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 1xmz_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHGSASFLK KTMPFKTTIE GTVNGHYFKC TGKGEGNPFE GTQEMKIEVI DATA SEQUENCE EGGPLPFAFH ILSTSCXXXS KTFIKYVSGI PDYFKQSFPE GFTWERTTTY DATA SEQUENCE EDGGFLTAHQ DTSLDGDCLV YKVKILGNNF PADGPVMQNK AGRWEPGTEI DATA SEQUENCE VYEVDGVLRG QSLMALKCPG GRHLTCHLHT TYRSKKPASA LKMPGFHFED DATA SEQUENCE HRIEIMEEVX XGKCYKQYEA AVGRYCDAAP SKLGHN 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.264 175.328 -0.107 0.000 0.993 -3 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 -3 H CB 0.000 29.781 29.762 0.032 0.000 1.292 -2 H N 3.241 122.329 119.070 0.029 0.000 2.476 -2 H HA 0.000 4.556 4.556 -0.000 0.000 0.292 -2 H C 1.319 176.581 175.328 -0.111 0.000 1.019 -2 H CA 1.179 57.072 56.048 -0.259 0.000 1.330 -2 H CB 0.346 29.728 29.762 -0.634 0.000 1.451 -2 H HN 0.728 nan 8.280 nan 0.000 0.535 -1 H N -0.795 118.299 119.070 0.042 0.000 2.551 -1 H HA 0.152 4.708 4.556 -0.000 0.000 0.266 -1 H C 1.427 176.681 175.328 -0.123 0.000 0.977 -1 H CA 0.994 57.011 56.048 -0.051 0.000 1.163 -1 H CB 0.130 29.927 29.762 0.058 0.000 1.381 -1 H HN 0.573 nan 8.280 nan 0.000 0.581 0 G N 1.127 109.650 108.800 -0.462 0.000 4.526 0 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 0 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 0 G C 0.371 175.173 174.900 -0.163 0.000 1.428 0 G CA 1.352 46.265 45.100 -0.311 0.000 0.928 0 G HN 1.101 nan 8.290 nan 0.000 0.639 1 S N -1.398 114.359 115.700 0.094 0.000 2.611 1 S HA 0.798 5.268 4.470 -0.000 0.000 0.268 1 S C 0.833 175.655 174.600 0.370 0.000 1.156 1 S CA 0.629 58.951 58.200 0.203 0.000 0.817 1 S CB 1.081 64.398 63.200 0.195 0.000 1.122 1 S HN 1.993 nan 8.310 nan 0.000 0.466 2 A N 1.206 124.153 122.820 0.211 0.000 2.070 2 A HA 0.076 4.396 4.320 -0.000 0.000 0.220 2 A C 1.978 179.590 177.584 0.047 0.000 1.159 2 A CA 1.872 53.972 52.037 0.105 0.000 0.656 2 A CB -1.352 17.679 19.000 0.052 0.000 0.800 2 A HN 0.949 nan 8.150 nan 0.000 0.453 3 S N -1.060 114.639 115.700 -0.001 0.000 2.465 3 S HA -0.075 4.395 4.470 -0.000 0.000 0.241 3 S C 0.921 175.212 174.600 -0.515 0.000 1.000 3 S CA 1.092 59.131 58.200 -0.268 0.000 0.964 3 S CB -0.434 62.515 63.200 -0.418 0.000 0.763 3 S HN 0.642 nan 8.310 nan 0.000 0.512 4 F N 0.624 120.600 119.950 0.045 0.000 2.695 4 F HA 0.389 4.916 4.527 0.000 0.000 0.303 4 F C 0.463 176.280 175.800 0.027 0.000 1.091 4 F CA -0.223 57.804 58.000 0.044 0.000 1.300 4 F CB 0.087 39.122 39.000 0.058 0.000 1.071 4 F HN -0.005 nan 8.300 nan 0.000 0.578 5 L N 0.670 121.937 121.223 0.072 0.000 2.357 5 L HA 0.292 4.632 4.340 -0.000 0.000 0.273 5 L C 0.392 177.319 176.870 0.096 0.000 1.080 5 L CA -0.888 53.959 54.840 0.012 0.000 0.803 5 L CB 0.884 42.806 42.059 -0.228 0.000 1.174 5 L HN -0.125 nan 8.230 nan 0.000 0.443 6 K N 1.948 122.448 120.400 0.166 0.000 2.447 6 K HA -0.047 4.273 4.320 -0.000 0.000 0.281 6 K C 0.650 177.357 176.600 0.178 0.000 1.031 6 K CA 0.182 56.556 56.287 0.146 0.000 1.019 6 K CB 0.973 33.555 32.500 0.135 0.000 0.918 6 K HN 0.457 nan 8.250 nan 0.000 0.476 7 K N 1.467 121.940 120.400 0.122 0.000 2.098 7 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 7 K C 0.515 177.198 176.600 0.139 0.000 1.051 7 K CA 1.086 57.449 56.287 0.126 0.000 0.957 7 K CB 0.381 32.925 32.500 0.074 0.000 0.738 7 K HN 0.770 nan 8.250 nan 0.000 0.447 8 T N -1.730 112.895 114.554 0.119 0.000 2.906 8 T HA 0.545 4.895 4.350 -0.000 0.000 0.295 8 T C -0.718 174.067 174.700 0.142 0.000 1.061 8 T CA -0.986 61.193 62.100 0.131 0.000 1.000 8 T CB 1.892 70.806 68.868 0.077 0.000 1.103 8 T HN 0.133 nan 8.240 nan 0.000 0.486 9 M N 2.987 122.719 119.600 0.220 0.000 2.326 9 M HA 0.535 5.015 4.480 -0.000 0.000 0.292 9 M C -2.951 173.495 176.300 0.244 0.000 1.081 9 M CA -2.004 53.428 55.300 0.220 0.000 0.919 9 M CB 2.660 35.401 32.600 0.235 0.000 1.634 9 M HN 0.448 nan 8.290 nan 0.000 0.451 10 P HA 0.520 nan 4.420 nan 0.000 0.282 10 P C -1.669 175.706 177.300 0.124 0.000 1.259 10 P CA -0.150 62.960 63.100 0.017 0.000 0.826 10 P CB 0.742 32.414 31.700 -0.047 0.000 1.064 11 F N -1.463 118.435 119.950 -0.086 0.000 2.645 11 F HA 0.775 5.302 4.527 -0.000 0.000 0.310 11 F C -0.946 174.726 175.800 -0.214 0.000 1.102 11 F CA -1.259 56.607 58.000 -0.223 0.000 0.952 11 F CB 1.875 40.637 39.000 -0.397 0.000 1.326 11 F HN 0.301 nan 8.300 nan 0.000 0.456 12 K N 0.395 120.771 120.400 -0.039 0.000 2.477 12 K HA 0.793 5.113 4.320 -0.000 0.000 0.255 12 K C -1.755 174.865 176.600 0.033 0.000 0.952 12 K CA -0.764 55.514 56.287 -0.015 0.000 0.826 12 K CB 2.362 34.850 32.500 -0.021 0.000 1.331 12 K HN 0.858 nan 8.250 nan 0.000 0.437 13 T N 0.662 115.292 114.554 0.127 0.000 2.909 13 T HA 0.513 4.863 4.350 -0.000 0.000 0.299 13 T C -1.480 173.313 174.700 0.154 0.000 1.073 13 T CA -0.450 61.775 62.100 0.208 0.000 0.999 13 T CB 1.669 70.749 68.868 0.353 0.000 1.098 13 T HN 0.770 nan 8.240 nan 0.000 0.477 14 T N 2.101 116.740 114.554 0.142 0.000 2.848 14 T HA 0.773 5.123 4.350 -0.000 0.000 0.285 14 T C -0.684 174.074 174.700 0.097 0.000 0.995 14 T CA -0.721 61.442 62.100 0.105 0.000 0.970 14 T CB 0.625 69.537 68.868 0.072 0.000 0.976 14 T HN 0.510 nan 8.240 nan 0.000 0.441 15 I N 2.006 122.628 120.570 0.088 0.000 2.498 15 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 15 I C -0.282 175.789 176.117 -0.076 0.000 1.032 15 I CA -0.758 60.576 61.300 0.057 0.000 1.073 15 I CB 2.255 40.356 38.000 0.168 0.000 1.251 15 I HN 0.641 nan 8.210 nan 0.000 0.426 16 E N 3.958 124.054 120.200 -0.172 0.000 2.256 16 E HA 0.748 5.098 4.350 -0.000 0.000 0.268 16 E C -0.652 175.665 176.600 -0.472 0.000 0.877 16 E CA -0.697 55.496 56.400 -0.345 0.000 0.757 16 E CB 3.108 32.743 29.700 -0.108 0.000 1.183 16 E HN 0.850 nan 8.360 nan 0.000 0.418 17 G N 0.855 109.104 108.800 -0.919 0.000 2.559 17 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 17 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 17 G C -1.249 173.406 174.900 -0.407 0.000 1.424 17 G CA -0.423 44.299 45.100 -0.631 0.000 0.786 17 G HN 0.278 nan 8.290 nan 0.000 0.485 18 T N -0.029 114.563 114.554 0.063 0.000 2.881 18 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 18 T C -0.939 173.926 174.700 0.275 0.000 1.000 18 T CA -0.390 61.866 62.100 0.259 0.000 0.978 18 T CB 1.814 70.812 68.868 0.216 0.000 0.997 18 T HN 0.590 nan 8.240 nan 0.000 0.443 19 V N 4.080 124.162 119.914 0.280 0.000 2.482 19 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 19 V C -0.039 176.160 176.094 0.175 0.000 1.026 19 V CA -1.027 61.310 62.300 0.061 0.000 0.856 19 V CB 1.261 32.735 31.823 -0.582 0.000 1.001 19 V HN 0.993 nan 8.190 nan 0.000 0.424 20 N N 3.977 122.792 118.700 0.190 0.000 2.721 20 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 20 N C 1.155 176.721 175.510 0.093 0.000 1.072 20 N CA 1.936 55.098 53.050 0.187 0.000 0.710 20 N CB -1.029 37.611 38.487 0.255 0.000 0.993 20 N HN 1.506 nan 8.380 nan 0.000 0.547 21 G N -1.974 106.878 108.800 0.086 0.000 2.225 21 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 21 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 21 G C -0.266 174.665 174.900 0.052 0.000 0.988 21 G CA 0.363 45.473 45.100 0.016 0.000 0.625 21 G HN 0.652 nan 8.290 nan 0.000 0.527 22 H N -0.265 118.942 119.070 0.229 0.000 2.705 22 H HA 0.402 4.958 4.556 -0.000 0.000 0.291 22 H C -0.227 175.356 175.328 0.424 0.000 1.085 22 H CA -0.504 55.727 56.048 0.305 0.000 1.357 22 H CB 0.747 30.709 29.762 0.334 0.000 1.419 22 H HN 0.293 nan 8.280 nan 0.000 0.462 23 Y N 5.401 125.912 120.300 0.352 0.000 2.309 23 Y HA 0.290 4.840 4.550 -0.000 0.000 0.327 23 Y C -0.783 175.364 175.900 0.412 0.000 1.172 23 Y CA -0.783 57.488 58.100 0.284 0.000 1.280 23 Y CB 0.302 38.844 38.460 0.137 0.000 1.234 23 Y HN 0.518 nan 8.280 nan 0.000 0.512 24 F N 2.893 122.449 119.950 -0.657 0.000 2.686 24 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 24 F C -1.858 173.577 175.800 -0.608 0.000 1.128 24 F CA -1.384 56.345 58.000 -0.451 0.000 0.946 24 F CB 1.627 40.596 39.000 -0.053 0.000 1.336 24 F HN 0.380 nan 8.300 nan 0.000 0.457 25 K N 1.804 122.075 120.400 -0.214 0.000 2.468 25 K HA 0.784 5.104 4.320 -0.000 0.000 0.252 25 K C -2.037 174.636 176.600 0.123 0.000 0.932 25 K CA -0.435 55.772 56.287 -0.133 0.000 0.794 25 K CB 2.126 34.579 32.500 -0.078 0.000 1.241 25 K HN 0.986 nan 8.250 nan 0.000 0.428 26 C N 1.435 120.827 119.300 0.153 0.000 2.779 26 C HA 0.698 5.158 4.460 -0.000 0.000 0.314 26 C C -0.280 174.799 174.990 0.148 0.000 1.231 26 C CA -0.694 58.443 59.018 0.199 0.000 1.652 26 C CB 1.490 29.409 27.740 0.298 0.000 2.198 26 C HN 0.908 nan 8.230 nan 0.000 0.483 27 T N -0.630 114.008 114.554 0.138 0.000 2.924 27 T HA 0.901 5.251 4.350 -0.000 0.000 0.291 27 T C -0.325 174.453 174.700 0.131 0.000 1.045 27 T CA -0.357 61.814 62.100 0.118 0.000 1.015 27 T CB 1.975 70.890 68.868 0.079 0.000 1.103 27 T HN 1.299 nan 8.240 nan 0.000 0.496 28 G N 0.600 109.474 108.800 0.123 0.000 2.690 28 G HA2 0.702 4.662 3.960 -0.000 0.000 0.293 28 G HA3 0.702 4.662 3.960 -0.000 0.000 0.293 28 G C -1.816 173.110 174.900 0.043 0.000 1.399 28 G CA -1.275 43.895 45.100 0.116 0.000 0.890 28 G HN 0.979 nan 8.290 nan 0.000 0.485 29 K N -0.096 120.281 120.400 -0.039 0.000 2.535 29 K HA 0.800 5.120 4.320 -0.000 0.000 0.251 29 K C -0.524 175.855 176.600 -0.369 0.000 0.942 29 K CA -0.876 55.301 56.287 -0.184 0.000 0.798 29 K CB 2.315 34.735 32.500 -0.134 0.000 1.267 29 K HN 1.100 nan 8.250 nan 0.000 0.434 30 G N 1.107 109.403 108.800 -0.840 0.000 2.721 30 G HA2 0.523 4.483 3.960 -0.000 0.000 0.296 30 G HA3 0.523 4.483 3.960 -0.000 0.000 0.296 30 G C -1.779 172.429 174.900 -1.153 0.000 1.383 30 G CA -0.600 43.819 45.100 -1.135 0.000 0.788 30 G HN 0.657 nan 8.290 nan 0.000 0.500 31 E N -1.613 118.137 120.200 -0.751 0.000 2.366 31 E HA 0.605 4.955 4.350 -0.000 0.000 0.278 31 E C -0.574 175.891 176.600 -0.224 0.000 0.923 31 E CA -0.757 55.438 56.400 -0.342 0.000 0.761 31 E CB 2.262 31.849 29.700 -0.187 0.000 1.231 31 E HN 0.938 nan 8.360 nan 0.000 0.443 32 G N 1.566 110.202 108.800 -0.273 0.000 2.725 32 G HA2 0.284 4.244 3.960 -0.000 0.000 0.288 32 G HA3 0.284 4.244 3.960 -0.000 0.000 0.288 32 G C -1.433 173.495 174.900 0.048 0.000 1.399 32 G CA -0.648 44.147 45.100 -0.510 0.000 0.859 32 G HN 0.376 nan 8.290 nan 0.000 0.479 33 N N 0.910 119.699 118.700 0.148 0.000 2.501 33 N HA 0.334 5.074 4.740 -0.000 0.000 0.245 33 N C -1.597 174.109 175.510 0.328 0.000 0.974 33 N CA -2.147 51.047 53.050 0.240 0.000 0.941 33 N CB 2.577 41.153 38.487 0.149 0.000 1.122 33 N HN 0.018 nan 8.380 nan 0.000 0.507 34 P HA -0.077 nan 4.420 nan 0.000 0.216 34 P C 0.854 177.937 177.300 -0.362 0.000 1.150 34 P CA 1.303 64.287 63.100 -0.193 0.000 0.837 34 P CB 0.074 31.436 31.700 -0.563 0.000 0.786 35 F N -0.233 119.761 119.950 0.074 0.000 2.698 35 F HA 0.136 4.663 4.527 -0.000 0.000 0.295 35 F C 2.183 178.011 175.800 0.047 0.000 1.124 35 F CA 0.433 58.460 58.000 0.045 0.000 1.426 35 F CB -0.352 38.659 39.000 0.018 0.000 1.120 35 F HN -0.109 nan 8.300 nan 0.000 0.583 36 E N -0.093 120.217 120.200 0.183 0.000 2.442 36 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 36 E C 1.588 178.226 176.600 0.064 0.000 1.030 36 E CA 0.484 56.957 56.400 0.121 0.000 0.869 36 E CB 0.025 29.795 29.700 0.117 0.000 0.857 36 E HN 0.364 nan 8.360 nan 0.000 0.505 37 G N 2.487 111.320 108.800 0.055 0.000 2.176 37 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 37 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 37 G C 0.296 175.181 174.900 -0.024 0.000 1.024 37 G CA 0.695 45.792 45.100 -0.005 0.000 0.755 37 G HN 0.333 nan 8.290 nan 0.000 0.507 38 T N -2.618 111.941 114.554 0.009 0.000 2.908 38 T HA 0.815 5.165 4.350 -0.000 0.000 0.290 38 T C -0.590 174.012 174.700 -0.162 0.000 1.034 38 T CA 0.155 62.199 62.100 -0.094 0.000 1.010 38 T CB 2.580 71.485 68.868 0.062 0.000 1.068 38 T HN 1.373 nan 8.240 nan 0.000 0.481 39 Q N 0.291 119.915 119.800 -0.294 0.000 2.578 39 Q HA 0.659 4.999 4.340 -0.000 0.000 0.284 39 Q C -1.768 174.187 176.000 -0.074 0.000 0.960 39 Q CA -1.071 54.588 55.803 -0.240 0.000 0.809 39 Q CB 2.097 30.595 28.738 -0.400 0.000 1.462 39 Q HN 0.854 nan 8.270 nan 0.000 0.392 40 E N 1.687 121.912 120.200 0.042 0.000 2.372 40 E HA 0.642 4.992 4.350 -0.000 0.000 0.279 40 E C -1.662 174.965 176.600 0.044 0.000 0.946 40 E CA -0.731 55.742 56.400 0.121 0.000 0.769 40 E CB 2.295 32.103 29.700 0.180 0.000 1.230 40 E HN 0.694 nan 8.360 nan 0.000 0.442 41 M N 1.463 121.117 119.600 0.091 0.000 2.622 41 M HA 0.568 5.048 4.480 -0.000 0.000 0.276 41 M C -1.788 174.538 176.300 0.043 0.000 1.265 41 M CA -0.982 54.329 55.300 0.017 0.000 0.850 41 M CB 2.409 35.102 32.600 0.156 0.000 1.720 41 M HN 0.241 nan 8.290 nan 0.000 0.465 42 K N 1.862 122.263 120.400 0.001 0.000 2.206 42 K HA 0.714 5.034 4.320 -0.000 0.000 0.264 42 K C -1.918 174.716 176.600 0.057 0.000 0.967 42 K CA -0.610 55.684 56.287 0.013 0.000 0.844 42 K CB 1.420 33.905 32.500 -0.025 0.000 1.099 42 K HN 0.712 nan 8.250 nan 0.000 0.441 43 I N 3.601 124.219 120.570 0.080 0.000 2.406 43 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 43 I C -0.504 175.697 176.117 0.140 0.000 0.999 43 I CA -0.472 60.916 61.300 0.146 0.000 1.124 43 I CB 1.827 39.955 38.000 0.214 0.000 1.289 43 I HN 0.524 nan 8.210 nan 0.000 0.441 44 E N 5.882 126.163 120.200 0.135 0.000 2.176 44 E HA 0.605 4.955 4.350 -0.000 0.000 0.267 44 E C -1.390 175.301 176.600 0.151 0.000 0.893 44 E CA -0.934 55.528 56.400 0.104 0.000 0.761 44 E CB 1.899 31.629 29.700 0.050 0.000 1.133 44 E HN 0.261 nan 8.360 nan 0.000 0.409 45 V N 5.721 125.731 119.914 0.159 0.000 2.408 45 V HA 0.082 4.202 4.120 -0.000 0.000 0.267 45 V C 1.005 177.166 176.094 0.111 0.000 1.047 45 V CA -0.159 62.244 62.300 0.171 0.000 0.937 45 V CB 0.144 32.072 31.823 0.175 0.000 0.999 45 V HN 0.849 nan 8.190 nan 0.000 0.472 46 I N 1.532 122.170 120.570 0.113 0.000 3.708 46 I HA 0.478 4.648 4.170 -0.000 0.000 0.302 46 I C 0.681 176.854 176.117 0.093 0.000 1.255 46 I CA 0.307 61.659 61.300 0.086 0.000 1.362 46 I CB 0.481 38.527 38.000 0.077 0.000 1.100 46 I HN 0.626 nan 8.210 nan 0.000 0.434 47 E N 0.828 121.094 120.200 0.110 0.000 2.314 47 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 47 E C 0.333 177.022 176.600 0.149 0.000 0.884 47 E CA -0.218 56.261 56.400 0.132 0.000 0.753 47 E CB 1.831 31.635 29.700 0.174 0.000 1.213 47 E HN 0.315 nan 8.360 nan 0.000 0.432 48 G N 2.348 111.248 108.800 0.166 0.000 2.141 48 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.242 48 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.242 48 G C 0.322 175.284 174.900 0.104 0.000 0.982 48 G CA -0.126 45.085 45.100 0.185 0.000 0.662 48 G HN 0.796 nan 8.290 nan 0.000 0.527 49 G N 0.254 109.095 108.800 0.070 0.000 2.425 49 G HA2 0.714 4.674 3.960 -0.000 0.000 0.302 49 G HA3 0.714 4.674 3.960 -0.000 0.000 0.302 49 G C -1.464 173.437 174.900 0.002 0.000 1.159 49 G CA -0.650 44.460 45.100 0.016 0.000 0.865 49 G HN 0.277 nan 8.290 nan 0.000 0.515 50 P HA 0.193 nan 4.420 nan 0.000 0.275 50 P C 0.065 177.287 177.300 -0.131 0.000 1.227 50 P CA -0.366 62.693 63.100 -0.069 0.000 0.781 50 P CB 1.242 32.898 31.700 -0.073 0.000 0.906 51 L N 5.177 126.281 121.223 -0.198 0.000 2.525 51 L HA 0.041 4.381 4.340 -0.000 0.000 0.278 51 L C -0.943 175.630 176.870 -0.495 0.000 1.218 51 L CA -1.056 53.490 54.840 -0.489 0.000 0.878 51 L CB -0.022 41.520 42.059 -0.861 0.000 1.127 51 L HN 0.335 nan 8.230 nan 0.000 0.492 52 P HA 0.074 nan 4.420 nan 0.000 0.256 52 P C -0.775 176.375 177.300 -0.250 0.000 1.384 52 P CA 0.230 63.103 63.100 -0.378 0.000 0.879 52 P CB -0.191 31.178 31.700 -0.551 0.000 1.403 53 F N -2.547 117.250 119.950 -0.256 0.000 2.643 53 F HA 0.789 5.316 4.527 -0.000 0.000 0.314 53 F C -0.674 175.017 175.800 -0.180 0.000 1.096 53 F CA -2.380 55.468 58.000 -0.253 0.000 0.953 53 F CB 0.391 39.179 39.000 -0.352 0.000 1.345 53 F HN -0.207 nan 8.300 nan 0.000 0.468 54 A N 1.496 124.349 122.820 0.055 0.000 2.524 54 A HA 0.200 4.520 4.320 -0.000 0.000 0.250 54 A C 0.586 178.293 177.584 0.205 0.000 1.078 54 A CA -0.210 51.885 52.037 0.096 0.000 0.761 54 A CB -0.616 18.357 19.000 -0.045 0.000 1.012 54 A HN 0.953 nan 8.150 nan 0.000 0.500 55 F N 2.523 122.480 119.950 0.011 0.000 2.250 55 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 55 F C 1.864 177.668 175.800 0.007 0.000 1.077 55 F CA 2.434 60.307 58.000 -0.212 0.000 1.348 55 F CB -0.296 38.258 39.000 -0.743 0.000 1.040 55 F HN 0.852 nan 8.300 nan 0.000 0.509 56 H N 0.311 119.410 119.070 0.049 0.000 2.431 56 H HA -0.218 4.338 4.556 -0.000 0.000 0.297 56 H C 2.228 177.742 175.328 0.310 0.000 1.115 56 H CA 2.025 58.182 56.048 0.182 0.000 1.277 56 H CB -0.980 28.701 29.762 -0.135 0.000 1.372 56 H HN 0.555 nan 8.280 nan 0.000 0.516 57 I N -1.811 118.898 120.570 0.231 0.000 3.001 57 I HA -0.078 4.092 4.170 -0.000 0.000 0.268 57 I C 1.083 177.253 176.117 0.088 0.000 1.267 57 I CA 1.228 62.669 61.300 0.235 0.000 1.472 57 I CB -0.175 37.781 38.000 -0.073 0.000 1.089 57 I HN 0.123 nan 8.210 nan 0.000 0.468 58 L N 0.007 121.121 121.223 -0.180 0.000 2.585 58 L HA 0.173 4.513 4.340 -0.000 0.000 0.226 58 L C 2.330 179.044 176.870 -0.261 0.000 1.113 58 L CA -0.001 54.659 54.840 -0.300 0.000 0.876 58 L CB -0.181 41.478 42.059 -0.667 0.000 1.072 58 L HN 0.128 nan 8.230 nan 0.000 0.468 59 S N 0.317 115.931 115.700 -0.143 0.000 2.370 59 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 59 S C 2.018 176.588 174.600 -0.051 0.000 1.033 59 S CA 2.179 60.375 58.200 -0.007 0.000 1.011 59 S CB -0.303 62.993 63.200 0.161 0.000 0.852 59 S HN 0.624 nan 8.310 nan 0.000 0.457 60 T N -1.072 113.404 114.554 -0.130 0.000 3.160 60 T HA 0.195 4.545 4.350 -0.000 0.000 0.257 60 T C 1.253 175.891 174.700 -0.103 0.000 1.147 60 T CA 0.672 62.645 62.100 -0.212 0.000 1.064 60 T CB -0.025 68.643 68.868 -0.334 0.000 0.949 60 T HN 0.193 nan 8.240 nan 0.000 0.526 61 S N 0.385 116.138 115.700 0.088 0.000 2.526 61 S HA 0.258 4.728 4.470 -0.000 0.000 0.220 61 S C 1.339 176.111 174.600 0.285 0.000 1.017 61 S CA -0.199 58.204 58.200 0.338 0.000 0.930 61 S CB -0.181 63.207 63.200 0.313 0.000 0.856 61 S HN 0.899 nan 8.310 nan 0.000 0.497 67 K N 0.743 121.013 120.400 -0.217 0.000 2.487 67 K HA 0.104 4.424 4.320 -0.000 0.000 0.192 67 K C 1.468 177.788 176.600 -0.466 0.000 1.027 67 K CA 0.552 56.472 56.287 -0.611 0.000 1.054 67 K CB -0.293 31.253 32.500 -1.591 0.000 0.824 67 K HN 0.530 nan 8.250 nan 0.000 0.510 68 T N 0.569 115.031 114.554 -0.155 0.000 2.962 68 T HA -0.023 4.327 4.350 -0.000 0.000 0.270 68 T C 0.408 174.757 174.700 -0.584 0.000 1.088 68 T CA 0.759 62.690 62.100 -0.283 0.000 1.127 68 T CB -0.145 68.490 68.868 -0.387 0.000 0.883 68 T HN 0.067 nan 8.240 nan 0.000 0.493 69 F N 1.864 121.740 119.950 -0.124 0.000 2.359 69 F HA 0.502 5.029 4.527 0.000 0.000 0.355 69 F C -0.028 175.648 175.800 -0.207 0.000 1.132 69 F CA -0.777 57.131 58.000 -0.153 0.000 1.246 69 F CB -0.117 38.817 39.000 -0.111 0.000 1.569 69 F HN -0.039 nan 8.300 nan 0.000 0.561 70 I N 1.725 122.206 120.570 -0.149 0.000 2.619 70 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 70 I C -0.473 175.495 176.117 -0.248 0.000 1.100 70 I CA -1.096 60.029 61.300 -0.292 0.000 1.043 70 I CB 2.552 40.245 38.000 -0.510 0.000 1.239 70 I HN 0.181 nan 8.210 nan 0.000 0.420 71 K N 6.059 126.317 120.400 -0.237 0.000 2.263 71 K HA 0.344 4.664 4.320 -0.000 0.000 0.282 71 K C -1.558 174.928 176.600 -0.189 0.000 1.089 71 K CA -0.257 55.968 56.287 -0.103 0.000 0.907 71 K CB 0.370 32.845 32.500 -0.041 0.000 1.148 71 K HN 0.418 nan 8.250 nan 0.000 0.470 72 Y N 3.288 123.583 120.300 -0.008 0.000 2.326 72 Y HA 0.190 4.740 4.550 0.000 0.000 0.337 72 Y C 0.568 176.443 175.900 -0.041 0.000 1.023 72 Y CA -0.649 57.416 58.100 -0.058 0.000 1.143 72 Y CB 1.390 39.800 38.460 -0.084 0.000 1.183 72 Y HN 0.340 nan 8.280 nan 0.000 0.485 73 V N -0.838 119.122 119.914 0.076 0.000 3.193 73 V HA 0.581 4.701 4.120 -0.000 0.000 0.320 73 V C 0.453 176.550 176.094 0.004 0.000 1.112 73 V CA -0.945 61.381 62.300 0.043 0.000 1.026 73 V CB 1.396 33.238 31.823 0.030 0.000 1.128 73 V HN 0.864 nan 8.190 nan 0.000 0.452 74 S N 0.530 116.253 115.700 0.038 0.000 3.521 74 S HA -0.142 4.328 4.470 -0.000 0.000 0.328 74 S C 1.368 176.010 174.600 0.070 0.000 1.165 74 S CA 1.588 59.835 58.200 0.080 0.000 0.941 74 S CB -1.750 61.533 63.200 0.138 0.000 0.951 74 S HN 2.792 nan 8.310 nan 0.000 0.539 75 G N -0.095 108.720 108.800 0.025 0.000 2.155 75 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.257 75 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.257 75 G C 0.082 174.947 174.900 -0.057 0.000 0.983 75 G CA 0.258 45.358 45.100 0.000 0.000 0.676 75 G HN 0.794 nan 8.290 nan 0.000 0.528 76 I N 2.081 122.568 120.570 -0.138 0.000 2.668 76 I HA 0.158 4.327 4.170 -0.000 0.000 0.285 76 I C -1.381 174.493 176.117 -0.404 0.000 1.168 76 I CA -1.522 59.602 61.300 -0.293 0.000 1.424 76 I CB 0.566 38.282 38.000 -0.473 0.000 1.377 76 I HN -0.063 nan 8.210 nan 0.000 0.560 77 P HA -0.026 nan 4.420 nan 0.000 0.269 77 P C -0.727 176.205 177.300 -0.615 0.000 1.209 77 P CA -0.085 62.805 63.100 -0.350 0.000 0.776 77 P CB 0.452 32.029 31.700 -0.205 0.000 0.876 78 D N 1.822 121.918 120.400 -0.507 0.000 2.485 78 D HA 0.038 4.678 4.640 -0.000 0.000 0.229 78 D C 0.590 176.724 176.300 -0.275 0.000 1.101 78 D CA -0.537 53.137 54.000 -0.543 0.000 0.906 78 D CB -0.076 40.579 40.800 -0.243 0.000 1.019 78 D HN 0.301 nan 8.370 nan 0.000 0.516 79 Y N 3.676 123.651 120.300 -0.541 0.000 2.207 79 Y HA -0.227 4.323 4.550 -0.000 0.000 0.287 79 Y C 1.126 176.674 175.900 -0.587 0.000 1.156 79 Y CA 1.771 59.504 58.100 -0.612 0.000 1.182 79 Y CB -0.135 37.791 38.460 -0.890 0.000 0.979 79 Y HN 0.351 nan 8.280 nan 0.000 0.521 80 F N -0.011 119.812 119.950 -0.212 0.000 2.098 80 F HA -0.094 4.433 4.527 0.000 0.000 0.294 80 F C 2.327 178.115 175.800 -0.021 0.000 1.107 80 F CA 1.453 59.231 58.000 -0.370 0.000 1.234 80 F CB -0.465 38.302 39.000 -0.388 0.000 1.002 80 F HN -0.225 nan 8.300 nan 0.000 0.472 81 K N 0.209 120.746 120.400 0.228 0.000 2.148 81 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 81 K C 1.902 178.634 176.600 0.220 0.000 1.050 81 K CA 1.166 57.625 56.287 0.286 0.000 0.942 81 K CB -0.330 32.242 32.500 0.119 0.000 0.724 81 K HN 0.388 nan 8.250 nan 0.000 0.446 82 Q N 0.100 119.914 119.800 0.023 0.000 2.364 82 Q HA -0.046 4.294 4.340 -0.000 0.000 0.207 82 Q C 1.553 177.504 176.000 -0.083 0.000 0.970 82 Q CA 0.874 56.656 55.803 -0.035 0.000 0.888 82 Q CB 0.161 28.823 28.738 -0.128 0.000 0.951 82 Q HN 0.136 nan 8.270 nan 0.000 0.469 83 S N -0.120 115.475 115.700 -0.175 0.000 2.562 83 S HA 0.064 4.534 4.470 -0.000 0.000 0.221 83 S C 0.072 174.496 174.600 -0.294 0.000 0.975 83 S CA 0.115 58.139 58.200 -0.295 0.000 0.918 83 S CB 0.082 63.045 63.200 -0.396 0.000 0.772 83 S HN 0.160 nan 8.310 nan 0.000 0.531 84 F N 2.086 122.063 119.950 0.045 0.000 2.370 84 F HA 0.302 4.829 4.527 -0.000 0.000 0.324 84 F C -1.201 174.617 175.800 0.030 0.000 1.116 84 F CA -2.115 55.917 58.000 0.054 0.000 1.123 84 F CB 0.455 39.494 39.000 0.065 0.000 1.238 84 F HN -0.096 nan 8.300 nan 0.000 0.536 85 P HA 0.002 nan 4.420 nan 0.000 0.245 85 P C 0.437 177.841 177.300 0.174 0.000 1.206 85 P CA 0.785 64.050 63.100 0.274 0.000 0.781 85 P CB 0.266 32.062 31.700 0.161 0.000 0.994 86 E N 0.411 120.626 120.200 0.026 0.000 2.106 86 E HA 0.179 4.529 4.350 -0.000 0.000 0.192 86 E C 1.441 177.967 176.600 -0.123 0.000 0.984 86 E CA 1.310 57.691 56.400 -0.032 0.000 0.806 86 E CB -0.682 28.987 29.700 -0.052 0.000 0.750 86 E HN 0.320 nan 8.360 nan 0.000 0.458 87 G N -0.487 108.082 108.800 -0.386 0.000 2.548 87 G HA2 0.021 3.981 3.960 -0.000 0.000 0.208 87 G HA3 0.021 3.981 3.960 -0.000 0.000 0.208 87 G C -0.699 174.057 174.900 -0.240 0.000 1.308 87 G CA -0.514 44.234 45.100 -0.587 0.000 0.924 87 G HN 0.418 nan 8.290 nan 0.000 0.540 88 F N -2.135 117.686 119.950 -0.215 0.000 2.741 88 F HA 0.865 5.392 4.527 -0.000 0.000 0.311 88 F C -0.091 175.723 175.800 0.022 0.000 1.149 88 F CA -0.168 57.793 58.000 -0.065 0.000 0.930 88 F CB 1.240 40.242 39.000 0.003 0.000 1.312 88 F HN 1.390 nan 8.300 nan 0.000 0.450 89 T N -1.192 113.548 114.554 0.310 0.000 2.926 89 T HA 0.800 5.150 4.350 -0.000 0.000 0.289 89 T C -1.354 173.581 174.700 0.391 0.000 1.054 89 T CA -0.574 61.593 62.100 0.111 0.000 1.015 89 T CB 2.353 71.230 68.868 0.015 0.000 1.167 89 T HN 1.348 nan 8.240 nan 0.000 0.526 90 W N 0.477 121.815 121.300 0.063 0.000 3.062 90 W HA 0.742 5.402 4.660 -0.000 0.000 0.336 90 W C -1.591 174.877 176.519 -0.086 0.000 1.224 90 W CA -1.042 56.324 57.345 0.035 0.000 1.159 90 W CB 1.120 30.653 29.460 0.122 0.000 1.454 90 W HN 1.057 nan 8.180 nan 0.000 0.569 91 E N 1.904 122.288 120.200 0.307 0.000 2.343 91 E HA 0.739 5.089 4.350 -0.000 0.000 0.278 91 E C -1.741 175.006 176.600 0.245 0.000 0.910 91 E CA -1.110 55.417 56.400 0.212 0.000 0.757 91 E CB 3.481 33.270 29.700 0.149 0.000 1.218 91 E HN 0.567 nan 8.360 nan 0.000 0.435 92 R N 1.180 121.835 120.500 0.258 0.000 2.643 92 R HA 0.416 4.756 4.340 -0.000 0.000 0.269 92 R C -1.630 174.768 176.300 0.164 0.000 1.037 92 R CA -0.412 55.800 56.100 0.186 0.000 0.894 92 R CB 2.687 33.117 30.300 0.217 0.000 1.238 92 R HN 0.666 nan 8.270 nan 0.000 0.459 93 T N 2.141 116.776 114.554 0.135 0.000 2.812 93 T HA 0.350 4.700 4.350 -0.000 0.000 0.282 93 T C -0.913 173.914 174.700 0.211 0.000 0.990 93 T CA -0.370 61.826 62.100 0.160 0.000 0.960 93 T CB 1.703 70.628 68.868 0.096 0.000 0.948 93 T HN 0.442 nan 8.240 nan 0.000 0.438 94 T N 3.418 118.101 114.554 0.215 0.000 2.749 94 T HA 0.448 4.798 4.350 -0.000 0.000 0.287 94 T C 0.048 174.836 174.700 0.146 0.000 0.970 94 T CA -0.476 61.709 62.100 0.141 0.000 0.980 94 T CB 0.832 69.757 68.868 0.095 0.000 0.924 94 T HN 0.472 nan 8.240 nan 0.000 0.456 95 T N 4.099 118.678 114.554 0.042 0.000 2.758 95 T HA 0.414 4.764 4.350 -0.000 0.000 0.285 95 T C -0.614 173.969 174.700 -0.195 0.000 0.981 95 T CA -0.413 61.602 62.100 -0.143 0.000 0.965 95 T CB 0.159 69.000 68.868 -0.045 0.000 0.927 95 T HN 0.362 nan 8.240 nan 0.000 0.448 96 Y N 1.973 122.133 120.300 -0.234 0.000 2.320 96 Y HA 0.201 4.751 4.550 0.000 0.000 0.324 96 Y C 1.881 177.704 175.900 -0.127 0.000 1.190 96 Y CA -1.078 56.967 58.100 -0.091 0.000 1.215 96 Y CB 0.859 39.306 38.460 -0.023 0.000 1.221 96 Y HN 0.734 nan 8.280 nan 0.000 0.486 97 E N -0.281 119.971 120.200 0.087 0.000 2.409 97 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 97 E C 0.155 176.770 176.600 0.026 0.000 1.024 97 E CA 1.335 57.758 56.400 0.038 0.000 0.861 97 E CB -0.097 29.633 29.700 0.051 0.000 0.788 97 E HN 0.727 nan 8.360 nan 0.000 0.521 98 D N -0.466 119.963 120.400 0.048 0.000 2.368 98 D HA 0.138 4.778 4.640 -0.000 0.000 0.218 98 D C 1.239 177.517 176.300 -0.036 0.000 1.112 98 D CA 0.309 54.322 54.000 0.021 0.000 0.834 98 D CB 0.643 41.473 40.800 0.050 0.000 0.953 98 D HN 0.308 nan 8.370 nan 0.000 0.505 99 G N -0.767 107.962 108.800 -0.120 0.000 2.253 99 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.209 99 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.209 99 G C 0.696 175.358 174.900 -0.396 0.000 0.997 99 G CA -0.174 44.804 45.100 -0.202 0.000 0.640 99 G HN 0.731 nan 8.290 nan 0.000 0.496 100 G N -0.010 108.497 108.800 -0.489 0.000 2.491 100 G HA2 0.523 4.483 3.960 -0.000 0.000 0.242 100 G HA3 0.523 4.483 3.960 -0.000 0.000 0.242 100 G C -0.590 173.806 174.900 -0.841 0.000 1.266 100 G CA -0.084 44.364 45.100 -1.087 0.000 0.844 100 G HN 0.382 nan 8.290 nan 0.000 0.571 101 F N 0.610 120.177 119.950 -0.639 0.000 2.551 101 F HA 0.472 4.999 4.527 -0.000 0.000 0.316 101 F C -0.170 175.639 175.800 0.015 0.000 1.089 101 F CA -1.041 56.871 58.000 -0.147 0.000 0.915 101 F CB 2.428 41.372 39.000 -0.094 0.000 1.186 101 F HN 0.184 nan 8.300 nan 0.000 0.456 102 L N 3.204 124.684 121.223 0.428 0.000 2.372 102 L HA 0.566 4.906 4.340 -0.000 0.000 0.274 102 L C -1.075 175.971 176.870 0.293 0.000 0.988 102 L CA 0.029 55.112 54.840 0.405 0.000 0.833 102 L CB 1.409 43.777 42.059 0.516 0.000 1.236 102 L HN 0.624 nan 8.230 nan 0.000 0.410 103 T N 3.927 118.614 114.554 0.221 0.000 2.823 103 T HA 0.860 5.210 4.350 -0.000 0.000 0.279 103 T C -0.327 174.466 174.700 0.155 0.000 0.998 103 T CA -0.409 61.791 62.100 0.167 0.000 0.994 103 T CB 1.818 70.747 68.868 0.101 0.000 0.960 103 T HN 0.763 nan 8.240 nan 0.000 0.448 104 A N 2.419 125.335 122.820 0.161 0.000 2.515 104 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 104 A C -1.512 176.065 177.584 -0.012 0.000 1.059 104 A CA -0.713 51.380 52.037 0.092 0.000 0.698 104 A CB 1.279 20.392 19.000 0.188 0.000 1.289 104 A HN 0.939 nan 8.150 nan 0.000 0.404 105 H N 0.946 119.872 119.070 -0.241 0.000 2.538 105 H HA 0.712 5.267 4.556 -0.000 0.000 0.353 105 H C -0.702 174.273 175.328 -0.589 0.000 1.109 105 H CA -0.196 55.633 56.048 -0.364 0.000 1.192 105 H CB 1.410 31.051 29.762 -0.202 0.000 1.555 105 H HN 0.614 nan 8.280 nan 0.000 0.518 106 Q N 3.675 122.511 119.800 -1.608 0.000 2.359 106 Q HA 0.218 4.558 4.340 -0.000 0.000 0.274 106 Q C -1.712 173.644 176.000 -1.074 0.000 1.074 106 Q CA -0.797 54.208 55.803 -1.330 0.000 0.810 106 Q CB 2.374 29.985 28.738 -1.878 0.000 1.342 106 Q HN 0.893 nan 8.270 nan 0.000 0.427 107 D N 1.768 121.821 120.400 -0.578 0.000 2.278 107 D HA 0.417 5.056 4.640 -0.000 0.000 0.245 107 D C -1.176 174.971 176.300 -0.255 0.000 1.052 107 D CA -0.138 53.658 54.000 -0.340 0.000 0.834 107 D CB 1.575 42.290 40.800 -0.142 0.000 1.194 107 D HN 0.386 nan 8.370 nan 0.000 0.481 108 T N 2.283 116.632 114.554 -0.342 0.000 2.791 108 T HA 0.410 4.760 4.350 -0.000 0.000 0.288 108 T C -0.405 174.204 174.700 -0.151 0.000 0.999 108 T CA -0.437 61.489 62.100 -0.291 0.000 0.952 108 T CB 1.361 69.696 68.868 -0.889 0.000 0.938 108 T HN 0.183 nan 8.240 nan 0.000 0.444 109 S N 2.141 117.878 115.700 0.061 0.000 2.671 109 S HA 0.786 5.256 4.470 -0.000 0.000 0.299 109 S C -1.364 173.373 174.600 0.228 0.000 1.116 109 S CA -0.770 57.498 58.200 0.112 0.000 0.912 109 S CB 1.640 64.877 63.200 0.063 0.000 1.130 109 S HN 0.559 nan 8.310 nan 0.000 0.501 110 L N 2.187 123.549 121.223 0.232 0.000 2.372 110 L HA 0.581 4.921 4.340 -0.000 0.000 0.274 110 L C -1.854 175.081 176.870 0.108 0.000 0.988 110 L CA -0.211 54.737 54.840 0.181 0.000 0.833 110 L CB 1.437 43.638 42.059 0.236 0.000 1.236 110 L HN 0.423 nan 8.230 nan 0.000 0.410 111 D N 5.010 125.452 120.400 0.069 0.000 2.472 111 D HA 0.601 5.241 4.640 -0.000 0.000 0.234 111 D C 0.772 177.094 176.300 0.037 0.000 1.088 111 D CA 0.898 54.928 54.000 0.050 0.000 0.882 111 D CB 1.487 42.311 40.800 0.040 0.000 1.037 111 D HN 0.874 nan 8.370 nan 0.000 0.520 112 G N 3.779 112.602 108.800 0.039 0.000 2.574 112 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.301 112 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.301 112 G C 0.580 175.495 174.900 0.024 0.000 1.166 112 G CA 0.230 45.348 45.100 0.030 0.000 0.971 112 G HN 0.459 nan 8.290 nan 0.000 0.542 113 D N 0.096 120.507 120.400 0.017 0.000 2.349 113 D HA 0.255 4.895 4.640 -0.000 0.000 0.214 113 D C 0.687 176.993 176.300 0.009 0.000 1.063 113 D CA 0.584 54.590 54.000 0.010 0.000 0.847 113 D CB 0.181 40.990 40.800 0.016 0.000 0.933 113 D HN 0.539 nan 8.370 nan 0.000 0.513 114 C N 1.922 121.231 119.300 0.014 0.000 2.265 114 C HA 0.451 4.911 4.460 -0.000 0.000 0.332 114 C C 0.274 175.278 174.990 0.022 0.000 1.248 114 C CA -0.898 58.131 59.018 0.017 0.000 1.727 114 C CB -1.294 26.452 27.740 0.010 0.000 2.348 114 C HN 0.125 nan 8.230 nan 0.000 0.519 115 L N 6.534 127.775 121.223 0.031 0.000 2.367 115 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 115 L C -0.168 176.661 176.870 -0.068 0.000 1.129 115 L CA -0.027 54.827 54.840 0.023 0.000 0.839 115 L CB 1.069 43.165 42.059 0.061 0.000 1.133 115 L HN 0.448 nan 8.230 nan 0.000 0.453 116 V N 3.705 123.624 119.914 0.009 0.000 2.444 116 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 116 V C -0.856 175.348 176.094 0.184 0.000 1.022 116 V CA -0.729 61.581 62.300 0.017 0.000 0.850 116 V CB 1.374 33.228 31.823 0.052 0.000 0.992 116 V HN 0.329 nan 8.190 nan 0.000 0.426 117 Y N 3.006 123.346 120.300 0.067 0.000 2.335 117 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 117 Y C 0.160 176.060 175.900 0.000 0.000 0.977 117 Y CA -1.883 56.227 58.100 0.016 0.000 1.114 117 Y CB 1.733 40.233 38.460 0.067 0.000 1.182 117 Y HN 0.542 nan 8.280 nan 0.000 0.463 118 K N 2.861 123.314 120.400 0.087 0.000 2.413 118 K HA 0.735 5.054 4.320 -0.000 0.000 0.257 118 K C -1.916 174.640 176.600 -0.073 0.000 0.946 118 K CA -0.500 55.801 56.287 0.024 0.000 0.823 118 K CB 1.177 33.682 32.500 0.009 0.000 1.109 118 K HN 0.480 nan 8.250 nan 0.000 0.427 119 V N 4.044 123.935 119.914 -0.038 0.000 2.540 119 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 119 V C -0.755 175.307 176.094 -0.054 0.000 1.035 119 V CA -0.972 61.269 62.300 -0.099 0.000 0.873 119 V CB 1.736 33.547 31.823 -0.019 0.000 0.992 119 V HN 0.709 nan 8.190 nan 0.000 0.428 120 K N 4.641 125.003 120.400 -0.064 0.000 2.244 120 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 120 K C -1.313 175.285 176.600 -0.005 0.000 0.951 120 K CA -0.499 55.774 56.287 -0.023 0.000 0.826 120 K CB 2.422 34.931 32.500 0.016 0.000 1.108 120 K HN 0.524 nan 8.250 nan 0.000 0.433 121 I N 3.625 124.196 120.570 0.001 0.000 2.582 121 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 121 I C -1.169 174.994 176.117 0.077 0.000 1.066 121 I CA -0.783 60.560 61.300 0.071 0.000 1.053 121 I CB 1.729 39.822 38.000 0.154 0.000 1.241 121 I HN 0.341 nan 8.210 nan 0.000 0.421 122 L N 5.369 126.656 121.223 0.106 0.000 2.404 122 L HA 0.697 5.037 4.340 -0.000 0.000 0.272 122 L C -0.122 176.839 176.870 0.153 0.000 0.980 122 L CA -0.449 54.458 54.840 0.111 0.000 0.836 122 L CB 1.951 44.051 42.059 0.068 0.000 1.238 122 L HN 0.679 nan 8.230 nan 0.000 0.408 123 G N 2.689 111.599 108.800 0.182 0.000 2.452 123 G HA2 0.708 4.668 3.960 -0.000 0.000 0.324 123 G HA3 0.708 4.668 3.960 -0.000 0.000 0.324 123 G C -1.322 173.732 174.900 0.257 0.000 1.214 123 G CA -0.444 44.827 45.100 0.285 0.000 0.947 123 G HN 0.680 nan 8.290 nan 0.000 0.478 124 N N 0.239 119.062 118.700 0.206 0.000 2.823 124 N HA 0.194 4.934 4.740 -0.000 0.000 0.251 124 N C -0.284 175.201 175.510 -0.041 0.000 1.392 124 N CA -0.915 52.206 53.050 0.119 0.000 0.864 124 N CB 1.307 39.836 38.487 0.070 0.000 1.481 124 N HN 0.402 nan 8.380 nan 0.000 0.508 125 N N -1.082 117.636 118.700 0.030 0.000 2.800 125 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 125 N C -1.134 174.315 175.510 -0.102 0.000 1.078 125 N CA 0.745 53.794 53.050 -0.002 0.000 0.804 125 N CB -1.362 37.172 38.487 0.079 0.000 1.135 125 N HN 0.477 nan 8.380 nan 0.000 0.565 126 F N 2.080 122.038 119.950 0.014 0.000 2.495 126 F HA 0.210 4.737 4.527 -0.000 0.000 0.365 126 F C -1.299 174.493 175.800 -0.013 0.000 1.090 126 F CA -1.252 56.722 58.000 -0.044 0.000 1.235 126 F CB 0.305 39.245 39.000 -0.101 0.000 1.119 126 F HN -0.111 nan 8.300 nan 0.000 0.562 127 P HA 0.063 nan 4.420 nan 0.000 0.271 127 P C 0.007 177.364 177.300 0.095 0.000 1.216 127 P CA -0.071 63.082 63.100 0.089 0.000 0.776 127 P CB 1.074 32.809 31.700 0.057 0.000 0.881 128 A N 3.382 126.249 122.820 0.079 0.000 2.019 128 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 128 A C 1.260 178.874 177.584 0.051 0.000 1.164 128 A CA 1.893 53.974 52.037 0.074 0.000 0.644 128 A CB -0.956 18.084 19.000 0.067 0.000 0.805 128 A HN 0.615 nan 8.150 nan 0.000 0.449 129 D N -1.050 119.374 120.400 0.040 0.000 2.340 129 D HA 0.254 4.894 4.640 -0.000 0.000 0.217 129 D C 0.859 177.168 176.300 0.016 0.000 1.081 129 D CA 0.452 54.467 54.000 0.024 0.000 0.842 129 D CB -0.674 40.138 40.800 0.020 0.000 0.934 129 D HN 0.271 nan 8.370 nan 0.000 0.511 130 G N 1.412 110.227 108.800 0.025 0.000 2.580 130 G HA2 0.336 4.296 3.960 -0.000 0.000 0.278 130 G HA3 0.336 4.296 3.960 -0.000 0.000 0.278 130 G C -1.394 173.494 174.900 -0.020 0.000 1.212 130 G CA -1.204 43.904 45.100 0.013 0.000 0.939 130 G HN -0.124 nan 8.290 nan 0.000 0.513 131 P HA -0.082 nan 4.420 nan 0.000 0.220 131 P C 1.888 179.106 177.300 -0.136 0.000 1.148 131 P CA 0.535 63.575 63.100 -0.099 0.000 0.803 131 P CB 0.184 31.807 31.700 -0.129 0.000 0.782 132 V N 0.264 120.090 119.914 -0.147 0.000 2.244 132 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 132 V C 2.654 178.661 176.094 -0.144 0.000 1.042 132 V CA 1.795 63.957 62.300 -0.229 0.000 1.006 132 V CB -1.090 30.455 31.823 -0.464 0.000 0.641 132 V HN 0.026 nan 8.190 nan 0.000 0.446 133 M N -0.582 118.970 119.600 -0.081 0.000 2.394 133 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 133 M C 1.984 178.277 176.300 -0.013 0.000 1.073 133 M CA 1.134 56.426 55.300 -0.013 0.000 1.111 133 M CB -1.006 31.624 32.600 0.051 0.000 1.401 133 M HN 0.350 nan 8.290 nan 0.000 0.448 134 Q N 0.104 119.886 119.800 -0.029 0.000 2.472 134 Q HA -0.004 4.336 4.340 -0.000 0.000 0.208 134 Q C 0.198 176.168 176.000 -0.050 0.000 0.958 134 Q CA 0.100 55.883 55.803 -0.032 0.000 0.932 134 Q CB -0.587 28.131 28.738 -0.032 0.000 1.007 134 Q HN 0.504 nan 8.270 nan 0.000 0.508 135 N N 1.452 120.113 118.700 -0.066 0.000 2.714 135 N HA -0.188 4.552 4.740 -0.000 0.000 0.253 135 N C -1.167 174.296 175.510 -0.077 0.000 1.024 135 N CA 0.667 53.677 53.050 -0.068 0.000 0.726 135 N CB -0.929 37.528 38.487 -0.050 0.000 0.908 135 N HN 0.226 nan 8.380 nan 0.000 0.542 136 K N -0.509 119.822 120.400 -0.115 0.000 3.206 136 K HA 0.463 4.782 4.320 -0.000 0.000 0.180 136 K C 0.523 177.001 176.600 -0.204 0.000 1.088 136 K CA 0.274 56.487 56.287 -0.124 0.000 0.872 136 K CB 0.448 32.896 32.500 -0.087 0.000 0.976 136 K HN 0.276 nan 8.250 nan 0.000 0.564 137 A N 0.778 123.390 122.820 -0.345 0.000 2.195 137 A HA 0.389 4.709 4.320 -0.000 0.000 0.210 137 A C 1.268 178.521 177.584 -0.551 0.000 1.165 137 A CA 0.854 52.556 52.037 -0.558 0.000 0.806 137 A CB -0.196 18.204 19.000 -0.999 0.000 0.847 137 A HN 0.647 nan 8.150 nan 0.000 0.482 138 G N 0.628 109.227 108.800 -0.336 0.000 2.559 138 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.282 138 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.282 138 G C 0.179 175.065 174.900 -0.024 0.000 1.177 138 G CA 0.513 45.512 45.100 -0.168 0.000 0.960 138 G HN 1.429 nan 8.290 nan 0.000 0.540 139 R N -1.340 119.128 120.500 -0.052 0.000 2.643 139 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 139 R C -1.175 175.144 176.300 0.030 0.000 1.037 139 R CA -1.077 55.072 56.100 0.081 0.000 0.894 139 R CB 0.736 31.105 30.300 0.114 0.000 1.238 139 R HN 0.555 nan 8.270 nan 0.000 0.459 140 W N 2.013 123.448 121.300 0.225 0.000 2.190 140 W HA 0.177 4.837 4.660 0.000 0.000 0.330 140 W C 0.609 177.212 176.519 0.139 0.000 1.299 140 W CA -0.218 57.230 57.345 0.172 0.000 1.215 140 W CB 0.641 30.189 29.460 0.148 0.000 1.147 140 W HN 0.306 nan 8.180 nan 0.000 0.563 141 E N 3.187 123.645 120.200 0.430 0.000 2.392 141 E HA 0.150 4.500 4.350 -0.000 0.000 0.256 141 E C -1.809 174.931 176.600 0.233 0.000 1.145 141 E CA -1.471 55.102 56.400 0.288 0.000 0.929 141 E CB -0.291 29.554 29.700 0.241 0.000 0.998 141 E HN 0.041 nan 8.360 nan 0.000 0.442 142 P HA 0.207 nan 4.420 nan 0.000 0.271 142 P C -0.298 177.046 177.300 0.073 0.000 1.244 142 P CA -0.190 62.975 63.100 0.108 0.000 0.793 142 P CB 0.523 32.274 31.700 0.086 0.000 0.984 143 G N -1.403 107.427 108.800 0.049 0.000 2.649 143 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 143 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 143 G C -1.813 173.114 174.900 0.044 0.000 1.426 143 G CA -0.464 44.649 45.100 0.021 0.000 0.794 143 G HN 0.401 nan 8.290 nan 0.000 0.483 144 T N 0.509 115.082 114.554 0.032 0.000 2.879 144 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 144 T C -0.784 173.959 174.700 0.072 0.000 0.993 144 T CA -0.470 61.674 62.100 0.074 0.000 0.975 144 T CB 1.966 70.871 68.868 0.061 0.000 0.981 144 T HN 0.559 nan 8.240 nan 0.000 0.439 145 E N 3.395 123.648 120.200 0.089 0.000 2.216 145 E HA 0.502 4.851 4.350 -0.000 0.000 0.279 145 E C -0.270 176.324 176.600 -0.011 0.000 0.997 145 E CA -0.854 55.560 56.400 0.023 0.000 0.817 145 E CB 0.782 30.481 29.700 -0.001 0.000 1.096 145 E HN 0.687 nan 8.360 nan 0.000 0.393 146 I N 1.190 121.721 120.570 -0.064 0.000 2.365 146 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 146 I C -0.941 174.968 176.117 -0.346 0.000 1.004 146 I CA -0.823 60.287 61.300 -0.318 0.000 1.311 146 I CB 1.363 39.251 38.000 -0.187 0.000 1.401 146 I HN 0.099 nan 8.210 nan 0.000 0.491 147 V N 7.324 126.825 119.914 -0.688 0.000 2.577 147 V HA 0.601 4.721 4.120 -0.000 0.000 0.303 147 V C -0.885 174.895 176.094 -0.524 0.000 1.042 147 V CA -0.470 61.488 62.300 -0.570 0.000 0.872 147 V CB 1.392 32.819 31.823 -0.659 0.000 0.998 147 V HN 0.846 nan 8.190 nan 0.000 0.423 148 Y N 0.762 120.831 120.300 -0.386 0.000 2.592 148 Y HA 0.657 5.207 4.550 -0.000 0.000 0.334 148 Y C -0.574 175.256 175.900 -0.116 0.000 1.136 148 Y CA -1.199 56.774 58.100 -0.212 0.000 1.042 148 Y CB 1.316 39.739 38.460 -0.060 0.000 1.325 148 Y HN 0.613 nan 8.280 nan 0.000 0.457 149 E N 1.998 122.198 120.200 0.000 0.000 2.338 149 E HA 0.511 4.861 4.350 -0.000 0.000 0.272 149 E C -1.165 175.441 176.600 0.010 0.000 1.029 149 E CA -0.716 55.643 56.400 -0.069 0.000 0.872 149 E CB 1.353 31.043 29.700 -0.016 0.000 1.015 149 E HN 0.836 nan 8.360 nan 0.000 0.417 150 V N 1.501 121.379 119.914 -0.059 0.000 2.777 150 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 150 V C -1.058 175.027 176.094 -0.015 0.000 1.112 150 V CA -0.298 62.002 62.300 -0.001 0.000 0.917 150 V CB 1.667 33.494 31.823 0.006 0.000 1.018 150 V HN 0.927 nan 8.190 nan 0.000 0.426 151 D N 2.385 122.791 120.400 0.010 0.000 2.737 151 D HA -0.052 4.588 4.640 -0.000 0.000 0.233 151 D C 1.200 177.504 176.300 0.007 0.000 1.155 151 D CA 1.868 55.874 54.000 0.009 0.000 0.667 151 D CB -1.692 39.113 40.800 0.009 0.000 1.060 151 D HN 2.598 nan 8.370 nan 0.000 0.427 152 G N -2.441 106.362 108.800 0.004 0.000 2.153 152 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.252 152 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.252 152 G C 0.362 175.277 174.900 0.025 0.000 0.994 152 G CA 1.024 46.133 45.100 0.016 0.000 0.698 152 G HN 1.724 nan 8.290 nan 0.000 0.521 153 V N -3.012 116.887 119.914 -0.025 0.000 3.155 153 V HA 0.894 5.014 4.120 -0.000 0.000 0.313 153 V C 0.401 176.350 176.094 -0.241 0.000 1.162 153 V CA -1.756 60.508 62.300 -0.061 0.000 1.048 153 V CB 2.075 33.900 31.823 0.003 0.000 1.092 153 V HN 0.315 nan 8.190 nan 0.000 0.447 154 L N 2.017 123.014 121.223 -0.376 0.000 2.295 154 L HA 0.649 4.989 4.340 -0.000 0.000 0.285 154 L C 0.112 176.843 176.870 -0.231 0.000 1.035 154 L CA -0.694 53.908 54.840 -0.396 0.000 0.806 154 L CB 1.504 43.224 42.059 -0.566 0.000 1.214 154 L HN 0.628 nan 8.230 nan 0.000 0.426 155 R N 1.693 121.931 120.500 -0.436 0.000 2.486 155 R HA 0.650 4.990 4.340 -0.000 0.000 0.286 155 R C -0.107 175.933 176.300 -0.434 0.000 0.999 155 R CA -0.533 55.276 56.100 -0.486 0.000 0.993 155 R CB 1.932 31.792 30.300 -0.733 0.000 1.084 155 R HN 0.799 nan 8.270 nan 0.000 0.487 156 G N 0.924 109.613 108.800 -0.185 0.000 2.524 156 G HA2 0.547 4.507 3.960 -0.000 0.000 0.310 156 G HA3 0.547 4.507 3.960 -0.000 0.000 0.310 156 G C -1.142 173.737 174.900 -0.036 0.000 1.279 156 G CA -0.387 44.684 45.100 -0.049 0.000 0.974 156 G HN 0.371 nan 8.290 nan 0.000 0.484 157 Q N -0.457 119.352 119.800 0.016 0.000 2.345 157 Q HA 0.655 4.995 4.340 -0.000 0.000 0.275 157 Q C -0.862 175.126 176.000 -0.021 0.000 1.063 157 Q CA -0.889 54.923 55.803 0.015 0.000 0.819 157 Q CB 2.722 31.533 28.738 0.121 0.000 1.356 157 Q HN 0.846 nan 8.270 nan 0.000 0.418 158 S N 1.197 116.859 115.700 -0.063 0.000 2.588 158 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 158 S C -1.501 173.004 174.600 -0.158 0.000 1.157 158 S CA -0.842 57.296 58.200 -0.102 0.000 0.824 158 S CB 1.004 64.140 63.200 -0.108 0.000 1.126 158 S HN 0.492 nan 8.310 nan 0.000 0.464 159 L N 1.665 122.790 121.223 -0.162 0.000 2.313 159 L HA 0.626 4.966 4.340 -0.000 0.000 0.283 159 L C -0.286 176.523 176.870 -0.102 0.000 1.013 159 L CA -0.504 54.242 54.840 -0.158 0.000 0.816 159 L CB 1.557 43.519 42.059 -0.161 0.000 1.236 159 L HN 0.616 nan 8.230 nan 0.000 0.419 160 M N 2.402 121.951 119.600 -0.085 0.000 2.662 160 M HA 0.800 5.280 4.480 -0.000 0.000 0.310 160 M C -0.694 175.724 176.300 0.197 0.000 1.204 160 M CA -0.638 54.653 55.300 -0.016 0.000 0.891 160 M CB 2.620 35.060 32.600 -0.266 0.000 1.732 160 M HN 0.650 nan 8.290 nan 0.000 0.467 161 A N 2.200 125.255 122.820 0.391 0.000 2.408 161 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 161 A C -1.359 176.521 177.584 0.494 0.000 1.040 161 A CA -0.656 51.625 52.037 0.407 0.000 0.707 161 A CB 1.088 20.240 19.000 0.254 0.000 1.235 161 A HN 0.828 nan 8.150 nan 0.000 0.418 162 L N 2.130 123.480 121.223 0.212 0.000 2.319 162 L HA 0.346 4.686 4.340 -0.000 0.000 0.280 162 L C 0.698 177.527 176.870 -0.068 0.000 1.099 162 L CA -0.194 54.555 54.840 -0.152 0.000 0.828 162 L CB 1.161 42.977 42.059 -0.405 0.000 1.150 162 L HN 0.744 nan 8.230 nan 0.000 0.442 163 K N 3.647 123.958 120.400 -0.148 0.000 2.257 163 K HA 0.274 4.594 4.320 -0.000 0.000 0.270 163 K C -0.673 175.756 176.600 -0.285 0.000 1.098 163 K CA -0.618 55.432 56.287 -0.395 0.000 0.943 163 K CB 0.480 32.831 32.500 -0.249 0.000 1.316 163 K HN 0.618 nan 8.250 nan 0.000 0.447 164 C N 4.879 124.009 119.300 -0.283 0.000 2.700 164 C HA 0.104 4.564 4.460 -0.000 0.000 0.397 164 C C -0.808 174.087 174.990 -0.158 0.000 1.301 164 C CA -1.521 57.375 59.018 -0.203 0.000 2.219 164 C CB 0.605 28.250 27.740 -0.160 0.000 2.699 164 C HN 0.716 nan 8.230 nan 0.000 0.669 165 P HA -0.022 nan 4.420 nan 0.000 0.218 165 P C 1.340 178.597 177.300 -0.071 0.000 1.148 165 P CA 1.507 64.557 63.100 -0.083 0.000 0.822 165 P CB -0.048 31.613 31.700 -0.066 0.000 0.784 166 G N -1.441 107.315 108.800 -0.073 0.000 2.776 166 G HA2 0.136 4.096 3.960 -0.000 0.000 0.209 166 G HA3 0.136 4.096 3.960 -0.000 0.000 0.209 166 G C 1.237 176.100 174.900 -0.061 0.000 1.145 166 G CA 0.616 45.683 45.100 -0.056 0.000 0.791 166 G HN 0.431 nan 8.290 nan 0.000 0.530 167 G N -0.631 108.111 108.800 -0.097 0.000 2.217 167 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 167 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 167 G C 0.671 175.489 174.900 -0.137 0.000 0.990 167 G CA 0.187 45.224 45.100 -0.105 0.000 0.627 167 G HN 0.671 nan 8.290 nan 0.000 0.522 168 R N -0.091 120.340 120.500 -0.116 0.000 2.637 168 R HA 0.621 4.961 4.340 -0.000 0.000 0.269 168 R C -0.215 175.969 176.300 -0.194 0.000 1.089 168 R CA -0.338 55.724 56.100 -0.063 0.000 1.177 168 R CB 0.335 30.627 30.300 -0.014 0.000 1.091 168 R HN 0.489 nan 8.270 nan 0.000 0.540 169 H N -0.253 118.822 119.070 0.007 0.000 2.569 169 H HA 0.400 4.956 4.556 -0.000 0.000 0.357 169 H C -1.184 174.160 175.328 0.026 0.000 1.153 169 H CA -0.754 55.303 56.048 0.016 0.000 1.193 169 H CB 1.606 31.388 29.762 0.032 0.000 1.602 169 H HN 0.163 nan 8.280 nan 0.000 0.523 170 L N 2.455 123.767 121.223 0.147 0.000 2.349 170 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 170 L C -0.170 176.814 176.870 0.190 0.000 0.996 170 L CA -0.327 54.596 54.840 0.138 0.000 0.825 170 L CB 1.245 43.368 42.059 0.108 0.000 1.243 170 L HN 0.869 nan 8.230 nan 0.000 0.412 171 T N 1.384 116.031 114.554 0.155 0.000 2.944 171 T HA 0.810 5.160 4.350 -0.000 0.000 0.284 171 T C -0.037 174.698 174.700 0.058 0.000 1.010 171 T CA -0.281 61.893 62.100 0.123 0.000 1.025 171 T CB 1.425 70.330 68.868 0.062 0.000 1.079 171 T HN 0.986 nan 8.240 nan 0.000 0.516 172 C N 0.028 119.307 119.300 -0.035 0.000 3.288 172 C HA 0.761 5.221 4.460 -0.000 0.000 0.318 172 C C -0.923 174.002 174.990 -0.108 0.000 1.356 172 C CA -1.051 57.835 59.018 -0.220 0.000 1.359 172 C CB 0.261 27.537 27.740 -0.773 0.000 1.688 172 C HN 1.297 nan 8.230 nan 0.000 0.467 173 H N 0.790 119.735 119.070 -0.209 0.000 2.658 173 H HA 0.718 5.274 4.556 -0.000 0.000 0.337 173 H C -1.522 173.671 175.328 -0.224 0.000 1.009 173 H CA -0.721 55.205 56.048 -0.203 0.000 1.231 173 H CB 0.955 30.638 29.762 -0.131 0.000 1.508 173 H HN 0.647 nan 8.280 nan 0.000 0.517 174 L N 5.845 127.051 121.223 -0.029 0.000 2.289 174 L HA 0.247 4.587 4.340 -0.000 0.000 0.285 174 L C -0.191 176.542 176.870 -0.227 0.000 1.049 174 L CA -0.280 54.498 54.840 -0.103 0.000 0.804 174 L CB 1.038 43.009 42.059 -0.146 0.000 1.195 174 L HN 0.685 nan 8.230 nan 0.000 0.428 175 H N 2.190 121.221 119.070 -0.065 0.000 2.800 175 H HA 0.510 5.066 4.556 -0.000 0.000 0.322 175 H C -0.887 174.384 175.328 -0.095 0.000 0.979 175 H CA -0.465 55.535 56.048 -0.080 0.000 1.277 175 H CB 1.461 31.150 29.762 -0.121 0.000 1.484 175 H HN 0.497 nan 8.280 nan 0.000 0.512 176 T N 2.411 116.926 114.554 -0.066 0.000 2.893 176 T HA 0.384 4.734 4.350 -0.000 0.000 0.291 176 T C 0.169 174.692 174.700 -0.295 0.000 1.028 176 T CA -0.634 61.327 62.100 -0.232 0.000 0.995 176 T CB 2.222 70.806 68.868 -0.473 0.000 1.051 176 T HN 0.402 nan 8.240 nan 0.000 0.470 177 T N 2.291 116.667 114.554 -0.296 0.000 2.848 177 T HA 0.547 4.897 4.350 -0.000 0.000 0.285 177 T C -1.348 173.195 174.700 -0.261 0.000 0.995 177 T CA -0.538 61.419 62.100 -0.239 0.000 0.970 177 T CB 0.580 69.403 68.868 -0.076 0.000 0.976 177 T HN 0.449 nan 8.240 nan 0.000 0.441 178 Y N 1.863 122.218 120.300 0.091 0.000 2.335 178 Y HA 0.582 5.132 4.550 -0.000 0.000 0.338 178 Y C 0.818 176.848 175.900 0.217 0.000 0.977 178 Y CA -1.089 57.147 58.100 0.227 0.000 1.114 178 Y CB 1.349 39.923 38.460 0.189 0.000 1.182 178 Y HN 0.288 nan 8.280 nan 0.000 0.463 179 R N 1.986 122.754 120.500 0.447 0.000 2.412 179 R HA 0.322 4.662 4.340 -0.000 0.000 0.304 179 R C -0.521 175.962 176.300 0.306 0.000 1.066 179 R CA -0.592 55.707 56.100 0.331 0.000 0.923 179 R CB 1.832 32.260 30.300 0.212 0.000 1.156 179 R HN 0.624 nan 8.270 nan 0.000 0.513 180 S N 1.299 117.117 115.700 0.196 0.000 2.568 180 S HA 0.022 4.492 4.470 -0.000 0.000 0.282 180 S C 0.977 175.573 174.600 -0.007 0.000 1.338 180 S CA 0.029 58.177 58.200 -0.086 0.000 1.045 180 S CB 0.645 63.568 63.200 -0.462 0.000 0.873 180 S HN 0.562 nan 8.310 nan 0.000 0.516 181 K N 1.594 121.971 120.400 -0.038 0.000 2.426 181 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 181 K C 0.294 176.863 176.600 -0.053 0.000 1.028 181 K CA 0.358 56.626 56.287 -0.031 0.000 1.047 181 K CB 0.161 32.639 32.500 -0.037 0.000 0.821 181 K HN 0.465 nan 8.250 nan 0.000 0.513 182 K N 2.038 122.382 120.400 -0.094 0.000 2.154 182 K HA 0.152 4.472 4.320 -0.000 0.000 0.264 182 K C -2.427 174.139 176.600 -0.057 0.000 1.008 182 K CA -1.801 54.437 56.287 -0.082 0.000 0.937 182 K CB 0.576 33.006 32.500 -0.117 0.000 1.002 182 K HN -0.095 nan 8.250 nan 0.000 0.469 183 P HA 0.006 nan 4.420 nan 0.000 0.272 183 P C -0.148 177.144 177.300 -0.014 0.000 1.223 183 P CA 0.004 63.095 63.100 -0.014 0.000 0.784 183 P CB 0.904 32.599 31.700 -0.009 0.000 0.923 184 A N 2.544 125.370 122.820 0.009 0.000 2.024 184 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 184 A C 2.149 179.738 177.584 0.008 0.000 1.164 184 A CA 2.099 54.150 52.037 0.024 0.000 0.643 184 A CB -1.652 17.373 19.000 0.043 0.000 0.806 184 A HN 0.664 nan 8.150 nan 0.000 0.451 185 S N -0.440 115.261 115.700 0.002 0.000 2.469 185 S HA 0.138 4.608 4.470 -0.000 0.000 0.238 185 S C 1.501 176.096 174.600 -0.008 0.000 0.998 185 S CA 1.054 59.254 58.200 -0.001 0.000 0.957 185 S CB -0.362 62.838 63.200 -0.001 0.000 0.764 185 S HN 0.962 nan 8.310 nan 0.000 0.514 186 A N 0.356 123.165 122.820 -0.019 0.000 2.423 186 A HA 0.645 4.965 4.320 -0.000 0.000 0.246 186 A C 0.351 177.912 177.584 -0.039 0.000 1.278 186 A CA -0.437 51.584 52.037 -0.026 0.000 0.903 186 A CB -0.044 18.937 19.000 -0.032 0.000 0.997 186 A HN 0.504 nan 8.150 nan 0.000 0.510 187 L N -0.455 120.747 121.223 -0.036 0.000 2.354 187 L HA 0.423 4.763 4.340 -0.000 0.000 0.269 187 L C -0.012 176.847 176.870 -0.018 0.000 1.005 187 L CA -0.734 54.078 54.840 -0.048 0.000 0.819 187 L CB 2.225 44.245 42.059 -0.066 0.000 1.311 187 L HN 0.066 nan 8.230 nan 0.000 0.423 188 K N 3.383 123.768 120.400 -0.026 0.000 2.268 188 K HA 0.375 4.695 4.320 -0.000 0.000 0.276 188 K C -0.740 175.849 176.600 -0.018 0.000 1.080 188 K CA -0.672 55.603 56.287 -0.020 0.000 0.910 188 K CB 0.654 33.136 32.500 -0.030 0.000 1.163 188 K HN 0.456 nan 8.250 nan 0.000 0.465 189 M N 5.772 125.374 119.600 0.003 0.000 2.217 189 M HA 0.227 4.707 4.480 -0.000 0.000 0.354 189 M C -1.980 174.302 176.300 -0.030 0.000 1.225 189 M CA -2.509 52.792 55.300 0.003 0.000 1.137 189 M CB 0.310 32.915 32.600 0.008 0.000 1.576 189 M HN 0.480 nan 8.290 nan 0.000 0.461 190 P HA 0.297 nan 4.420 nan 0.000 0.277 190 P C 0.046 177.384 177.300 0.063 0.000 1.240 190 P CA -0.288 62.775 63.100 -0.061 0.000 0.798 190 P CB 0.739 32.324 31.700 -0.192 0.000 0.979 191 G N 1.099 109.988 108.800 0.148 0.000 2.563 191 G HA2 0.252 4.212 3.960 -0.000 0.000 0.283 191 G HA3 0.252 4.212 3.960 -0.000 0.000 0.283 191 G C -0.859 174.256 174.900 0.359 0.000 1.309 191 G CA -0.774 44.463 45.100 0.229 0.000 1.022 191 G HN 0.474 nan 8.290 nan 0.000 0.501 192 F N 2.338 122.383 119.950 0.158 0.000 2.608 192 F HA 0.286 4.813 4.527 -0.000 0.000 0.380 192 F C 1.011 176.871 175.800 0.100 0.000 1.083 192 F CA 0.527 58.567 58.000 0.066 0.000 1.266 192 F CB 0.315 39.284 39.000 -0.052 0.000 1.076 192 F HN 0.687 nan 8.300 nan 0.000 0.574 193 H N 3.631 122.446 119.070 -0.424 0.000 2.905 193 H HA 0.400 4.956 4.556 -0.000 0.000 0.280 193 H C -1.958 172.889 175.328 -0.801 0.000 1.445 193 H CA -1.252 54.565 56.048 -0.386 0.000 1.165 193 H CB 0.671 30.348 29.762 -0.142 0.000 1.857 193 H HN 0.475 nan 8.280 nan 0.000 0.567 194 F N 0.141 120.097 119.950 0.009 0.000 2.508 194 F HA 0.434 4.961 4.527 0.000 0.000 0.325 194 F C 0.032 175.832 175.800 0.000 0.000 1.090 194 F CA -0.669 57.297 58.000 -0.057 0.000 0.945 194 F CB 2.257 41.281 39.000 0.040 0.000 1.156 194 F HN 0.373 nan 8.300 nan 0.000 0.463 195 E N 2.107 122.364 120.200 0.094 0.000 2.182 195 E HA 0.222 4.572 4.350 -0.000 0.000 0.258 195 E C -1.506 175.103 176.600 0.016 0.000 0.879 195 E CA -0.876 55.525 56.400 0.002 0.000 0.754 195 E CB 1.534 31.235 29.700 0.002 0.000 1.162 195 E HN 0.434 nan 8.360 nan 0.000 0.419 196 D N 2.143 122.486 120.400 -0.094 0.000 2.302 196 D HA 0.270 4.910 4.640 -0.000 0.000 0.248 196 D C -0.219 175.929 176.300 -0.252 0.000 1.094 196 D CA 0.242 54.200 54.000 -0.070 0.000 0.897 196 D CB 0.832 41.596 40.800 -0.060 0.000 1.200 196 D HN 0.400 nan 8.370 nan 0.000 0.429 197 H N 0.944 119.973 119.070 -0.068 0.000 2.961 197 H HA 0.469 5.025 4.556 -0.000 0.000 0.371 197 H C -0.491 174.811 175.328 -0.044 0.000 1.190 197 H CA -0.721 55.275 56.048 -0.086 0.000 1.138 197 H CB 2.681 32.363 29.762 -0.133 0.000 1.816 197 H HN 0.205 nan 8.280 nan 0.000 0.551 198 R N 2.608 123.161 120.500 0.087 0.000 2.502 198 R HA 0.420 4.760 4.340 -0.000 0.000 0.298 198 R C -1.510 174.852 176.300 0.104 0.000 1.018 198 R CA -0.520 55.644 56.100 0.106 0.000 0.899 198 R CB 1.000 31.375 30.300 0.125 0.000 1.181 198 R HN 0.524 nan 8.270 nan 0.000 0.444 199 I N 3.633 124.277 120.570 0.123 0.000 2.354 199 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 199 I C -0.333 175.930 176.117 0.243 0.000 0.989 199 I CA -0.486 60.897 61.300 0.140 0.000 1.188 199 I CB 1.924 39.964 38.000 0.068 0.000 1.342 199 I HN 0.493 nan 8.210 nan 0.000 0.457 200 E N 6.787 127.145 120.200 0.264 0.000 2.224 200 E HA 0.465 4.815 4.350 -0.000 0.000 0.265 200 E C -0.941 175.784 176.600 0.209 0.000 0.878 200 E CA -0.682 55.865 56.400 0.244 0.000 0.759 200 E CB 2.877 32.717 29.700 0.233 0.000 1.164 200 E HN 0.481 nan 8.360 nan 0.000 0.414 201 I N 4.309 124.974 120.570 0.159 0.000 2.278 201 I HA 0.041 4.211 4.170 -0.000 0.000 0.296 201 I C 1.260 177.424 176.117 0.078 0.000 1.121 201 I CA -0.090 61.273 61.300 0.105 0.000 1.267 201 I CB 0.298 38.320 38.000 0.036 0.000 1.447 201 I HN 0.548 nan 8.210 nan 0.000 0.509 202 M N 3.318 122.961 119.600 0.072 0.000 2.492 202 M HA 0.111 4.591 4.480 -0.000 0.000 0.262 202 M C 0.437 176.742 176.300 0.008 0.000 1.090 202 M CA 0.882 56.204 55.300 0.036 0.000 1.110 202 M CB -0.696 31.918 32.600 0.022 0.000 1.407 202 M HN 0.538 nan 8.290 nan 0.000 0.470 203 E N 0.819 121.020 120.200 0.002 0.000 2.400 203 E HA 0.132 4.482 4.350 -0.000 0.000 0.285 203 E C -1.404 175.161 176.600 -0.058 0.000 1.005 203 E CA -0.321 56.062 56.400 -0.029 0.000 0.816 203 E CB 1.404 31.078 29.700 -0.043 0.000 1.220 203 E HN 0.226 nan 8.360 nan 0.000 0.426 204 E N 3.702 123.851 120.200 -0.084 0.000 2.103 204 E HA 0.333 4.683 4.350 -0.000 0.000 0.254 204 E C -0.014 176.467 176.600 -0.198 0.000 0.940 204 E CA -0.697 55.591 56.400 -0.186 0.000 0.771 204 E CB 1.172 30.762 29.700 -0.183 0.000 1.153 204 E HN 0.175 nan 8.360 nan 0.000 0.428 209 K N -0.726 119.472 120.400 -0.338 0.000 2.574 209 K HA 0.290 4.610 4.320 -0.000 0.000 0.215 209 K C -0.401 176.041 176.600 -0.263 0.000 1.485 209 K CA 0.061 56.245 56.287 -0.172 0.000 1.006 209 K CB 1.603 34.036 32.500 -0.112 0.000 1.254 209 K HN 0.193 nan 8.250 nan 0.000 0.580 210 C N 1.483 120.431 119.300 -0.587 0.000 2.551 210 C HA 0.655 5.115 4.460 -0.000 0.000 0.332 210 C C -1.689 172.915 174.990 -0.643 0.000 1.139 210 C CA -0.565 58.210 59.018 -0.404 0.000 1.328 210 C CB -0.180 27.425 27.740 -0.226 0.000 1.903 210 C HN 0.323 nan 8.230 nan 0.000 0.459 211 Y N 3.218 123.341 120.300 -0.295 0.000 2.512 211 Y HA 0.599 5.149 4.550 -0.000 0.000 0.348 211 Y C 0.099 175.856 175.900 -0.239 0.000 0.990 211 Y CA -0.886 56.984 58.100 -0.382 0.000 1.033 211 Y CB 1.390 39.326 38.460 -0.873 0.000 1.259 211 Y HN 0.388 nan 8.280 nan 0.000 0.461 212 K N 2.428 122.817 120.400 -0.019 0.000 2.274 212 K HA 0.402 4.722 4.320 -0.000 0.000 0.262 212 K C -1.204 175.434 176.600 0.065 0.000 0.961 212 K CA -0.785 55.512 56.287 0.017 0.000 0.833 212 K CB 2.411 34.912 32.500 0.003 0.000 1.102 212 K HN 0.736 nan 8.250 nan 0.000 0.436 213 Q N 2.990 122.860 119.800 0.117 0.000 2.323 213 Q HA 0.269 4.609 4.340 -0.000 0.000 0.271 213 Q C -1.875 174.255 176.000 0.217 0.000 1.048 213 Q CA -0.827 55.083 55.803 0.178 0.000 0.792 213 Q CB 1.594 30.466 28.738 0.224 0.000 1.280 213 Q HN 0.605 nan 8.270 nan 0.000 0.441 214 Y N 1.890 122.240 120.300 0.083 0.000 2.487 214 Y HA 0.568 5.118 4.550 0.000 0.000 0.337 214 Y C -1.260 174.685 175.900 0.074 0.000 1.076 214 Y CA -0.523 57.617 58.100 0.066 0.000 1.115 214 Y CB 1.873 40.360 38.460 0.045 0.000 1.235 214 Y HN 0.730 nan 8.280 nan 0.000 0.468 215 E N 3.371 123.141 120.200 -0.716 0.000 2.321 215 E HA 0.724 5.074 4.350 -0.000 0.000 0.278 215 E C -2.008 174.123 176.600 -0.782 0.000 0.902 215 E CA -0.993 55.090 56.400 -0.529 0.000 0.758 215 E CB 1.659 31.244 29.700 -0.192 0.000 1.213 215 E HN 0.851 nan 8.360 nan 0.000 0.426 216 A N 2.353 124.908 122.820 -0.441 0.000 2.342 216 A HA 0.910 5.230 4.320 -0.000 0.000 0.323 216 A C -1.174 176.292 177.584 -0.198 0.000 1.125 216 A CA -0.105 51.783 52.037 -0.248 0.000 0.785 216 A CB 1.637 20.610 19.000 -0.045 0.000 1.221 216 A HN 0.598 nan 8.150 nan 0.000 0.463 217 A N 1.365 124.034 122.820 -0.251 0.000 2.486 217 A HA 0.726 5.046 4.320 -0.000 0.000 0.300 217 A C -1.311 176.054 177.584 -0.365 0.000 1.048 217 A CA -0.451 51.314 52.037 -0.454 0.000 0.696 217 A CB 1.573 20.205 19.000 -0.613 0.000 1.278 217 A HN 1.346 nan 8.150 nan 0.000 0.405 218 V N 1.157 120.843 119.914 -0.381 0.000 2.577 218 V HA 0.715 4.835 4.120 -0.000 0.000 0.303 218 V C 0.556 176.466 176.094 -0.306 0.000 1.042 218 V CA -0.180 61.948 62.300 -0.286 0.000 0.872 218 V CB 2.041 33.774 31.823 -0.150 0.000 0.998 218 V HN 1.311 nan 8.190 nan 0.000 0.423 219 G N 4.301 112.861 108.800 -0.402 0.000 2.335 219 G HA2 0.778 4.738 3.960 -0.000 0.000 0.316 219 G HA3 0.778 4.738 3.960 -0.000 0.000 0.316 219 G C -0.518 174.352 174.900 -0.050 0.000 1.129 219 G CA -0.545 44.407 45.100 -0.247 0.000 0.899 219 G HN 0.904 nan 8.290 nan 0.000 0.448 220 R N 0.954 121.485 120.500 0.052 0.000 2.733 220 R HA 0.516 4.856 4.340 -0.000 0.000 0.272 220 R C -1.419 174.945 176.300 0.107 0.000 1.029 220 R CA -1.083 55.022 56.100 0.008 0.000 0.888 220 R CB 1.013 31.360 30.300 0.078 0.000 1.251 220 R HN 0.434 nan 8.270 nan 0.000 0.464 221 Y N -0.601 119.883 120.300 0.307 0.000 2.518 221 Y HA 0.429 4.979 4.550 -0.000 0.000 0.332 221 Y C 0.418 176.519 175.900 0.336 0.000 1.276 221 Y CA -1.055 57.284 58.100 0.399 0.000 1.418 221 Y CB 1.157 39.775 38.460 0.264 0.000 1.527 221 Y HN 0.525 nan 8.280 nan 0.000 0.549 222 C N 3.312 122.918 119.300 0.510 0.000 2.218 222 C HA 0.090 4.550 4.460 -0.000 0.000 0.353 222 C C 1.179 176.252 174.990 0.139 0.000 1.070 222 C CA -0.575 58.543 59.018 0.167 0.000 1.497 222 C CB -2.178 25.607 27.740 0.075 0.000 1.951 222 C HN 0.912 nan 8.230 nan 0.000 0.493 223 D N 3.605 124.070 120.400 0.109 0.000 2.305 223 D HA -0.045 4.595 4.640 -0.000 0.000 0.206 223 D C 1.758 178.083 176.300 0.042 0.000 0.974 223 D CA 0.900 54.952 54.000 0.086 0.000 0.871 223 D CB -0.004 40.848 40.800 0.087 0.000 0.947 223 D HN 0.608 nan 8.370 nan 0.000 0.516 224 A N 0.935 123.763 122.820 0.014 0.000 1.968 224 A HA 0.318 4.638 4.320 -0.000 0.000 0.217 224 A C 1.661 179.244 177.584 -0.002 0.000 1.169 224 A CA 1.147 53.182 52.037 -0.002 0.000 0.638 224 A CB -0.140 18.844 19.000 -0.026 0.000 0.812 224 A HN 0.367 nan 8.150 nan 0.000 0.446 225 A N 0.937 123.757 122.820 -0.001 0.000 2.709 225 A HA 0.609 4.929 4.320 -0.000 0.000 0.332 225 A C -2.717 174.880 177.584 0.021 0.000 1.241 225 A CA -1.377 50.662 52.037 0.003 0.000 0.782 225 A CB 0.290 19.284 19.000 -0.011 0.000 1.109 225 A HN 0.244 nan 8.150 nan 0.000 0.472 226 P HA 0.270 nan 4.420 nan 0.000 0.276 226 P C 0.280 177.597 177.300 0.028 0.000 1.252 226 P CA -0.181 62.939 63.100 0.034 0.000 0.802 226 P CB 1.124 32.840 31.700 0.026 0.000 1.035 227 S N 0.705 116.424 115.700 0.032 0.000 2.564 227 S HA 0.082 4.552 4.470 -0.000 0.000 0.278 227 S C 1.023 175.615 174.600 -0.014 0.000 1.333 227 S CA -0.454 57.760 58.200 0.022 0.000 1.048 227 S CB -0.051 63.166 63.200 0.029 0.000 0.900 227 S HN 0.204 nan 8.310 nan 0.000 0.505 228 K N 4.091 124.479 120.400 -0.019 0.000 2.458 228 K HA 0.238 4.558 4.320 -0.000 0.000 0.194 228 K C 0.662 177.216 176.600 -0.076 0.000 1.024 228 K CA 0.219 56.485 56.287 -0.035 0.000 1.108 228 K CB -0.016 32.471 32.500 -0.020 0.000 0.846 228 K HN 0.570 nan 8.250 nan 0.000 0.518 229 L N -0.563 120.575 121.223 -0.143 0.000 3.086 229 L HA 0.154 4.494 4.340 -0.000 0.000 0.274 229 L C 0.521 177.173 176.870 -0.365 0.000 1.184 229 L CA 0.345 55.023 54.840 -0.270 0.000 1.002 229 L CB 0.524 42.328 42.059 -0.425 0.000 1.383 229 L HN 0.394 nan 8.230 nan 0.000 0.582 230 G N -0.086 108.570 108.800 -0.241 0.000 2.157 230 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 230 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 230 G C 0.223 175.020 174.900 -0.171 0.000 0.979 230 G CA -0.088 44.901 45.100 -0.184 0.000 0.650 230 G HN 0.392 nan 8.290 nan 0.000 0.529 231 H N 0.788 119.829 119.070 -0.049 0.000 2.690 231 H HA 0.229 4.785 4.556 -0.000 0.000 0.365 231 H C 1.306 176.572 175.328 -0.104 0.000 1.142 231 H CA 0.196 56.199 56.048 -0.075 0.000 1.417 231 H CB 0.246 29.971 29.762 -0.062 0.000 1.446 231 H HN 0.511 nan 8.280 nan 0.000 0.599 232 N N 0.000 118.663 118.700 -0.061 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 52.880 53.050 -0.283 0.000 0.885 232 N CB 0.000 38.006 38.487 -0.801 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667