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 3l8q_1_D DATA FIRST_RESID 4 DATA SEQUENCE TSSIEIVLDK TTASVGEIVT ASINIKNITN FSGCQLNMKY DPAVLQPVTS DATA SEQUENCE SGVAYTKSTM PGAGTILNSD FNLRQVADND LEKGILNFSK AYVSLDDYRT DATA SEQUENCE AAAPEQTGTV AVVKFKVLKE ETSSISFEDT TSVPNAIDGT VLFDWNGDRI DATA SEQUENCE QSGYSVIQPA VINLDMTKAS YITMGYDKNA AEVGEIIKAT VKINKITNFS DATA SEQUENCE GYQVNIKYDP TVLQAVNPKT GVAYTNSSLP TSGELLVSED YGPIVQGVHK DATA SEQUENCE ISEGILNLSR SYTALEVYRA SESPEETGTL AVVGFKVLQK KATTVVFEDS DATA SEQUENCE ETMPNGITGT TLFNWYGNRI QSGYFVIQPG EINSAPI 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.721 174.700 0.036 0.000 1.109 4 T CA 0.000 62.139 62.100 0.065 0.000 1.349 4 T CB 0.000 68.886 68.868 0.031 0.000 0.612 5 S N 0.921 116.648 115.700 0.046 0.000 5.084 5 S HA 0.633 5.103 4.470 0.000 0.000 0.156 5 S C -0.319 174.329 174.600 0.080 0.000 1.073 5 S CA 0.777 58.999 58.200 0.037 0.000 1.336 5 S CB 0.508 63.704 63.200 -0.007 0.000 1.919 5 S HN 0.915 nan 8.310 nan 0.000 0.624 6 S N 0.408 116.135 115.700 0.046 0.000 2.565 6 S HA 0.710 5.180 4.470 0.000 0.000 0.269 6 S C -1.400 173.205 174.600 0.009 0.000 1.153 6 S CA -0.716 57.535 58.200 0.086 0.000 0.835 6 S CB 1.304 64.539 63.200 0.058 0.000 1.122 6 S HN 0.693 nan 8.310 nan 0.000 0.462 7 I N 0.617 121.235 120.570 0.080 0.000 2.569 7 I HA 0.747 4.917 4.170 0.000 0.000 0.296 7 I C -0.932 175.270 176.117 0.142 0.000 1.028 7 I CA -0.382 60.948 61.300 0.051 0.000 1.082 7 I CB 1.817 39.826 38.000 0.014 0.000 1.264 7 I HN 1.009 nan 8.210 nan 0.000 0.429 8 E N 6.593 126.873 120.200 0.133 0.000 2.383 8 E HA 0.510 4.860 4.350 0.000 0.000 0.275 8 E C -1.733 174.938 176.600 0.118 0.000 0.918 8 E CA -0.765 55.705 56.400 0.117 0.000 0.764 8 E CB 2.264 31.999 29.700 0.058 0.000 1.252 8 E HN 0.585 nan 8.360 nan 0.000 0.449 9 I N 3.192 123.788 120.570 0.044 0.000 2.339 9 I HA 0.349 4.519 4.170 0.000 0.000 0.290 9 I C -0.738 175.374 176.117 -0.008 0.000 0.994 9 I CA -0.898 60.398 61.300 -0.007 0.000 1.191 9 I CB 1.575 39.481 38.000 -0.156 0.000 1.343 9 I HN 0.205 nan 8.210 nan 0.000 0.458 10 V N 7.246 127.166 119.914 0.010 0.000 2.604 10 V HA 0.478 4.599 4.120 0.000 0.000 0.305 10 V C 0.019 176.115 176.094 0.003 0.000 1.043 10 V CA -0.615 61.686 62.300 0.001 0.000 0.888 10 V CB 2.279 34.107 31.823 0.007 0.000 0.995 10 V HN 0.488 nan 8.190 nan 0.000 0.429 11 L N 3.531 124.748 121.223 -0.011 0.000 2.334 11 L HA 0.496 4.837 4.340 0.000 0.000 0.275 11 L C 1.042 177.906 176.870 -0.009 0.000 1.036 11 L CA -0.695 54.140 54.840 -0.008 0.000 0.807 11 L CB 1.515 43.557 42.059 -0.029 0.000 1.231 11 L HN 0.782 nan 8.230 nan 0.000 0.438 12 D N 0.781 121.179 120.400 -0.003 0.000 2.347 12 D HA -0.061 4.579 4.640 0.000 0.000 0.215 12 D C 0.082 176.374 176.300 -0.014 0.000 0.976 12 D CA 0.539 54.535 54.000 -0.006 0.000 0.884 12 D CB 0.257 41.056 40.800 -0.002 0.000 0.915 12 D HN 0.608 nan 8.370 nan 0.000 0.526 13 K N -1.547 118.841 120.400 -0.020 0.000 2.533 13 K HA 0.413 4.733 4.320 0.000 0.000 0.272 13 K C 0.234 176.808 176.600 -0.044 0.000 0.985 13 K CA -0.625 55.644 56.287 -0.029 0.000 0.876 13 K CB 1.140 33.625 32.500 -0.025 0.000 1.452 13 K HN -0.154 nan 8.250 nan 0.000 0.439 14 T N -2.994 111.530 114.554 -0.050 0.000 3.037 14 T HA 0.041 4.391 4.350 0.000 0.000 0.252 14 T C 0.663 175.317 174.700 -0.076 0.000 1.073 14 T CA 0.829 62.887 62.100 -0.069 0.000 1.091 14 T CB -0.229 68.598 68.868 -0.069 0.000 0.935 14 T HN 0.765 nan 8.240 nan 0.000 0.488 15 T N -0.569 113.949 114.554 -0.060 0.000 2.900 15 T HA 0.801 5.151 4.350 0.000 0.000 0.295 15 T C -1.164 173.510 174.700 -0.044 0.000 1.044 15 T CA -0.625 61.440 62.100 -0.057 0.000 0.995 15 T CB 2.059 70.897 68.868 -0.050 0.000 1.072 15 T HN 0.699 nan 8.240 nan 0.000 0.473 16 A N 1.778 124.573 122.820 -0.042 0.000 2.547 16 A HA 0.730 5.050 4.320 0.000 0.000 0.298 16 A C -0.037 177.531 177.584 -0.027 0.000 1.062 16 A CA -0.603 51.415 52.037 -0.031 0.000 0.748 16 A CB 0.991 19.974 19.000 -0.028 0.000 1.288 16 A HN 1.596 nan 8.150 nan 0.000 0.396 17 S N 0.965 116.653 115.700 -0.019 0.000 2.681 17 S HA 0.672 5.142 4.470 0.000 0.000 0.270 17 S C 0.599 175.194 174.600 -0.010 0.000 1.209 17 S CA -0.082 58.109 58.200 -0.015 0.000 0.988 17 S CB 0.902 64.095 63.200 -0.012 0.000 1.006 17 S HN 2.087 nan 8.310 nan 0.000 0.558 18 V N -0.383 119.527 119.914 -0.006 0.000 2.644 18 V HA 0.510 4.630 4.120 0.000 0.000 0.305 18 V C 1.461 177.556 176.094 0.001 0.000 1.053 18 V CA 0.336 62.635 62.300 -0.001 0.000 1.186 18 V CB -0.686 31.137 31.823 0.001 0.000 0.895 18 V HN 2.041 nan 8.190 nan 0.000 0.490 19 G N 2.466 111.269 108.800 0.004 0.000 2.225 19 G HA2 -0.227 3.734 3.960 0.000 0.000 0.254 19 G HA3 -0.227 3.734 3.960 0.000 0.000 0.254 19 G C 0.099 175.001 174.900 0.003 0.000 0.988 19 G CA 0.437 45.540 45.100 0.005 0.000 0.625 19 G HN 0.952 nan 8.290 nan 0.000 0.527 20 E N 0.143 120.344 120.200 0.001 0.000 2.342 20 E HA 0.578 4.928 4.350 0.000 0.000 0.257 20 E C 0.101 176.703 176.600 0.004 0.000 1.150 20 E CA -0.648 55.752 56.400 -0.001 0.000 0.926 20 E CB 0.955 30.652 29.700 -0.005 0.000 1.074 20 E HN 0.182 nan 8.360 nan 0.000 0.449 21 I N 1.703 122.274 120.570 0.003 0.000 2.404 21 I HA 0.267 4.437 4.170 0.000 0.000 0.293 21 I C -0.323 175.803 176.117 0.014 0.000 0.992 21 I CA -0.724 60.581 61.300 0.008 0.000 1.149 21 I CB 1.294 39.291 38.000 -0.004 0.000 1.315 21 I HN 0.202 nan 8.210 nan 0.000 0.446 22 V N 5.151 125.089 119.914 0.040 0.000 2.459 22 V HA 0.447 4.567 4.120 0.000 0.000 0.295 22 V C 0.182 176.321 176.094 0.075 0.000 1.029 22 V CA -0.447 61.880 62.300 0.045 0.000 0.874 22 V CB 2.035 33.878 31.823 0.034 0.000 0.985 22 V HN 0.789 nan 8.190 nan 0.000 0.438 23 T N 4.372 118.952 114.554 0.043 0.000 2.758 23 T HA 0.633 4.983 4.350 0.000 0.000 0.285 23 T C 0.059 174.792 174.700 0.055 0.000 0.981 23 T CA -0.224 61.896 62.100 0.034 0.000 0.965 23 T CB 1.325 70.196 68.868 0.006 0.000 0.927 23 T HN 0.880 nan 8.240 nan 0.000 0.448 24 A N 3.163 126.035 122.820 0.088 0.000 2.260 24 A HA 0.667 4.988 4.320 0.000 0.000 0.314 24 A C 0.268 177.893 177.584 0.068 0.000 1.257 24 A CA -0.625 51.471 52.037 0.098 0.000 0.871 24 A CB 0.476 19.597 19.000 0.202 0.000 1.166 24 A HN 0.676 nan 8.150 nan 0.000 0.522 25 S N 2.031 117.764 115.700 0.055 0.000 2.462 25 S HA 0.518 4.988 4.470 0.000 0.000 0.294 25 S C -0.224 174.428 174.600 0.086 0.000 1.144 25 S CA -0.251 57.984 58.200 0.058 0.000 1.088 25 S CB 0.704 63.925 63.200 0.035 0.000 1.009 25 S HN 0.567 nan 8.310 nan 0.000 0.484 26 I N 4.155 124.803 120.570 0.129 0.000 2.297 26 I HA 0.294 4.464 4.170 0.000 0.000 0.291 26 I C -0.387 175.793 176.117 0.105 0.000 1.033 26 I CA -0.477 60.936 61.300 0.189 0.000 1.253 26 I CB 0.547 38.756 38.000 0.349 0.000 1.396 26 I HN 0.411 nan 8.210 nan 0.000 0.476 27 N N 7.784 126.525 118.700 0.068 0.000 2.342 27 N HA 0.572 5.312 4.740 0.000 0.000 0.293 27 N C -0.643 174.838 175.510 -0.047 0.000 1.026 27 N CA -0.535 52.516 53.050 0.001 0.000 0.857 27 N CB 2.422 40.911 38.487 0.003 0.000 1.256 27 N HN 0.532 nan 8.380 nan 0.000 0.484 28 I N -1.883 118.603 120.570 -0.139 0.000 2.607 28 I HA 0.711 4.881 4.170 0.000 0.000 0.305 28 I C -0.295 175.721 176.117 -0.169 0.000 0.995 28 I CA -0.879 60.289 61.300 -0.220 0.000 1.148 28 I CB 1.851 39.562 38.000 -0.482 0.000 1.323 28 I HN 0.129 nan 8.210 nan 0.000 0.461 29 K N 3.740 124.054 120.400 -0.144 0.000 2.507 29 K HA 0.395 4.715 4.320 0.000 0.000 0.251 29 K C -0.666 175.875 176.600 -0.099 0.000 0.943 29 K CA -0.407 55.821 56.287 -0.099 0.000 0.794 29 K CB 0.892 33.359 32.500 -0.055 0.000 1.188 29 K HN 0.736 nan 8.250 nan 0.000 0.428 30 N N 3.210 121.856 118.700 -0.091 0.000 2.727 30 N HA -0.184 4.557 4.740 0.000 0.000 0.249 30 N C -0.873 174.585 175.510 -0.086 0.000 1.048 30 N CA 0.799 53.804 53.050 -0.075 0.000 0.714 30 N CB -0.876 37.582 38.487 -0.048 0.000 0.959 30 N HN 0.486 nan 8.380 nan 0.000 0.544 31 I N 1.101 121.593 120.570 -0.130 0.000 2.308 31 I HA 0.044 4.214 4.170 0.000 0.000 0.293 31 I C 0.829 176.904 176.117 -0.069 0.000 1.078 31 I CA -0.039 61.187 61.300 -0.123 0.000 1.292 31 I CB -0.208 37.656 38.000 -0.228 0.000 1.423 31 I HN -0.058 nan 8.210 nan 0.000 0.493 32 T N 7.561 122.068 114.554 -0.079 0.000 2.831 32 T HA -0.013 4.338 4.350 0.000 0.000 0.291 32 T C 0.946 175.512 174.700 -0.224 0.000 0.981 32 T CA 0.139 62.156 62.100 -0.140 0.000 1.174 32 T CB -0.247 68.552 68.868 -0.115 0.000 0.929 32 T HN 0.541 nan 8.240 nan 0.000 0.532 33 N N 0.684 119.133 118.700 -0.418 0.000 2.725 33 N HA -0.185 4.555 4.740 0.000 0.000 0.249 33 N C -0.284 175.051 175.510 -0.291 0.000 1.103 33 N CA 0.368 52.936 53.050 -0.803 0.000 0.707 33 N CB -1.808 35.882 38.487 -1.328 0.000 1.043 33 N HN 0.692 nan 8.380 nan 0.000 0.553 34 F N 1.766 121.606 119.950 -0.184 0.000 2.608 34 F HA 0.090 4.617 4.527 0.000 0.000 0.380 34 F C 1.637 177.533 175.800 0.160 0.000 1.083 34 F CA 0.945 58.926 58.000 -0.031 0.000 1.266 34 F CB 0.617 39.580 39.000 -0.062 0.000 1.076 34 F HN 0.165 nan 8.300 nan 0.000 0.574 35 S N 3.001 118.338 115.700 -0.604 0.000 2.733 35 S HA 0.634 5.104 4.470 0.000 0.000 0.247 35 S C 0.288 174.394 174.600 -0.822 0.000 1.043 35 S CA 0.118 58.048 58.200 -0.449 0.000 1.066 35 S CB -0.028 63.176 63.200 0.007 0.000 1.045 35 S HN 1.363 nan 8.310 nan 0.000 0.586 36 G N 0.242 108.246 108.800 -1.326 0.000 2.337 36 G HA2 0.422 4.383 3.960 0.000 0.000 0.298 36 G HA3 0.422 4.383 3.960 0.000 0.000 0.298 36 G C -1.129 173.660 174.900 -0.186 0.000 1.335 36 G CA -0.139 44.569 45.100 -0.654 0.000 0.875 36 G HN 1.358 nan 8.290 nan 0.000 0.579 37 C N -1.672 117.709 119.300 0.135 0.000 3.311 37 C HA 0.907 5.367 4.460 0.000 0.000 0.325 37 C C -0.937 174.109 174.990 0.093 0.000 1.352 37 C CA -0.838 58.252 59.018 0.120 0.000 1.308 37 C CB 1.271 29.077 27.740 0.110 0.000 1.619 37 C HN 1.222 nan 8.230 nan 0.000 0.469 38 Q N 1.009 120.765 119.800 -0.074 0.000 2.304 38 Q HA 0.814 5.154 4.340 0.000 0.000 0.270 38 Q C -1.930 173.856 176.000 -0.357 0.000 1.035 38 Q CA -0.532 55.177 55.803 -0.156 0.000 0.781 38 Q CB 1.556 30.291 28.738 -0.005 0.000 1.261 38 Q HN 0.856 nan 8.270 nan 0.000 0.444 39 L N 3.236 124.106 121.223 -0.587 0.000 2.410 39 L HA 0.518 4.858 4.340 0.000 0.000 0.270 39 L C -0.897 175.746 176.870 -0.379 0.000 0.983 39 L CA -0.961 53.486 54.840 -0.656 0.000 0.822 39 L CB 2.203 43.697 42.059 -0.942 0.000 1.285 39 L HN 0.603 nan 8.230 nan 0.000 0.409 40 N N 3.569 122.202 118.700 -0.112 0.000 2.558 40 N HA 0.444 5.184 4.740 0.000 0.000 0.242 40 N C -1.014 174.681 175.510 0.309 0.000 0.979 40 N CA -0.283 52.821 53.050 0.089 0.000 0.931 40 N CB 1.077 39.598 38.487 0.056 0.000 1.122 40 N HN 0.561 nan 8.380 nan 0.000 0.508 41 M N 2.933 122.757 119.600 0.374 0.000 2.205 41 M HA 0.389 4.870 4.480 0.000 0.000 0.344 41 M C -0.938 175.527 176.300 0.274 0.000 1.085 41 M CA -0.856 54.682 55.300 0.397 0.000 1.001 41 M CB 0.728 33.614 32.600 0.476 0.000 1.626 41 M HN 0.216 nan 8.290 nan 0.000 0.442 42 K N 5.197 125.692 120.400 0.158 0.000 2.213 42 K HA 0.469 4.790 4.320 0.000 0.000 0.270 42 K C -1.855 174.796 176.600 0.085 0.000 1.002 42 K CA -0.227 56.099 56.287 0.065 0.000 0.868 42 K CB 0.729 33.231 32.500 0.004 0.000 1.093 42 K HN 0.569 nan 8.250 nan 0.000 0.454 43 Y N -0.461 119.831 120.300 -0.013 0.000 2.634 43 Y HA 0.542 5.092 4.550 0.000 0.000 0.340 43 Y C -0.762 175.104 175.900 -0.057 0.000 1.058 43 Y CA -1.486 56.555 58.100 -0.099 0.000 1.081 43 Y CB 1.122 39.461 38.460 -0.201 0.000 1.295 43 Y HN 0.440 nan 8.280 nan 0.000 0.487 44 D N 3.083 123.505 120.400 0.035 0.000 2.339 44 D HA 0.259 4.899 4.640 0.000 0.000 0.241 44 D C -1.870 174.484 176.300 0.091 0.000 1.183 44 D CA -2.661 51.332 54.000 -0.012 0.000 0.859 44 D CB 1.537 42.347 40.800 0.018 0.000 1.067 44 D HN 0.428 nan 8.370 nan 0.000 0.484 45 P HA 0.005 nan 4.420 nan 0.000 0.237 45 P C 0.758 178.123 177.300 0.108 0.000 1.178 45 P CA 0.282 63.457 63.100 0.125 0.000 0.766 45 P CB 0.315 32.011 31.700 -0.007 0.000 0.876 46 A N -0.445 122.409 122.820 0.058 0.000 2.123 46 A HA 0.080 4.400 4.320 0.000 0.000 0.214 46 A C 2.049 179.664 177.584 0.052 0.000 1.152 46 A CA 1.030 53.096 52.037 0.047 0.000 0.728 46 A CB -0.718 18.297 19.000 0.025 0.000 0.814 46 A HN 0.108 nan 8.150 nan 0.000 0.464 47 V N -1.048 118.903 119.914 0.063 0.000 3.151 47 V HA 0.301 4.421 4.120 0.000 0.000 0.241 47 V C 0.426 176.541 176.094 0.035 0.000 1.173 47 V CA 0.479 62.802 62.300 0.039 0.000 1.154 47 V CB 0.038 31.874 31.823 0.022 0.000 0.898 47 V HN 0.354 nan 8.190 nan 0.000 0.473 48 L N 0.478 121.745 121.223 0.073 0.000 2.354 48 L HA 0.658 4.998 4.340 0.000 0.000 0.264 48 L C -0.818 176.137 176.870 0.143 0.000 1.008 48 L CA -0.314 54.553 54.840 0.045 0.000 0.819 48 L CB 2.230 44.179 42.059 -0.183 0.000 1.339 48 L HN 0.145 nan 8.230 nan 0.000 0.420 49 Q N 3.324 123.190 119.800 0.111 0.000 2.292 49 Q HA 0.443 4.783 4.340 0.000 0.000 0.270 49 Q C -2.658 173.273 176.000 -0.114 0.000 1.024 49 Q CA -1.756 54.077 55.803 0.050 0.000 0.768 49 Q CB 3.025 31.798 28.738 0.058 0.000 1.250 49 Q HN 0.217 nan 8.270 nan 0.000 0.447 50 P HA 0.050 nan 4.420 nan 0.000 0.271 50 P C -0.820 176.166 177.300 -0.523 0.000 1.216 50 P CA -0.026 62.516 63.100 -0.930 0.000 0.771 50 P CB 0.988 31.788 31.700 -1.500 0.000 0.864 51 V N 0.063 119.753 119.914 -0.372 0.000 2.876 51 V HA 0.667 4.787 4.120 0.000 0.000 0.312 51 V C 0.269 176.448 176.094 0.142 0.000 1.085 51 V CA -0.904 61.394 62.300 -0.004 0.000 0.945 51 V CB 1.299 33.108 31.823 -0.023 0.000 1.017 51 V HN 0.654 nan 8.190 nan 0.000 0.428 52 T N 0.481 115.151 114.554 0.194 0.000 2.802 52 T HA 0.217 4.567 4.350 0.000 0.000 0.305 52 T C 1.386 176.099 174.700 0.022 0.000 1.053 52 T CA 0.324 62.476 62.100 0.087 0.000 1.058 52 T CB 0.882 69.734 68.868 -0.027 0.000 0.988 52 T HN 1.647 nan 8.240 nan 0.000 0.539 53 S N 0.074 115.770 115.700 -0.006 0.000 2.507 53 S HA -0.094 4.376 4.470 0.000 0.000 0.235 53 S C 1.845 176.437 174.600 -0.014 0.000 0.988 53 S CA 0.550 58.741 58.200 -0.015 0.000 0.944 53 S CB -0.892 62.295 63.200 -0.021 0.000 0.762 53 S HN 0.948 nan 8.310 nan 0.000 0.526 54 S N 0.205 115.895 115.700 -0.017 0.000 2.650 54 S HA 0.475 4.946 4.470 0.000 0.000 0.219 54 S C 1.620 176.216 174.600 -0.007 0.000 0.960 54 S CA 0.281 58.472 58.200 -0.015 0.000 0.925 54 S CB -0.563 62.623 63.200 -0.022 0.000 0.775 54 S HN 1.215 nan 8.310 nan 0.000 0.525 55 G N 0.258 109.057 108.800 -0.001 0.000 2.253 55 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 55 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 55 G C 0.181 175.089 174.900 0.013 0.000 0.998 55 G CA 0.118 45.220 45.100 0.004 0.000 0.621 55 G HN 0.609 nan 8.290 nan 0.000 0.524 56 V N 1.682 121.605 119.914 0.016 0.000 2.881 56 V HA 0.607 4.727 4.120 0.000 0.000 0.303 56 V C 1.254 177.383 176.094 0.058 0.000 1.070 56 V CA 0.115 62.430 62.300 0.024 0.000 1.074 56 V CB 1.463 33.290 31.823 0.008 0.000 1.012 56 V HN 1.205 nan 8.190 nan 0.000 0.482 57 A N 3.989 126.848 122.820 0.064 0.000 2.440 57 A HA 0.381 4.701 4.320 0.000 0.000 0.251 57 A C -0.509 177.176 177.584 0.168 0.000 1.089 57 A CA -0.162 51.938 52.037 0.105 0.000 0.779 57 A CB -0.257 18.791 19.000 0.080 0.000 1.022 57 A HN 0.629 nan 8.150 nan 0.000 0.492 58 Y N 1.662 121.941 120.300 -0.035 0.000 2.810 58 Y HA 0.179 4.730 4.550 0.000 0.000 0.332 58 Y C 1.733 177.639 175.900 0.011 0.000 1.243 58 Y CA 1.149 59.234 58.100 -0.025 0.000 1.537 58 Y CB 0.271 38.712 38.460 -0.032 0.000 1.265 58 Y HN 0.863 nan 8.280 nan 0.000 0.572 59 T N 0.841 115.452 114.554 0.095 0.000 2.889 59 T HA 0.458 4.808 4.350 0.000 0.000 0.278 59 T C -0.161 174.586 174.700 0.078 0.000 0.995 59 T CA -1.274 60.871 62.100 0.075 0.000 0.966 59 T CB 1.107 69.991 68.868 0.027 0.000 1.237 59 T HN 0.334 nan 8.240 nan 0.000 0.591 60 K N 1.165 121.605 120.400 0.066 0.000 2.524 60 K HA 0.207 4.527 4.320 0.000 0.000 0.279 60 K C 1.032 177.653 176.600 0.035 0.000 0.993 60 K CA 1.638 57.962 56.287 0.063 0.000 1.030 60 K CB -0.280 32.250 32.500 0.049 0.000 0.891 60 K HN 1.316 nan 8.250 nan 0.000 0.488 61 S N 0.330 116.058 115.700 0.046 0.000 3.127 61 S HA -0.195 4.275 4.470 0.000 0.000 0.281 61 S C 0.032 174.609 174.600 -0.038 0.000 1.293 61 S CA 1.391 59.603 58.200 0.021 0.000 1.156 61 S CB -2.477 60.730 63.200 0.012 0.000 1.389 61 S HN 0.650 nan 8.310 nan 0.000 0.672 62 T N 4.602 119.101 114.554 -0.091 0.000 2.799 62 T HA 0.427 4.778 4.350 0.000 0.000 0.296 62 T C 0.523 175.032 174.700 -0.318 0.000 0.947 62 T CA 0.012 61.941 62.100 -0.286 0.000 1.141 62 T CB 0.440 68.984 68.868 -0.540 0.000 0.891 62 T HN 0.332 nan 8.240 nan 0.000 0.533 63 M N 5.315 124.744 119.600 -0.286 0.000 2.241 63 M HA 0.279 4.759 4.480 0.000 0.000 0.335 63 M C -1.739 174.340 176.300 -0.368 0.000 1.122 63 M CA -2.886 52.262 55.300 -0.254 0.000 1.164 63 M CB 0.017 32.515 32.600 -0.169 0.000 1.459 63 M HN 0.347 nan 8.290 nan 0.000 0.461 64 P HA 0.116 nan 4.420 nan 0.000 0.271 64 P C 0.102 177.275 177.300 -0.211 0.000 1.233 64 P CA -0.269 62.665 63.100 -0.276 0.000 0.789 64 P CB 0.121 31.483 31.700 -0.564 0.000 0.951 65 G N -0.048 108.681 108.800 -0.118 0.000 2.614 65 G HA2 0.365 4.325 3.960 0.000 0.000 0.239 65 G HA3 0.365 4.325 3.960 0.000 0.000 0.239 65 G C -0.001 174.854 174.900 -0.074 0.000 1.240 65 G CA -0.054 44.994 45.100 -0.086 0.000 0.842 65 G HN 0.694 nan 8.290 nan 0.000 0.584 66 A N 0.244 123.037 122.820 -0.045 0.000 2.407 66 A HA 0.659 4.979 4.320 0.000 0.000 0.248 66 A C 1.019 178.602 177.584 -0.002 0.000 1.082 66 A CA 0.488 52.514 52.037 -0.018 0.000 0.785 66 A CB 0.450 19.447 19.000 -0.005 0.000 1.020 66 A HN 1.291 nan 8.150 nan 0.000 0.489 67 G N -0.761 108.050 108.800 0.017 0.000 3.019 67 G HA2 0.424 4.384 3.960 0.000 0.000 0.152 67 G HA3 0.424 4.384 3.960 0.000 0.000 0.152 67 G C 0.874 175.795 174.900 0.035 0.000 1.320 67 G CA 0.634 45.749 45.100 0.026 0.000 1.013 67 G HN 1.149 nan 8.290 nan 0.000 0.593 68 T N -1.851 112.727 114.554 0.039 0.000 3.022 68 T HA 0.347 4.698 4.350 0.000 0.000 0.250 68 T C 0.999 175.742 174.700 0.071 0.000 1.060 68 T CA 0.448 62.576 62.100 0.047 0.000 1.013 68 T CB -0.500 68.389 68.868 0.035 0.000 0.982 68 T HN 0.620 nan 8.240 nan 0.000 0.508 69 I N -2.478 118.139 120.570 0.078 0.000 3.206 69 I HA 0.589 4.759 4.170 0.000 0.000 0.313 69 I C -0.190 175.993 176.117 0.110 0.000 1.103 69 I CA -1.961 59.410 61.300 0.119 0.000 0.985 69 I CB 1.641 39.712 38.000 0.120 0.000 1.240 69 I HN -0.053 nan 8.210 nan 0.000 0.464 70 L N 0.578 121.870 121.223 0.115 0.000 4.089 70 L HA -0.203 4.137 4.340 0.000 0.000 0.408 70 L C 0.117 177.075 176.870 0.146 0.000 1.184 70 L CA 0.267 55.066 54.840 -0.069 0.000 0.947 70 L CB -1.886 40.062 42.059 -0.184 0.000 2.066 70 L HN 0.784 nan 8.230 nan 0.000 0.851 71 N N -1.344 117.504 118.700 0.246 0.000 2.184 71 N HA 0.154 4.894 4.740 0.000 0.000 0.206 71 N C 0.571 176.215 175.510 0.222 0.000 1.151 71 N CA 0.153 53.320 53.050 0.196 0.000 0.878 71 N CB 0.748 39.310 38.487 0.125 0.000 1.014 71 N HN 0.233 nan 8.380 nan 0.000 0.512 72 S N 0.437 116.347 115.700 0.350 0.000 2.681 72 S HA 0.096 4.566 4.470 0.000 0.000 0.270 72 S C 0.183 174.792 174.600 0.014 0.000 1.209 72 S CA -0.457 57.875 58.200 0.219 0.000 0.988 72 S CB 1.186 64.611 63.200 0.374 0.000 1.006 72 S HN 0.085 nan 8.310 nan 0.000 0.558 73 D N 0.276 120.495 120.400 -0.302 0.000 2.688 73 D HA 0.219 4.859 4.640 0.000 0.000 0.228 73 D C -0.966 174.773 176.300 -0.935 0.000 1.116 73 D CA 0.018 53.728 54.000 -0.484 0.000 1.023 73 D CB -0.813 39.731 40.800 -0.427 0.000 1.100 73 D HN 0.364 nan 8.370 nan 0.000 0.487 74 F N 0.551 120.245 119.950 -0.427 0.000 2.815 74 F HA 0.246 4.773 4.527 0.000 0.000 0.335 74 F C 0.541 176.167 175.800 -0.290 0.000 1.179 74 F CA -0.900 56.786 58.000 -0.524 0.000 1.204 74 F CB -0.454 37.895 39.000 -1.085 0.000 1.050 74 F HN -0.038 nan 8.300 nan 0.000 0.510 75 N N 2.157 120.843 118.700 -0.022 0.000 2.525 75 N HA -0.224 4.516 4.740 0.000 0.000 0.283 75 N C -0.915 174.688 175.510 0.155 0.000 1.259 75 N CA 0.051 53.133 53.050 0.053 0.000 0.689 75 N CB -0.801 37.694 38.487 0.015 0.000 0.899 75 N HN 0.341 nan 8.380 nan 0.000 0.541 76 L N 2.923 124.272 121.223 0.210 0.000 2.433 76 L HA 0.252 4.592 4.340 0.000 0.000 0.275 76 L C 1.138 178.054 176.870 0.075 0.000 1.128 76 L CA -0.090 54.861 54.840 0.184 0.000 0.875 76 L CB 0.317 42.471 42.059 0.158 0.000 1.171 76 L HN 0.436 nan 8.230 nan 0.000 0.463 77 R N 4.553 125.077 120.500 0.040 0.000 2.490 77 R HA 0.500 4.840 4.340 0.000 0.000 0.278 77 R C -0.969 175.344 176.300 0.022 0.000 1.069 77 R CA -0.612 55.498 56.100 0.016 0.000 1.080 77 R CB 0.813 31.108 30.300 -0.009 0.000 1.030 77 R HN 0.668 nan 8.270 nan 0.000 0.491 78 Q N 1.718 121.535 119.800 0.028 0.000 2.331 78 Q HA 0.500 4.841 4.340 0.000 0.000 0.272 78 Q C -1.562 174.469 176.000 0.052 0.000 1.062 78 Q CA -1.120 54.712 55.803 0.049 0.000 0.806 78 Q CB 3.123 31.882 28.738 0.034 0.000 1.312 78 Q HN 0.522 nan 8.270 nan 0.000 0.431 79 V N 0.383 120.349 119.914 0.087 0.000 2.851 79 V HA 0.872 4.992 4.120 0.000 0.000 0.307 79 V C -1.156 175.021 176.094 0.137 0.000 1.129 79 V CA -0.814 61.536 62.300 0.083 0.000 0.932 79 V CB 1.794 33.657 31.823 0.067 0.000 1.024 79 V HN 0.846 nan 8.190 nan 0.000 0.426 80 A N 2.259 125.147 122.820 0.115 0.000 2.401 80 A HA 0.910 5.230 4.320 0.000 0.000 0.310 80 A C -1.245 176.411 177.584 0.120 0.000 1.075 80 A CA -0.403 51.729 52.037 0.158 0.000 0.746 80 A CB 1.873 20.948 19.000 0.126 0.000 1.277 80 A HN 0.869 nan 8.150 nan 0.000 0.425 81 D N 1.159 121.646 120.400 0.144 0.000 2.472 81 D HA 0.205 4.845 4.640 0.000 0.000 0.248 81 D C -1.202 175.181 176.300 0.139 0.000 1.271 81 D CA -0.309 53.760 54.000 0.114 0.000 0.888 81 D CB 0.143 40.996 40.800 0.088 0.000 1.337 81 D HN 0.392 nan 8.370 nan 0.000 0.526 82 N N 1.626 120.421 118.700 0.158 0.000 2.499 82 N HA 0.206 4.947 4.740 0.000 0.000 0.281 82 N C -0.729 174.869 175.510 0.146 0.000 1.098 82 N CA -0.224 52.943 53.050 0.194 0.000 0.979 82 N CB 1.451 40.091 38.487 0.256 0.000 1.121 82 N HN 0.339 nan 8.380 nan 0.000 0.466 83 D N 2.581 123.059 120.400 0.130 0.000 2.472 83 D HA 0.205 4.846 4.640 0.000 0.000 0.234 83 D C 0.784 177.134 176.300 0.084 0.000 1.088 83 D CA -0.396 53.654 54.000 0.084 0.000 0.882 83 D CB 0.548 41.377 40.800 0.048 0.000 1.037 83 D HN 0.392 nan 8.370 nan 0.000 0.520 84 L N 2.346 123.638 121.223 0.114 0.000 2.395 84 L HA 0.042 4.382 4.340 0.000 0.000 0.218 84 L C 2.052 178.970 176.870 0.080 0.000 1.130 84 L CA 0.505 55.435 54.840 0.149 0.000 0.826 84 L CB 0.091 42.255 42.059 0.175 0.000 0.941 84 L HN 0.338 nan 8.230 nan 0.000 0.451 85 E N 0.542 120.767 120.200 0.042 0.000 2.072 85 E HA -0.159 4.192 4.350 0.000 0.000 0.190 85 E C 1.847 178.429 176.600 -0.030 0.000 0.982 85 E CA 0.900 57.309 56.400 0.015 0.000 0.803 85 E CB 0.110 29.820 29.700 0.017 0.000 0.755 85 E HN 0.425 nan 8.360 nan 0.000 0.453 86 K N -0.445 119.924 120.400 -0.052 0.000 2.361 86 K HA 0.063 4.383 4.320 0.000 0.000 0.196 86 K C 0.694 177.161 176.600 -0.223 0.000 1.039 86 K CA 0.522 56.751 56.287 -0.097 0.000 1.001 86 K CB 0.669 33.132 32.500 -0.063 0.000 0.795 86 K HN 0.199 nan 8.250 nan 0.000 0.495 87 G N 2.271 110.875 108.800 -0.326 0.000 2.341 87 G HA2 -0.179 3.781 3.960 0.000 0.000 0.278 87 G HA3 -0.179 3.781 3.960 0.000 0.000 0.278 87 G C -0.318 174.152 174.900 -0.718 0.000 1.111 87 G CA -0.386 44.137 45.100 -0.961 0.000 0.982 87 G HN 0.122 nan 8.290 nan 0.000 0.502 88 I N 0.580 121.046 120.570 -0.173 0.000 2.447 88 I HA 0.425 4.595 4.170 0.000 0.000 0.287 88 I C 0.430 176.694 176.117 0.244 0.000 1.023 88 I CA -0.890 60.444 61.300 0.056 0.000 1.083 88 I CB 1.637 39.663 38.000 0.044 0.000 1.245 88 I HN 0.056 nan 8.210 nan 0.000 0.434 89 L N 6.319 127.763 121.223 0.368 0.000 2.272 89 L HA 0.473 4.813 4.340 0.000 0.000 0.289 89 L C 0.139 177.231 176.870 0.370 0.000 1.032 89 L CA -0.325 54.762 54.840 0.411 0.000 0.810 89 L CB 1.257 43.608 42.059 0.487 0.000 1.205 89 L HN 0.530 nan 8.230 nan 0.000 0.422 90 N N 4.438 123.327 118.700 0.315 0.000 2.354 90 N HA 0.568 5.308 4.740 0.000 0.000 0.287 90 N C -1.469 174.211 175.510 0.285 0.000 1.016 90 N CA -0.268 52.903 53.050 0.202 0.000 0.871 90 N CB 2.037 40.596 38.487 0.119 0.000 1.299 90 N HN 0.448 nan 8.380 nan 0.000 0.482 91 F N 0.092 120.106 119.950 0.107 0.000 2.668 91 F HA 0.582 5.109 4.527 0.000 0.000 0.309 91 F C -0.838 175.005 175.800 0.072 0.000 1.117 91 F CA -0.960 57.091 58.000 0.086 0.000 0.951 91 F CB 1.316 40.373 39.000 0.094 0.000 1.323 91 F HN 0.179 nan 8.300 nan 0.000 0.451 92 S N 1.215 117.047 115.700 0.220 0.000 2.513 92 S HA 0.703 5.173 4.470 0.000 0.000 0.299 92 S C -1.415 173.322 174.600 0.229 0.000 1.087 92 S CA -0.724 57.564 58.200 0.148 0.000 1.012 92 S CB 1.232 64.490 63.200 0.097 0.000 1.044 92 S HN 0.708 nan 8.310 nan 0.000 0.485 93 K N 2.263 122.778 120.400 0.192 0.000 2.613 93 K HA 0.720 5.040 4.320 0.000 0.000 0.248 93 K C -1.360 175.235 176.600 -0.009 0.000 0.959 93 K CA -0.586 55.770 56.287 0.115 0.000 0.855 93 K CB 1.799 34.398 32.500 0.164 0.000 1.143 93 K HN 0.644 nan 8.250 nan 0.000 0.437 94 A N 2.469 125.239 122.820 -0.082 0.000 2.547 94 A HA 0.502 4.823 4.320 0.000 0.000 0.297 94 A C -1.693 175.810 177.584 -0.134 0.000 1.056 94 A CA -0.778 51.144 52.037 -0.192 0.000 0.688 94 A CB 0.628 19.508 19.000 -0.200 0.000 1.282 94 A HN 0.488 nan 8.150 nan 0.000 0.400 95 Y N 1.362 121.541 120.300 -0.201 0.000 2.425 95 Y HA 0.263 4.813 4.550 0.000 0.000 0.331 95 Y C 1.547 177.361 175.900 -0.144 0.000 1.157 95 Y CA -0.106 57.885 58.100 -0.182 0.000 1.372 95 Y CB 0.872 39.118 38.460 -0.357 0.000 1.253 95 Y HN 0.329 nan 8.280 nan 0.000 0.536 96 V N 0.687 120.658 119.914 0.095 0.000 2.685 96 V HA -0.062 4.058 4.120 0.000 0.000 0.244 96 V C 0.872 176.984 176.094 0.031 0.000 1.054 96 V CA 0.994 63.308 62.300 0.024 0.000 1.076 96 V CB -0.035 31.796 31.823 0.014 0.000 0.725 96 V HN 0.666 nan 8.190 nan 0.000 0.467 97 S N 1.313 117.047 115.700 0.057 0.000 4.183 97 S HA 0.299 4.769 4.470 0.000 0.000 0.195 97 S C 1.217 175.879 174.600 0.104 0.000 1.421 97 S CA -0.045 58.200 58.200 0.075 0.000 0.920 97 S CB -0.154 63.104 63.200 0.097 0.000 1.525 97 S HN 0.318 nan 8.310 nan 0.000 0.447 98 L N 0.772 122.033 121.223 0.064 0.000 2.109 98 L HA -0.072 4.268 4.340 0.000 0.000 0.207 98 L C 2.554 179.432 176.870 0.014 0.000 1.086 98 L CA 0.946 55.835 54.840 0.082 0.000 0.760 98 L CB -0.302 41.795 42.059 0.064 0.000 0.910 98 L HN 0.460 nan 8.230 nan 0.000 0.437 99 D N 0.454 120.844 120.400 -0.016 0.000 2.104 99 D HA -0.224 4.416 4.640 0.000 0.000 0.194 99 D C 1.485 177.755 176.300 -0.049 0.000 0.994 99 D CA 1.518 55.477 54.000 -0.068 0.000 0.830 99 D CB 0.147 40.918 40.800 -0.048 0.000 0.959 99 D HN 0.263 nan 8.370 nan 0.000 0.452 100 D N -0.505 119.925 120.400 0.051 0.000 2.123 100 D HA -0.194 4.447 4.640 0.000 0.000 0.196 100 D C 1.867 178.280 176.300 0.188 0.000 0.992 100 D CA 0.746 54.834 54.000 0.148 0.000 0.833 100 D CB -0.671 40.279 40.800 0.249 0.000 0.954 100 D HN 0.351 nan 8.370 nan 0.000 0.455 101 Y N 1.823 122.062 120.300 -0.101 0.000 2.145 101 Y HA -0.138 4.413 4.550 0.000 0.000 0.286 101 Y C 2.274 177.938 175.900 -0.393 0.000 1.145 101 Y CA 1.477 59.269 58.100 -0.513 0.000 1.148 101 Y CB -0.138 38.004 38.460 -0.531 0.000 0.981 101 Y HN -0.144 nan 8.280 nan 0.000 0.507 102 R N -1.103 119.056 120.500 -0.569 0.000 2.091 102 R HA -0.145 4.195 4.340 0.000 0.000 0.238 102 R C 2.103 177.986 176.300 -0.696 0.000 1.136 102 R CA 1.914 57.277 56.100 -1.229 0.000 0.959 102 R CB -0.741 28.883 30.300 -1.128 0.000 0.856 102 R HN 0.287 nan 8.270 nan 0.000 0.437 103 T N 0.892 115.241 114.554 -0.342 0.000 2.788 103 T HA -0.108 4.242 4.350 0.000 0.000 0.268 103 T C 1.918 176.555 174.700 -0.106 0.000 1.044 103 T CA 1.320 63.313 62.100 -0.177 0.000 1.139 103 T CB -0.170 68.648 68.868 -0.082 0.000 0.867 103 T HN 0.374 nan 8.240 nan 0.000 0.454 104 A N 1.060 123.843 122.820 -0.061 0.000 2.019 104 A HA 0.404 4.724 4.320 0.000 0.000 0.219 104 A C 1.882 179.463 177.584 -0.006 0.000 1.164 104 A CA 1.442 53.496 52.037 0.028 0.000 0.644 104 A CB -0.919 18.182 19.000 0.167 0.000 0.805 104 A HN 1.092 nan 8.150 nan 0.000 0.449 105 A N -2.777 119.999 122.820 -0.072 0.000 2.822 105 A HA 0.096 4.416 4.320 0.000 0.000 0.287 105 A C 0.661 178.324 177.584 0.131 0.000 1.479 105 A CA 1.234 53.313 52.037 0.071 0.000 0.779 105 A CB -1.965 17.054 19.000 0.031 0.000 1.022 105 A HN 2.202 nan 8.150 nan 0.000 0.532 106 A N -0.084 122.791 122.820 0.091 0.000 3.409 106 A HA 0.634 4.954 4.320 0.000 0.000 0.282 106 A C -1.840 175.742 177.584 -0.003 0.000 1.064 106 A CA -0.343 51.724 52.037 0.051 0.000 0.889 106 A CB 0.583 19.628 19.000 0.075 0.000 1.251 106 A HN 0.567 nan 8.150 nan 0.000 0.538 107 P HA 0.233 nan 4.420 nan 0.000 0.271 107 P C -0.534 176.805 177.300 0.065 0.000 1.218 107 P CA 0.124 63.132 63.100 -0.154 0.000 0.780 107 P CB 0.871 32.287 31.700 -0.472 0.000 0.901 108 E N 1.579 121.946 120.200 0.278 0.000 1.936 108 E HA 0.076 4.426 4.350 0.000 0.000 0.267 108 E C 0.655 177.376 176.600 0.201 0.000 1.076 108 E CA -0.060 56.497 56.400 0.261 0.000 0.870 108 E CB 0.334 30.258 29.700 0.372 0.000 1.093 108 E HN 0.417 nan 8.360 nan 0.000 0.411 109 Q N 0.798 120.631 119.800 0.056 0.000 2.396 109 Q HA 0.077 4.417 4.340 0.000 0.000 0.209 109 Q C 0.036 175.961 176.000 -0.126 0.000 0.906 109 Q CA 0.631 56.413 55.803 -0.035 0.000 0.927 109 Q CB 0.921 29.624 28.738 -0.057 0.000 1.069 109 Q HN 0.225 nan 8.270 nan 0.000 0.523 110 T N 0.169 114.672 114.554 -0.086 0.000 2.921 110 T HA 0.657 5.007 4.350 0.000 0.000 0.297 110 T C -0.436 174.224 174.700 -0.067 0.000 1.013 110 T CA -0.219 61.824 62.100 -0.096 0.000 0.990 110 T CB 1.897 70.732 68.868 -0.056 0.000 1.023 110 T HN 0.368 nan 8.240 nan 0.000 0.447 111 G N 1.245 109.995 108.800 -0.084 0.000 2.356 111 G HA2 0.356 4.316 3.960 0.000 0.000 0.300 111 G HA3 0.356 4.316 3.960 0.000 0.000 0.300 111 G C -1.150 173.720 174.900 -0.050 0.000 1.331 111 G CA -0.880 44.194 45.100 -0.043 0.000 0.905 111 G HN 0.652 nan 8.290 nan 0.000 0.587 112 T N 1.070 115.617 114.554 -0.011 0.000 2.728 112 T HA 0.413 4.763 4.350 0.000 0.000 0.296 112 T C 1.374 176.087 174.700 0.022 0.000 0.940 112 T CA -0.113 61.991 62.100 0.006 0.000 1.013 112 T CB 1.619 70.498 68.868 0.019 0.000 0.912 112 T HN 0.588 nan 8.240 nan 0.000 0.484 113 V N 2.138 122.072 119.914 0.034 0.000 2.649 113 V HA 0.339 4.459 4.120 0.000 0.000 0.248 113 V C 1.030 177.189 176.094 0.108 0.000 1.054 113 V CA 1.235 63.585 62.300 0.083 0.000 1.073 113 V CB -0.404 31.485 31.823 0.110 0.000 0.699 113 V HN 1.037 nan 8.190 nan 0.000 0.463 114 A N -1.236 121.645 122.820 0.102 0.000 2.608 114 A HA 0.701 5.021 4.320 0.000 0.000 0.292 114 A C -1.626 175.982 177.584 0.040 0.000 1.066 114 A CA -0.362 51.705 52.037 0.050 0.000 0.676 114 A CB 1.719 20.742 19.000 0.037 0.000 1.277 114 A HN -0.074 nan 8.150 nan 0.000 0.413 115 V N 0.702 120.607 119.914 -0.015 0.000 2.638 115 V HA 0.627 4.747 4.120 0.000 0.000 0.306 115 V C -0.753 175.306 176.094 -0.058 0.000 1.052 115 V CA -0.554 61.739 62.300 -0.012 0.000 0.885 115 V CB 1.779 33.595 31.823 -0.012 0.000 0.999 115 V HN 0.847 nan 8.190 nan 0.000 0.424 116 V N 4.514 124.379 119.914 -0.083 0.000 2.487 116 V HA 0.492 4.613 4.120 0.000 0.000 0.298 116 V C -0.161 175.717 176.094 -0.360 0.000 1.028 116 V CA -1.004 61.137 62.300 -0.264 0.000 0.860 116 V CB 1.891 33.468 31.823 -0.410 0.000 0.991 116 V HN 0.787 nan 8.190 nan 0.000 0.427 117 K N 4.154 124.311 120.400 -0.404 0.000 2.183 117 K HA 0.623 4.944 4.320 0.000 0.000 0.274 117 K C -1.455 174.819 176.600 -0.544 0.000 1.009 117 K CA -0.267 55.836 56.287 -0.307 0.000 0.888 117 K CB 1.444 33.857 32.500 -0.144 0.000 1.078 117 K HN 0.443 nan 8.250 nan 0.000 0.459 118 F N 1.968 121.810 119.950 -0.180 0.000 2.482 118 F HA 0.291 4.818 4.527 0.000 0.000 0.331 118 F C 0.440 176.157 175.800 -0.139 0.000 1.115 118 F CA -0.847 57.022 58.000 -0.220 0.000 0.955 118 F CB 1.643 40.502 39.000 -0.234 0.000 1.136 118 F HN 0.285 nan 8.300 nan 0.000 0.452 119 K N 2.902 123.336 120.400 0.057 0.000 2.234 119 K HA 0.512 4.832 4.320 0.000 0.000 0.282 119 K C -1.058 175.568 176.600 0.044 0.000 1.039 119 K CA -0.431 55.876 56.287 0.033 0.000 0.928 119 K CB 1.007 33.514 32.500 0.012 0.000 1.039 119 K HN 0.497 nan 8.250 nan 0.000 0.470 120 V N 7.306 127.234 119.914 0.023 0.000 2.427 120 V HA 0.028 4.149 4.120 0.000 0.000 0.268 120 V C 1.209 177.311 176.094 0.013 0.000 1.046 120 V CA -0.065 62.241 62.300 0.009 0.000 0.970 120 V CB 0.723 32.543 31.823 -0.006 0.000 1.001 120 V HN 0.839 nan 8.190 nan 0.000 0.476 121 L N 3.766 125.001 121.223 0.019 0.000 2.249 121 L HA 0.231 4.571 4.340 0.000 0.000 0.207 121 L C 0.739 177.618 176.870 0.015 0.000 1.090 121 L CA 0.877 55.731 54.840 0.023 0.000 0.802 121 L CB -0.094 41.987 42.059 0.037 0.000 0.947 121 L HN 0.530 nan 8.230 nan 0.000 0.453 122 K N 0.365 120.771 120.400 0.009 0.000 2.501 122 K HA 0.233 4.553 4.320 0.000 0.000 0.252 122 K C -0.880 175.715 176.600 -0.009 0.000 0.934 122 K CA -0.432 55.857 56.287 0.003 0.000 0.797 122 K CB 2.595 35.101 32.500 0.010 0.000 1.270 122 K HN -0.151 nan 8.250 nan 0.000 0.431 123 E N 4.230 124.422 120.200 -0.012 0.000 1.936 123 E HA 0.030 4.380 4.350 0.000 0.000 0.267 123 E C -1.113 175.471 176.600 -0.027 0.000 1.076 123 E CA -0.054 56.331 56.400 -0.024 0.000 0.870 123 E CB 0.341 30.027 29.700 -0.022 0.000 1.093 123 E HN 0.593 nan 8.360 nan 0.000 0.411 124 E N 1.520 121.696 120.200 -0.038 0.000 2.407 124 E HA 0.251 4.601 4.350 0.000 0.000 0.279 124 E C -1.053 175.496 176.600 -0.084 0.000 1.012 124 E CA -1.009 55.368 56.400 -0.039 0.000 0.800 124 E CB 0.665 30.364 29.700 -0.001 0.000 1.276 124 E HN 0.023 nan 8.360 nan 0.000 0.452 125 T N 1.524 115.999 114.554 -0.131 0.000 2.866 125 T HA 0.228 4.578 4.350 0.000 0.000 0.293 125 T C -0.251 174.276 174.700 -0.288 0.000 1.005 125 T CA 0.408 62.304 62.100 -0.340 0.000 1.162 125 T CB 0.391 68.936 68.868 -0.539 0.000 0.968 125 T HN 0.424 nan 8.240 nan 0.000 0.530 126 S N 1.330 116.838 115.700 -0.320 0.000 2.550 126 S HA 0.689 5.159 4.470 0.000 0.000 0.270 126 S C -0.890 173.659 174.600 -0.085 0.000 1.145 126 S CA -0.845 57.317 58.200 -0.064 0.000 0.852 126 S CB 1.454 64.626 63.200 -0.047 0.000 1.119 126 S HN 0.894 nan 8.310 nan 0.000 0.465 127 S N 2.608 118.359 115.700 0.085 0.000 2.568 127 S HA 0.835 5.305 4.470 0.000 0.000 0.293 127 S C -1.110 173.462 174.600 -0.047 0.000 1.089 127 S CA -0.740 57.479 58.200 0.031 0.000 0.945 127 S CB 1.114 64.431 63.200 0.194 0.000 1.077 127 S HN 0.618 nan 8.310 nan 0.000 0.485 128 I N 1.792 122.300 120.570 -0.103 0.000 2.466 128 I HA 0.587 4.757 4.170 0.000 0.000 0.289 128 I C -0.601 175.428 176.117 -0.147 0.000 1.026 128 I CA -0.324 60.895 61.300 -0.135 0.000 1.078 128 I CB 2.214 40.082 38.000 -0.220 0.000 1.249 128 I HN 0.714 nan 8.210 nan 0.000 0.429 129 S N 4.327 119.940 115.700 -0.144 0.000 2.556 129 S HA 0.604 5.074 4.470 0.000 0.000 0.271 129 S C -0.784 173.718 174.600 -0.163 0.000 1.135 129 S CA -0.703 57.387 58.200 -0.183 0.000 0.858 129 S CB 1.438 64.600 63.200 -0.063 0.000 1.114 129 S HN 0.235 nan 8.310 nan 0.000 0.468 130 F N 2.059 122.045 119.950 0.059 0.000 2.471 130 F HA 0.432 4.959 4.527 0.000 0.000 0.353 130 F C 1.071 176.886 175.800 0.025 0.000 1.113 130 F CA -0.106 57.922 58.000 0.047 0.000 1.262 130 F CB 0.323 39.347 39.000 0.040 0.000 1.146 130 F HN 0.476 nan 8.300 nan 0.000 0.578 131 E N 1.107 121.433 120.200 0.211 0.000 2.331 131 E HA 0.198 4.548 4.350 0.000 0.000 0.275 131 E C -1.477 175.166 176.600 0.072 0.000 0.895 131 E CA -1.061 55.400 56.400 0.102 0.000 0.753 131 E CB 2.028 31.761 29.700 0.056 0.000 1.216 131 E HN 0.415 nan 8.360 nan 0.000 0.434 132 D N 1.353 121.778 120.400 0.043 0.000 2.423 132 D HA 0.148 4.788 4.640 0.000 0.000 0.238 132 D C -0.198 176.114 176.300 0.020 0.000 1.142 132 D CA 0.829 54.844 54.000 0.024 0.000 0.884 132 D CB 1.292 42.100 40.800 0.014 0.000 1.199 132 D HN 0.238 nan 8.370 nan 0.000 0.438 133 T N -1.576 112.987 114.554 0.015 0.000 2.889 133 T HA 0.238 4.588 4.350 0.000 0.000 0.315 133 T C 1.231 175.938 174.700 0.013 0.000 1.291 133 T CA -0.310 61.799 62.100 0.015 0.000 1.028 133 T CB 1.205 70.087 68.868 0.023 0.000 1.235 133 T HN 0.372 nan 8.240 nan 0.000 0.491 134 T N 0.569 115.130 114.554 0.013 0.000 2.803 134 T HA -0.112 4.238 4.350 0.000 0.000 0.269 134 T C 2.021 176.730 174.700 0.015 0.000 1.052 134 T CA 1.935 64.042 62.100 0.012 0.000 1.136 134 T CB -0.726 68.149 68.868 0.012 0.000 0.864 134 T HN 0.696 nan 8.240 nan 0.000 0.467 135 S N 0.530 116.241 115.700 0.018 0.000 2.515 135 S HA 0.140 4.610 4.470 0.000 0.000 0.231 135 S C 0.749 175.361 174.600 0.021 0.000 0.987 135 S CA -0.037 58.176 58.200 0.022 0.000 0.936 135 S CB -0.268 62.948 63.200 0.028 0.000 0.766 135 S HN 0.411 nan 8.310 nan 0.000 0.528 136 V N 3.610 123.533 119.914 0.015 0.000 2.467 136 V HA 0.361 4.481 4.120 0.000 0.000 0.260 136 V C -2.637 173.460 176.094 0.005 0.000 0.963 136 V CA -1.852 60.454 62.300 0.009 0.000 0.856 136 V CB 0.936 32.756 31.823 -0.006 0.000 1.087 136 V HN 0.228 nan 8.190 nan 0.000 0.467 137 P HA 0.222 nan 4.420 nan 0.000 0.272 137 P C 0.277 177.579 177.300 0.002 0.000 1.223 137 P CA 0.200 63.305 63.100 0.008 0.000 0.784 137 P CB 0.446 32.153 31.700 0.013 0.000 0.923 138 N N -1.912 116.787 118.700 -0.001 0.000 2.714 138 N HA -0.191 4.549 4.740 0.000 0.000 0.250 138 N C 0.082 175.580 175.510 -0.020 0.000 1.117 138 N CA 0.962 54.008 53.050 -0.007 0.000 0.719 138 N CB -1.572 36.915 38.487 -0.001 0.000 1.081 138 N HN 0.670 nan 8.380 nan 0.000 0.557 139 A N -0.084 122.721 122.820 -0.024 0.000 2.406 139 A HA 0.457 4.778 4.320 0.000 0.000 0.243 139 A C 0.554 178.121 177.584 -0.027 0.000 1.082 139 A CA 0.105 52.119 52.037 -0.038 0.000 0.786 139 A CB 0.384 19.360 19.000 -0.040 0.000 1.029 139 A HN 0.328 nan 8.150 nan 0.000 0.495 140 I N 1.548 122.104 120.570 -0.024 0.000 2.307 140 I HA 0.167 4.337 4.170 0.000 0.000 0.287 140 I C -0.449 175.666 176.117 -0.002 0.000 1.054 140 I CA -0.073 61.204 61.300 -0.039 0.000 1.218 140 I CB 0.403 38.338 38.000 -0.110 0.000 1.398 140 I HN 0.661 nan 8.210 nan 0.000 0.475 141 D N 5.629 126.036 120.400 0.012 0.000 2.689 141 D HA -0.197 4.443 4.640 0.000 0.000 0.237 141 D C 1.165 177.524 176.300 0.099 0.000 1.148 141 D CA 1.552 55.589 54.000 0.060 0.000 0.656 141 D CB -0.782 40.070 40.800 0.086 0.000 1.050 141 D HN 1.097 nan 8.370 nan 0.000 0.426 142 G N -0.761 108.067 108.800 0.047 0.000 2.162 142 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 142 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 142 G C 0.413 175.253 174.900 -0.099 0.000 0.976 142 G CA 1.077 46.197 45.100 0.033 0.000 0.655 142 G HN 1.096 nan 8.290 nan 0.000 0.533 143 T N -2.374 112.110 114.554 -0.116 0.000 2.829 143 T HA 0.714 5.064 4.350 0.000 0.000 0.280 143 T C -0.610 174.003 174.700 -0.146 0.000 0.999 143 T CA -0.586 61.376 62.100 -0.230 0.000 0.983 143 T CB 2.901 71.665 68.868 -0.173 0.000 0.968 143 T HN 0.836 nan 8.240 nan 0.000 0.446 144 V N 4.628 124.389 119.914 -0.255 0.000 2.443 144 V HA 0.454 4.574 4.120 0.000 0.000 0.293 144 V C -0.437 175.344 176.094 -0.522 0.000 1.021 144 V CA -0.801 61.284 62.300 -0.358 0.000 0.848 144 V CB 1.318 32.895 31.823 -0.410 0.000 0.998 144 V HN 0.863 nan 8.190 nan 0.000 0.424 145 L N 4.975 125.920 121.223 -0.463 0.000 2.329 145 L HA 0.670 5.010 4.340 0.000 0.000 0.279 145 L C -0.988 175.603 176.870 -0.464 0.000 1.014 145 L CA -0.391 54.235 54.840 -0.357 0.000 0.814 145 L CB 1.803 43.694 42.059 -0.280 0.000 1.257 145 L HN 0.419 nan 8.230 nan 0.000 0.424 146 F N 0.417 120.298 119.950 -0.115 0.000 2.480 146 F HA 0.327 4.854 4.527 0.000 0.000 0.329 146 F C 0.422 176.143 175.800 -0.133 0.000 1.091 146 F CA -0.901 57.028 58.000 -0.119 0.000 0.972 146 F CB 1.395 40.303 39.000 -0.153 0.000 1.150 146 F HN 0.495 nan 8.300 nan 0.000 0.467 147 D N 0.343 120.840 120.400 0.161 0.000 2.466 147 D HA 0.070 4.710 4.640 0.000 0.000 0.262 147 D C 0.491 176.932 176.300 0.235 0.000 1.177 147 D CA -0.721 53.340 54.000 0.102 0.000 1.035 147 D CB 0.344 41.181 40.800 0.062 0.000 1.105 147 D HN 0.564 nan 8.370 nan 0.000 0.551 148 W N -0.344 121.015 121.300 0.098 0.000 3.180 148 W HA 0.266 4.927 4.660 0.000 0.000 0.254 148 W C 0.034 176.596 176.519 0.073 0.000 1.318 148 W CA -0.659 56.763 57.345 0.129 0.000 1.608 148 W CB -1.517 28.033 29.460 0.149 0.000 1.124 148 W HN 0.119 nan 8.180 nan 0.000 0.694 149 N N 0.868 119.826 118.700 0.429 0.000 2.398 149 N HA 0.110 4.850 4.740 0.000 0.000 0.188 149 N C 1.752 177.342 175.510 0.133 0.000 1.122 149 N CA 1.206 54.381 53.050 0.207 0.000 0.866 149 N CB -0.040 38.561 38.487 0.191 0.000 0.970 149 N HN 0.383 nan 8.380 nan 0.000 0.462 150 G N 0.872 109.755 108.800 0.138 0.000 2.162 150 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 150 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 150 G C -0.519 174.466 174.900 0.142 0.000 0.976 150 G CA 0.052 45.182 45.100 0.049 0.000 0.655 150 G HN 0.274 nan 8.290 nan 0.000 0.533 151 D N -0.140 120.380 120.400 0.200 0.000 2.255 151 D HA 0.432 5.072 4.640 0.000 0.000 0.249 151 D C 0.817 177.277 176.300 0.268 0.000 1.078 151 D CA -0.486 53.639 54.000 0.208 0.000 0.896 151 D CB 0.889 41.774 40.800 0.141 0.000 1.194 151 D HN 0.330 nan 8.370 nan 0.000 0.429 152 R N 1.464 122.089 120.500 0.210 0.000 2.537 152 R HA 0.209 4.549 4.340 0.000 0.000 0.280 152 R C -0.053 176.263 176.300 0.028 0.000 1.058 152 R CA -0.345 55.771 56.100 0.027 0.000 1.057 152 R CB 0.328 30.609 30.300 -0.031 0.000 0.973 152 R HN 0.417 nan 8.270 nan 0.000 0.438 153 I N 5.264 125.832 120.570 -0.003 0.000 2.363 153 I HA -0.026 4.145 4.170 0.000 0.000 0.292 153 I C 1.154 177.343 176.117 0.119 0.000 1.075 153 I CA 0.314 61.657 61.300 0.071 0.000 1.333 153 I CB 1.267 39.309 38.000 0.071 0.000 1.415 153 I HN 0.617 nan 8.210 nan 0.000 0.502 154 Q N 4.131 123.976 119.800 0.076 0.000 2.424 154 Q HA 0.072 4.412 4.340 0.000 0.000 0.204 154 Q C 0.371 176.374 176.000 0.005 0.000 0.933 154 Q CA 0.215 56.040 55.803 0.037 0.000 0.929 154 Q CB 0.444 29.197 28.738 0.024 0.000 1.037 154 Q HN 0.854 nan 8.270 nan 0.000 0.511 155 S N -3.206 112.510 115.700 0.026 0.000 2.655 155 S HA 0.561 5.031 4.470 0.000 0.000 0.266 155 S C 0.332 174.944 174.600 0.018 0.000 1.149 155 S CA -0.168 58.007 58.200 -0.042 0.000 0.818 155 S CB 1.214 64.396 63.200 -0.030 0.000 1.130 155 S HN 0.274 nan 8.310 nan 0.000 0.476 156 G N -0.215 108.564 108.800 -0.035 0.000 2.175 156 G HA2 -0.112 3.848 3.960 0.000 0.000 0.244 156 G HA3 -0.112 3.848 3.960 0.000 0.000 0.244 156 G C -0.289 174.665 174.900 0.089 0.000 0.982 156 G CA 0.698 45.813 45.100 0.025 0.000 0.641 156 G HN 2.045 nan 8.290 nan 0.000 0.527 157 Y N -0.275 120.009 120.300 -0.027 0.000 2.545 157 Y HA 0.851 5.401 4.550 0.000 0.000 0.348 157 Y C -0.032 175.858 175.900 -0.016 0.000 1.002 157 Y CA -1.059 57.024 58.100 -0.028 0.000 1.039 157 Y CB 1.224 39.663 38.460 -0.035 0.000 1.271 157 Y HN 0.101 nan 8.280 nan 0.000 0.467 158 S N 1.250 117.010 115.700 0.101 0.000 2.565 158 S HA 0.601 5.072 4.470 0.000 0.000 0.290 158 S C -0.954 173.742 174.600 0.161 0.000 1.150 158 S CA -0.827 57.399 58.200 0.043 0.000 1.058 158 S CB 1.565 64.789 63.200 0.039 0.000 1.032 158 S HN 0.541 nan 8.310 nan 0.000 0.510 159 V N 4.012 123.996 119.914 0.116 0.000 2.318 159 V HA 0.346 4.467 4.120 0.000 0.000 0.271 159 V C -0.306 175.872 176.094 0.139 0.000 1.030 159 V CA -0.340 62.070 62.300 0.184 0.000 0.844 159 V CB 0.298 32.237 31.823 0.194 0.000 1.015 159 V HN 0.725 nan 8.190 nan 0.000 0.460 160 I N 6.849 127.497 120.570 0.130 0.000 2.281 160 I HA 0.447 4.618 4.170 0.000 0.000 0.293 160 I C 0.276 176.436 176.117 0.072 0.000 1.085 160 I CA 0.230 61.583 61.300 0.087 0.000 1.257 160 I CB 0.273 38.311 38.000 0.063 0.000 1.430 160 I HN 0.835 nan 8.210 nan 0.000 0.489 161 Q N 7.557 127.395 119.800 0.063 0.000 2.804 161 Q HA 0.551 4.891 4.340 0.000 0.000 0.302 161 Q C -3.095 172.931 176.000 0.042 0.000 0.885 161 Q CA -1.683 54.134 55.803 0.022 0.000 0.759 161 Q CB 2.138 30.873 28.738 -0.004 0.000 1.465 161 Q HN 0.100 nan 8.270 nan 0.000 0.432 162 P HA 0.257 nan 4.420 nan 0.000 0.274 162 P C -0.976 176.301 177.300 -0.039 0.000 1.246 162 P CA -0.127 62.959 63.100 -0.025 0.000 0.795 162 P CB 0.715 32.416 31.700 0.001 0.000 1.006 163 A N 1.342 124.115 122.820 -0.079 0.000 2.331 163 A HA 0.516 4.837 4.320 0.000 0.000 0.283 163 A C -0.332 177.193 177.584 -0.100 0.000 1.142 163 A CA -0.413 51.574 52.037 -0.084 0.000 0.812 163 A CB 0.110 19.054 19.000 -0.093 0.000 1.074 163 A HN 0.335 nan 8.150 nan 0.000 0.497 164 V N 3.526 123.371 119.914 -0.116 0.000 2.540 164 V HA 0.469 4.589 4.120 0.000 0.000 0.302 164 V C -0.639 175.345 176.094 -0.184 0.000 1.035 164 V CA -0.456 61.740 62.300 -0.172 0.000 0.873 164 V CB 1.487 33.178 31.823 -0.218 0.000 0.992 164 V HN 0.843 nan 8.190 nan 0.000 0.428 165 I N 4.121 124.568 120.570 -0.204 0.000 2.530 165 I HA 0.605 4.776 4.170 0.000 0.000 0.297 165 I C 0.489 176.489 176.117 -0.195 0.000 1.011 165 I CA 0.246 61.443 61.300 -0.172 0.000 1.107 165 I CB 1.509 39.421 38.000 -0.146 0.000 1.285 165 I HN 0.722 nan 8.210 nan 0.000 0.436 166 N N 3.927 122.533 118.700 -0.157 0.000 2.754 166 N HA -0.200 4.540 4.740 0.000 0.000 0.248 166 N C -0.484 174.913 175.510 -0.188 0.000 1.093 166 N CA 0.496 53.459 53.050 -0.144 0.000 0.699 166 N CB -1.350 37.069 38.487 -0.115 0.000 1.016 166 N HN 0.517 nan 8.380 nan 0.000 0.552 167 L N 1.472 122.556 121.223 -0.232 0.000 2.584 167 L HA 0.075 4.415 4.340 0.000 0.000 0.272 167 L C 0.472 177.239 176.870 -0.170 0.000 1.195 167 L CA 0.628 55.306 54.840 -0.271 0.000 0.920 167 L CB 0.385 42.258 42.059 -0.310 0.000 1.173 167 L HN 0.067 nan 8.230 nan 0.000 0.489 168 D N 5.358 125.683 120.400 -0.125 0.000 2.443 168 D HA 0.141 4.782 4.640 0.000 0.000 0.221 168 D C 0.962 177.275 176.300 0.021 0.000 1.097 168 D CA -0.246 53.729 54.000 -0.043 0.000 0.865 168 D CB 0.913 41.705 40.800 -0.015 0.000 1.034 168 D HN 0.678 nan 8.370 nan 0.000 0.511 169 M N 1.316 120.923 119.600 0.012 0.000 2.279 169 M HA -0.125 4.355 4.480 0.000 0.000 0.264 169 M C 1.659 178.090 176.300 0.218 0.000 1.062 169 M CA 1.257 56.619 55.300 0.104 0.000 1.099 169 M CB 0.056 32.675 32.600 0.031 0.000 1.394 169 M HN 0.247 nan 8.290 nan 0.000 0.426 170 T N -0.026 114.593 114.554 0.109 0.000 2.852 170 T HA -0.007 4.343 4.350 0.000 0.000 0.256 170 T C 1.825 176.565 174.700 0.066 0.000 1.038 170 T CA 0.943 63.087 62.100 0.073 0.000 1.141 170 T CB 0.081 68.971 68.868 0.036 0.000 0.869 170 T HN 0.335 nan 8.240 nan 0.000 0.439 171 K N 0.869 121.313 120.400 0.073 0.000 2.284 171 K HA 0.389 4.709 4.320 0.000 0.000 0.198 171 K C 0.978 177.636 176.600 0.098 0.000 1.048 171 K CA -0.059 56.265 56.287 0.061 0.000 0.987 171 K CB 0.234 32.760 32.500 0.044 0.000 0.800 171 K HN 0.215 nan 8.250 nan 0.000 0.486 172 A N 1.290 124.212 122.820 0.169 0.000 2.407 172 A HA 0.227 4.547 4.320 0.000 0.000 0.248 172 A C -0.188 177.565 177.584 0.282 0.000 1.082 172 A CA -0.118 52.082 52.037 0.273 0.000 0.785 172 A CB 0.495 19.663 19.000 0.281 0.000 1.020 172 A HN 0.074 nan 8.150 nan 0.000 0.489 173 S N 1.055 116.925 115.700 0.283 0.000 2.475 173 S HA 0.617 5.087 4.470 0.000 0.000 0.281 173 S C -0.849 173.943 174.600 0.320 0.000 1.198 173 S CA -0.087 58.190 58.200 0.128 0.000 1.063 173 S CB 0.062 63.310 63.200 0.080 0.000 0.972 173 S HN 0.744 nan 8.310 nan 0.000 0.486 174 Y N 0.416 120.777 120.300 0.102 0.000 2.677 174 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 174 Y C -1.423 174.454 175.900 -0.038 0.000 1.196 174 Y CA -1.426 56.754 58.100 0.134 0.000 1.059 174 Y CB 0.746 39.305 38.460 0.164 0.000 1.315 174 Y HN 0.523 nan 8.280 nan 0.000 0.455 175 I N 1.714 122.399 120.570 0.192 0.000 2.530 175 I HA 0.770 4.941 4.170 0.000 0.000 0.297 175 I C -0.897 175.299 176.117 0.133 0.000 1.011 175 I CA -0.248 61.049 61.300 -0.004 0.000 1.107 175 I CB 2.078 39.920 38.000 -0.262 0.000 1.285 175 I HN 0.983 nan 8.210 nan 0.000 0.436 176 T N 6.788 121.445 114.554 0.172 0.000 2.787 176 T HA 0.476 4.826 4.350 0.000 0.000 0.297 176 T C -1.473 173.408 174.700 0.302 0.000 1.221 176 T CA -0.752 61.505 62.100 0.261 0.000 1.006 176 T CB 1.625 70.592 68.868 0.165 0.000 1.328 176 T HN 0.660 nan 8.240 nan 0.000 0.509 177 M N 1.778 121.494 119.600 0.193 0.000 2.326 177 M HA 0.695 5.175 4.480 0.000 0.000 0.306 177 M C -0.477 175.693 176.300 -0.216 0.000 1.054 177 M CA -0.445 54.841 55.300 -0.023 0.000 0.922 177 M CB 1.460 33.935 32.600 -0.208 0.000 1.632 177 M HN 0.751 nan 8.290 nan 0.000 0.436 178 G N 2.950 111.636 108.800 -0.189 0.000 2.432 178 G HA2 0.670 4.630 3.960 0.000 0.000 0.331 178 G HA3 0.670 4.630 3.960 0.000 0.000 0.331 178 G C -2.059 172.722 174.900 -0.200 0.000 1.170 178 G CA -0.301 44.656 45.100 -0.238 0.000 0.943 178 G HN 0.638 nan 8.290 nan 0.000 0.483 179 Y N 0.189 120.490 120.300 0.002 0.000 2.446 179 Y HA 0.262 4.812 4.550 0.000 0.000 0.338 179 Y C 1.309 177.209 175.900 -0.000 0.000 1.055 179 Y CA -1.586 56.515 58.100 0.002 0.000 1.101 179 Y CB 1.914 40.368 38.460 -0.010 0.000 1.221 179 Y HN 0.620 nan 8.280 nan 0.000 0.460 180 D N 0.525 121.024 120.400 0.166 0.000 2.219 180 D HA -0.095 4.545 4.640 0.000 0.000 0.205 180 D C -0.320 176.025 176.300 0.074 0.000 0.970 180 D CA 1.025 55.078 54.000 0.087 0.000 0.851 180 D CB 0.224 41.055 40.800 0.052 0.000 0.943 180 D HN 0.658 nan 8.370 nan 0.000 0.488 181 K N -0.881 119.567 120.400 0.081 0.000 2.551 181 K HA 0.353 4.674 4.320 0.000 0.000 0.269 181 K C -0.638 175.970 176.600 0.012 0.000 0.949 181 K CA -0.866 55.445 56.287 0.040 0.000 0.849 181 K CB 0.960 33.460 32.500 0.001 0.000 1.411 181 K HN -0.138 nan 8.250 nan 0.000 0.432 182 N N 0.069 118.774 118.700 0.008 0.000 2.203 182 N HA 0.190 4.930 4.740 0.000 0.000 0.207 182 N C -0.785 174.673 175.510 -0.087 0.000 1.130 182 N CA -0.241 52.783 53.050 -0.043 0.000 0.861 182 N CB 1.036 39.561 38.487 0.062 0.000 1.005 182 N HN 0.656 nan 8.380 nan 0.000 0.507 183 A N -0.469 122.309 122.820 -0.070 0.000 2.486 183 A HA 0.913 5.234 4.320 0.000 0.000 0.300 183 A C -1.340 176.207 177.584 -0.062 0.000 1.048 183 A CA -0.298 51.700 52.037 -0.065 0.000 0.696 183 A CB 1.593 20.569 19.000 -0.039 0.000 1.278 183 A HN 0.542 nan 8.150 nan 0.000 0.405 184 A N 1.358 124.140 122.820 -0.063 0.000 2.594 184 A HA 0.670 4.990 4.320 0.000 0.000 0.296 184 A C -1.028 176.529 177.584 -0.045 0.000 1.056 184 A CA -0.631 51.375 52.037 -0.052 0.000 0.693 184 A CB 0.782 19.745 19.000 -0.063 0.000 1.278 184 A HN 0.686 nan 8.150 nan 0.000 0.408 185 E N 0.420 120.600 120.200 -0.034 0.000 2.371 185 E HA 0.341 4.691 4.350 0.000 0.000 0.257 185 E C 0.227 176.810 176.600 -0.027 0.000 1.134 185 E CA -0.470 55.913 56.400 -0.028 0.000 0.919 185 E CB 0.932 30.620 29.700 -0.021 0.000 1.025 185 E HN 0.464 nan 8.360 nan 0.000 0.438 186 V N 1.556 121.456 119.914 -0.023 0.000 2.644 186 V HA 0.130 4.250 4.120 0.000 0.000 0.305 186 V C 1.561 177.645 176.094 -0.017 0.000 1.053 186 V CA 2.017 64.306 62.300 -0.019 0.000 1.186 186 V CB 0.010 31.825 31.823 -0.014 0.000 0.895 186 V HN 1.001 nan 8.190 nan 0.000 0.490 187 G N 3.628 112.418 108.800 -0.017 0.000 2.284 187 G HA2 -0.193 3.767 3.960 0.000 0.000 0.230 187 G HA3 -0.193 3.767 3.960 0.000 0.000 0.230 187 G C 0.130 175.018 174.900 -0.021 0.000 1.021 187 G CA 0.151 45.241 45.100 -0.016 0.000 0.619 187 G HN 0.649 nan 8.290 nan 0.000 0.510 188 E N 0.121 120.306 120.200 -0.025 0.000 2.374 188 E HA 0.591 4.941 4.350 0.000 0.000 0.260 188 E C 0.006 176.585 176.600 -0.035 0.000 1.101 188 E CA -0.233 56.150 56.400 -0.028 0.000 0.907 188 E CB 1.174 30.856 29.700 -0.029 0.000 1.014 188 E HN 0.380 nan 8.360 nan 0.000 0.427 189 I N 2.461 123.009 120.570 -0.036 0.000 2.406 189 I HA 0.290 4.460 4.170 0.000 0.000 0.290 189 I C -0.384 175.711 176.117 -0.038 0.000 0.999 189 I CA -0.580 60.693 61.300 -0.045 0.000 1.124 189 I CB 1.219 39.186 38.000 -0.055 0.000 1.289 189 I HN 0.278 nan 8.210 nan 0.000 0.441 190 I N 6.317 126.868 120.570 -0.033 0.000 2.331 190 I HA 0.233 4.403 4.170 0.000 0.000 0.292 190 I C 0.230 176.362 176.117 0.025 0.000 0.998 190 I CA -0.480 60.807 61.300 -0.020 0.000 1.267 190 I CB 1.118 39.060 38.000 -0.096 0.000 1.386 190 I HN 0.477 nan 8.210 nan 0.000 0.476 191 K N 6.364 126.790 120.400 0.044 0.000 2.262 191 K HA 0.616 4.936 4.320 0.000 0.000 0.282 191 K C -0.740 175.944 176.600 0.140 0.000 1.066 191 K CA -0.431 55.882 56.287 0.044 0.000 0.901 191 K CB 0.953 33.468 32.500 0.024 0.000 1.089 191 K HN 0.726 nan 8.250 nan 0.000 0.476 192 A N 3.877 126.785 122.820 0.147 0.000 2.258 192 A HA 0.357 4.677 4.320 0.000 0.000 0.316 192 A C -0.700 176.932 177.584 0.080 0.000 1.279 192 A CA -0.563 51.608 52.037 0.222 0.000 0.876 192 A CB 1.001 20.241 19.000 0.399 0.000 1.170 192 A HN 0.684 nan 8.150 nan 0.000 0.520 193 T N 2.562 117.142 114.554 0.045 0.000 2.758 193 T HA 0.434 4.784 4.350 0.000 0.000 0.285 193 T C -0.073 174.633 174.700 0.009 0.000 0.981 193 T CA -0.269 61.841 62.100 0.017 0.000 0.965 193 T CB 1.067 69.941 68.868 0.010 0.000 0.927 193 T HN 0.390 nan 8.240 nan 0.000 0.448 194 V N 5.846 125.766 119.914 0.010 0.000 2.461 194 V HA 0.481 4.601 4.120 0.000 0.000 0.275 194 V C 0.289 176.350 176.094 -0.055 0.000 1.047 194 V CA -0.376 61.938 62.300 0.024 0.000 0.955 194 V CB 0.329 32.148 31.823 -0.006 0.000 0.988 194 V HN 0.870 nan 8.190 nan 0.000 0.471 195 K N 5.545 125.917 120.400 -0.047 0.000 2.536 195 K HA 0.816 5.136 4.320 0.000 0.000 0.269 195 K C -1.200 175.306 176.600 -0.157 0.000 0.965 195 K CA -0.950 55.274 56.287 -0.105 0.000 0.860 195 K CB 2.849 35.319 32.500 -0.050 0.000 1.423 195 K HN 0.575 nan 8.250 nan 0.000 0.438 196 I N -1.773 118.629 120.570 -0.280 0.000 3.002 196 I HA 0.619 4.789 4.170 0.000 0.000 0.310 196 I C -1.486 174.346 176.117 -0.475 0.000 1.087 196 I CA -0.943 60.106 61.300 -0.417 0.000 1.017 196 I CB 2.370 40.005 38.000 -0.608 0.000 1.226 196 I HN 0.720 nan 8.210 nan 0.000 0.443 197 N N 2.063 120.349 118.700 -0.689 0.000 2.371 197 N HA 0.345 5.085 4.740 0.000 0.000 0.291 197 N C -1.302 173.922 175.510 -0.477 0.000 1.053 197 N CA -0.627 52.026 53.050 -0.662 0.000 0.870 197 N CB 1.296 39.111 38.487 -1.120 0.000 1.503 197 N HN 0.696 nan 8.380 nan 0.000 0.485 198 K N 2.306 122.531 120.400 -0.292 0.000 3.148 198 K HA -0.144 4.176 4.320 0.000 0.000 0.267 198 K C -0.617 175.877 176.600 -0.177 0.000 0.996 198 K CA 0.522 56.697 56.287 -0.186 0.000 0.737 198 K CB -1.136 31.290 32.500 -0.123 0.000 1.308 198 K HN 0.491 nan 8.250 nan 0.000 0.470 199 I N 1.770 122.205 120.570 -0.225 0.000 2.301 199 I HA 0.031 4.202 4.170 0.000 0.000 0.292 199 I C 1.017 177.070 176.117 -0.107 0.000 1.046 199 I CA 0.094 61.282 61.300 -0.188 0.000 1.282 199 I CB 0.737 38.558 38.000 -0.299 0.000 1.409 199 I HN 0.016 nan 8.210 nan 0.000 0.484 200 T N 7.421 121.918 114.554 -0.095 0.000 2.829 200 T HA 0.015 4.366 4.350 0.000 0.000 0.293 200 T C 0.895 175.464 174.700 -0.220 0.000 0.970 200 T CA 0.095 62.115 62.100 -0.134 0.000 1.168 200 T CB -0.270 68.546 68.868 -0.086 0.000 0.911 200 T HN 0.532 nan 8.240 nan 0.000 0.535 201 N N 0.939 119.377 118.700 -0.436 0.000 2.725 201 N HA -0.185 4.556 4.740 0.000 0.000 0.249 201 N C -0.293 174.927 175.510 -0.484 0.000 1.103 201 N CA 0.347 52.837 53.050 -0.934 0.000 0.707 201 N CB -1.723 35.993 38.487 -1.286 0.000 1.043 201 N HN 0.703 nan 8.380 nan 0.000 0.553 202 F N 1.689 121.473 119.950 -0.278 0.000 2.608 202 F HA 0.097 4.624 4.527 0.000 0.000 0.380 202 F C 1.599 177.486 175.800 0.145 0.000 1.083 202 F CA 0.900 58.858 58.000 -0.069 0.000 1.266 202 F CB 0.615 39.570 39.000 -0.075 0.000 1.076 202 F HN 0.162 nan 8.300 nan 0.000 0.574 203 S N 2.999 118.355 115.700 -0.573 0.000 2.733 203 S HA 0.612 5.083 4.470 0.000 0.000 0.247 203 S C 0.239 174.428 174.600 -0.684 0.000 1.043 203 S CA 0.099 58.106 58.200 -0.322 0.000 1.066 203 S CB 0.018 63.308 63.200 0.150 0.000 1.045 203 S HN 1.290 nan 8.310 nan 0.000 0.586 204 G N 0.623 108.746 108.800 -1.128 0.000 2.355 204 G HA2 0.460 4.420 3.960 0.000 0.000 0.296 204 G HA3 0.460 4.420 3.960 0.000 0.000 0.296 204 G C -1.767 173.136 174.900 0.005 0.000 1.507 204 G CA -0.491 44.307 45.100 -0.503 0.000 0.823 204 G HN 0.759 nan 8.290 nan 0.000 0.569 205 Y N -1.337 119.058 120.300 0.159 0.000 2.581 205 Y HA 0.873 5.423 4.550 0.000 0.000 0.345 205 Y C -0.624 175.397 175.900 0.202 0.000 1.036 205 Y CA -1.362 56.873 58.100 0.226 0.000 1.042 205 Y CB 2.119 40.730 38.460 0.252 0.000 1.289 205 Y HN 0.701 nan 8.280 nan 0.000 0.471 206 Q N 2.816 122.811 119.800 0.324 0.000 2.304 206 Q HA 0.708 5.048 4.340 0.000 0.000 0.270 206 Q C -1.949 174.271 176.000 0.366 0.000 1.035 206 Q CA -1.086 54.895 55.803 0.296 0.000 0.781 206 Q CB 2.658 31.512 28.738 0.194 0.000 1.261 206 Q HN 0.980 nan 8.270 nan 0.000 0.444 207 V N 0.924 121.100 119.914 0.437 0.000 2.876 207 V HA 0.706 4.826 4.120 0.000 0.000 0.312 207 V C -1.314 174.988 176.094 0.345 0.000 1.085 207 V CA -0.940 61.578 62.300 0.364 0.000 0.945 207 V CB 2.010 34.076 31.823 0.405 0.000 1.017 207 V HN 0.853 nan 8.190 nan 0.000 0.428 208 N N 2.562 121.459 118.700 0.327 0.000 2.399 208 N HA 0.714 5.455 4.740 0.000 0.000 0.280 208 N C -1.290 174.393 175.510 0.288 0.000 1.008 208 N CA -0.481 52.734 53.050 0.275 0.000 0.894 208 N CB 1.429 40.038 38.487 0.203 0.000 1.273 208 N HN 0.868 nan 8.380 nan 0.000 0.486 209 I N 2.081 122.800 120.570 0.248 0.000 2.406 209 I HA 0.341 4.511 4.170 0.000 0.000 0.290 209 I C -0.408 175.834 176.117 0.207 0.000 0.999 209 I CA -0.962 60.449 61.300 0.184 0.000 1.124 209 I CB 1.798 39.904 38.000 0.177 0.000 1.289 209 I HN 0.347 nan 8.210 nan 0.000 0.441 210 K N 7.000 127.479 120.400 0.132 0.000 2.274 210 K HA 0.550 4.870 4.320 0.000 0.000 0.262 210 K C -1.469 175.193 176.600 0.103 0.000 0.961 210 K CA -0.409 55.930 56.287 0.087 0.000 0.833 210 K CB 0.892 33.406 32.500 0.023 0.000 1.102 210 K HN 0.467 nan 8.250 nan 0.000 0.436 211 Y N -0.473 119.799 120.300 -0.047 0.000 2.609 211 Y HA 0.526 5.077 4.550 0.000 0.000 0.342 211 Y C -0.819 175.042 175.900 -0.064 0.000 1.058 211 Y CA -1.450 56.577 58.100 -0.122 0.000 1.055 211 Y CB 1.225 39.559 38.460 -0.210 0.000 1.292 211 Y HN 0.439 nan 8.280 nan 0.000 0.476 212 D N 3.430 123.820 120.400 -0.016 0.000 2.365 212 D HA 0.245 4.886 4.640 0.000 0.000 0.237 212 D C -1.870 174.427 176.300 -0.006 0.000 1.190 212 D CA -2.706 51.255 54.000 -0.065 0.000 0.867 212 D CB 1.519 42.300 40.800 -0.031 0.000 1.050 212 D HN 0.437 nan 8.370 nan 0.000 0.491 213 P HA -0.052 nan 4.420 nan 0.000 0.241 213 P C 1.019 178.354 177.300 0.059 0.000 1.191 213 P CA 0.615 63.721 63.100 0.010 0.000 0.771 213 P CB 0.027 31.657 31.700 -0.116 0.000 0.929 214 T N -4.102 110.464 114.554 0.019 0.000 3.081 214 T HA 0.076 4.426 4.350 0.000 0.000 0.255 214 T C 1.545 176.259 174.700 0.024 0.000 1.113 214 T CA 0.441 62.553 62.100 0.020 0.000 1.082 214 T CB -0.687 68.182 68.868 0.001 0.000 0.939 214 T HN -0.102 nan 8.240 nan 0.000 0.506 215 V N 0.089 120.022 119.914 0.033 0.000 3.048 215 V HA 0.470 4.590 4.120 0.000 0.000 0.241 215 V C 0.639 176.751 176.094 0.030 0.000 1.129 215 V CA 0.230 62.540 62.300 0.016 0.000 1.128 215 V CB 0.127 31.945 31.823 -0.009 0.000 0.849 215 V HN 0.391 nan 8.190 nan 0.000 0.475 216 L N 0.617 121.895 121.223 0.092 0.000 2.381 216 L HA 0.585 4.925 4.340 0.000 0.000 0.268 216 L C -0.716 176.283 176.870 0.214 0.000 0.997 216 L CA -0.229 54.679 54.840 0.114 0.000 0.818 216 L CB 2.292 44.374 42.059 0.039 0.000 1.310 216 L HN 0.149 nan 8.230 nan 0.000 0.416 217 Q N 1.962 121.832 119.800 0.116 0.000 2.322 217 Q HA 0.639 4.979 4.340 0.000 0.000 0.265 217 Q C -0.791 175.128 176.000 -0.136 0.000 0.985 217 Q CA -0.731 55.113 55.803 0.070 0.000 0.849 217 Q CB 2.169 30.926 28.738 0.032 0.000 1.274 217 Q HN 0.765 nan 8.270 nan 0.000 0.449 218 A N 3.470 126.115 122.820 -0.291 0.000 2.451 218 A HA 0.477 4.798 4.320 0.000 0.000 0.266 218 A C -0.203 176.956 177.584 -0.708 0.000 1.119 218 A CA -0.130 51.440 52.037 -0.778 0.000 0.786 218 A CB -0.046 18.484 19.000 -0.783 0.000 1.061 218 A HN 0.659 nan 8.150 nan 0.000 0.503 219 V N 1.140 120.528 119.914 -0.878 0.000 3.159 219 V HA 0.550 4.670 4.120 0.000 0.000 0.308 219 V C -0.132 175.693 176.094 -0.447 0.000 1.190 219 V CA -1.373 60.637 62.300 -0.483 0.000 1.037 219 V CB 1.866 33.553 31.823 -0.226 0.000 1.060 219 V HN 0.831 nan 8.190 nan 0.000 0.437 220 N N 3.478 122.179 118.700 0.001 0.000 2.452 220 N HA 0.224 4.965 4.740 0.000 0.000 0.266 220 N C -1.463 174.021 175.510 -0.044 0.000 1.209 220 N CA -1.202 51.897 53.050 0.081 0.000 0.929 220 N CB 1.601 40.161 38.487 0.122 0.000 1.063 220 N HN 0.631 nan 8.380 nan 0.000 0.472 221 P HA -0.101 nan 4.420 nan 0.000 0.223 221 P C 0.861 178.139 177.300 -0.036 0.000 1.151 221 P CA 1.214 64.268 63.100 -0.077 0.000 0.787 221 P CB 0.530 32.189 31.700 -0.069 0.000 0.788 222 K N -0.053 120.339 120.400 -0.014 0.000 2.128 222 K HA -0.014 4.306 4.320 0.000 0.000 0.202 222 K C 1.999 178.597 176.600 -0.004 0.000 1.050 222 K CA 1.659 57.943 56.287 -0.006 0.000 0.966 222 K CB -0.063 32.440 32.500 0.004 0.000 0.759 222 K HN 0.118 nan 8.250 nan 0.000 0.454 223 T N -3.683 110.872 114.554 0.002 0.000 3.037 223 T HA 0.185 4.536 4.350 0.000 0.000 0.251 223 T C 1.333 176.032 174.700 -0.001 0.000 1.079 223 T CA 0.594 62.696 62.100 0.004 0.000 1.067 223 T CB 0.510 69.386 68.868 0.014 0.000 0.948 223 T HN 0.349 nan 8.240 nan 0.000 0.496 224 G N 1.062 109.855 108.800 -0.011 0.000 2.184 224 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 224 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 224 G C 0.114 175.009 174.900 -0.009 0.000 0.975 224 G CA 0.088 45.175 45.100 -0.023 0.000 0.642 224 G HN 0.731 nan 8.290 nan 0.000 0.536 225 V N 1.466 121.390 119.914 0.017 0.000 2.572 225 V HA 0.533 4.653 4.120 0.000 0.000 0.291 225 V C 1.243 177.379 176.094 0.070 0.000 1.039 225 V CA -0.035 62.289 62.300 0.040 0.000 1.055 225 V CB 1.019 32.871 31.823 0.048 0.000 0.969 225 V HN 1.117 nan 8.190 nan 0.000 0.482 226 A N 5.456 128.314 122.820 0.064 0.000 2.462 226 A HA 0.376 4.697 4.320 0.000 0.000 0.243 226 A C -0.319 177.389 177.584 0.207 0.000 1.076 226 A CA -0.156 51.932 52.037 0.084 0.000 0.773 226 A CB -0.164 18.875 19.000 0.065 0.000 1.010 226 A HN 0.629 nan 8.150 nan 0.000 0.493 227 Y N 1.363 121.646 120.300 -0.029 0.000 2.497 227 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 227 Y C 1.698 177.630 175.900 0.053 0.000 1.199 227 Y CA 0.260 58.359 58.100 -0.001 0.000 1.425 227 Y CB 0.469 38.894 38.460 -0.060 0.000 1.291 227 Y HN 0.854 nan 8.280 nan 0.000 0.562 228 T N -1.320 113.343 114.554 0.182 0.000 2.884 228 T HA 0.232 4.583 4.350 0.000 0.000 0.277 228 T C 0.931 175.762 174.700 0.219 0.000 0.976 228 T CA -0.888 61.303 62.100 0.150 0.000 0.956 228 T CB 0.745 69.660 68.868 0.077 0.000 1.113 228 T HN 0.450 nan 8.240 nan 0.000 0.554 229 N N 0.442 119.240 118.700 0.163 0.000 2.571 229 N HA 0.006 4.746 4.740 0.000 0.000 0.189 229 N C 1.256 176.753 175.510 -0.021 0.000 1.154 229 N CA 0.860 54.000 53.050 0.150 0.000 0.907 229 N CB -0.178 38.362 38.487 0.089 0.000 0.977 229 N HN 0.761 nan 8.380 nan 0.000 0.449 230 S N -2.418 113.272 115.700 -0.016 0.000 2.730 230 S HA 0.261 4.731 4.470 0.000 0.000 0.244 230 S C 0.417 174.964 174.600 -0.088 0.000 1.022 230 S CA -0.661 57.474 58.200 -0.109 0.000 1.014 230 S CB 0.332 63.491 63.200 -0.068 0.000 0.963 230 S HN -0.143 nan 8.310 nan 0.000 0.540 231 S N 2.430 118.113 115.700 -0.027 0.000 2.549 231 S HA 0.338 4.808 4.470 0.000 0.000 0.286 231 S C 0.201 174.694 174.600 -0.178 0.000 1.314 231 S CA -0.339 57.739 58.200 -0.203 0.000 1.062 231 S CB 0.212 63.062 63.200 -0.583 0.000 0.865 231 S HN 0.466 nan 8.310 nan 0.000 0.498 232 L N 5.188 126.292 121.223 -0.199 0.000 2.395 232 L HA 0.365 4.705 4.340 0.000 0.000 0.269 232 L C -1.623 175.146 176.870 -0.170 0.000 1.133 232 L CA -1.843 52.929 54.840 -0.114 0.000 0.812 232 L CB 0.097 42.118 42.059 -0.062 0.000 1.125 232 L HN 0.422 nan 8.230 nan 0.000 0.452 233 P HA 0.113 nan 4.420 nan 0.000 0.274 233 P C -0.576 176.766 177.300 0.071 0.000 1.256 233 P CA -0.450 62.701 63.100 0.085 0.000 0.795 233 P CB 0.458 32.259 31.700 0.167 0.000 1.038 234 T N 0.844 115.453 114.554 0.092 0.000 2.884 234 T HA 0.197 4.547 4.350 0.000 0.000 0.298 234 T C 0.585 175.325 174.700 0.067 0.000 0.998 234 T CA 0.070 62.208 62.100 0.064 0.000 1.124 234 T CB -0.005 68.896 68.868 0.054 0.000 0.931 234 T HN 0.266 nan 8.240 nan 0.000 0.531 235 S N 1.352 117.087 115.700 0.058 0.000 2.593 235 S HA 0.542 5.012 4.470 0.000 0.000 0.269 235 S C 0.963 175.595 174.600 0.053 0.000 1.334 235 S CA -0.657 57.583 58.200 0.066 0.000 1.015 235 S CB 0.904 64.138 63.200 0.055 0.000 0.912 235 S HN 0.882 nan 8.310 nan 0.000 0.541 236 G N 0.330 109.164 108.800 0.057 0.000 2.990 236 G HA2 0.373 4.334 3.960 0.000 0.000 0.208 236 G HA3 0.373 4.334 3.960 0.000 0.000 0.208 236 G C 0.157 175.082 174.900 0.042 0.000 1.334 236 G CA -0.491 44.632 45.100 0.038 0.000 1.024 236 G HN 0.673 nan 8.290 nan 0.000 0.574 237 E N -1.002 119.218 120.200 0.034 0.000 2.152 237 E HA 0.062 4.413 4.350 0.000 0.000 0.192 237 E C 0.675 177.314 176.600 0.066 0.000 0.983 237 E CA 0.388 56.813 56.400 0.041 0.000 0.818 237 E CB -0.022 29.695 29.700 0.027 0.000 0.758 237 E HN 0.159 nan 8.360 nan 0.000 0.467 238 L N 0.445 121.711 121.223 0.070 0.000 2.387 238 L HA 0.266 4.606 4.340 0.000 0.000 0.266 238 L C 0.596 177.515 176.870 0.082 0.000 1.059 238 L CA -0.585 54.321 54.840 0.110 0.000 0.801 238 L CB 0.854 42.989 42.059 0.127 0.000 1.223 238 L HN 0.160 nan 8.230 nan 0.000 0.456 239 L N 0.573 121.795 121.223 -0.002 0.000 4.040 239 L HA -0.188 4.152 4.340 0.000 0.000 0.410 239 L C 0.617 177.484 176.870 -0.006 0.000 1.187 239 L CA 0.102 54.740 54.840 -0.337 0.000 0.956 239 L CB -1.794 40.069 42.059 -0.327 0.000 2.022 239 L HN 0.644 nan 8.230 nan 0.000 0.897 240 V N -4.658 115.351 119.914 0.158 0.000 3.380 240 V HA 0.276 4.396 4.120 0.000 0.000 0.307 240 V C 1.214 177.381 176.094 0.122 0.000 1.434 240 V CA 0.496 62.875 62.300 0.131 0.000 1.075 240 V CB 1.220 33.088 31.823 0.075 0.000 0.954 240 V HN 0.350 nan 8.190 nan 0.000 0.444 241 S N 1.366 117.175 115.700 0.181 0.000 2.443 241 S HA 0.151 4.621 4.470 0.000 0.000 0.284 241 S C 1.148 175.644 174.600 -0.174 0.000 1.206 241 S CA 0.028 58.154 58.200 -0.124 0.000 1.074 241 S CB 0.425 63.327 63.200 -0.496 0.000 0.963 241 S HN 0.658 nan 8.310 nan 0.000 0.501 242 E N 3.312 123.416 120.200 -0.159 0.000 2.110 242 E HA -0.158 4.192 4.350 0.000 0.000 0.193 242 E C 0.867 177.356 176.600 -0.186 0.000 0.988 242 E CA 1.240 57.569 56.400 -0.119 0.000 0.804 242 E CB -0.040 29.607 29.700 -0.089 0.000 0.745 242 E HN 0.721 nan 8.360 nan 0.000 0.458 243 D N -0.016 120.182 120.400 -0.338 0.000 2.263 243 D HA -0.135 4.505 4.640 0.000 0.000 0.208 243 D C 1.011 177.186 176.300 -0.209 0.000 0.971 243 D CA 1.001 54.813 54.000 -0.312 0.000 0.867 243 D CB -0.021 40.522 40.800 -0.428 0.000 0.929 243 D HN 0.320 nan 8.370 nan 0.000 0.492 244 Y N -0.363 119.735 120.300 -0.336 0.000 2.458 244 Y HA 0.364 4.914 4.550 0.000 0.000 0.256 244 Y C 1.581 177.321 175.900 -0.265 0.000 1.159 244 Y CA -0.667 57.123 58.100 -0.516 0.000 1.261 244 Y CB -0.149 37.483 38.460 -1.381 0.000 1.119 244 Y HN -0.109 nan 8.280 nan 0.000 0.524 245 G N 2.084 110.888 108.800 0.006 0.000 2.353 245 G HA2 -0.217 3.743 3.960 0.000 0.000 0.294 245 G HA3 -0.217 3.743 3.960 0.000 0.000 0.294 245 G C -2.523 172.460 174.900 0.139 0.000 1.077 245 G CA -0.546 44.588 45.100 0.056 0.000 1.098 245 G HN 0.153 nan 8.290 nan 0.000 0.511 246 P HA 0.447 nan 4.420 nan 0.000 0.271 246 P C 0.268 177.589 177.300 0.035 0.000 1.216 246 P CA 0.087 63.279 63.100 0.153 0.000 0.771 246 P CB 1.248 33.031 31.700 0.138 0.000 0.864 247 I N 2.522 123.080 120.570 -0.020 0.000 2.569 247 I HA 0.459 4.629 4.170 0.000 0.000 0.296 247 I C -0.108 175.963 176.117 -0.077 0.000 1.028 247 I CA -1.114 60.160 61.300 -0.043 0.000 1.082 247 I CB 2.558 40.528 38.000 -0.051 0.000 1.264 247 I HN 0.097 nan 8.210 nan 0.000 0.429 248 V N 5.927 125.803 119.914 -0.062 0.000 2.789 248 V HA 0.588 4.708 4.120 0.000 0.000 0.311 248 V C -1.321 174.739 176.094 -0.056 0.000 1.073 248 V CA -0.078 62.180 62.300 -0.070 0.000 0.921 248 V CB 2.170 33.974 31.823 -0.031 0.000 1.009 248 V HN 0.891 nan 8.190 nan 0.000 0.426 249 Q N 3.075 122.840 119.800 -0.058 0.000 2.340 249 Q HA 0.694 5.035 4.340 0.000 0.000 0.276 249 Q C -0.952 175.024 176.000 -0.041 0.000 1.048 249 Q CA -0.417 55.353 55.803 -0.055 0.000 0.832 249 Q CB 2.364 31.064 28.738 -0.063 0.000 1.373 249 Q HN 1.041 nan 8.270 nan 0.000 0.409 250 G N 0.963 109.708 108.800 -0.092 0.000 2.530 250 G HA2 0.598 4.559 3.960 0.000 0.000 0.316 250 G HA3 0.598 4.559 3.960 0.000 0.000 0.316 250 G C -1.383 173.218 174.900 -0.498 0.000 1.298 250 G CA -0.331 44.641 45.100 -0.212 0.000 0.948 250 G HN 0.361 nan 8.290 nan 0.000 0.486 251 V N 4.679 124.257 119.914 -0.560 0.000 2.445 251 V HA 0.388 4.508 4.120 0.000 0.000 0.283 251 V C -0.849 175.070 176.094 -0.292 0.000 1.014 251 V CA -0.905 61.164 62.300 -0.384 0.000 0.852 251 V CB 0.730 32.474 31.823 -0.130 0.000 1.021 251 V HN 0.788 nan 8.190 nan 0.000 0.435 252 H N 2.801 121.920 119.070 0.081 0.000 2.737 252 H HA 0.628 5.185 4.556 0.000 0.000 0.358 252 H C -0.636 174.747 175.328 0.092 0.000 1.187 252 H CA -1.236 54.882 56.048 0.116 0.000 1.221 252 H CB 2.224 32.086 29.762 0.167 0.000 1.799 252 H HN 0.410 nan 8.280 nan 0.000 0.568 253 K N 2.142 122.680 120.400 0.230 0.000 2.624 253 K HA 0.215 4.535 4.320 0.000 0.000 0.200 253 K C 1.344 178.019 176.600 0.124 0.000 1.036 253 K CA -0.073 56.295 56.287 0.135 0.000 1.029 253 K CB 0.718 33.264 32.500 0.076 0.000 1.317 253 K HN 0.514 nan 8.250 nan 0.000 0.555 254 I N -1.430 119.240 120.570 0.167 0.000 2.493 254 I HA -0.223 3.947 4.170 0.000 0.000 0.254 254 I C 2.017 178.173 176.117 0.065 0.000 1.160 254 I CA 1.378 62.780 61.300 0.170 0.000 1.445 254 I CB -0.231 37.907 38.000 0.230 0.000 1.086 254 I HN 0.300 nan 8.210 nan 0.000 0.433 255 S N 1.145 116.873 115.700 0.047 0.000 2.419 255 S HA -0.155 4.315 4.470 0.000 0.000 0.233 255 S C 1.589 176.168 174.600 -0.036 0.000 1.016 255 S CA 1.295 59.502 58.200 0.012 0.000 0.974 255 S CB -0.547 62.666 63.200 0.021 0.000 0.786 255 S HN 0.716 nan 8.310 nan 0.000 0.492 256 E N 0.541 120.707 120.200 -0.056 0.000 2.481 256 E HA 0.314 4.664 4.350 0.000 0.000 0.198 256 E C 0.770 177.237 176.600 -0.222 0.000 1.027 256 E CA 0.034 56.376 56.400 -0.097 0.000 0.900 256 E CB 0.259 29.930 29.700 -0.049 0.000 0.993 256 E HN 0.642 nan 8.360 nan 0.000 0.482 257 G N 2.355 110.929 108.800 -0.376 0.000 2.314 257 G HA2 -0.275 3.685 3.960 0.000 0.000 0.292 257 G HA3 -0.275 3.685 3.960 0.000 0.000 0.292 257 G C -0.084 174.453 174.900 -0.605 0.000 1.059 257 G CA 0.220 44.682 45.100 -1.064 0.000 0.982 257 G HN 0.233 nan 8.290 nan 0.000 0.505 258 I N 0.060 120.563 120.570 -0.113 0.000 2.418 258 I HA 0.475 4.645 4.170 0.000 0.000 0.287 258 I C 0.378 176.665 176.117 0.283 0.000 1.008 258 I CA -0.910 60.455 61.300 0.109 0.000 1.104 258 I CB 1.610 39.660 38.000 0.083 0.000 1.264 258 I HN -0.026 nan 8.210 nan 0.000 0.438 259 L N 6.231 127.658 121.223 0.339 0.000 2.329 259 L HA 0.548 4.888 4.340 0.000 0.000 0.279 259 L C -0.275 176.839 176.870 0.406 0.000 1.014 259 L CA -0.554 54.491 54.840 0.342 0.000 0.814 259 L CB 1.660 43.810 42.059 0.153 0.000 1.257 259 L HN 0.583 nan 8.230 nan 0.000 0.424 260 N N 3.984 123.026 118.700 0.570 0.000 2.410 260 N HA 0.546 5.286 4.740 0.000 0.000 0.287 260 N C -1.740 173.980 175.510 0.350 0.000 1.044 260 N CA -0.355 52.908 53.050 0.356 0.000 0.881 260 N CB 1.894 40.513 38.487 0.221 0.000 1.405 260 N HN 0.510 nan 8.380 nan 0.000 0.490 261 L N 1.682 123.115 121.223 0.350 0.000 2.386 261 L HA 0.522 4.863 4.340 0.000 0.000 0.271 261 L C -0.413 176.617 176.870 0.266 0.000 0.993 261 L CA -0.563 54.490 54.840 0.354 0.000 0.819 261 L CB 2.109 44.452 42.059 0.474 0.000 1.294 261 L HN 0.390 nan 8.230 nan 0.000 0.414 262 S N 2.484 118.189 115.700 0.008 0.000 2.547 262 S HA 0.678 5.148 4.470 0.000 0.000 0.281 262 S C -1.034 173.279 174.600 -0.479 0.000 1.118 262 S CA -0.740 57.277 58.200 -0.304 0.000 0.947 262 S CB 2.522 65.649 63.200 -0.121 0.000 1.053 262 S HN 0.569 nan 8.310 nan 0.000 0.482 263 R N 1.462 121.435 120.500 -0.878 0.000 2.548 263 R HA 0.664 5.004 4.340 0.000 0.000 0.280 263 R C -1.670 174.367 176.300 -0.438 0.000 1.061 263 R CA -0.166 55.626 56.100 -0.513 0.000 0.915 263 R CB 1.483 31.584 30.300 -0.331 0.000 1.210 263 R HN 0.660 nan 8.270 nan 0.000 0.442 264 S N 2.140 117.664 115.700 -0.293 0.000 2.546 264 S HA 0.442 4.912 4.470 0.000 0.000 0.274 264 S C -1.580 172.913 174.600 -0.178 0.000 1.121 264 S CA -0.546 57.487 58.200 -0.278 0.000 0.887 264 S CB 0.860 63.907 63.200 -0.255 0.000 1.094 264 S HN 0.389 nan 8.310 nan 0.000 0.474 265 Y N 1.867 122.070 120.300 -0.162 0.000 2.397 265 Y HA 0.228 4.778 4.550 0.000 0.000 0.335 265 Y C 2.073 177.909 175.900 -0.106 0.000 1.213 265 Y CA -0.216 57.809 58.100 -0.125 0.000 1.391 265 Y CB 0.577 38.925 38.460 -0.186 0.000 1.293 265 Y HN 0.838 nan 8.280 nan 0.000 0.557 266 T N -2.280 112.337 114.554 0.105 0.000 2.978 266 T HA 0.329 4.679 4.350 0.000 0.000 0.248 266 T C 0.892 175.599 174.700 0.012 0.000 1.018 266 T CA 0.327 62.438 62.100 0.019 0.000 1.026 266 T CB -0.072 68.794 68.868 -0.004 0.000 1.032 266 T HN 0.533 nan 8.240 nan 0.000 0.485 267 A N 1.988 124.819 122.820 0.018 0.000 3.091 267 A HA 0.622 4.942 4.320 0.000 0.000 0.264 267 A C 1.395 178.967 177.584 -0.021 0.000 1.673 267 A CA -0.437 51.599 52.037 -0.001 0.000 1.362 267 A CB -1.074 17.936 19.000 0.016 0.000 1.137 267 A HN 0.538 nan 8.150 nan 0.000 0.617 268 L N -0.315 120.896 121.223 -0.020 0.000 2.141 268 L HA -0.144 4.196 4.340 0.000 0.000 0.209 268 L C 2.466 179.238 176.870 -0.163 0.000 1.094 268 L CA 1.562 56.384 54.840 -0.029 0.000 0.763 268 L CB -0.260 41.788 42.059 -0.018 0.000 0.908 268 L HN 0.799 nan 8.230 nan 0.000 0.437 269 E N 0.430 120.546 120.200 -0.140 0.000 2.077 269 E HA -0.185 4.165 4.350 0.000 0.000 0.193 269 E C 2.229 178.717 176.600 -0.187 0.000 0.989 269 E CA 1.357 57.649 56.400 -0.179 0.000 0.800 269 E CB 0.166 29.801 29.700 -0.109 0.000 0.746 269 E HN 0.241 nan 8.360 nan 0.000 0.452 270 V N 0.793 120.646 119.914 -0.102 0.000 2.343 270 V HA -0.248 3.873 4.120 0.000 0.000 0.247 270 V C 2.195 178.223 176.094 -0.110 0.000 1.051 270 V CA 1.894 64.172 62.300 -0.036 0.000 1.036 270 V CB -0.745 31.126 31.823 0.079 0.000 0.654 270 V HN 0.426 nan 8.190 nan 0.000 0.451 271 Y N 1.585 121.576 120.300 -0.514 0.000 2.163 271 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 271 Y C 2.690 178.190 175.900 -0.667 0.000 1.136 271 Y CA 1.508 59.043 58.100 -0.942 0.000 1.147 271 Y CB -0.547 37.399 38.460 -0.856 0.000 0.987 271 Y HN 0.142 nan 8.280 nan 0.000 0.509 272 R N -0.095 119.854 120.500 -0.917 0.000 2.105 272 R HA -0.161 4.179 4.340 0.000 0.000 0.239 272 R C 2.423 178.230 176.300 -0.821 0.000 1.135 272 R CA 1.231 56.395 56.100 -1.560 0.000 0.967 272 R CB -0.656 28.834 30.300 -1.351 0.000 0.861 272 R HN 0.399 nan 8.270 nan 0.000 0.442 273 A N 1.085 123.641 122.820 -0.440 0.000 2.019 273 A HA -0.166 4.154 4.320 0.000 0.000 0.219 273 A C 2.199 179.709 177.584 -0.124 0.000 1.164 273 A CA 1.712 53.616 52.037 -0.223 0.000 0.644 273 A CB -0.451 18.472 19.000 -0.129 0.000 0.805 273 A HN 0.444 nan 8.150 nan 0.000 0.449 274 S N -0.602 115.043 115.700 -0.090 0.000 2.423 274 S HA -0.130 4.341 4.470 0.000 0.000 0.231 274 S C 0.681 175.319 174.600 0.063 0.000 1.014 274 S CA 1.110 59.344 58.200 0.056 0.000 0.965 274 S CB -0.491 62.834 63.200 0.209 0.000 0.785 274 S HN 0.638 nan 8.310 nan 0.000 0.495 275 E N 0.013 120.226 120.200 0.022 0.000 2.586 275 E HA -0.158 4.192 4.350 0.000 0.000 0.259 275 E C -0.372 176.341 176.600 0.189 0.000 1.107 275 E CA 0.721 57.198 56.400 0.127 0.000 0.754 275 E CB -1.938 27.801 29.700 0.065 0.000 1.335 275 E HN 0.417 nan 8.360 nan 0.000 0.411 276 S N 0.581 116.425 115.700 0.239 0.000 2.293 276 S HA 0.283 4.754 4.470 0.000 0.000 0.154 276 S C -2.495 172.249 174.600 0.240 0.000 1.602 276 S CA -1.269 57.054 58.200 0.205 0.000 1.260 276 S CB 0.728 64.052 63.200 0.207 0.000 1.270 276 S HN 0.046 nan 8.310 nan 0.000 0.416 277 P HA 0.245 nan 4.420 nan 0.000 0.275 277 P C -0.805 176.576 177.300 0.134 0.000 1.228 277 P CA -0.218 62.826 63.100 -0.093 0.000 0.786 277 P CB 0.562 31.883 31.700 -0.632 0.000 0.927 278 E N 1.706 122.109 120.200 0.338 0.000 1.936 278 E HA 0.068 4.419 4.350 0.000 0.000 0.267 278 E C 0.385 177.102 176.600 0.195 0.000 1.076 278 E CA 0.006 56.581 56.400 0.291 0.000 0.870 278 E CB 0.271 30.214 29.700 0.405 0.000 1.093 278 E HN 0.468 nan 8.360 nan 0.000 0.411 279 E N 0.939 121.159 120.200 0.034 0.000 2.431 279 E HA 0.055 4.405 4.350 0.000 0.000 0.200 279 E C -0.097 176.393 176.600 -0.183 0.000 0.995 279 E CA 0.433 56.789 56.400 -0.074 0.000 0.915 279 E CB 0.901 30.545 29.700 -0.094 0.000 0.930 279 E HN 0.130 nan 8.360 nan 0.000 0.496 280 T N 0.573 115.043 114.554 -0.140 0.000 2.991 280 T HA 0.612 4.962 4.350 0.000 0.000 0.303 280 T C -0.356 174.269 174.700 -0.125 0.000 1.015 280 T CA -0.310 61.685 62.100 -0.174 0.000 1.007 280 T CB 1.892 70.680 68.868 -0.133 0.000 1.034 280 T HN 0.294 nan 8.240 nan 0.000 0.446 281 G N 1.655 110.362 108.800 -0.154 0.000 2.368 281 G HA2 0.396 4.356 3.960 0.000 0.000 0.302 281 G HA3 0.396 4.356 3.960 0.000 0.000 0.302 281 G C -0.501 174.333 174.900 -0.110 0.000 1.329 281 G CA -0.327 44.717 45.100 -0.093 0.000 0.935 281 G HN 0.927 nan 8.290 nan 0.000 0.590 282 T N -0.806 113.712 114.554 -0.060 0.000 2.910 282 T HA 0.629 4.979 4.350 0.000 0.000 0.293 282 T C 1.309 175.980 174.700 -0.049 0.000 1.015 282 T CA -0.288 61.778 62.100 -0.056 0.000 1.094 282 T CB 1.357 70.211 68.868 -0.022 0.000 0.968 282 T HN 0.617 nan 8.240 nan 0.000 0.521 283 L N 0.946 122.122 121.223 -0.079 0.000 2.547 283 L HA 0.568 4.909 4.340 0.000 0.000 0.218 283 L C 1.078 177.947 176.870 -0.002 0.000 1.048 283 L CA -0.041 54.764 54.840 -0.059 0.000 0.859 283 L CB -0.007 41.882 42.059 -0.284 0.000 1.128 283 L HN 0.933 nan 8.230 nan 0.000 0.483 284 A N -0.199 122.599 122.820 -0.037 0.000 2.594 284 A HA 0.649 4.969 4.320 0.000 0.000 0.296 284 A C -1.525 176.070 177.584 0.020 0.000 1.061 284 A CA -0.361 51.691 52.037 0.025 0.000 0.689 284 A CB 1.610 20.630 19.000 0.034 0.000 1.280 284 A HN -0.199 nan 8.150 nan 0.000 0.406 285 V N 1.729 121.667 119.914 0.041 0.000 2.588 285 V HA 0.736 4.857 4.120 0.000 0.000 0.304 285 V C -0.086 176.018 176.094 0.016 0.000 1.042 285 V CA -0.430 61.883 62.300 0.021 0.000 0.877 285 V CB 1.443 33.277 31.823 0.017 0.000 0.996 285 V HN 1.539 nan 8.190 nan 0.000 0.425 286 V N 1.448 121.322 119.914 -0.067 0.000 2.914 286 V HA 1.061 5.181 4.120 0.000 0.000 0.314 286 V C 0.170 176.004 176.094 -0.432 0.000 1.084 286 V CA -0.470 61.682 62.300 -0.247 0.000 0.963 286 V CB 1.915 33.514 31.823 -0.373 0.000 1.025 286 V HN 0.953 nan 8.190 nan 0.000 0.432 287 G N 1.584 110.000 108.800 -0.640 0.000 2.388 287 G HA2 0.709 4.669 3.960 0.000 0.000 0.330 287 G HA3 0.709 4.669 3.960 0.000 0.000 0.330 287 G C -1.567 172.809 174.900 -0.873 0.000 1.142 287 G CA -0.532 44.245 45.100 -0.540 0.000 0.908 287 G HN 0.587 nan 8.290 nan 0.000 0.473 288 F N 0.857 120.649 119.950 -0.265 0.000 2.445 288 F HA 0.413 4.940 4.527 0.000 0.000 0.348 288 F C 0.531 176.207 175.800 -0.206 0.000 1.125 288 F CA -0.866 56.960 58.000 -0.290 0.000 0.983 288 F CB 2.389 41.210 39.000 -0.298 0.000 1.198 288 F HN 0.274 nan 8.300 nan 0.000 0.436 289 K N 3.049 123.427 120.400 -0.037 0.000 2.234 289 K HA 0.500 4.820 4.320 0.000 0.000 0.282 289 K C -0.770 175.826 176.600 -0.007 0.000 1.039 289 K CA -0.433 55.834 56.287 -0.034 0.000 0.928 289 K CB 0.997 33.467 32.500 -0.049 0.000 1.039 289 K HN 0.461 nan 8.250 nan 0.000 0.470 290 V N 7.300 127.202 119.914 -0.020 0.000 2.439 290 V HA 0.009 4.129 4.120 0.000 0.000 0.271 290 V C 1.217 177.304 176.094 -0.011 0.000 1.040 290 V CA 0.080 62.366 62.300 -0.023 0.000 1.002 290 V CB 0.723 32.523 31.823 -0.039 0.000 1.000 290 V HN 0.836 nan 8.190 nan 0.000 0.477 291 L N 3.462 124.685 121.223 -0.001 0.000 2.253 291 L HA 0.221 4.562 4.340 0.000 0.000 0.205 291 L C 0.794 177.663 176.870 -0.003 0.000 1.078 291 L CA 0.752 55.594 54.840 0.004 0.000 0.805 291 L CB 0.034 42.105 42.059 0.020 0.000 0.963 291 L HN 0.618 nan 8.230 nan 0.000 0.459 292 Q N 0.134 119.928 119.800 -0.009 0.000 2.331 292 Q HA 0.259 4.599 4.340 0.000 0.000 0.272 292 Q C -0.908 175.077 176.000 -0.025 0.000 1.062 292 Q CA -0.476 55.319 55.803 -0.014 0.000 0.806 292 Q CB 2.900 31.631 28.738 -0.012 0.000 1.312 292 Q HN -0.071 nan 8.270 nan 0.000 0.431 293 K N 3.828 124.213 120.400 -0.025 0.000 2.150 293 K HA 0.158 4.478 4.320 0.000 0.000 0.261 293 K C -1.009 175.573 176.600 -0.031 0.000 1.127 293 K CA 0.099 56.367 56.287 -0.032 0.000 0.989 293 K CB 0.006 32.489 32.500 -0.028 0.000 1.475 293 K HN 0.537 nan 8.250 nan 0.000 0.391 294 K N 0.619 120.996 120.400 -0.037 0.000 2.556 294 K HA 0.464 4.785 4.320 0.000 0.000 0.274 294 K C -1.282 175.291 176.600 -0.044 0.000 0.966 294 K CA -1.098 55.169 56.287 -0.035 0.000 0.865 294 K CB 1.176 33.660 32.500 -0.027 0.000 1.444 294 K HN 0.171 nan 8.250 nan 0.000 0.433 295 A N 1.108 123.905 122.820 -0.039 0.000 2.524 295 A HA 0.367 4.688 4.320 0.000 0.000 0.250 295 A C -0.196 177.359 177.584 -0.049 0.000 1.078 295 A CA 0.643 52.653 52.037 -0.044 0.000 0.761 295 A CB 0.007 18.988 19.000 -0.032 0.000 1.012 295 A HN 0.661 nan 8.150 nan 0.000 0.500 296 T N 0.519 115.033 114.554 -0.065 0.000 2.853 296 T HA 0.705 5.055 4.350 0.000 0.000 0.311 296 T C -0.586 174.063 174.700 -0.085 0.000 1.307 296 T CA 0.190 62.246 62.100 -0.073 0.000 1.019 296 T CB 1.559 70.376 68.868 -0.086 0.000 1.264 296 T HN 1.494 nan 8.240 nan 0.000 0.497 297 T N -0.228 114.280 114.554 -0.076 0.000 2.903 297 T HA 0.783 5.133 4.350 0.000 0.000 0.299 297 T C -1.124 173.520 174.700 -0.095 0.000 1.093 297 T CA -0.637 61.425 62.100 -0.062 0.000 1.002 297 T CB 1.387 70.242 68.868 -0.021 0.000 1.127 297 T HN 0.464 nan 8.240 nan 0.000 0.488 298 V N 2.470 122.324 119.914 -0.099 0.000 2.581 298 V HA 0.838 4.958 4.120 0.000 0.000 0.303 298 V C -0.019 176.001 176.094 -0.123 0.000 1.041 298 V CA -0.639 61.564 62.300 -0.162 0.000 0.907 298 V CB 1.394 33.023 31.823 -0.324 0.000 0.994 298 V HN 1.141 nan 8.190 nan 0.000 0.442 299 V N 0.625 120.468 119.914 -0.119 0.000 3.087 299 V HA 0.655 4.775 4.120 0.000 0.000 0.306 299 V C -1.027 175.004 176.094 -0.104 0.000 1.187 299 V CA -1.011 61.224 62.300 -0.108 0.000 0.999 299 V CB 1.907 33.734 31.823 0.007 0.000 1.049 299 V HN 0.502 nan 8.190 nan 0.000 0.431 300 F N 1.965 121.951 119.950 0.060 0.000 2.504 300 F HA 0.639 5.167 4.527 0.000 0.000 0.369 300 F C 0.639 176.476 175.800 0.063 0.000 1.082 300 F CA 0.370 58.414 58.000 0.073 0.000 1.216 300 F CB 0.707 39.749 39.000 0.070 0.000 1.108 300 F HN 0.878 nan 8.300 nan 0.000 0.554 301 E N 2.637 122.981 120.200 0.241 0.000 2.290 301 E HA 0.205 4.555 4.350 0.000 0.000 0.274 301 E C -1.466 175.206 176.600 0.119 0.000 0.889 301 E CA -0.970 55.515 56.400 0.141 0.000 0.760 301 E CB 1.237 30.989 29.700 0.087 0.000 1.206 301 E HN 0.408 nan 8.360 nan 0.000 0.419 302 D N 1.758 122.208 120.400 0.083 0.000 2.506 302 D HA 0.042 4.682 4.640 0.000 0.000 0.234 302 D C -0.645 175.683 176.300 0.046 0.000 1.143 302 D CA 0.697 54.733 54.000 0.060 0.000 0.871 302 D CB 1.423 42.244 40.800 0.036 0.000 1.190 302 D HN 0.278 nan 8.370 nan 0.000 0.459 303 S N 0.781 116.512 115.700 0.050 0.000 2.526 303 S HA 0.158 4.628 4.470 0.000 0.000 0.293 303 S C 0.766 175.384 174.600 0.031 0.000 1.092 303 S CA -0.726 57.499 58.200 0.041 0.000 0.980 303 S CB 1.383 64.622 63.200 0.064 0.000 1.048 303 S HN 0.319 nan 8.310 nan 0.000 0.483 304 E N 1.410 121.621 120.200 0.019 0.000 2.333 304 E HA -0.120 4.230 4.350 0.000 0.000 0.198 304 E C 1.588 178.204 176.600 0.026 0.000 1.007 304 E CA 1.564 57.974 56.400 0.017 0.000 0.845 304 E CB -0.156 29.549 29.700 0.008 0.000 0.766 304 E HN 0.870 nan 8.360 nan 0.000 0.507 305 T N -1.770 112.805 114.554 0.035 0.000 3.085 305 T HA -0.011 4.339 4.350 0.000 0.000 0.263 305 T C 1.057 175.787 174.700 0.050 0.000 1.127 305 T CA 0.423 62.548 62.100 0.042 0.000 1.103 305 T CB 0.019 68.916 68.868 0.048 0.000 0.921 305 T HN -0.035 nan 8.240 nan 0.000 0.510 306 M N 1.873 121.503 119.600 0.051 0.000 2.488 306 M HA 0.315 4.795 4.480 0.000 0.000 0.204 306 M C -2.077 174.247 176.300 0.040 0.000 0.969 306 M CA -1.934 53.399 55.300 0.054 0.000 0.720 306 M CB 2.065 34.706 32.600 0.068 0.000 1.427 306 M HN -0.079 nan 8.290 nan 0.000 0.427 307 P HA -0.097 nan 4.420 nan 0.000 0.222 307 P C 0.333 177.644 177.300 0.018 0.000 1.147 307 P CA 1.352 64.466 63.100 0.023 0.000 0.790 307 P CB 0.154 31.867 31.700 0.022 0.000 0.780 308 N N -0.372 118.340 118.700 0.020 0.000 2.230 308 N HA 0.061 4.801 4.740 0.000 0.000 0.202 308 N C 1.075 176.583 175.510 -0.002 0.000 1.119 308 N CA 0.089 53.144 53.050 0.008 0.000 0.851 308 N CB 0.416 38.911 38.487 0.012 0.000 0.990 308 N HN 0.106 nan 8.380 nan 0.000 0.497 309 G N 0.877 109.684 108.800 0.011 0.000 2.491 309 G HA2 0.284 4.244 3.960 0.000 0.000 0.238 309 G HA3 0.284 4.244 3.960 0.000 0.000 0.238 309 G C -0.083 174.817 174.900 0.001 0.000 1.277 309 G CA -0.222 44.888 45.100 0.016 0.000 0.851 309 G HN 0.177 nan 8.290 nan 0.000 0.573 310 I N 1.689 122.256 120.570 -0.004 0.000 2.371 310 I HA 0.143 4.313 4.170 0.000 0.000 0.282 310 I C 0.534 176.636 176.117 -0.024 0.000 1.031 310 I CA -0.310 60.958 61.300 -0.054 0.000 1.180 310 I CB 0.939 38.843 38.000 -0.159 0.000 1.336 310 I HN 0.614 nan 8.210 nan 0.000 0.467 311 T N 4.526 119.080 114.554 0.002 0.000 3.720 311 T HA -0.213 4.137 4.350 0.000 0.000 0.381 311 T C 1.136 175.893 174.700 0.094 0.000 0.763 311 T CA 0.950 63.079 62.100 0.049 0.000 1.957 311 T CB -1.210 67.685 68.868 0.044 0.000 1.767 311 T HN 1.228 nan 8.240 nan 0.000 0.743 312 G N 0.077 108.934 108.800 0.094 0.000 2.153 312 G HA2 -0.168 3.793 3.960 0.000 0.000 0.252 312 G HA3 -0.168 3.793 3.960 0.000 0.000 0.252 312 G C 0.208 175.185 174.900 0.129 0.000 0.994 312 G CA 0.621 45.806 45.100 0.142 0.000 0.698 312 G HN 1.927 nan 8.290 nan 0.000 0.521 313 T N -2.464 112.126 114.554 0.059 0.000 2.886 313 T HA 0.715 5.065 4.350 0.000 0.000 0.292 313 T C -0.598 174.138 174.700 0.060 0.000 1.012 313 T CA 0.106 62.227 62.100 0.034 0.000 0.982 313 T CB 2.773 71.598 68.868 -0.071 0.000 1.018 313 T HN 0.431 nan 8.240 nan 0.000 0.451 314 T N 4.013 118.584 114.554 0.027 0.000 2.881 314 T HA 0.563 4.914 4.350 0.000 0.000 0.291 314 T C -0.647 173.946 174.700 -0.177 0.000 0.990 314 T CA -0.648 61.385 62.100 -0.112 0.000 0.976 314 T CB 0.650 69.402 68.868 -0.194 0.000 0.970 314 T HN 0.611 nan 8.240 nan 0.000 0.438 315 L N 3.657 124.730 121.223 -0.250 0.000 2.341 315 L HA 0.677 5.017 4.340 0.000 0.000 0.278 315 L C -0.935 175.748 176.870 -0.311 0.000 1.005 315 L CA -0.937 53.806 54.840 -0.160 0.000 0.818 315 L CB 1.284 43.212 42.059 -0.219 0.000 1.259 315 L HN 0.517 nan 8.230 nan 0.000 0.418 316 F N 1.193 121.143 119.950 -0.000 0.000 2.470 316 F HA 0.419 4.946 4.527 0.000 0.000 0.329 316 F C 0.486 176.243 175.800 -0.070 0.000 1.072 316 F CA -0.700 57.279 58.000 -0.035 0.000 0.989 316 F CB 1.476 40.434 39.000 -0.071 0.000 1.193 316 F HN 0.546 nan 8.300 nan 0.000 0.481 317 N N 0.063 118.883 118.700 0.199 0.000 2.530 317 N HA 0.168 4.908 4.740 0.000 0.000 0.283 317 N C -0.056 175.543 175.510 0.149 0.000 1.238 317 N CA -0.920 52.181 53.050 0.085 0.000 0.971 317 N CB 0.250 38.780 38.487 0.071 0.000 1.195 317 N HN 0.684 nan 8.380 nan 0.000 0.583 318 W N -1.233 119.954 121.300 -0.188 0.000 3.204 318 W HA 0.263 4.923 4.660 0.000 0.000 0.249 318 W C -0.351 175.908 176.519 -0.434 0.000 1.322 318 W CA -0.572 56.594 57.345 -0.298 0.000 1.593 318 W CB -1.724 27.435 29.460 -0.502 0.000 1.122 318 W HN 0.494 nan 8.180 nan 0.000 0.710 319 Y N 0.965 121.472 120.300 0.346 0.000 2.482 319 Y HA 0.381 4.931 4.550 0.000 0.000 0.270 319 Y C 2.255 178.220 175.900 0.108 0.000 1.152 319 Y CA 0.046 58.242 58.100 0.160 0.000 1.292 319 Y CB -0.321 38.231 38.460 0.153 0.000 1.070 319 Y HN 0.151 nan 8.280 nan 0.000 0.528 320 G N 0.447 109.375 108.800 0.214 0.000 2.132 320 G HA2 -0.269 3.692 3.960 0.000 0.000 0.228 320 G HA3 -0.269 3.692 3.960 0.000 0.000 0.228 320 G C -0.420 174.625 174.900 0.242 0.000 1.000 320 G CA -0.243 44.936 45.100 0.132 0.000 0.693 320 G HN 0.270 nan 8.290 nan 0.000 0.515 321 N N 0.365 119.254 118.700 0.315 0.000 2.456 321 N HA 0.488 5.228 4.740 0.000 0.000 0.288 321 N C 0.497 176.198 175.510 0.318 0.000 1.059 321 N CA -0.485 52.737 53.050 0.286 0.000 0.946 321 N CB 0.781 39.404 38.487 0.226 0.000 1.150 321 N HN 0.332 nan 8.380 nan 0.000 0.479 322 R N 1.250 121.881 120.500 0.219 0.000 2.442 322 R HA 0.244 4.584 4.340 0.000 0.000 0.291 322 R C 0.069 176.377 176.300 0.014 0.000 1.069 322 R CA -0.093 55.992 56.100 -0.025 0.000 1.022 322 R CB 0.486 30.747 30.300 -0.063 0.000 0.976 322 R HN 0.497 nan 8.270 nan 0.000 0.443 323 I N 4.034 124.598 120.570 -0.010 0.000 2.308 323 I HA -0.014 4.156 4.170 0.000 0.000 0.293 323 I C 1.149 177.330 176.117 0.106 0.000 1.078 323 I CA 0.324 61.668 61.300 0.073 0.000 1.292 323 I CB 0.950 39.002 38.000 0.087 0.000 1.423 323 I HN 0.541 nan 8.210 nan 0.000 0.493 324 Q N 4.148 123.973 119.800 0.042 0.000 2.356 324 Q HA 0.122 4.463 4.340 0.000 0.000 0.205 324 Q C 0.178 176.129 176.000 -0.081 0.000 0.901 324 Q CA -0.005 55.789 55.803 -0.014 0.000 0.938 324 Q CB 0.530 29.258 28.738 -0.018 0.000 1.081 324 Q HN 0.837 nan 8.270 nan 0.000 0.517 325 S N -3.067 112.588 115.700 -0.075 0.000 2.636 325 S HA 0.585 5.055 4.470 0.000 0.000 0.266 325 S C 0.362 174.886 174.600 -0.127 0.000 1.147 325 S CA -0.251 57.849 58.200 -0.167 0.000 0.815 325 S CB 1.170 64.296 63.200 -0.124 0.000 1.119 325 S HN 0.306 nan 8.310 nan 0.000 0.470 326 G N -0.178 108.487 108.800 -0.225 0.000 2.176 326 G HA2 -0.140 3.820 3.960 0.000 0.000 0.253 326 G HA3 -0.140 3.820 3.960 0.000 0.000 0.253 326 G C -0.278 174.528 174.900 -0.156 0.000 0.979 326 G CA 0.775 45.775 45.100 -0.167 0.000 0.641 326 G HN 2.073 nan 8.290 nan 0.000 0.530 327 Y N -1.123 118.977 120.300 -0.333 0.000 2.536 327 Y HA 0.824 5.374 4.550 0.000 0.000 0.347 327 Y C -0.513 175.116 175.900 -0.452 0.000 1.000 327 Y CA -2.952 54.967 58.100 -0.301 0.000 1.051 327 Y CB 0.984 39.362 38.460 -0.137 0.000 1.259 327 Y HN -0.013 nan 8.280 nan 0.000 0.468 328 F N 1.457 121.498 119.950 0.152 0.000 2.425 328 F HA 0.603 5.131 4.527 0.000 0.000 0.331 328 F C -0.347 175.533 175.800 0.132 0.000 1.085 328 F CA -1.183 56.847 58.000 0.049 0.000 1.028 328 F CB 1.799 40.827 39.000 0.046 0.000 1.177 328 F HN 0.310 nan 8.300 nan 0.000 0.487 329 V N 4.963 124.988 119.914 0.186 0.000 2.350 329 V HA 0.297 4.417 4.120 0.000 0.000 0.276 329 V C -0.145 176.025 176.094 0.126 0.000 1.028 329 V CA -0.548 61.819 62.300 0.112 0.000 0.860 329 V CB 0.973 32.806 31.823 0.016 0.000 0.990 329 V HN 0.401 nan 8.190 nan 0.000 0.453 330 I N 5.144 125.787 120.570 0.123 0.000 2.330 330 I HA 0.339 4.509 4.170 0.000 0.000 0.286 330 I C 0.359 176.560 176.117 0.140 0.000 1.025 330 I CA -0.617 60.717 61.300 0.057 0.000 1.197 330 I CB 1.249 39.195 38.000 -0.091 0.000 1.358 330 I HN 0.579 nan 8.210 nan 0.000 0.467 331 Q N 7.818 127.689 119.800 0.119 0.000 2.392 331 Q HA 0.156 4.496 4.340 0.000 0.000 0.262 331 Q C -1.245 174.742 176.000 -0.020 0.000 1.003 331 Q CA -1.129 54.736 55.803 0.103 0.000 0.888 331 Q CB 0.725 29.505 28.738 0.069 0.000 1.260 331 Q HN 0.406 nan 8.270 nan 0.000 0.435 332 P HA -0.026 nan 4.420 nan 0.000 0.225 332 P C 0.404 177.622 177.300 -0.137 0.000 1.156 332 P CA 1.216 64.151 63.100 -0.275 0.000 0.787 332 P CB 0.423 31.762 31.700 -0.602 0.000 0.802 333 G N 0.398 109.187 108.800 -0.018 0.000 2.698 333 G HA2 -0.206 3.754 3.960 0.000 0.000 0.225 333 G HA3 -0.206 3.754 3.960 0.000 0.000 0.225 333 G C -1.005 173.976 174.900 0.135 0.000 1.345 333 G CA -0.472 44.654 45.100 0.044 0.000 0.871 333 G HN 0.424 nan 8.290 nan 0.000 0.540 334 E N -0.942 119.308 120.200 0.085 0.000 2.301 334 E HA 0.566 4.916 4.350 0.000 0.000 0.275 334 E C 0.225 176.831 176.600 0.010 0.000 1.030 334 E CA -0.677 55.745 56.400 0.037 0.000 0.852 334 E CB 0.591 30.293 29.700 0.004 0.000 1.060 334 E HN 0.459 nan 8.360 nan 0.000 0.401 335 I N 3.897 124.410 120.570 -0.095 0.000 2.392 335 I HA 0.142 4.312 4.170 0.000 0.000 0.295 335 I C -0.105 175.941 176.117 -0.118 0.000 0.985 335 I CA -0.595 60.591 61.300 -0.191 0.000 1.221 335 I CB 1.176 38.968 38.000 -0.346 0.000 1.366 335 I HN 0.662 nan 8.210 nan 0.000 0.467 336 N N 2.890 121.531 118.700 -0.098 0.000 2.738 336 N HA -0.154 4.586 4.740 0.000 0.000 0.249 336 N C -0.333 175.148 175.510 -0.047 0.000 1.047 336 N CA 0.466 53.476 53.050 -0.067 0.000 0.707 336 N CB -0.913 37.532 38.487 -0.070 0.000 0.937 336 N HN 0.549 nan 8.380 nan 0.000 0.545 337 S N -0.082 115.595 115.700 -0.037 0.000 2.563 337 S HA 0.365 4.835 4.470 0.000 0.000 0.284 337 S C 1.078 175.665 174.600 -0.022 0.000 1.331 337 S CA 0.059 58.244 58.200 -0.025 0.000 1.047 337 S CB 1.076 64.267 63.200 -0.016 0.000 0.859 337 S HN 0.515 nan 8.310 nan 0.000 0.514 338 A N 2.990 125.799 122.820 -0.018 0.000 2.287 338 A HA 0.565 4.885 4.320 0.000 0.000 0.273 338 A C -1.126 176.451 177.584 -0.012 0.000 1.091 338 A CA -1.177 50.851 52.037 -0.015 0.000 0.817 338 A CB -0.363 18.628 19.000 -0.014 0.000 1.069 338 A HN 0.692 nan 8.150 nan 0.000 0.492 339 P HA 0.213 nan 4.420 nan 0.000 0.255 339 P C 0.416 177.712 177.300 -0.006 0.000 1.248 339 P CA -0.082 63.013 63.100 -0.008 0.000 0.807 339 P CB -0.143 31.553 31.700 -0.007 0.000 1.150 340 I N 0.000 120.566 120.570 -0.007 0.000 2.984 340 I HA 0.000 4.170 4.170 0.000 0.000 0.288 340 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 340 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494