0.000 1.192 249 Y HN 0.527 nan 8.280 nan 0.000 0.458 250 E N 3.644 124.005 120.200 0.270 0.000 2.383 250 E HA 0.478 4.828 4.350 0.000 0.000 0.275 250 E C -1.658 175.057 176.600 0.193 0.000 0.918 250 E CA -1.106 55.412 56.400 0.196 0.000 0.764 250 E CB 2.146 31.927 29.700 0.136 0.000 1.252 250 E HN 0.666 nan 8.360 nan 0.000 0.449 251 R N 2.924 123.495 120.500 0.118 0.000 2.532 251 R HA 0.473 4.813 4.340 0.000 0.000 0.297 251 R C -1.876 174.399 176.300 -0.041 0.000 0.984 251 R CA -0.581 55.532 56.100 0.021 0.000 0.884 251 R CB 1.775 32.115 30.300 0.067 0.000 1.182 251 R HN 0.283 nan 8.270 nan 0.000 0.442 252 V N 5.138 124.975 119.914 -0.129 0.000 2.417 252 V HA 0.522 4.642 4.120 0.000 0.000 0.291 252 V C -0.059 175.913 176.094 -0.203 0.000 1.024 252 V CA -0.711 61.518 62.300 -0.119 0.000 0.861 252 V CB 1.566 33.319 31.823 -0.117 0.000 0.985 252 V HN 0.734 nan 8.190 nan 0.000 0.436 253 R N 2.506 122.926 120.500 -0.133 0.000 2.589 253 R HA 0.591 4.931 4.340 0.000 0.000 0.293 253 R C -1.307 174.821 176.300 -0.287 0.000 0.963 253 R CA -0.854 55.133 56.100 -0.188 0.000 0.905 253 R CB 1.824 32.156 30.300 0.053 0.000 1.144 253 R HN 0.619 nan 8.270 nan 0.000 0.459 254 D N 0.152 120.156 120.400 -0.660 0.000 2.326 254 D HA 0.151 4.791 4.640 0.000 0.000 0.251 254 D C -0.939 175.218 176.300 -0.238 0.000 1.023 254 D CA -0.135 53.504 54.000 -0.601 0.000 0.966 254 D CB 1.129 41.361 40.800 -0.946 0.000 1.156 254 D HN 0.297 nan 8.370 nan 0.000 0.494 255 D N 0.365 120.739 120.400 -0.045 0.000 2.453 255 D HA 0.131 4.771 4.640 0.000 0.000 0.238 255 D C -1.617 174.937 176.300 0.423 0.000 1.088 255 D CA -0.547 53.563 54.000 0.184 0.000 0.854 255 D CB 0.054 40.777 40.800 -0.129 0.000 1.076 255 D HN 0.255 nan 8.370 nan 0.000 0.533 256 Y N 3.295 123.882 120.300 0.479 0.000 2.353 256 Y HA 0.362 4.912 4.550 0.000 0.000 0.340 256 Y C -0.451 175.712 175.900 0.438 0.000 0.972 256 Y CA -0.448 57.935 58.100 0.472 0.000 1.157 256 Y CB 0.716 39.494 38.460 0.530 0.000 1.157 256 Y HN 0.265 nan 8.280 nan 0.000 0.495 257 Q N 6.152 125.928 119.800 -0.039 0.000 2.306 257 Q HA 0.594 4.934 4.340 0.000 0.000 0.265 257 Q C -1.454 174.495 176.000 -0.085 0.000 1.022 257 Q CA -1.019 54.826 55.803 0.070 0.000 0.853 257 Q CB 2.899 31.717 28.738 0.134 0.000 1.327 257 Q HN 0.696 nan 8.270 nan 0.000 0.449 258 L N 2.887 124.157 121.223 0.078 0.000 2.365 258 L HA 0.555 4.896 4.340 0.000 0.000 0.273 258 L C -0.736 176.330 176.870 0.325 0.000 1.000 258 L CA -0.871 54.001 54.840 0.053 0.000 0.819 258 L CB 1.529 43.399 42.059 -0.316 0.000 1.284 258 L HN 0.717 nan 8.230 nan 0.000 0.418 259 H N 1.167 120.417 119.070 0.299 0.000 2.930 259 H HA 0.186 4.743 4.556 0.000 0.000 0.371 259 H C -1.930 173.586 175.328 0.315 0.000 1.169 259 H CA -0.907 55.334 56.048 0.322 0.000 1.157 259 H CB 1.544 31.396 29.762 0.150 0.000 1.789 259 H HN 0.761 nan 8.280 nan 0.000 0.547 260 W N 5.773 126.961 121.300 -0.187 0.000 2.335 260 W HA 0.145 4.806 4.660 0.000 0.000 0.306 260 W C 0.103 176.392 176.519 -0.384 0.000 1.216 260 W CA 0.091 57.050 57.345 -0.644 0.000 1.237 260 W CB 1.381 30.332 29.460 -0.848 0.000 1.243 260 W HN 0.873 nan 8.180 nan 0.000 0.493 261 T N 0.816 114.789 114.554 -0.968 0.000 3.148 261 T HA 0.020 4.371 4.350 0.000 0.000 0.253 261 T C 0.965 175.220 174.700 -0.743 0.000 1.134 261 T CA 0.818 62.508 62.100 -0.684 0.000 1.051 261 T CB 0.086 68.585 68.868 -0.615 0.000 0.959 261 T HN 0.586 nan 8.240 nan 0.000 0.525 262 S N -0.608 114.275 115.700 -1.361 0.000 1.975 262 S HA -0.172 4.298 4.470 0.000 0.000 0.250 262 S C 1.229 175.419 174.600 -0.683 0.000 1.199 262 S CA 1.252 59.037 58.200 -0.691 0.000 1.263 262 S CB -1.933 61.121 63.200 -0.242 0.000 1.561 262 S HN 0.938 nan 8.310 nan 0.000 0.589 263 T N -1.058 112.809 114.554 -1.145 0.000 2.993 263 T HA 0.362 4.712 4.350 0.000 0.000 0.260 263 T C -0.113 174.014 174.700 -0.955 0.000 0.939 263 T CA 0.636 62.301 62.100 -0.724 0.000 0.886 263 T CB 0.323 68.940 68.868 -0.418 0.000 1.209 263 T HN 0.745 nan 8.240 nan 0.000 0.518 264 N N -0.820 116.967 118.700 -1.520 0.000 3.185 264 N HA 0.159 4.899 4.740 0.000 0.000 0.238 264 N C -1.923 173.062 175.510 -0.874 0.000 1.451 264 N CA -0.775 51.704 53.050 -0.951 0.000 0.888 264 N CB 0.249 38.482 38.487 -0.424 0.000 1.413 264 N HN 0.252 nan 8.380 nan 0.000 0.511 265 W N 0.485 121.707 121.300 -0.130 0.000 2.251 265 W HA 0.523 5.184 4.660 0.000 0.000 0.329 265 W C 0.704 177.094 176.519 -0.214 0.000 1.234 265 W CA -0.231 57.062 57.345 -0.085 0.000 1.228 265 W CB 0.916 30.410 29.460 0.056 0.000 1.135 265 W HN 0.386 nan 8.180 nan 0.000 0.576 266 K N 1.614 121.973 120.400 -0.069 0.000 2.541 266 K HA 0.550 4.870 4.320 0.000 0.000 0.250 266 K C -0.274 176.319 176.600 -0.012 0.000 0.950 266 K CA -0.592 55.595 56.287 -0.167 0.000 0.805 266 K CB 1.197 33.478 32.500 -0.364 0.000 1.166 266 K HN 0.655 nan 8.250 nan 0.000 0.430 267 G N 1.532 110.311 108.800 -0.035 0.000 2.410 267 G HA2 0.552 4.512 3.960 0.000 0.000 0.330 267 G HA3 0.552 4.512 3.960 0.000 0.000 0.330 267 G C -0.941 173.965 174.900 0.010 0.000 1.142 267 G CA -0.232 44.803 45.100 -0.107 0.000 0.902 267 G HN 0.460 nan 8.290 nan 0.000 0.491 268 T N 0.149 114.663 114.554 -0.066 0.000 2.909 268 T HA 0.474 4.825 4.350 0.000 0.000 0.299 268 T C -0.882 173.908 174.700 0.150 0.000 1.073 268 T CA -0.615 61.595 62.100 0.183 0.000 0.999 268 T CB 1.879 70.862 68.868 0.193 0.000 1.098 268 T HN 0.578 nan 8.240 nan 0.000 0.477 269 N N 0.626 119.507 118.700 0.301 0.000 2.352 269 N HA 0.528 5.268 4.740 0.000 0.000 0.291 269 N C -1.397 174.243 175.510 0.218 0.000 1.040 269 N CA -0.361 52.914 53.050 0.375 0.000 0.864 269 N CB 1.543 40.349 38.487 0.532 0.000 1.440 269 N HN 0.421 nan 8.380 nan 0.000 0.483 270 T N 2.796 117.436 114.554 0.143 0.000 2.779 270 T HA 0.354 4.704 4.350 0.000 0.000 0.280 270 T C -0.367 174.298 174.700 -0.057 0.000 0.987 270 T CA -0.596 61.508 62.100 0.006 0.000 0.966 270 T CB 0.667 69.489 68.868 -0.077 0.000 0.933 270 T HN 0.317 nan 8.240 nan 0.000 0.442 271 K N 2.433 122.793 120.400 -0.067 0.000 2.249 271 K HA 0.210 4.530 4.320 0.000 0.000 0.280 271 K C -0.208 176.281 176.600 -0.185 0.000 1.033 271 K CA -0.604 55.615 56.287 -0.113 0.000 0.946 271 K CB 0.407 32.874 32.500 -0.054 0.000 1.005 271 K HN 0.560 nan 8.250 nan 0.000 0.469 272 D N 1.855 122.119 120.400 -0.227 0.000 2.686 272 D HA -0.187 4.453 4.640 0.000 0.000 0.235 272 D C 0.764 176.891 176.300 -0.288 0.000 1.160 272 D CA 0.725 54.594 54.000 -0.218 0.000 0.645 272 D CB -0.433 40.280 40.800 -0.145 0.000 1.039 272 D HN 0.488 nan 8.370 nan 0.000 0.423 273 K N -1.056 119.071 120.400 -0.456 0.000 2.097 273 K HA -0.077 4.243 4.320 0.000 0.000 0.206 273 K C 0.511 176.594 176.600 -0.861 0.000 1.049 273 K CA 1.165 56.960 56.287 -0.821 0.000 0.933 273 K CB 0.240 31.893 32.500 -1.411 0.000 0.717 273 K HN 0.426 nan 8.250 nan 0.000 0.442 274 W N -0.154 121.048 121.300 -0.162 0.000 3.033 274 W HA 0.294 4.954 4.660 0.000 0.000 0.336 274 W C -0.827 175.616 176.519 -0.126 0.000 1.173 274 W CA -0.643 56.618 57.345 -0.140 0.000 1.185 274 W CB 1.202 30.564 29.460 -0.162 0.000 1.425 274 W HN -0.350 nan 8.180 nan 0.000 0.536 275 T N 1.974 116.615 114.554 0.144 0.000 2.928 275 T HA 0.254 4.604 4.350 0.000 0.000 0.296 275 T C -1.071 173.668 174.700 0.065 0.000 1.000 275 T CA -0.596 61.543 62.100 0.064 0.000 0.989 275 T CB 1.945 70.829 68.868 0.028 0.000 1.005 275 T HN 0.080 nan 8.240 nan 0.000 0.442 276 D N 2.833 123.265 120.400 0.053 0.000 2.344 276 D HA 0.379 5.019 4.640 0.000 0.000 0.239 276 D C -0.037 176.304 176.300 0.069 0.000 1.064 276 D CA -0.523 53.506 54.000 0.049 0.000 0.829 276 D CB 1.688 42.512 40.800 0.040 0.000 1.129 276 D HN 0.227 nan 8.370 nan 0.000 0.506 277 R N 0.874 121.411 120.500 0.061 0.000 2.534 277 R HA 0.510 4.850 4.340 0.000 0.000 0.301 277 R C -0.721 175.620 176.300 0.068 0.000 0.961 277 R CA -0.708 55.439 56.100 0.078 0.000 0.871 277 R CB 2.275 32.614 30.300 0.064 0.000 1.170 277 R HN 0.239 nan 8.270 nan 0.000 0.446 278 S N 1.254 117.012 115.700 0.098 0.000 2.659 278 S HA 0.330 4.800 4.470 0.000 0.000 0.312 278 S C -1.049 173.598 174.600 0.078 0.000 1.114 278 S CA -0.386 57.849 58.200 0.058 0.000 1.063 278 S CB 1.389 64.610 63.200 0.035 0.000 0.996 278 S HN 0.508 nan 8.310 nan 0.000 0.478 279 S N 3.144 118.867 115.700 0.038 0.000 2.501 279 S HA 0.709 5.179 4.470 0.000 0.000 0.301 279 S C -1.125 173.467 174.600 -0.014 0.000 1.096 279 S CA -0.484 57.742 58.200 0.045 0.000 1.063 279 S CB 1.431 64.655 63.200 0.040 0.000 1.042 279 S HN 0.786 nan 8.310 nan 0.000 0.494 280 E N 1.559 121.749 120.200 -0.017 0.000 2.308 280 E HA 0.446 4.796 4.350 0.000 0.000 0.275 280 E C -1.139 175.342 176.600 -0.199 0.000 0.890 280 E CA -0.583 55.717 56.400 -0.166 0.000 0.754 280 E CB 1.417 30.964 29.700 -0.256 0.000 1.207 280 E HN 0.593 nan 8.360 nan 0.000 0.426 281 R N 3.504 123.835 120.500 -0.280 0.000 2.393 281 R HA 0.460 4.801 4.340 0.000 0.000 0.310 281 R C -1.336 174.754 176.300 -0.350 0.000 0.968 281 R CA -0.357 55.633 56.100 -0.183 0.000 0.867 281 R CB 0.561 30.809 30.300 -0.087 0.000 1.124 281 R HN 0.500 nan 8.270 nan 0.000 0.450 282 Y N 2.379 122.674 120.300 -0.009 0.000 2.429 282 Y HA 0.378 4.928 4.550 0.000 0.000 0.342 282 Y C -0.228 175.643 175.900 -0.047 0.000 1.004 282 Y CA -0.755 57.324 58.100 -0.036 0.000 1.075 282 Y CB 2.140 40.570 38.460 -0.051 0.000 1.214 282 Y HN 0.343 nan 8.280 nan 0.000 0.455 283 K N 4.074 124.522 120.400 0.080 0.000 2.235 283 K HA 0.574 4.894 4.320 0.000 0.000 0.266 283 K C -1.191 175.385 176.600 -0.040 0.000 0.980 283 K CA -0.413 55.886 56.287 0.019 0.000 0.849 283 K CB 1.568 34.068 32.500 0.001 0.000 1.098 283 K HN 0.539 nan 8.250 nan 0.000 0.445 284 I N 2.229 122.753 120.570 -0.077 0.000 2.339 284 I HA 0.103 4.273 4.170 0.000 0.000 0.290 284 I C -0.382 175.613 176.117 -0.202 0.000 0.994 284 I CA -0.490 60.683 61.300 -0.211 0.000 1.191 284 I CB 1.199 38.968 38.000 -0.386 0.000 1.343 284 I HN 0.537 nan 8.210 nan 0.000 0.458 285 D N 6.023 126.301 120.400 -0.203 0.000 2.441 285 D HA 0.142 4.782 4.640 0.000 0.000 0.231 285 D C 0.288 176.442 176.300 -0.242 0.000 1.073 285 D CA -0.434 53.480 54.000 -0.144 0.000 0.850 285 D CB 0.834 41.563 40.800 -0.118 0.000 1.062 285 D HN 0.408 nan 8.370 nan 0.000 0.524 286 W N 2.415 123.707 121.300 -0.012 0.000 2.595 286 W HA 0.039 4.699 4.660 0.000 0.000 0.257 286 W C 1.943 178.388 176.519 -0.123 0.000 1.267 286 W CA 0.032 57.366 57.345 -0.018 0.000 1.300 286 W CB 0.345 29.858 29.460 0.087 0.000 1.120 286 W HN 0.482 nan 8.180 nan 0.000 0.618 287 E N 0.325 120.574 120.200 0.081 0.000 2.060 287 E HA -0.085 4.265 4.350 0.000 0.000 0.189 287 E C 1.833 178.385 176.600 -0.081 0.000 0.974 287 E CA 0.829 57.239 56.400 0.017 0.000 0.808 287 E CB -0.121 29.597 29.700 0.031 0.000 0.768 287 E HN 0.209 nan 8.360 nan 0.000 0.453 288 K N 0.657 120.974 120.400 -0.137 0.000 2.418 288 K HA 0.008 4.329 4.320 0.000 0.000 0.195 288 K C -0.303 176.104 176.600 -0.323 0.000 1.035 288 K CA 0.252 56.438 56.287 -0.169 0.000 1.003 288 K CB 0.268 32.690 32.500 -0.130 0.000 0.793 288 K HN 0.062 nan 8.250 nan 0.000 0.494 289 E N 1.562 121.399 120.200 -0.605 0.000 2.246 289 E HA -0.206 4.144 4.350 0.000 0.000 0.211 289 E C -0.962 175.004 176.600 -1.057 0.000 1.278 289 E CA 0.679 56.248 56.400 -1.386 0.000 0.694 289 E CB -1.378 27.852 29.700 -0.783 0.000 1.166 289 E HN 0.566 nan 8.360 nan 0.000 0.370 290 E N 0.111 119.881 120.200 -0.717 0.000 2.340 290 E HA 0.691 5.041 4.350 0.000 0.000 0.273 290 E C -0.576 175.914 176.600 -0.183 0.000 0.891 290 E CA -1.025 55.258 56.400 -0.195 0.000 0.757 290 E CB 2.094 31.730 29.700 -0.107 0.000 1.231 290 E HN 0.123 nan 8.360 nan 0.000 0.439 291 M N 2.521 121.907 119.600 -0.357 0.000 2.259 291 M HA 0.423 4.903 4.480 0.000 0.000 0.304 291 M C -1.481 174.719 176.300 -0.165 0.000 1.019 291 M CA -0.133 54.885 55.300 -0.471 0.000 0.922 291 M CB 2.194 34.071 32.600 -1.206 0.000 1.600 291 M HN 0.920 nan 8.290 nan 0.000 0.433 292 T N 0.845 115.385 114.554 -0.024 0.000 2.865 292 T HA 0.787 5.137 4.350 0.000 0.000 0.294 292 T C -1.012 173.746 174.700 0.098 0.000 1.119 292 T CA -0.862 61.275 62.100 0.061 0.000 1.007 292 T CB 1.865 70.745 68.868 0.020 0.000 1.225 292 T HN 0.803 nan 8.240 nan 0.000 0.515 293 N N 0.000 118.726 118.700 0.043 0.000 1.763 293 N HA 0.000 4.740 4.740 0.000 0.000 0.220 293 N CA 0.000 52.989 53.050 -0.101 0.000 0.885 293 N CB 0.000 38.320 38.487 -0.278 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667