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 3hw1_1_C DATA FIRST_RESID -4 DATA SEQUENCE TGSFVEMVDN LRGKSGQGYY VEMTVGSPPQ TLNILVDTGS SNFAVGAAPH DATA SEQUENCE PFLHRYYQRQ LSSTYRDLRK GVYVPYTQGK WEGELGTDLV SIPHGPNVTV DATA SEQUENCE RANIAAITES DKFFINGSNW EGILGLAYAE IARPDDSLEP FFDSLVKQTH DATA SEQUENCE VPNLFSLQLc GAXXXXXXXX XXASVGGSMI IGGIDHSLYT GSLWYTPIRR DATA SEQUENCE EWYYEVIIVR VEINGQDLKM DcKEYNYDKS IVDSGTTNLR LPKKVFEAAV DATA SEQUENCE KSIKAASSTE KFPDGFWLGE QLVcWQAGTT PWNIFPVISL YLMGEVTNQS DATA SEQUENCE FRITILPQQY LRPVEXXXXX QDDcYKFAIS QSSTGTVMGA VIMEGFYVVF DATA SEQUENCE DRARKRIGFA VSAcHVHDEF RTAAVEGPFV TLDMEDcGYN 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 0.000 174.806 174.700 0.176 0.000 1.109 -4 T CA 0.000 62.230 62.100 0.218 0.000 1.349 -4 T CB 0.000 68.900 68.868 0.053 0.000 0.612 -3 G N 1.313 110.270 108.800 0.261 0.000 2.452 -3 G HA2 0.544 4.503 3.960 -0.001 0.000 0.224 -3 G HA3 0.544 4.503 3.960 -0.001 0.000 0.224 -3 G C -1.473 173.487 174.900 0.100 0.000 1.208 -3 G CA -0.240 44.905 45.100 0.075 0.000 0.946 -3 G HN 0.810 nan 8.290 nan 0.000 0.481 -2 S N -0.555 115.071 115.700 -0.123 0.000 2.480 -2 S HA 0.687 5.157 4.470 -0.001 0.000 0.286 -2 S C -1.067 173.334 174.600 -0.332 0.000 1.180 -2 S CA -0.493 57.659 58.200 -0.079 0.000 1.075 -2 S CB 0.227 63.386 63.200 -0.069 0.000 0.996 -2 S HN 0.428 nan 8.310 nan 0.000 0.487 -1 F N 5.067 125.057 119.950 0.068 0.000 2.664 -1 F HA 0.208 4.735 4.527 -0.001 0.000 0.322 -1 F C 1.463 177.300 175.800 0.061 0.000 1.324 -1 F CA -0.691 57.353 58.000 0.073 0.000 1.154 -1 F CB 0.097 39.158 39.000 0.102 0.000 1.236 -1 F HN 0.519 nan 8.300 nan 0.000 0.532 0 V N -1.996 117.979 119.914 0.100 0.000 2.363 0 V HA -0.290 3.830 4.120 -0.001 0.000 0.254 0 V C 1.909 178.065 176.094 0.103 0.000 1.074 0 V CA 1.945 64.293 62.300 0.079 0.000 1.069 0 V CB -0.350 31.494 31.823 0.035 0.000 0.659 0 V HN 0.366 nan 8.190 nan 0.000 0.455 1 E N -0.030 120.245 120.200 0.125 0.000 2.347 1 E HA 0.015 4.364 4.350 -0.001 0.000 0.196 1 E C 2.034 178.739 176.600 0.176 0.000 1.008 1 E CA 1.240 57.726 56.400 0.143 0.000 0.852 1 E CB -0.215 29.561 29.700 0.127 0.000 0.783 1 E HN 0.683 nan 8.360 nan 0.000 0.505 2 M N 0.199 119.906 119.600 0.178 0.000 2.514 2 M HA 0.068 4.548 4.480 -0.001 0.000 0.258 2 M C 0.663 177.031 176.300 0.113 0.000 1.159 2 M CA 0.055 55.453 55.300 0.163 0.000 1.116 2 M CB 0.584 33.295 32.600 0.184 0.000 1.333 2 M HN -0.232 nan 8.290 nan 0.000 0.487 3 V N 2.420 122.397 119.914 0.105 0.000 2.928 3 V HA -0.145 3.975 4.120 -0.001 0.000 0.307 3 V C 0.625 176.726 176.094 0.012 0.000 1.105 3 V CA 0.623 62.957 62.300 0.056 0.000 1.223 3 V CB -0.040 31.811 31.823 0.047 0.000 0.930 3 V HN 0.552 nan 8.190 nan 0.000 0.499 4 D N 2.664 123.058 120.400 -0.009 0.000 2.701 4 D HA -0.194 4.445 4.640 -0.001 0.000 0.235 4 D C 0.970 177.227 176.300 -0.070 0.000 1.155 4 D CA 1.131 55.108 54.000 -0.039 0.000 0.649 4 D CB -0.637 40.136 40.800 -0.045 0.000 1.050 4 D HN 0.913 nan 8.370 nan 0.000 0.425 5 N N -0.296 118.377 118.700 -0.044 0.000 2.336 5 N HA 0.017 4.757 4.740 -0.001 0.000 0.189 5 N C 0.322 175.800 175.510 -0.054 0.000 1.113 5 N CA 0.065 53.084 53.050 -0.052 0.000 0.858 5 N CB 0.043 38.558 38.487 0.047 0.000 0.970 5 N HN 0.373 nan 8.380 nan 0.000 0.471 6 L N 0.205 121.386 121.223 -0.069 0.000 2.330 6 L HA 0.587 4.927 4.340 -0.001 0.000 0.271 6 L C 0.388 177.163 176.870 -0.159 0.000 1.013 6 L CA -0.902 53.874 54.840 -0.106 0.000 0.816 6 L CB 1.610 43.637 42.059 -0.054 0.000 1.287 6 L HN -0.075 nan 8.230 nan 0.000 0.435 7 R N 0.701 120.968 120.500 -0.388 0.000 2.831 7 R HA 0.869 5.208 4.340 -0.001 0.000 0.266 7 R C -0.816 175.088 176.300 -0.661 0.000 1.051 7 R CA -0.952 54.877 56.100 -0.453 0.000 0.943 7 R CB 2.238 32.268 30.300 -0.450 0.000 1.228 7 R HN 0.829 nan 8.270 nan 0.000 0.467 8 G N 0.583 109.208 108.800 -0.291 0.000 2.355 8 G HA2 0.193 4.153 3.960 -0.001 0.000 0.296 8 G HA3 0.193 4.153 3.960 -0.001 0.000 0.296 8 G C -1.668 173.229 174.900 -0.004 0.000 1.507 8 G CA -0.822 44.249 45.100 -0.047 0.000 0.823 8 G HN 0.154 nan 8.290 nan 0.000 0.569 9 K N 0.651 121.086 120.400 0.058 0.000 2.143 9 K HA 0.524 4.844 4.320 -0.001 0.000 0.272 9 K C 0.525 177.079 176.600 -0.077 0.000 1.001 9 K CA -0.509 55.776 56.287 -0.004 0.000 0.915 9 K CB 1.816 34.326 32.500 0.017 0.000 1.047 9 K HN 0.509 nan 8.250 nan 0.000 0.458 10 S N 0.662 116.317 115.700 -0.075 0.000 2.575 10 S HA 0.109 4.578 4.470 -0.001 0.000 0.295 10 S C 1.245 175.810 174.600 -0.058 0.000 1.267 10 S CA 1.408 59.560 58.200 -0.079 0.000 1.074 10 S CB -0.456 62.722 63.200 -0.036 0.000 0.829 10 S HN 0.837 nan 8.310 nan 0.000 0.497 11 G N 4.045 112.807 108.800 -0.064 0.000 2.184 11 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 11 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 11 G C 0.377 175.269 174.900 -0.013 0.000 0.975 11 G CA 0.762 45.845 45.100 -0.028 0.000 0.642 11 G HN 0.747 nan 8.290 nan 0.000 0.536 12 Q N -0.389 119.404 119.800 -0.012 0.000 2.139 12 Q HA 0.484 4.824 4.340 -0.001 0.000 0.219 12 Q C 0.872 176.990 176.000 0.196 0.000 0.805 12 Q CA 0.231 56.079 55.803 0.075 0.000 1.024 12 Q CB 1.432 30.200 28.738 0.050 0.000 1.163 12 Q HN 1.645 nan 8.270 nan 0.000 0.485 13 G N 0.641 109.457 108.800 0.027 0.000 2.650 13 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.686 13 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.686 13 G C -1.405 173.420 174.900 -0.123 0.000 1.205 13 G CA -1.042 44.050 45.100 -0.015 0.000 0.781 13 G HN 0.144 nan 8.290 nan 0.000 0.648 14 Y N 0.555 120.843 120.300 -0.019 0.000 2.330 14 Y HA 0.641 5.191 4.550 -0.001 0.000 0.336 14 Y C 0.733 176.587 175.900 -0.075 0.000 1.036 14 Y CA -0.232 57.830 58.100 -0.063 0.000 1.125 14 Y CB 1.570 39.980 38.460 -0.084 0.000 1.194 14 Y HN 0.784 nan 8.280 nan 0.000 0.469 15 Y N 0.774 121.118 120.300 0.073 0.000 2.562 15 Y HA 0.835 5.384 4.550 -0.001 0.000 0.343 15 Y C -1.565 174.360 175.900 0.043 0.000 1.025 15 Y CA -1.728 56.373 58.100 0.003 0.000 1.082 15 Y CB 0.903 39.401 38.460 0.063 0.000 1.264 15 Y HN 0.407 nan 8.280 nan 0.000 0.478 16 V N 1.671 121.695 119.914 0.183 0.000 2.960 16 V HA 0.415 4.535 4.120 -0.001 0.000 0.315 16 V C -0.875 175.348 176.094 0.215 0.000 1.087 16 V CA -0.942 61.432 62.300 0.123 0.000 0.982 16 V CB 1.863 33.699 31.823 0.023 0.000 1.039 16 V HN 0.984 nan 8.190 nan 0.000 0.437 17 E N 4.842 125.159 120.200 0.196 0.000 2.229 17 E HA 0.516 4.866 4.350 -0.001 0.000 0.283 17 E C -0.941 175.721 176.600 0.103 0.000 1.030 17 E CA -0.372 56.137 56.400 0.182 0.000 0.836 17 E CB 0.966 30.797 29.700 0.218 0.000 1.068 17 E HN 0.665 nan 8.360 nan 0.000 0.401 18 M N 2.428 122.071 119.600 0.072 0.000 2.644 18 M HA 0.337 4.817 4.480 -0.001 0.000 0.304 18 M C -0.730 175.592 176.300 0.037 0.000 1.215 18 M CA -1.033 54.283 55.300 0.026 0.000 0.871 18 M CB 2.435 35.029 32.600 -0.010 0.000 1.740 18 M HN 0.490 nan 8.290 nan 0.000 0.464 19 T N -0.199 114.370 114.554 0.024 0.000 2.792 19 T HA 0.696 5.045 4.350 -0.001 0.000 0.280 19 T C -0.579 174.137 174.700 0.027 0.000 0.990 19 T CA -0.844 61.271 62.100 0.025 0.000 0.960 19 T CB 1.434 70.314 68.868 0.021 0.000 0.939 19 T HN 0.659 nan 8.240 nan 0.000 0.439 20 V N 0.549 120.465 119.914 0.003 0.000 2.680 20 V HA 0.986 5.105 4.120 -0.001 0.000 0.309 20 V C 0.200 176.311 176.094 0.027 0.000 1.052 20 V CA 0.545 62.832 62.300 -0.022 0.000 0.908 20 V CB 0.770 32.487 31.823 -0.177 0.000 1.001 20 V HN 1.952 nan 8.190 nan 0.000 0.431 21 G N 3.579 112.436 108.800 0.095 0.000 2.662 21 G HA2 0.122 4.082 3.960 -0.001 0.000 0.686 21 G HA3 0.122 4.082 3.960 -0.001 0.000 0.686 21 G C -0.523 174.450 174.900 0.120 0.000 1.271 21 G CA -0.317 44.888 45.100 0.175 0.000 0.816 21 G HN 1.671 nan 8.290 nan 0.000 0.608 22 S N 2.892 118.666 115.700 0.123 0.000 2.552 22 S HA 0.736 5.206 4.470 -0.001 0.000 0.314 22 S C -2.072 172.572 174.600 0.074 0.000 1.099 22 S CA -0.821 57.429 58.200 0.084 0.000 1.070 22 S CB 2.484 65.730 63.200 0.076 0.000 0.998 22 S HN 0.761 nan 8.310 nan 0.000 0.474 23 P HA 0.211 nan 4.420 nan 0.000 0.271 23 P C -2.806 174.526 177.300 0.053 0.000 1.233 23 P CA -1.493 61.634 63.100 0.045 0.000 0.789 23 P CB -0.780 30.939 31.700 0.031 0.000 0.951 24 P HA 0.095 nan 4.420 nan 0.000 0.271 24 P C -0.659 176.665 177.300 0.040 0.000 1.226 24 P CA 0.408 63.534 63.100 0.044 0.000 0.765 24 P CB 0.380 32.099 31.700 0.030 0.000 0.835 25 Q N 1.467 121.297 119.800 0.049 0.000 2.307 25 Q HA 0.351 4.690 4.340 -0.001 0.000 0.262 25 Q C -0.165 175.853 176.000 0.029 0.000 0.961 25 Q CA -0.550 55.277 55.803 0.041 0.000 0.882 25 Q CB 1.082 29.863 28.738 0.073 0.000 1.264 25 Q HN 0.333 nan 8.270 nan 0.000 0.446 26 T N 3.840 118.409 114.554 0.025 0.000 2.832 26 T HA 0.487 4.836 4.350 -0.001 0.000 0.296 26 T C -0.233 174.488 174.700 0.035 0.000 0.968 26 T CA -0.183 61.937 62.100 0.033 0.000 1.107 26 T CB 0.215 69.105 68.868 0.038 0.000 0.916 26 T HN 0.330 nan 8.240 nan 0.000 0.517 27 L N 3.382 124.633 121.223 0.047 0.000 2.434 27 L HA 0.471 4.810 4.340 -0.001 0.000 0.260 27 L C -0.046 176.874 176.870 0.083 0.000 0.983 27 L CA -0.974 53.898 54.840 0.052 0.000 0.820 27 L CB 2.274 44.358 42.059 0.041 0.000 1.361 27 L HN 0.551 nan 8.230 nan 0.000 0.410 28 N N 2.619 121.363 118.700 0.074 0.000 2.422 28 N HA 0.502 5.241 4.740 -0.001 0.000 0.266 28 N C -1.200 174.402 175.510 0.153 0.000 1.007 28 N CA -0.572 52.539 53.050 0.102 0.000 0.941 28 N CB 1.350 39.736 38.487 -0.169 0.000 1.115 28 N HN 0.244 nan 8.380 nan 0.000 0.492 29 I N 3.300 123.977 120.570 0.180 0.000 2.418 29 I HA 0.190 4.360 4.170 -0.001 0.000 0.287 29 I C 0.023 176.131 176.117 -0.015 0.000 1.008 29 I CA -0.814 60.546 61.300 0.099 0.000 1.104 29 I CB 1.378 39.442 38.000 0.107 0.000 1.264 29 I HN 0.435 nan 8.210 nan 0.000 0.438 30 L N 7.553 128.588 121.223 -0.314 0.000 2.601 30 L HA 0.012 4.352 4.340 -0.001 0.000 0.277 30 L C -0.049 176.632 176.870 -0.316 0.000 1.219 30 L CA 0.560 55.044 54.840 -0.594 0.000 0.915 30 L CB 0.476 41.742 42.059 -1.323 0.000 1.160 30 L HN 0.337 nan 8.230 nan 0.000 0.494 31 V N 5.229 125.015 119.914 -0.213 0.000 2.405 31 V HA 0.219 4.339 4.120 -0.001 0.000 0.264 31 V C -0.237 175.743 176.094 -0.190 0.000 1.048 31 V CA -0.196 61.987 62.300 -0.195 0.000 0.966 31 V CB 0.919 32.649 31.823 -0.155 0.000 1.015 31 V HN 0.792 nan 8.190 nan 0.000 0.477 32 D N 3.172 123.456 120.400 -0.194 0.000 2.402 32 D HA 0.224 4.863 4.640 -0.001 0.000 0.252 32 D C 0.944 177.187 176.300 -0.095 0.000 1.294 32 D CA -0.212 53.706 54.000 -0.136 0.000 0.948 32 D CB 1.796 42.509 40.800 -0.144 0.000 1.202 32 D HN 0.543 nan 8.370 nan 0.000 0.561 33 T N -0.013 114.497 114.554 -0.074 0.000 3.194 33 T HA 0.195 4.545 4.350 -0.001 0.000 0.251 33 T C 1.465 176.286 174.700 0.202 0.000 1.132 33 T CA 0.346 62.455 62.100 0.014 0.000 1.028 33 T CB 0.259 69.020 68.868 -0.179 0.000 0.976 33 T HN 0.306 nan 8.240 nan 0.000 0.535 34 G N 0.924 109.804 108.800 0.134 0.000 3.020 34 G HA2 0.360 4.319 3.960 -0.001 0.000 0.217 34 G HA3 0.360 4.319 3.960 -0.001 0.000 0.217 34 G C 0.540 175.558 174.900 0.196 0.000 1.144 34 G CA 0.208 45.435 45.100 0.211 0.000 0.760 34 G HN 0.719 nan 8.290 nan 0.000 0.548 35 S N -1.457 114.294 115.700 0.085 0.000 2.751 35 S HA 0.697 5.166 4.470 -0.001 0.000 0.310 35 S C 0.110 174.726 174.600 0.026 0.000 1.128 35 S CA -0.275 57.955 58.200 0.049 0.000 0.931 35 S CB 2.084 65.323 63.200 0.066 0.000 1.177 35 S HN -0.104 nan 8.310 nan 0.000 0.530 36 S N 0.093 115.818 115.700 0.041 0.000 2.960 36 S HA 0.379 4.849 4.470 -0.001 0.000 0.256 36 S C -0.606 174.064 174.600 0.115 0.000 1.017 36 S CA -0.477 57.756 58.200 0.054 0.000 1.144 36 S CB -0.422 62.793 63.200 0.026 0.000 1.109 36 S HN 0.706 nan 8.310 nan 0.000 0.638 37 N N 0.939 119.728 118.700 0.149 0.000 2.362 37 N HA 0.462 5.202 4.740 -0.001 0.000 0.298 37 N C -1.386 174.251 175.510 0.211 0.000 1.048 37 N CA -0.501 52.672 53.050 0.203 0.000 0.858 37 N CB 1.178 39.831 38.487 0.277 0.000 1.218 37 N HN 0.250 nan 8.380 nan 0.000 0.488 38 F N 2.586 122.568 119.950 0.054 0.000 2.368 38 F HA 0.566 5.093 4.527 -0.001 0.000 0.362 38 F C -0.344 175.432 175.800 -0.040 0.000 1.137 38 F CA -0.687 57.303 58.000 -0.016 0.000 1.161 38 F CB 0.171 39.183 39.000 0.020 0.000 1.265 38 F HN 0.406 nan 8.300 nan 0.000 0.530 39 A N 6.404 128.996 122.820 -0.381 0.000 2.330 39 A HA 0.690 5.009 4.320 -0.001 0.000 0.313 39 A C -1.204 176.053 177.584 -0.546 0.000 1.124 39 A CA -0.555 51.148 52.037 -0.556 0.000 0.774 39 A CB 1.331 19.778 19.000 -0.922 0.000 1.198 39 A HN 0.814 nan 8.150 nan 0.000 0.465 40 V N 0.541 120.187 119.914 -0.446 0.000 2.735 40 V HA 0.893 5.013 4.120 -0.001 0.000 0.310 40 V C 0.441 176.540 176.094 0.009 0.000 1.061 40 V CA -0.207 61.971 62.300 -0.203 0.000 0.913 40 V CB 1.195 32.845 31.823 -0.288 0.000 1.005 40 V HN 1.526 nan 8.190 nan 0.000 0.428 41 G N 2.628 111.523 108.800 0.159 0.000 2.225 41 G HA2 0.457 4.417 3.960 -0.001 0.000 0.245 41 G HA3 0.457 4.417 3.960 -0.001 0.000 0.245 41 G C 0.560 175.544 174.900 0.140 0.000 1.249 41 G CA 0.233 45.406 45.100 0.121 0.000 0.919 41 G HN 1.986 nan 8.290 nan 0.000 0.486 42 A N 1.688 124.561 122.820 0.088 0.000 2.610 42 A HA 0.792 5.112 4.320 -0.001 0.000 0.291 42 A C 0.692 178.238 177.584 -0.064 0.000 1.116 42 A CA 0.700 52.810 52.037 0.122 0.000 0.963 42 A CB 0.127 19.165 19.000 0.063 0.000 1.220 42 A HN 1.969 nan 8.150 nan 0.000 0.530 43 A N -0.112 122.459 122.820 -0.415 0.000 2.605 43 A HA 0.734 5.053 4.320 -0.001 0.000 0.294 43 A C -3.347 173.632 177.584 -1.008 0.000 1.062 43 A CA -1.260 50.324 52.037 -0.754 0.000 0.682 43 A CB 0.495 19.313 19.000 -0.303 0.000 1.278 43 A HN 0.023 nan 8.150 nan 0.000 0.410 44 P HA 0.296 nan 4.420 nan 0.000 0.268 44 P C -0.734 176.417 177.300 -0.248 0.000 1.208 44 P CA 0.514 63.294 63.100 -0.533 0.000 0.777 44 P CB 0.235 31.771 31.700 -0.273 0.000 0.875 45 H N 1.487 120.384 119.070 -0.288 0.000 3.085 45 H HA 0.160 4.716 4.556 -0.001 0.000 0.356 45 H C -2.196 172.969 175.328 -0.272 0.000 1.178 45 H CA -1.545 54.330 56.048 -0.287 0.000 1.214 45 H CB 2.028 31.583 29.762 -0.344 0.000 1.881 45 H HN 0.140 nan 8.280 nan 0.000 0.538 46 P HA -0.082 nan 4.420 nan 0.000 0.217 46 P C 1.183 178.431 177.300 -0.087 0.000 1.148 46 P CA 1.400 64.294 63.100 -0.342 0.000 0.828 46 P CB -0.002 31.371 31.700 -0.544 0.000 0.783 47 F N -1.668 118.299 119.950 0.029 0.000 2.416 47 F HA 0.077 4.603 4.527 -0.001 0.000 0.296 47 F C 1.136 176.722 175.800 -0.357 0.000 1.099 47 F CA -0.418 57.516 58.000 -0.110 0.000 1.427 47 F CB -0.121 38.893 39.000 0.024 0.000 1.079 47 F HN -0.241 nan 8.300 nan 0.000 0.536 48 L N 1.117 122.246 121.223 -0.157 0.000 2.290 48 L HA 0.154 4.494 4.340 -0.001 0.000 0.284 48 L C 0.862 177.610 176.870 -0.203 0.000 1.078 48 L CA -0.383 54.291 54.840 -0.278 0.000 0.815 48 L CB 0.620 42.479 42.059 -0.334 0.000 1.162 48 L HN 0.125 nan 8.230 nan 0.000 0.435 49 H N 3.571 122.626 119.070 -0.025 0.000 2.553 49 H HA 0.170 4.725 4.556 -0.001 0.000 0.265 49 H C 0.165 175.501 175.328 0.014 0.000 0.964 49 H CA 0.202 56.250 56.048 0.000 0.000 1.156 49 H CB 0.444 30.194 29.762 -0.021 0.000 1.411 49 H HN 0.593 nan 8.280 nan 0.000 0.558 50 R N -0.685 119.882 120.500 0.113 0.000 2.716 50 R HA 0.422 4.762 4.340 -0.001 0.000 0.271 50 R C -1.752 174.621 176.300 0.121 0.000 1.028 50 R CA -0.997 55.140 56.100 0.062 0.000 0.883 50 R CB 1.754 32.051 30.300 -0.005 0.000 1.250 50 R HN 0.001 nan 8.270 nan 0.000 0.465 51 Y N -2.023 118.267 120.300 -0.017 0.000 2.689 51 Y HA 0.488 5.038 4.550 -0.001 0.000 0.333 51 Y C -1.761 174.183 175.900 0.073 0.000 1.208 51 Y CA -1.670 56.426 58.100 -0.006 0.000 1.055 51 Y CB 0.752 39.182 38.460 -0.050 0.000 1.304 51 Y HN 0.592 nan 8.280 nan 0.000 0.455 52 Y N 2.770 123.136 120.300 0.110 0.000 2.480 52 Y HA 0.357 4.906 4.550 -0.001 0.000 0.341 52 Y C -0.543 175.379 175.900 0.037 0.000 1.031 52 Y CA -0.847 57.263 58.100 0.017 0.000 1.295 52 Y CB 0.859 39.324 38.460 0.009 0.000 1.162 52 Y HN 0.707 nan 8.280 nan 0.000 0.523 53 Q N 7.053 126.763 119.800 -0.149 0.000 2.509 53 Q HA 0.268 4.607 4.340 -0.001 0.000 0.236 53 Q C 1.038 176.754 176.000 -0.473 0.000 1.073 53 Q CA -0.388 55.250 55.803 -0.275 0.000 0.867 53 Q CB 0.896 29.513 28.738 -0.202 0.000 1.181 53 Q HN 0.804 nan 8.270 nan 0.000 0.526 54 R N 1.123 121.127 120.500 -0.826 0.000 2.096 54 R HA -0.239 4.101 4.340 -0.001 0.000 0.240 54 R C 2.162 178.169 176.300 -0.489 0.000 1.139 54 R CA 1.855 57.372 56.100 -0.973 0.000 0.952 54 R CB -0.009 29.476 30.300 -1.358 0.000 0.854 54 R HN 0.615 nan 8.270 nan 0.000 0.436 55 Q N 1.013 120.618 119.800 -0.324 0.000 2.297 55 Q HA -0.178 4.162 4.340 -0.001 0.000 0.208 55 Q C 1.481 177.434 176.000 -0.078 0.000 0.981 55 Q CA 1.561 57.277 55.803 -0.145 0.000 0.876 55 Q CB -0.198 28.480 28.738 -0.101 0.000 0.921 55 Q HN 0.453 nan 8.270 nan 0.000 0.446 56 L N 0.891 122.060 121.223 -0.090 0.000 2.628 56 L HA 0.239 4.579 4.340 -0.001 0.000 0.229 56 L C 0.648 177.526 176.870 0.014 0.000 1.137 56 L CA -0.262 54.559 54.840 -0.033 0.000 0.909 56 L CB 0.501 42.534 42.059 -0.042 0.000 1.137 56 L HN -0.014 nan 8.230 nan 0.000 0.470 57 S N -0.826 114.895 115.700 0.035 0.000 2.433 57 S HA 0.180 4.649 4.470 -0.001 0.000 0.310 57 S C 1.220 175.900 174.600 0.134 0.000 1.097 57 S CA -0.507 57.764 58.200 0.117 0.000 1.103 57 S CB 1.319 64.648 63.200 0.216 0.000 0.992 57 S HN 0.320 nan 8.310 nan 0.000 0.469 58 S N 2.935 118.698 115.700 0.106 0.000 2.474 58 S HA -0.093 4.377 4.470 -0.001 0.000 0.235 58 S C 1.441 176.105 174.600 0.106 0.000 0.997 58 S CA 1.249 59.504 58.200 0.092 0.000 0.949 58 S CB -0.619 62.619 63.200 0.064 0.000 0.766 58 S HN 0.845 nan 8.310 nan 0.000 0.517 59 T N -2.891 111.743 114.554 0.134 0.000 3.023 59 T HA 0.235 4.585 4.350 -0.001 0.000 0.253 59 T C 0.311 175.107 174.700 0.160 0.000 1.038 59 T CA -0.615 61.557 62.100 0.120 0.000 0.962 59 T CB -0.673 68.257 68.868 0.105 0.000 1.018 59 T HN 0.381 nan 8.240 nan 0.000 0.521 60 Y N 3.502 123.863 120.300 0.102 0.000 2.712 60 Y HA 0.327 4.877 4.550 -0.001 0.000 0.333 60 Y C 0.161 176.110 175.900 0.083 0.000 1.225 60 Y CA -0.666 57.505 58.100 0.119 0.000 1.499 60 Y CB 0.332 38.849 38.460 0.095 0.000 1.288 60 Y HN 0.114 nan 8.280 nan 0.000 0.575 61 R N 4.235 124.267 120.500 -0.780 0.000 2.628 61 R HA 0.219 4.559 4.340 -0.001 0.000 0.288 61 R C -1.634 174.050 176.300 -1.027 0.000 0.980 61 R CA -1.130 54.504 56.100 -0.777 0.000 0.891 61 R CB 1.454 31.582 30.300 -0.288 0.000 1.188 61 R HN 0.611 nan 8.270 nan 0.000 0.450 62 D N 2.582 122.564 120.400 -0.695 0.000 2.249 62 D HA 0.126 4.766 4.640 -0.001 0.000 0.246 62 D C 0.570 176.816 176.300 -0.090 0.000 1.114 62 D CA -0.282 53.570 54.000 -0.246 0.000 0.854 62 D CB 1.329 42.134 40.800 0.009 0.000 1.132 62 D HN 0.461 nan 8.370 nan 0.000 0.461 63 L N 3.237 124.455 121.223 -0.009 0.000 2.554 63 L HA 0.164 4.503 4.340 -0.001 0.000 0.226 63 L C 0.893 177.784 176.870 0.034 0.000 1.137 63 L CA -0.003 54.847 54.840 0.017 0.000 0.863 63 L CB -0.213 41.872 42.059 0.045 0.000 0.985 63 L HN 0.501 nan 8.230 nan 0.000 0.451 64 R N 0.390 120.920 120.500 0.049 0.000 3.336 64 R HA -0.186 4.153 4.340 -0.001 0.000 0.260 64 R C -0.191 176.139 176.300 0.050 0.000 1.032 64 R CA 0.649 56.779 56.100 0.050 0.000 0.693 64 R CB -1.530 28.790 30.300 0.033 0.000 1.134 64 R HN 0.225 nan 8.270 nan 0.000 0.433 65 K N -0.404 120.035 120.400 0.065 0.000 2.542 65 K HA 0.510 4.829 4.320 -0.001 0.000 0.259 65 K C -0.295 176.354 176.600 0.082 0.000 0.932 65 K CA -0.229 56.096 56.287 0.063 0.000 0.820 65 K CB 1.969 34.503 32.500 0.058 0.000 1.345 65 K HN 0.156 nan 8.250 nan 0.000 0.432 66 G N 0.925 109.769 108.800 0.074 0.000 2.437 66 G HA2 0.562 4.521 3.960 -0.001 0.000 0.319 66 G HA3 0.562 4.521 3.960 -0.001 0.000 0.319 66 G C -1.397 173.556 174.900 0.089 0.000 1.158 66 G CA -0.483 44.671 45.100 0.090 0.000 0.899 66 G HN 0.324 nan 8.290 nan 0.000 0.502 67 V N 1.222 121.199 119.914 0.103 0.000 2.638 67 V HA 0.647 4.766 4.120 -0.001 0.000 0.306 67 V C -1.867 174.196 176.094 -0.050 0.000 1.052 67 V CA -0.965 61.362 62.300 0.045 0.000 0.885 67 V CB 1.680 33.550 31.823 0.080 0.000 0.999 67 V HN 0.715 nan 8.190 nan 0.000 0.424 68 Y N 5.442 125.597 120.300 -0.242 0.000 2.338 68 Y HA 0.678 5.228 4.550 -0.001 0.000 0.328 68 Y C -0.657 174.989 175.900 -0.423 0.000 0.965 68 Y CA -0.568 57.352 58.100 -0.300 0.000 1.208 68 Y CB 1.885 40.249 38.460 -0.159 0.000 1.132 68 Y HN 0.402 nan 8.280 nan 0.000 0.469 69 V N 9.291 128.598 119.914 -1.012 0.000 2.250 69 V HA 0.350 4.470 4.120 -0.001 0.000 0.268 69 V C -2.407 173.288 176.094 -0.664 0.000 1.043 69 V CA -1.625 60.139 62.300 -0.894 0.000 0.814 69 V CB 0.712 31.633 31.823 -1.504 0.000 1.072 69 V HN 0.616 nan 8.190 nan 0.000 0.451 70 P HA 0.489 nan 4.420 nan 0.000 0.288 70 P C -1.495 175.812 177.300 0.011 0.000 1.267 70 P CA -0.263 62.686 63.100 -0.251 0.000 0.815 70 P CB 1.258 32.882 31.700 -0.127 0.000 0.989 71 Y N -2.103 118.155 120.300 -0.069 0.000 2.581 71 Y HA 0.521 5.071 4.550 -0.001 0.000 0.345 71 Y C 1.311 177.222 175.900 0.018 0.000 1.036 71 Y CA -1.081 57.020 58.100 0.000 0.000 1.042 71 Y CB -0.151 38.335 38.460 0.043 0.000 1.289 71 Y HN 0.312 nan 8.280 nan 0.000 0.471 72 T N -3.057 111.554 114.554 0.095 0.000 3.098 72 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 72 T C 1.010 175.698 174.700 -0.020 0.000 1.145 72 T CA 1.645 63.755 62.100 0.015 0.000 1.092 72 T CB -0.105 68.794 68.868 0.052 0.000 0.908 72 T HN 0.838 nan 8.240 nan 0.000 0.526 73 Q N 0.289 120.083 119.800 -0.010 0.000 2.378 73 Q HA 0.422 4.761 4.340 -0.001 0.000 0.216 73 Q C 1.049 176.911 176.000 -0.230 0.000 0.892 73 Q CA 0.407 56.210 55.803 -0.000 0.000 0.931 73 Q CB 0.405 29.293 28.738 0.251 0.000 1.086 73 Q HN 0.674 nan 8.270 nan 0.000 0.528 74 G N 0.284 108.591 108.800 -0.822 0.000 2.565 74 G HA2 0.239 4.198 3.960 -0.001 0.000 0.142 74 G HA3 0.239 4.198 3.960 -0.001 0.000 0.142 74 G C -1.747 172.587 174.900 -0.942 0.000 1.181 74 G CA -0.386 44.280 45.100 -0.723 0.000 1.066 74 G HN 0.050 nan 8.290 nan 0.000 0.530 75 K N -0.446 119.621 120.400 -0.554 0.000 2.636 75 K HA 0.367 4.686 4.320 -0.001 0.000 0.268 75 K C -2.100 174.494 176.600 -0.010 0.000 0.958 75 K CA -0.808 55.299 56.287 -0.300 0.000 0.875 75 K CB 1.373 33.682 32.500 -0.320 0.000 1.382 75 K HN 1.061 nan 8.250 nan 0.000 0.405 76 W N 3.323 124.486 121.300 -0.228 0.000 3.032 76 W HA 0.661 5.321 4.660 -0.001 0.000 0.335 76 W C -1.604 174.715 176.519 -0.333 0.000 1.154 76 W CA -0.636 56.488 57.345 -0.369 0.000 1.204 76 W CB 1.410 30.389 29.460 -0.801 0.000 1.416 76 W HN 0.731 nan 8.180 nan 0.000 0.521 77 E N 1.237 121.521 120.200 0.140 0.000 2.317 77 E HA 0.679 5.028 4.350 -0.001 0.000 0.270 77 E C -0.783 176.013 176.600 0.326 0.000 0.885 77 E CA -0.613 55.834 56.400 0.080 0.000 0.760 77 E CB 2.616 32.354 29.700 0.062 0.000 1.227 77 E HN 0.812 nan 8.360 nan 0.000 0.434 78 G N 1.855 110.836 108.800 0.301 0.000 2.606 78 G HA2 0.355 4.314 3.960 -0.001 0.000 0.300 78 G HA3 0.355 4.314 3.960 -0.001 0.000 0.300 78 G C -1.476 173.548 174.900 0.208 0.000 1.360 78 G CA -0.687 44.585 45.100 0.287 0.000 0.783 78 G HN 0.471 nan 8.290 nan 0.000 0.484 79 E N 0.062 120.369 120.200 0.178 0.000 2.187 79 E HA 0.456 4.806 4.350 -0.001 0.000 0.268 79 E C -0.601 176.111 176.600 0.187 0.000 0.896 79 E CA -0.642 55.854 56.400 0.159 0.000 0.766 79 E CB 2.692 32.471 29.700 0.132 0.000 1.142 79 E HN 0.247 nan 8.360 nan 0.000 0.408 80 L N 1.939 123.265 121.223 0.172 0.000 2.371 80 L HA 0.614 4.953 4.340 -0.001 0.000 0.272 80 L C 0.639 177.619 176.870 0.183 0.000 1.124 80 L CA -0.108 54.837 54.840 0.175 0.000 0.816 80 L CB 0.998 43.141 42.059 0.139 0.000 1.129 80 L HN 0.723 nan 8.230 nan 0.000 0.448 81 G N 0.584 109.506 108.800 0.203 0.000 2.606 81 G HA2 0.596 4.556 3.960 -0.001 0.000 0.300 81 G HA3 0.596 4.556 3.960 -0.001 0.000 0.300 81 G C -1.213 173.782 174.900 0.158 0.000 1.360 81 G CA -0.177 45.022 45.100 0.166 0.000 0.783 81 G HN 0.558 nan 8.290 nan 0.000 0.484 82 T N -2.030 112.571 114.554 0.078 0.000 2.916 82 T HA 0.786 5.135 4.350 -0.001 0.000 0.292 82 T C -1.450 173.354 174.700 0.173 0.000 1.055 82 T CA -0.641 61.532 62.100 0.122 0.000 1.009 82 T CB 2.899 71.800 68.868 0.056 0.000 1.118 82 T HN 0.637 nan 8.240 nan 0.000 0.497 83 D N -0.168 120.351 120.400 0.197 0.000 2.671 83 D HA 0.315 4.955 4.640 -0.001 0.000 0.273 83 D C -0.819 175.569 176.300 0.147 0.000 1.264 83 D CA -0.626 53.498 54.000 0.208 0.000 0.788 83 D CB 1.868 42.864 40.800 0.327 0.000 1.324 83 D HN 0.685 nan 8.370 nan 0.000 0.424 84 L N 0.741 122.038 121.223 0.122 0.000 2.426 84 L HA 0.461 4.800 4.340 -0.001 0.000 0.271 84 L C -0.044 176.884 176.870 0.097 0.000 1.169 84 L CA -0.399 54.495 54.840 0.089 0.000 0.836 84 L CB 0.842 42.941 42.059 0.066 0.000 1.112 84 L HN 0.071 nan 8.230 nan 0.000 0.465 85 V N 1.856 121.827 119.914 0.095 0.000 2.760 85 V HA 0.514 4.633 4.120 -0.001 0.000 0.309 85 V C -0.384 175.766 176.094 0.092 0.000 1.077 85 V CA -0.414 61.954 62.300 0.113 0.000 0.910 85 V CB 2.148 34.091 31.823 0.200 0.000 1.008 85 V HN 0.879 nan 8.190 nan 0.000 0.424 86 S N 3.859 119.595 115.700 0.061 0.000 2.667 86 S HA 0.758 5.228 4.470 -0.001 0.000 0.292 86 S C -0.830 173.785 174.600 0.026 0.000 1.126 86 S CA -0.645 57.583 58.200 0.047 0.000 0.881 86 S CB 2.105 65.319 63.200 0.024 0.000 1.132 86 S HN 0.556 nan 8.310 nan 0.000 0.492 87 I N 2.369 122.954 120.570 0.025 0.000 2.495 87 I HA 0.274 4.443 4.170 -0.001 0.000 0.277 87 I C -2.086 174.023 176.117 -0.014 0.000 1.045 87 I CA -2.158 59.147 61.300 0.009 0.000 1.135 87 I CB 1.901 39.915 38.000 0.024 0.000 1.241 87 I HN 0.374 nan 8.210 nan 0.000 0.469 88 P HA -0.190 nan 4.420 nan 0.000 0.216 88 P C 0.413 177.518 177.300 -0.324 0.000 1.157 88 P CA 1.577 64.552 63.100 -0.209 0.000 0.880 88 P CB 0.030 31.561 31.700 -0.281 0.000 0.791 89 H N -0.553 118.542 119.070 0.042 0.000 2.588 89 H HA 0.527 5.083 4.556 -0.001 0.000 0.223 89 H C 1.021 176.382 175.328 0.055 0.000 1.804 89 H CA 0.164 56.240 56.048 0.047 0.000 1.269 89 H CB -0.383 29.404 29.762 0.042 0.000 1.670 89 H HN 0.146 nan 8.280 nan 0.000 0.539 90 G N 1.384 110.245 108.800 0.101 0.000 2.871 90 G HA2 0.342 4.302 3.960 -0.001 0.000 0.282 90 G HA3 0.342 4.302 3.960 -0.001 0.000 0.282 90 G C -2.869 172.094 174.900 0.105 0.000 1.212 90 G CA -0.994 44.168 45.100 0.103 0.000 0.812 90 G HN 0.052 nan 8.290 nan 0.000 0.547 91 P HA 0.284 nan 4.420 nan 0.000 0.279 91 P C -0.604 176.732 177.300 0.060 0.000 1.252 91 P CA -0.637 62.521 63.100 0.098 0.000 0.811 91 P CB 0.881 32.639 31.700 0.096 0.000 1.035 92 N N 1.014 119.745 118.700 0.053 0.000 3.243 92 N HA 0.194 4.933 4.740 -0.001 0.000 0.310 92 N C -0.756 174.768 175.510 0.024 0.000 1.313 92 N CA -0.107 52.962 53.050 0.031 0.000 1.204 92 N CB -1.031 37.473 38.487 0.028 0.000 1.483 92 N HN 0.226 nan 8.380 nan 0.000 0.553 93 V N -2.496 117.430 119.914 0.019 0.000 3.114 93 V HA 0.705 4.824 4.120 -0.001 0.000 0.308 93 V C -0.270 175.824 176.094 -0.000 0.000 1.168 93 V CA -0.764 61.538 62.300 0.005 0.000 1.015 93 V CB 1.915 33.732 31.823 -0.010 0.000 1.050 93 V HN 0.015 nan 8.190 nan 0.000 0.433 94 T N 2.394 116.942 114.554 -0.010 0.000 2.840 94 T HA 0.702 5.052 4.350 -0.001 0.000 0.287 94 T C -0.755 173.927 174.700 -0.030 0.000 0.991 94 T CA -0.366 61.732 62.100 -0.003 0.000 0.964 94 T CB 1.467 70.340 68.868 0.008 0.000 0.954 94 T HN 0.800 nan 8.240 nan 0.000 0.438 95 V N 3.592 123.483 119.914 -0.039 0.000 2.495 95 V HA 0.506 4.625 4.120 -0.001 0.000 0.298 95 V C 0.283 176.350 176.094 -0.045 0.000 1.031 95 V CA -1.115 61.125 62.300 -0.099 0.000 0.871 95 V CB 1.835 33.508 31.823 -0.249 0.000 0.988 95 V HN 0.735 nan 8.190 nan 0.000 0.432 96 R N 3.350 123.823 120.500 -0.046 0.000 2.296 96 R HA 0.623 4.963 4.340 -0.001 0.000 0.323 96 R C -0.241 176.054 176.300 -0.009 0.000 1.067 96 R CA 0.118 56.217 56.100 -0.002 0.000 0.946 96 R CB 0.514 30.811 30.300 -0.006 0.000 0.991 96 R HN 0.889 nan 8.270 nan 0.000 0.448 97 A N 4.414 127.275 122.820 0.068 0.000 2.380 97 A HA 0.416 4.735 4.320 -0.001 0.000 0.315 97 A C -0.913 176.781 177.584 0.182 0.000 1.101 97 A CA -1.078 51.028 52.037 0.114 0.000 0.771 97 A CB 1.167 20.309 19.000 0.236 0.000 1.287 97 A HN 0.808 nan 8.150 nan 0.000 0.436 98 N N 0.525 119.337 118.700 0.187 0.000 2.492 98 N HA 0.358 5.097 4.740 -0.001 0.000 0.260 98 N C -0.825 174.873 175.510 0.315 0.000 1.215 98 N CA 0.717 53.893 53.050 0.211 0.000 0.923 98 N CB 0.589 39.183 38.487 0.178 0.000 1.092 98 N HN 0.520 nan 8.380 nan 0.000 0.448 99 I N 0.567 121.287 120.570 0.250 0.000 2.610 99 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 99 I C -0.576 175.627 176.117 0.144 0.000 1.163 99 I CA -0.969 60.435 61.300 0.174 0.000 1.044 99 I CB 1.954 40.045 38.000 0.152 0.000 1.251 99 I HN 0.364 nan 8.210 nan 0.000 0.424 100 A N 4.923 127.774 122.820 0.052 0.000 2.279 100 A HA 0.768 5.087 4.320 -0.001 0.000 0.306 100 A C 0.288 177.889 177.584 0.029 0.000 1.300 100 A CA -0.399 51.699 52.037 0.103 0.000 0.925 100 A CB 0.518 19.621 19.000 0.172 0.000 1.152 100 A HN 0.812 nan 8.150 nan 0.000 0.544 101 A N 3.999 126.899 122.820 0.134 0.000 2.350 101 A HA 0.530 4.849 4.320 -0.001 0.000 0.293 101 A C 0.101 177.737 177.584 0.088 0.000 1.231 101 A CA -0.300 51.813 52.037 0.126 0.000 0.883 101 A CB -0.409 18.668 19.000 0.129 0.000 1.133 101 A HN 0.770 nan 8.150 nan 0.000 0.533 102 I N 3.658 124.245 120.570 0.027 0.000 2.421 102 I HA 0.050 4.219 4.170 -0.001 0.000 0.291 102 I C 1.513 177.677 176.117 0.078 0.000 1.089 102 I CA 0.270 61.600 61.300 0.051 0.000 1.354 102 I CB 0.941 38.913 38.000 -0.046 0.000 1.413 102 I HN 0.841 nan 8.210 nan 0.000 0.513 103 T N 1.092 115.701 114.554 0.093 0.000 3.022 103 T HA 0.213 4.562 4.350 -0.001 0.000 0.250 103 T C 0.395 175.135 174.700 0.067 0.000 1.060 103 T CA -0.129 62.000 62.100 0.048 0.000 1.013 103 T CB 0.407 69.301 68.868 0.042 0.000 0.982 103 T HN 0.633 nan 8.240 nan 0.000 0.508 104 E N 0.553 120.822 120.200 0.115 0.000 2.363 104 E HA 0.509 4.859 4.350 -0.001 0.000 0.281 104 E C -1.651 175.035 176.600 0.144 0.000 0.953 104 E CA -0.592 55.881 56.400 0.122 0.000 0.778 104 E CB 1.970 31.725 29.700 0.092 0.000 1.220 104 E HN 0.353 nan 8.360 nan 0.000 0.431 105 S N 2.408 118.207 115.700 0.165 0.000 2.611 105 S HA 0.550 5.019 4.470 -0.001 0.000 0.268 105 S C -1.714 172.993 174.600 0.178 0.000 1.156 105 S CA -1.028 57.263 58.200 0.152 0.000 0.817 105 S CB 1.844 65.123 63.200 0.131 0.000 1.122 105 S HN 0.422 nan 8.310 nan 0.000 0.466 106 D N 0.453 120.949 120.400 0.160 0.000 2.686 106 D HA 0.373 5.013 4.640 -0.001 0.000 0.249 106 D C -1.151 175.262 176.300 0.189 0.000 1.260 106 D CA -0.360 53.722 54.000 0.138 0.000 0.910 106 D CB 1.087 41.906 40.800 0.031 0.000 1.323 106 D HN 0.704 nan 8.370 nan 0.000 0.561 107 K N 2.538 123.083 120.400 0.242 0.000 3.490 107 K HA -0.247 4.073 4.320 -0.001 0.000 0.273 107 K C -0.074 176.736 176.600 0.349 0.000 0.916 107 K CA 0.479 56.927 56.287 0.268 0.000 0.718 107 K CB -1.002 31.596 32.500 0.165 0.000 1.477 107 K HN 0.458 nan 8.250 nan 0.000 0.452 108 F N -0.143 119.910 119.950 0.171 0.000 2.463 108 F HA 0.289 4.815 4.527 -0.001 0.000 0.271 108 F C 0.398 176.142 175.800 -0.093 0.000 0.888 108 F CA -0.247 57.790 58.000 0.062 0.000 1.149 108 F CB 0.480 39.412 39.000 -0.113 0.000 1.071 108 F HN -0.024 nan 8.300 nan 0.000 0.802 109 F N 2.608 122.632 119.950 0.125 0.000 2.459 109 F HA 0.361 4.887 4.527 -0.001 0.000 0.346 109 F C -0.011 175.713 175.800 -0.127 0.000 1.128 109 F CA -0.217 57.672 58.000 -0.186 0.000 1.268 109 F CB 0.435 39.356 39.000 -0.132 0.000 1.161 109 F HN -0.252 nan 8.300 nan 0.000 0.583 110 I N 1.962 122.334 120.570 -0.329 0.000 2.436 110 I HA 0.197 4.367 4.170 -0.001 0.000 0.289 110 I C -0.507 175.195 176.117 -0.692 0.000 1.010 110 I CA -1.087 59.931 61.300 -0.470 0.000 1.098 110 I CB 1.602 39.405 38.000 -0.327 0.000 1.266 110 I HN 0.450 nan 8.210 nan 0.000 0.434 111 N N 4.358 122.442 118.700 -1.027 0.000 2.427 111 N HA 0.190 4.929 4.740 -0.001 0.000 0.269 111 N C 0.851 176.102 175.510 -0.433 0.000 1.235 111 N CA 1.397 53.900 53.050 -0.912 0.000 0.934 111 N CB 0.557 38.477 38.487 -0.946 0.000 1.121 111 N HN 0.921 nan 8.380 nan 0.000 0.480 112 G N 1.946 110.558 108.800 -0.313 0.000 2.137 112 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.237 112 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.237 112 G C 0.920 175.699 174.900 -0.201 0.000 1.002 112 G CA 0.681 45.667 45.100 -0.189 0.000 0.702 112 G HN 0.790 nan 8.290 nan 0.000 0.515 113 S N -0.240 115.257 115.700 -0.338 0.000 2.470 113 S HA 0.039 4.508 4.470 -0.001 0.000 0.225 113 S C 1.476 175.907 174.600 -0.282 0.000 1.006 113 S CA 1.312 59.303 58.200 -0.349 0.000 0.934 113 S CB -0.163 62.571 63.200 -0.776 0.000 0.778 113 S HN 1.584 nan 8.310 nan 0.000 0.517 114 N N 0.632 119.131 118.700 -0.336 0.000 2.828 114 N HA -0.116 4.623 4.740 -0.001 0.000 0.248 114 N C -0.409 174.795 175.510 -0.509 0.000 1.044 114 N CA 1.501 54.362 53.050 -0.315 0.000 0.851 114 N CB -1.844 36.536 38.487 -0.177 0.000 1.136 114 N HN 0.888 nan 8.380 nan 0.000 0.572 115 W N -0.819 120.228 121.300 -0.423 0.000 2.719 115 W HA 0.709 5.368 4.660 -0.001 0.000 0.352 115 W C 0.131 176.575 176.519 -0.125 0.000 1.085 115 W CA -0.624 56.506 57.345 -0.358 0.000 1.187 115 W CB 0.510 29.810 29.460 -0.268 0.000 1.417 115 W HN -0.066 nan 8.180 nan 0.000 0.557 116 E N 0.896 121.277 120.200 0.302 0.000 2.676 116 E HA 0.370 4.719 4.350 -0.001 0.000 0.222 116 E C 0.451 177.294 176.600 0.406 0.000 0.968 116 E CA -0.005 56.503 56.400 0.180 0.000 1.090 116 E CB 1.466 31.182 29.700 0.027 0.000 1.066 116 E HN 0.679 nan 8.360 nan 0.000 0.496 117 G N 0.190 109.324 108.800 0.558 0.000 2.489 117 G HA2 0.536 4.496 3.960 -0.001 0.000 0.305 117 G HA3 0.536 4.496 3.960 -0.001 0.000 0.305 117 G C -1.845 173.134 174.900 0.133 0.000 1.311 117 G CA -0.741 44.557 45.100 0.330 0.000 0.813 117 G HN 0.052 nan 8.290 nan 0.000 0.480 118 I N -0.104 120.437 120.570 -0.049 0.000 2.534 118 I HA 0.578 4.748 4.170 -0.001 0.000 0.288 118 I C -1.434 174.681 176.117 -0.003 0.000 1.077 118 I CA -1.053 60.163 61.300 -0.140 0.000 1.051 118 I CB 1.851 39.774 38.000 -0.128 0.000 1.234 118 I HN 0.438 nan 8.210 nan 0.000 0.425 119 L N 8.151 129.363 121.223 -0.018 0.000 2.288 119 L HA 0.566 4.905 4.340 -0.001 0.000 0.283 119 L C 0.322 177.149 176.870 -0.071 0.000 1.072 119 L CA 0.065 54.907 54.840 0.003 0.000 0.862 119 L CB 0.710 42.647 42.059 -0.204 0.000 1.245 119 L HN 0.652 nan 8.230 nan 0.000 0.432 120 G N 5.254 114.063 108.800 0.016 0.000 2.365 120 G HA2 0.375 4.335 3.960 -0.001 0.000 0.293 120 G HA3 0.375 4.335 3.960 -0.001 0.000 0.293 120 G C 0.459 175.351 174.900 -0.013 0.000 1.128 120 G CA -0.405 44.696 45.100 0.002 0.000 0.971 120 G HN 0.721 nan 8.290 nan 0.000 0.422 121 L N 2.065 123.243 121.223 -0.075 0.000 2.607 121 L HA 0.267 4.607 4.340 -0.001 0.000 0.228 121 L C 1.866 178.760 176.870 0.040 0.000 1.123 121 L CA -0.160 54.615 54.840 -0.108 0.000 0.890 121 L CB -0.001 41.790 42.059 -0.447 0.000 1.103 121 L HN 0.572 nan 8.230 nan 0.000 0.468 122 A N -0.839 122.003 122.820 0.037 0.000 2.267 122 A HA 0.347 4.666 4.320 -0.001 0.000 0.271 122 A C -0.587 176.870 177.584 -0.212 0.000 1.131 122 A CA -0.179 51.779 52.037 -0.132 0.000 0.818 122 A CB 0.035 18.987 19.000 -0.080 0.000 1.118 122 A HN 0.100 nan 8.150 nan 0.000 0.501 123 Y N -1.063 119.132 120.300 -0.176 0.000 2.299 123 Y HA 0.336 4.885 4.550 -0.001 0.000 0.335 123 Y C 1.719 177.604 175.900 -0.025 0.000 1.287 123 Y CA 0.570 58.628 58.100 -0.069 0.000 1.424 123 Y CB 0.641 39.054 38.460 -0.078 0.000 1.326 123 Y HN 0.687 nan 8.280 nan 0.000 0.567 124 A N 0.813 123.753 122.820 0.201 0.000 2.024 124 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 124 A C 2.004 179.649 177.584 0.102 0.000 1.164 124 A CA 1.790 53.903 52.037 0.127 0.000 0.643 124 A CB -0.808 18.263 19.000 0.119 0.000 0.806 124 A HN 0.953 nan 8.150 nan 0.000 0.451 125 E N 0.430 120.701 120.200 0.117 0.000 2.118 125 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 125 E C 1.446 178.096 176.600 0.083 0.000 0.992 125 E CA 1.583 58.043 56.400 0.099 0.000 0.804 125 E CB -0.305 29.472 29.700 0.129 0.000 0.741 125 E HN 0.809 nan 8.360 nan 0.000 0.458 126 I N -2.018 118.572 120.570 0.032 0.000 3.884 126 I HA 0.430 4.599 4.170 -0.001 0.000 0.330 126 I C 0.180 176.290 176.117 -0.012 0.000 1.451 126 I CA -0.635 60.639 61.300 -0.043 0.000 1.165 126 I CB 0.392 38.204 38.000 -0.312 0.000 1.097 126 I HN -0.049 nan 8.210 nan 0.000 0.404 127 A N 1.950 124.792 122.820 0.037 0.000 2.331 127 A HA 0.668 4.987 4.320 -0.001 0.000 0.283 127 A C 0.067 177.690 177.584 0.065 0.000 1.142 127 A CA -0.565 51.511 52.037 0.065 0.000 0.812 127 A CB 0.500 19.551 19.000 0.085 0.000 1.074 127 A HN 0.339 nan 8.150 nan 0.000 0.497 128 R N 2.581 123.126 120.500 0.074 0.000 2.404 128 R HA 0.367 4.707 4.340 -0.001 0.000 0.291 128 R C -2.289 174.054 176.300 0.072 0.000 1.025 128 R CA -2.513 53.614 56.100 0.045 0.000 0.991 128 R CB 0.265 30.551 30.300 -0.024 0.000 1.053 128 R HN 0.430 nan 8.270 nan 0.000 0.479 129 P HA -0.039 nan 4.420 nan 0.000 0.224 129 P C -0.335 176.989 177.300 0.040 0.000 1.157 129 P CA 1.058 64.179 63.100 0.036 0.000 0.799 129 P CB 0.388 32.111 31.700 0.039 0.000 0.809 130 D N -2.149 118.281 120.400 0.049 0.000 2.851 130 D HA -0.002 4.637 4.640 -0.001 0.000 0.339 130 D C -0.524 175.809 176.300 0.055 0.000 1.347 130 D CA -0.490 53.539 54.000 0.048 0.000 0.888 130 D CB -0.429 40.394 40.800 0.040 0.000 1.431 130 D HN -0.173 nan 8.370 nan 0.000 0.509 131 D N -0.926 119.505 120.400 0.052 0.000 2.319 131 D HA -0.022 4.617 4.640 -0.001 0.000 0.230 131 D C 0.995 177.327 176.300 0.054 0.000 1.094 131 D CA 0.441 54.476 54.000 0.058 0.000 0.856 131 D CB -0.323 40.510 40.800 0.055 0.000 0.915 131 D HN 0.263 nan 8.370 nan 0.000 0.517 132 S N -0.491 115.239 115.700 0.050 0.000 2.470 132 S HA -0.002 4.467 4.470 -0.001 0.000 0.225 132 S C 0.923 175.555 174.600 0.054 0.000 1.006 132 S CA -0.465 57.762 58.200 0.046 0.000 0.934 132 S CB -0.352 62.871 63.200 0.038 0.000 0.778 132 S HN 0.190 nan 8.310 nan 0.000 0.517 133 L N 3.290 124.552 121.223 0.066 0.000 2.385 133 L HA 0.356 4.695 4.340 -0.001 0.000 0.285 133 L C 0.208 177.130 176.870 0.086 0.000 1.125 133 L CA -0.144 54.744 54.840 0.080 0.000 0.890 133 L CB 0.027 42.145 42.059 0.098 0.000 1.251 133 L HN 0.260 nan 8.230 nan 0.000 0.445 134 E N 6.408 126.651 120.200 0.073 0.000 2.493 134 E HA 0.042 4.391 4.350 -0.001 0.000 0.255 134 E C -2.101 174.554 176.600 0.091 0.000 0.999 134 E CA -1.315 55.125 56.400 0.067 0.000 0.934 134 E CB 0.554 30.275 29.700 0.036 0.000 0.940 134 E HN 0.414 nan 8.360 nan 0.000 0.473 135 P HA -0.064 nan 4.420 nan 0.000 0.271 135 P C -0.014 177.362 177.300 0.127 0.000 1.233 135 P CA -0.117 63.065 63.100 0.135 0.000 0.789 135 P CB 0.387 32.159 31.700 0.120 0.000 0.951 136 F N 1.363 121.321 119.950 0.014 0.000 2.046 136 F HA -0.238 4.289 4.527 -0.001 0.000 0.297 136 F C 2.104 177.867 175.800 -0.062 0.000 1.123 136 F CA 1.547 59.501 58.000 -0.078 0.000 1.199 136 F CB -0.885 37.979 39.000 -0.227 0.000 0.972 136 F HN 0.175 nan 8.300 nan 0.000 0.474 137 F N 1.570 121.492 119.950 -0.046 0.000 2.120 137 F HA -0.250 4.276 4.527 -0.001 0.000 0.300 137 F C 2.096 177.799 175.800 -0.162 0.000 1.095 137 F CA 2.290 60.210 58.000 -0.133 0.000 1.249 137 F CB -0.891 38.101 39.000 -0.013 0.000 0.995 137 F HN 0.057 nan 8.300 nan 0.000 0.480 138 D N -0.778 119.630 120.400 0.015 0.000 2.106 138 D HA -0.199 4.440 4.640 -0.001 0.000 0.191 138 D C 2.439 178.635 176.300 -0.173 0.000 0.997 138 D CA 2.036 56.014 54.000 -0.036 0.000 0.834 138 D CB -0.414 40.403 40.800 0.029 0.000 0.956 138 D HN 0.184 nan 8.370 nan 0.000 0.448 139 S N -0.075 115.488 115.700 -0.229 0.000 2.383 139 S HA -0.115 4.354 4.470 -0.001 0.000 0.227 139 S C 1.862 176.229 174.600 -0.388 0.000 1.026 139 S CA 0.448 58.488 58.200 -0.267 0.000 0.981 139 S CB -0.307 62.747 63.200 -0.243 0.000 0.818 139 S HN 0.236 nan 8.310 nan 0.000 0.472 140 L N 1.880 122.733 121.223 -0.617 0.000 2.046 140 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 140 L C 2.146 178.723 176.870 -0.488 0.000 1.077 140 L CA 1.489 55.940 54.840 -0.648 0.000 0.747 140 L CB -0.606 40.900 42.059 -0.922 0.000 0.896 140 L HN 0.096 nan 8.230 nan 0.000 0.432 141 V N 0.136 119.742 119.914 -0.514 0.000 2.237 141 V HA -0.300 3.819 4.120 -0.001 0.000 0.245 141 V C 2.646 178.602 176.094 -0.229 0.000 1.046 141 V CA 2.317 64.406 62.300 -0.353 0.000 1.007 141 V CB -0.618 31.044 31.823 -0.268 0.000 0.638 141 V HN 0.481 nan 8.190 nan 0.000 0.445 142 K N -0.431 119.852 120.400 -0.194 0.000 2.103 142 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 142 K C 2.127 178.623 176.600 -0.173 0.000 1.048 142 K CA 1.639 57.837 56.287 -0.149 0.000 0.930 142 K CB -0.196 32.236 32.500 -0.114 0.000 0.716 142 K HN 0.551 nan 8.250 nan 0.000 0.444 143 Q N 0.091 119.774 119.800 -0.196 0.000 2.389 143 Q HA -0.028 4.311 4.340 -0.001 0.000 0.204 143 Q C 0.845 176.727 176.000 -0.197 0.000 0.944 143 Q CA 0.876 56.572 55.803 -0.179 0.000 0.908 143 Q CB 0.489 29.125 28.738 -0.169 0.000 1.002 143 Q HN 0.378 nan 8.270 nan 0.000 0.493 144 T N -3.719 110.702 114.554 -0.223 0.000 2.724 144 T HA 0.242 4.592 4.350 -0.001 0.000 0.274 144 T C 0.207 174.747 174.700 -0.266 0.000 0.984 144 T CA -0.827 61.153 62.100 -0.202 0.000 1.024 144 T CB 0.936 69.726 68.868 -0.130 0.000 1.320 144 T HN 0.038 nan 8.240 nan 0.000 0.555 145 H N -0.323 118.718 119.070 -0.048 0.000 2.524 145 H HA 0.395 4.950 4.556 -0.001 0.000 0.299 145 H C -0.091 175.226 175.328 -0.018 0.000 1.074 145 H CA -0.114 55.917 56.048 -0.028 0.000 1.115 145 H CB -0.023 29.733 29.762 -0.010 0.000 1.522 145 H HN 0.234 nan 8.280 nan 0.000 0.543 146 V N 3.475 123.403 119.914 0.024 0.000 2.508 146 V HA 0.072 4.191 4.120 -0.001 0.000 0.281 146 V C -1.757 174.353 176.094 0.027 0.000 1.041 146 V CA -1.365 60.947 62.300 0.020 0.000 1.016 146 V CB 0.930 32.711 31.823 -0.069 0.000 0.984 146 V HN 0.178 nan 8.190 nan 0.000 0.478 147 P HA 0.016 nan 4.420 nan 0.000 0.265 147 P C -0.121 177.281 177.300 0.170 0.000 1.193 147 P CA -0.083 63.084 63.100 0.112 0.000 0.765 147 P CB 0.234 32.009 31.700 0.125 0.000 0.823 148 N N 3.400 122.208 118.700 0.179 0.000 2.744 148 N HA 0.212 4.952 4.740 -0.001 0.000 0.290 148 N C -1.034 174.672 175.510 0.327 0.000 1.206 148 N CA 0.354 53.596 53.050 0.321 0.000 1.119 148 N CB -1.139 37.481 38.487 0.223 0.000 1.449 148 N HN 0.329 nan 8.380 nan 0.000 0.514 149 L N 2.852 124.327 121.223 0.420 0.000 2.735 149 L HA 0.437 4.777 4.340 -0.001 0.000 0.258 149 L C -1.775 175.203 176.870 0.179 0.000 0.920 149 L CA -0.824 54.102 54.840 0.142 0.000 0.958 149 L CB 0.653 42.758 42.059 0.077 0.000 1.499 149 L HN 0.192 nan 8.230 nan 0.000 0.441 150 F N 1.949 121.792 119.950 -0.179 0.000 2.650 150 F HA 0.964 5.491 4.527 -0.001 0.000 0.320 150 F C -0.842 174.872 175.800 -0.142 0.000 1.091 150 F CA -0.530 57.357 58.000 -0.188 0.000 0.962 150 F CB 1.894 40.688 39.000 -0.344 0.000 1.363 150 F HN 0.437 nan 8.300 nan 0.000 0.482 151 S N 1.522 117.240 115.700 0.029 0.000 2.547 151 S HA 0.781 5.250 4.470 -0.001 0.000 0.281 151 S C -1.538 173.094 174.600 0.053 0.000 1.118 151 S CA -0.780 57.321 58.200 -0.164 0.000 0.947 151 S CB 1.541 64.477 63.200 -0.440 0.000 1.053 151 S HN 0.850 nan 8.310 nan 0.000 0.482 152 L N 2.527 123.775 121.223 0.041 0.000 2.313 152 L HA 0.557 4.896 4.340 -0.001 0.000 0.283 152 L C -0.164 176.789 176.870 0.139 0.000 1.013 152 L CA -0.362 54.546 54.840 0.113 0.000 0.816 152 L CB 1.822 43.973 42.059 0.153 0.000 1.236 152 L HN 0.752 nan 8.230 nan 0.000 0.419 153 Q N 5.279 125.189 119.800 0.182 0.000 2.401 153 Q HA 0.465 4.805 4.340 -0.001 0.000 0.260 153 Q C -1.599 174.359 176.000 -0.070 0.000 1.034 153 Q CA -0.552 55.342 55.803 0.152 0.000 0.737 153 Q CB 1.262 30.110 28.738 0.184 0.000 1.227 153 Q HN 0.610 nan 8.270 nan 0.000 0.488 154 L N 3.156 124.272 121.223 -0.178 0.000 2.282 154 L HA 0.554 4.893 4.340 -0.001 0.000 0.288 154 L C -0.496 176.265 176.870 -0.182 0.000 1.033 154 L CA -0.891 53.668 54.840 -0.468 0.000 0.807 154 L CB 1.233 42.831 42.059 -0.767 0.000 1.209 154 L HN 0.572 nan 8.230 nan 0.000 0.423 155 c N 2.410 120.965 118.600 -0.075 0.000 2.355 155 c HA 0.633 5.203 4.570 -0.001 0.000 0.332 155 c C 1.413 175.595 174.090 0.154 0.000 1.255 155 c CA -0.626 55.730 56.329 0.045 0.000 1.792 155 c CB 0.763 43.291 42.510 0.031 0.000 2.300 155 c HN 1.025 nan 8.230 nan 0.000 0.515 156 G N 1.733 110.597 108.800 0.107 0.000 2.820 156 G HA2 0.561 4.521 3.960 -0.001 0.000 0.158 156 G HA3 0.561 4.521 3.960 -0.001 0.000 0.158 156 G C -0.053 174.891 174.900 0.075 0.000 1.715 156 G CA 0.710 45.876 45.100 0.110 0.000 1.057 156 G HN 1.229 nan 8.290 nan 0.000 0.525 169 S N 1.310 117.006 115.700 -0.006 0.000 2.454 169 S HA 0.779 5.248 4.470 -0.001 0.000 0.306 169 S C 0.016 174.612 174.600 -0.007 0.000 1.100 169 S CA 0.079 58.276 58.200 -0.005 0.000 1.087 169 S CB 0.977 64.182 63.200 0.009 0.000 1.019 169 S HN 1.936 nan 8.310 nan 0.000 0.480 170 V N 2.245 122.143 119.914 -0.027 0.000 3.019 170 V HA 1.090 5.210 4.120 -0.001 0.000 0.317 170 V C 0.394 176.526 176.094 0.063 0.000 1.094 170 V CA -0.388 61.925 62.300 0.023 0.000 1.000 170 V CB 1.241 33.049 31.823 -0.024 0.000 1.060 170 V HN 0.952 nan 8.190 nan 0.000 0.443 171 G N -0.706 108.184 108.800 0.151 0.000 2.727 171 G HA2 0.946 4.905 3.960 -0.001 0.000 0.289 171 G HA3 0.946 4.905 3.960 -0.001 0.000 0.289 171 G C -0.424 174.536 174.900 0.101 0.000 1.418 171 G CA -0.207 44.959 45.100 0.110 0.000 0.818 171 G HN 1.713 nan 8.290 nan 0.000 0.486 172 G N -1.303 107.497 108.800 -0.001 0.000 2.393 172 G HA2 0.600 4.560 3.960 -0.001 0.000 0.264 172 G HA3 0.600 4.560 3.960 -0.001 0.000 0.264 172 G C -1.234 173.637 174.900 -0.048 0.000 1.221 172 G CA 0.380 45.445 45.100 -0.059 0.000 0.912 172 G HN 1.456 nan 8.290 nan 0.000 0.483 173 S N -0.356 115.325 115.700 -0.032 0.000 2.547 173 S HA 0.633 5.103 4.470 -0.001 0.000 0.281 173 S C -0.515 174.110 174.600 0.041 0.000 1.118 173 S CA -0.479 57.729 58.200 0.013 0.000 0.947 173 S CB 1.813 65.039 63.200 0.043 0.000 1.053 173 S HN 0.861 nan 8.310 nan 0.000 0.482 174 M N 4.568 124.187 119.600 0.031 0.000 2.055 174 M HA 0.437 4.917 4.480 -0.001 0.000 0.346 174 M C -1.611 174.731 176.300 0.069 0.000 1.074 174 M CA -0.698 54.625 55.300 0.038 0.000 1.009 174 M CB 0.014 32.592 32.600 -0.036 0.000 1.423 174 M HN 0.506 nan 8.290 nan 0.000 0.410 175 I N 6.431 127.062 120.570 0.101 0.000 2.337 175 I HA 0.272 4.441 4.170 -0.001 0.000 0.291 175 I C -0.106 176.025 176.117 0.023 0.000 1.046 175 I CA -0.307 61.018 61.300 0.042 0.000 1.324 175 I CB 0.487 38.479 38.000 -0.015 0.000 1.409 175 I HN 0.743 nan 8.210 nan 0.000 0.494 176 I N 5.146 125.746 120.570 0.051 0.000 2.315 176 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 176 I C 1.043 177.230 176.117 0.116 0.000 1.006 176 I CA 0.025 61.423 61.300 0.164 0.000 1.265 176 I CB 1.406 39.523 38.000 0.195 0.000 1.387 176 I HN 0.868 nan 8.210 nan 0.000 0.475 177 G N 3.960 112.880 108.800 0.201 0.000 2.132 177 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.234 177 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.234 177 G C 0.159 175.055 174.900 -0.006 0.000 0.989 177 G CA -0.143 45.049 45.100 0.153 0.000 0.676 177 G HN 1.165 nan 8.290 nan 0.000 0.522 178 G N -1.371 107.286 108.800 -0.239 0.000 2.430 178 G HA2 0.631 4.590 3.960 -0.001 0.000 0.300 178 G HA3 0.631 4.590 3.960 -0.001 0.000 0.300 178 G C -1.525 173.134 174.900 -0.400 0.000 1.330 178 G CA -0.454 44.379 45.100 -0.445 0.000 0.813 178 G HN 0.793 nan 8.290 nan 0.000 0.487 179 I N 0.920 121.388 120.570 -0.170 0.000 2.498 179 I HA 0.326 4.495 4.170 -0.001 0.000 0.290 179 I C -1.274 175.066 176.117 0.372 0.000 1.032 179 I CA -0.681 60.697 61.300 0.131 0.000 1.073 179 I CB 2.329 40.455 38.000 0.210 0.000 1.251 179 I HN 0.381 nan 8.210 nan 0.000 0.426 180 D N 4.669 125.352 120.400 0.473 0.000 2.329 180 D HA 0.110 4.749 4.640 -0.001 0.000 0.232 180 D C 0.734 177.257 176.300 0.371 0.000 1.088 180 D CA -0.193 54.076 54.000 0.448 0.000 0.835 180 D CB 1.070 42.061 40.800 0.318 0.000 1.078 180 D HN 0.523 nan 8.370 nan 0.000 0.495 181 H N 2.025 121.203 119.070 0.181 0.000 2.518 181 H HA -0.097 4.458 4.556 -0.001 0.000 0.289 181 H C 1.894 177.074 175.328 -0.247 0.000 1.051 181 H CA 1.750 57.775 56.048 -0.037 0.000 1.280 181 H CB 0.427 30.168 29.762 -0.036 0.000 1.380 181 H HN 0.371 nan 8.280 nan 0.000 0.566 182 S N -0.860 114.783 115.700 -0.094 0.000 2.470 182 S HA 0.003 4.472 4.470 -0.001 0.000 0.225 182 S C 1.780 176.253 174.600 -0.211 0.000 1.006 182 S CA 0.215 58.312 58.200 -0.172 0.000 0.934 182 S CB -0.240 62.913 63.200 -0.077 0.000 0.778 182 S HN 0.381 nan 8.310 nan 0.000 0.517 183 L N 1.040 122.112 121.223 -0.252 0.000 2.627 183 L HA 0.287 4.626 4.340 -0.001 0.000 0.233 183 L C 0.277 177.022 176.870 -0.208 0.000 1.144 183 L CA -0.184 54.443 54.840 -0.355 0.000 0.892 183 L CB -0.846 40.744 42.059 -0.782 0.000 1.039 183 L HN 0.581 nan 8.230 nan 0.000 0.442 184 Y N -2.688 117.457 120.300 -0.258 0.000 2.670 184 Y HA 0.660 5.210 4.550 -0.001 0.000 0.334 184 Y C -0.311 175.534 175.900 -0.091 0.000 1.185 184 Y CA -1.606 56.435 58.100 -0.099 0.000 1.053 184 Y CB 0.801 39.280 38.460 0.031 0.000 1.298 184 Y HN -0.082 nan 8.280 nan 0.000 0.459 185 T N -1.196 113.404 114.554 0.077 0.000 2.926 185 T HA 0.780 5.129 4.350 -0.001 0.000 0.289 185 T C 0.533 175.318 174.700 0.141 0.000 1.054 185 T CA -0.267 61.815 62.100 -0.030 0.000 1.015 185 T CB 1.089 69.947 68.868 -0.016 0.000 1.167 185 T HN 2.287 nan 8.240 nan 0.000 0.526 186 G N 1.412 110.253 108.800 0.069 0.000 2.564 186 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.273 186 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.273 186 G C -0.114 174.918 174.900 0.221 0.000 1.242 186 G CA -0.083 45.096 45.100 0.131 0.000 0.951 186 G HN 1.308 nan 8.290 nan 0.000 0.564 187 S N -0.590 115.228 115.700 0.197 0.000 2.608 187 S HA 0.666 5.135 4.470 -0.001 0.000 0.291 187 S C 0.177 174.779 174.600 0.003 0.000 1.146 187 S CA -0.571 57.683 58.200 0.090 0.000 1.043 187 S CB 1.688 64.856 63.200 -0.054 0.000 1.037 187 S HN 0.651 nan 8.310 nan 0.000 0.520 188 L N 2.254 123.360 121.223 -0.195 0.000 2.260 188 L HA 0.375 4.714 4.340 -0.001 0.000 0.289 188 L C -1.298 175.178 176.870 -0.657 0.000 1.057 188 L CA -0.290 54.283 54.840 -0.445 0.000 0.811 188 L CB 0.449 42.198 42.059 -0.517 0.000 1.184 188 L HN 0.665 nan 8.230 nan 0.000 0.429 189 W N 3.356 124.248 121.300 -0.680 0.000 2.478 189 W HA 0.410 5.070 4.660 -0.001 0.000 0.318 189 W C -0.680 175.194 176.519 -1.075 0.000 1.062 189 W CA -0.219 56.565 57.345 -0.936 0.000 1.210 189 W CB 1.018 29.600 29.460 -1.465 0.000 1.325 189 W HN 0.247 nan 8.180 nan 0.000 0.496 190 Y N 1.790 121.896 120.300 -0.324 0.000 2.341 190 Y HA 0.440 4.990 4.550 -0.001 0.000 0.337 190 Y C 0.629 176.690 175.900 0.268 0.000 1.014 190 Y CA -0.648 57.416 58.100 -0.061 0.000 1.111 190 Y CB 2.012 40.424 38.460 -0.080 0.000 1.194 190 Y HN 0.147 nan 8.280 nan 0.000 0.462 191 T N 5.412 120.294 114.554 0.546 0.000 2.859 191 T HA 0.471 4.821 4.350 -0.001 0.000 0.281 191 T C -2.751 172.133 174.700 0.306 0.000 1.005 191 T CA -2.552 59.846 62.100 0.497 0.000 1.025 191 T CB 0.918 70.065 68.868 0.465 0.000 0.977 191 T HN 0.256 nan 8.240 nan 0.000 0.458 192 P HA 0.264 nan 4.420 nan 0.000 0.271 192 P C -0.605 176.801 177.300 0.177 0.000 1.218 192 P CA -0.154 63.051 63.100 0.174 0.000 0.780 192 P CB 0.287 32.070 31.700 0.138 0.000 0.901 193 I N 3.297 123.968 120.570 0.168 0.000 2.308 193 I HA 0.201 4.371 4.170 -0.001 0.000 0.293 193 I C 1.947 178.148 176.117 0.139 0.000 1.078 193 I CA -0.177 61.238 61.300 0.190 0.000 1.292 193 I CB 0.486 38.629 38.000 0.237 0.000 1.423 193 I HN 0.428 nan 8.210 nan 0.000 0.493 194 R N 5.264 125.855 120.500 0.152 0.000 2.105 194 R HA -0.039 4.301 4.340 -0.001 0.000 0.239 194 R C 0.718 177.063 176.300 0.075 0.000 1.135 194 R CA 1.347 57.517 56.100 0.116 0.000 0.967 194 R CB 0.265 30.650 30.300 0.143 0.000 0.861 194 R HN 0.631 nan 8.270 nan 0.000 0.442 195 R N -0.100 120.463 120.500 0.105 0.000 2.561 195 R HA 0.086 4.425 4.340 -0.001 0.000 0.266 195 R C -1.725 174.607 176.300 0.054 0.000 1.091 195 R CA -0.435 55.679 56.100 0.024 0.000 0.927 195 R CB 1.456 31.720 30.300 -0.060 0.000 1.240 195 R HN 0.003 nan 8.270 nan 0.000 0.449 196 E N 5.223 125.285 120.200 -0.229 0.000 1.892 196 E HA 0.090 4.439 4.350 -0.001 0.000 0.271 196 E C -0.167 176.189 176.600 -0.406 0.000 1.146 196 E CA -0.087 55.812 56.400 -0.835 0.000 1.096 196 E CB 0.205 29.032 29.700 -1.455 0.000 1.155 196 E HN 0.512 nan 8.360 nan 0.000 0.458 197 W N 1.323 122.464 121.300 -0.265 0.000 4.467 197 W HA 0.214 4.874 4.660 -0.001 0.000 0.171 197 W C -0.205 176.265 176.519 -0.081 0.000 3.245 197 W CA -0.272 57.002 57.345 -0.118 0.000 1.578 197 W CB -0.739 28.661 29.460 -0.100 0.000 1.993 197 W HN 0.013 nan 8.180 nan 0.000 0.440 198 Y N 0.864 120.787 120.300 -0.627 0.000 2.296 198 Y HA 0.141 4.691 4.550 -0.001 0.000 0.343 198 Y C 0.087 175.904 175.900 -0.138 0.000 1.292 198 Y CA -0.040 57.796 58.100 -0.439 0.000 1.490 198 Y CB -0.107 37.949 38.460 -0.673 0.000 1.359 198 Y HN -0.098 nan 8.280 nan 0.000 0.599 199 Y N 0.841 121.341 120.300 0.332 0.000 2.532 199 Y HA 0.076 4.625 4.550 -0.001 0.000 0.337 199 Y C 0.493 176.552 175.900 0.265 0.000 1.274 199 Y CA -0.333 57.979 58.100 0.354 0.000 1.817 199 Y CB -0.546 38.145 38.460 0.384 0.000 1.769 199 Y HN 0.433 nan 8.280 nan 0.000 0.447 200 E N 2.232 122.646 120.200 0.357 0.000 2.313 200 E HA 0.469 4.818 4.350 -0.001 0.000 0.276 200 E C -0.669 176.097 176.600 0.277 0.000 1.031 200 E CA -0.647 55.944 56.400 0.317 0.000 0.857 200 E CB 0.855 30.825 29.700 0.451 0.000 1.040 200 E HN 0.338 nan 8.360 nan 0.000 0.408 201 V N 1.657 121.706 119.914 0.223 0.000 3.156 201 V HA 0.630 4.749 4.120 -0.001 0.000 0.311 201 V C -0.483 175.699 176.094 0.146 0.000 1.208 201 V CA -1.056 61.354 62.300 0.184 0.000 1.063 201 V CB 1.608 33.538 31.823 0.178 0.000 1.098 201 V HN 0.658 nan 8.190 nan 0.000 0.452 202 I N 1.536 122.171 120.570 0.109 0.000 2.418 202 I HA 0.492 4.662 4.170 -0.001 0.000 0.287 202 I C -0.858 175.278 176.117 0.032 0.000 1.008 202 I CA -0.374 60.981 61.300 0.091 0.000 1.104 202 I CB 1.858 39.915 38.000 0.096 0.000 1.264 202 I HN 0.516 nan 8.210 nan 0.000 0.438 203 I N 6.245 126.844 120.570 0.048 0.000 2.365 203 I HA 0.138 4.308 4.170 -0.001 0.000 0.291 203 I C 1.127 177.293 176.117 0.081 0.000 1.004 203 I CA -0.224 61.073 61.300 -0.005 0.000 1.311 203 I CB 1.784 39.761 38.000 -0.039 0.000 1.401 203 I HN 0.502 nan 8.210 nan 0.000 0.491 204 V N 2.472 122.395 119.914 0.016 0.000 3.635 204 V HA 0.426 4.545 4.120 -0.001 0.000 0.266 204 V C 0.518 176.636 176.094 0.040 0.000 1.316 204 V CA 0.012 62.348 62.300 0.061 0.000 1.060 204 V CB -0.053 31.770 31.823 0.001 0.000 0.820 204 V HN 0.849 nan 8.190 nan 0.000 0.447 205 R N -0.413 119.998 120.500 -0.148 0.000 2.634 205 R HA 0.678 5.018 4.340 -0.001 0.000 0.263 205 R C -2.473 173.571 176.300 -0.427 0.000 1.060 205 R CA -0.349 55.581 56.100 -0.283 0.000 0.898 205 R CB 2.638 32.634 30.300 -0.506 0.000 1.253 205 R HN 0.052 nan 8.270 nan 0.000 0.461 206 V N 2.432 122.068 119.914 -0.463 0.000 2.638 206 V HA 0.482 4.602 4.120 -0.001 0.000 0.306 206 V C -0.885 175.143 176.094 -0.110 0.000 1.052 206 V CA -0.771 61.335 62.300 -0.323 0.000 0.885 206 V CB 2.013 33.540 31.823 -0.493 0.000 0.999 206 V HN 0.776 nan 8.190 nan 0.000 0.424 207 E N 4.312 124.489 120.200 -0.038 0.000 2.266 207 E HA 0.586 4.935 4.350 -0.001 0.000 0.268 207 E C -1.481 175.112 176.600 -0.011 0.000 0.879 207 E CA -0.866 55.529 56.400 -0.007 0.000 0.762 207 E CB 2.697 32.423 29.700 0.043 0.000 1.199 207 E HN 0.398 nan 8.360 nan 0.000 0.422 208 I N 3.026 123.594 120.570 -0.002 0.000 2.354 208 I HA 0.192 4.361 4.170 -0.001 0.000 0.286 208 I C 0.074 176.211 176.117 0.034 0.000 1.007 208 I CA -0.728 60.582 61.300 0.017 0.000 1.167 208 I CB 0.384 38.387 38.000 0.005 0.000 1.320 208 I HN 0.595 nan 8.210 nan 0.000 0.458 209 N N 5.180 123.914 118.700 0.058 0.000 2.727 209 N HA -0.209 4.530 4.740 -0.001 0.000 0.249 209 N C 1.212 176.743 175.510 0.036 0.000 1.048 209 N CA 1.356 54.442 53.050 0.060 0.000 0.714 209 N CB -0.792 37.737 38.487 0.069 0.000 0.959 209 N HN 1.116 nan 8.380 nan 0.000 0.544 210 G N -1.147 107.668 108.800 0.026 0.000 2.205 210 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.261 210 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.261 210 G C -0.039 174.863 174.900 0.003 0.000 0.980 210 G CA 0.624 45.734 45.100 0.017 0.000 0.632 210 G HN 0.670 nan 8.290 nan 0.000 0.533 211 Q N 1.049 120.850 119.800 0.002 0.000 2.314 211 Q HA 0.447 4.786 4.340 -0.001 0.000 0.257 211 Q C -0.014 175.977 176.000 -0.016 0.000 0.975 211 Q CA -0.509 55.289 55.803 -0.009 0.000 0.933 211 Q CB 0.497 29.231 28.738 -0.007 0.000 1.195 211 Q HN 0.335 nan 8.270 nan 0.000 0.426 212 D N 2.934 123.316 120.400 -0.029 0.000 2.423 212 D HA -0.080 4.560 4.640 -0.001 0.000 0.238 212 D C 0.370 176.666 176.300 -0.007 0.000 1.142 212 D CA 0.000 53.979 54.000 -0.036 0.000 0.884 212 D CB 0.903 41.668 40.800 -0.058 0.000 1.199 212 D HN 0.541 nan 8.370 nan 0.000 0.438 213 L N 2.305 123.544 121.223 0.026 0.000 2.446 213 L HA 0.119 4.459 4.340 -0.001 0.000 0.219 213 L C 0.514 177.425 176.870 0.068 0.000 1.116 213 L CA 0.547 55.426 54.840 0.065 0.000 0.844 213 L CB -1.030 41.111 42.059 0.136 0.000 0.970 213 L HN 0.702 nan 8.230 nan 0.000 0.457 214 K N 0.213 120.649 120.400 0.060 0.000 4.868 214 K HA -0.228 4.092 4.320 -0.001 0.000 0.324 214 K C -0.670 175.923 176.600 -0.012 0.000 0.971 214 K CA 0.993 57.287 56.287 0.012 0.000 1.034 214 K CB -0.979 31.515 32.500 -0.010 0.000 1.672 214 K HN 0.300 nan 8.250 nan 0.000 0.426 215 M N 1.704 121.281 119.600 -0.039 0.000 2.471 215 M HA 0.258 4.738 4.480 -0.001 0.000 0.284 215 M C -1.446 174.709 176.300 -0.241 0.000 1.203 215 M CA -0.894 54.313 55.300 -0.156 0.000 0.915 215 M CB 1.489 33.952 32.600 -0.228 0.000 1.734 215 M HN 0.326 nan 8.290 nan 0.000 0.485 216 D N 1.959 122.218 120.400 -0.235 0.000 2.458 216 D HA 0.066 4.706 4.640 -0.001 0.000 0.243 216 D C 1.110 177.188 176.300 -0.369 0.000 1.146 216 D CA -0.125 53.748 54.000 -0.212 0.000 0.877 216 D CB 0.989 41.698 40.800 -0.151 0.000 1.176 216 D HN 0.770 nan 8.370 nan 0.000 0.461 217 c N 3.161 121.620 118.600 -0.235 0.000 2.491 217 c HA 0.150 4.720 4.570 -0.001 0.000 0.277 217 c C 2.051 176.092 174.090 -0.080 0.000 1.455 217 c CA -0.390 55.827 56.329 -0.186 0.000 1.758 217 c CB -0.774 41.810 42.510 0.124 0.000 1.745 217 c HN 0.593 nan 8.230 nan 0.000 0.558 218 K N 1.107 121.464 120.400 -0.072 0.000 2.147 218 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 218 K C 2.145 178.732 176.600 -0.022 0.000 1.049 218 K CA 1.547 57.845 56.287 0.019 0.000 0.936 218 K CB -0.087 32.438 32.500 0.042 0.000 0.722 218 K HN 0.525 nan 8.250 nan 0.000 0.446 219 E N -0.065 120.027 120.200 -0.179 0.000 2.204 219 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 219 E C 1.728 178.314 176.600 -0.024 0.000 0.990 219 E CA 1.274 57.583 56.400 -0.151 0.000 0.821 219 E CB -0.182 29.361 29.700 -0.262 0.000 0.750 219 E HN 0.565 nan 8.360 nan 0.000 0.477 220 Y N 0.624 120.957 120.300 0.055 0.000 2.439 220 Y HA 0.014 4.563 4.550 -0.001 0.000 0.292 220 Y C 1.384 177.322 175.900 0.064 0.000 1.130 220 Y CA 0.257 58.385 58.100 0.047 0.000 1.254 220 Y CB 0.240 38.713 38.460 0.021 0.000 1.000 220 Y HN -0.010 nan 8.280 nan 0.000 0.554 221 N N -0.739 118.100 118.700 0.232 0.000 2.401 221 N HA 0.010 4.750 4.740 -0.001 0.000 0.264 221 N C -1.371 174.265 175.510 0.209 0.000 1.238 221 N CA 0.007 53.178 53.050 0.202 0.000 0.889 221 N CB 0.390 39.004 38.487 0.212 0.000 1.196 221 N HN 0.187 nan 8.380 nan 0.000 0.511 222 Y N 2.534 122.831 120.300 -0.005 0.000 2.345 222 Y HA 0.174 4.724 4.550 -0.001 0.000 0.331 222 Y C 0.745 176.584 175.900 -0.101 0.000 0.959 222 Y CA -1.399 56.611 58.100 -0.150 0.000 1.204 222 Y CB 0.743 39.027 38.460 -0.293 0.000 1.135 222 Y HN 0.019 nan 8.280 nan 0.000 0.477 223 D N 4.120 124.106 120.400 -0.691 0.000 2.340 223 D HA 0.057 4.697 4.640 -0.001 0.000 0.220 223 D C -0.521 175.839 176.300 0.100 0.000 1.039 223 D CA 0.294 54.062 54.000 -0.386 0.000 0.866 223 D CB 0.266 40.868 40.800 -0.331 0.000 0.913 223 D HN 0.650 nan 8.370 nan 0.000 0.523 224 K N -2.063 118.380 120.400 0.073 0.000 2.685 224 K HA 0.449 4.768 4.320 -0.001 0.000 0.290 224 K C -1.685 174.973 176.600 0.097 0.000 1.018 224 K CA -0.846 55.545 56.287 0.172 0.000 0.860 224 K CB 0.856 33.510 32.500 0.257 0.000 1.498 224 K HN -0.181 nan 8.250 nan 0.000 0.390 225 S N 1.245 117.022 115.700 0.128 0.000 2.519 225 S HA 0.663 5.132 4.470 -0.001 0.000 0.309 225 S C -0.467 174.187 174.600 0.091 0.000 1.100 225 S CA -0.864 57.388 58.200 0.086 0.000 1.059 225 S CB 0.515 63.775 63.200 0.099 0.000 1.008 225 S HN 0.567 nan 8.310 nan 0.000 0.478 226 I N -0.425 120.167 120.570 0.038 0.000 2.828 226 I HA 0.753 4.923 4.170 -0.001 0.000 0.302 226 I C -1.243 174.944 176.117 0.117 0.000 1.101 226 I CA -1.207 60.135 61.300 0.070 0.000 1.031 226 I CB 1.831 39.783 38.000 -0.081 0.000 1.231 226 I HN 0.249 nan 8.210 nan 0.000 0.427 227 V N 3.687 123.732 119.914 0.219 0.000 2.348 227 V HA 0.331 4.451 4.120 -0.001 0.000 0.270 227 V C -0.789 175.470 176.094 0.274 0.000 1.037 227 V CA 0.181 62.627 62.300 0.243 0.000 0.872 227 V CB 0.709 32.678 31.823 0.243 0.000 1.002 227 V HN 0.780 nan 8.190 nan 0.000 0.464 228 D N 3.089 123.601 120.400 0.186 0.000 2.346 228 D HA 0.197 4.836 4.640 -0.001 0.000 0.255 228 D C 1.214 177.576 176.300 0.103 0.000 1.276 228 D CA 0.032 54.114 54.000 0.137 0.000 0.941 228 D CB 1.562 42.401 40.800 0.066 0.000 1.199 228 D HN 0.440 nan 8.370 nan 0.000 0.537 229 S N 1.333 117.087 115.700 0.091 0.000 2.465 229 S HA -0.086 4.384 4.470 -0.001 0.000 0.241 229 S C 1.842 176.475 174.600 0.055 0.000 1.000 229 S CA 0.855 59.096 58.200 0.069 0.000 0.964 229 S CB -0.156 63.048 63.200 0.006 0.000 0.763 229 S HN 0.420 nan 8.310 nan 0.000 0.512 230 G N 0.287 109.095 108.800 0.013 0.000 2.985 230 G HA2 0.294 4.254 3.960 -0.001 0.000 0.209 230 G HA3 0.294 4.254 3.960 -0.001 0.000 0.209 230 G C 0.092 174.986 174.900 -0.010 0.000 1.165 230 G CA -0.006 45.077 45.100 -0.029 0.000 0.776 230 G HN 0.488 nan 8.290 nan 0.000 0.541 231 T N 0.102 114.669 114.554 0.022 0.000 2.797 231 T HA 0.358 4.708 4.350 -0.001 0.000 0.279 231 T C 1.345 176.072 174.700 0.044 0.000 0.991 231 T CA -0.364 61.748 62.100 0.019 0.000 0.979 231 T CB 1.970 70.843 68.868 0.008 0.000 0.943 231 T HN -0.040 nan 8.240 nan 0.000 0.444 232 T N 3.129 117.702 114.554 0.032 0.000 2.701 232 T HA -0.028 4.322 4.350 -0.001 0.000 0.263 232 T C 1.097 175.823 174.700 0.042 0.000 1.040 232 T CA 1.065 63.190 62.100 0.041 0.000 1.147 232 T CB -0.085 68.796 68.868 0.021 0.000 0.865 232 T HN 0.401 nan 8.240 nan 0.000 0.426 233 N N 0.889 119.599 118.700 0.017 0.000 2.434 233 N HA 0.417 5.157 4.740 -0.001 0.000 0.266 233 N C -0.811 174.703 175.510 0.007 0.000 1.223 233 N CA -0.775 52.274 53.050 -0.001 0.000 0.972 233 N CB 0.405 38.871 38.487 -0.035 0.000 1.207 233 N HN 0.086 nan 8.380 nan 0.000 0.525 234 L N 0.959 122.179 121.223 -0.005 0.000 2.281 234 L HA 0.358 4.697 4.340 -0.001 0.000 0.285 234 L C -0.358 176.505 176.870 -0.013 0.000 1.074 234 L CA -0.004 54.838 54.840 0.003 0.000 0.817 234 L CB 0.015 42.078 42.059 0.006 0.000 1.168 234 L HN 0.370 nan 8.230 nan 0.000 0.434 235 R N 6.014 126.507 120.500 -0.011 0.000 2.445 235 R HA 0.710 5.050 4.340 -0.001 0.000 0.308 235 R C -1.287 175.015 176.300 0.003 0.000 0.961 235 R CA -0.759 55.324 56.100 -0.029 0.000 0.862 235 R CB 1.536 31.802 30.300 -0.057 0.000 1.144 235 R HN 0.612 nan 8.270 nan 0.000 0.447 236 L N 3.623 124.866 121.223 0.034 0.000 2.354 236 L HA 0.541 4.880 4.340 -0.001 0.000 0.269 236 L C -2.302 174.613 176.870 0.075 0.000 1.005 236 L CA -2.624 52.273 54.840 0.096 0.000 0.819 236 L CB 2.319 44.502 42.059 0.207 0.000 1.311 236 L HN 0.285 nan 8.230 nan 0.000 0.423 237 P HA -0.000 nan 4.420 nan 0.000 0.270 237 P C 0.126 177.500 177.300 0.123 0.000 1.227 237 P CA -0.202 62.938 63.100 0.066 0.000 0.788 237 P CB 0.718 32.474 31.700 0.092 0.000 0.926 238 K N 1.397 121.856 120.400 0.098 0.000 2.002 238 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 238 K C 1.861 178.562 176.600 0.169 0.000 1.048 238 K CA 1.854 58.222 56.287 0.135 0.000 0.930 238 K CB -0.260 32.293 32.500 0.088 0.000 0.714 238 K HN 0.107 nan 8.250 nan 0.000 0.438 239 K N 0.177 120.648 120.400 0.118 0.000 2.147 239 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 239 K C 1.616 178.273 176.600 0.095 0.000 1.049 239 K CA 1.249 57.585 56.287 0.082 0.000 0.936 239 K CB 0.103 32.626 32.500 0.038 0.000 0.722 239 K HN 0.042 nan 8.250 nan 0.000 0.446 240 V N 0.377 120.373 119.914 0.138 0.000 2.649 240 V HA -0.082 4.037 4.120 -0.001 0.000 0.248 240 V C 1.868 178.067 176.094 0.175 0.000 1.054 240 V CA 1.265 63.666 62.300 0.169 0.000 1.073 240 V CB -0.593 31.368 31.823 0.230 0.000 0.699 240 V HN 0.263 nan 8.190 nan 0.000 0.463 241 F N 1.657 121.642 119.950 0.057 0.000 2.084 241 F HA -0.123 4.403 4.527 -0.001 0.000 0.296 241 F C 2.363 178.192 175.800 0.047 0.000 1.111 241 F CA 2.031 60.063 58.000 0.054 0.000 1.224 241 F CB -0.254 38.779 39.000 0.055 0.000 0.991 241 F HN 0.159 nan 8.300 nan 0.000 0.471 242 E N 0.340 120.564 120.200 0.040 0.000 2.049 242 E HA -0.259 4.090 4.350 -0.001 0.000 0.198 242 E C 2.343 178.850 176.600 -0.156 0.000 1.007 242 E CA 1.309 57.656 56.400 -0.088 0.000 0.809 242 E CB -0.570 29.156 29.700 0.044 0.000 0.749 242 E HN 0.495 nan 8.360 nan 0.000 0.450 243 A N 1.284 124.061 122.820 -0.072 0.000 1.972 243 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 243 A C 2.339 179.860 177.584 -0.105 0.000 1.169 243 A CA 1.732 53.728 52.037 -0.068 0.000 0.635 243 A CB -0.575 18.419 19.000 -0.010 0.000 0.810 243 A HN 0.306 nan 8.150 nan 0.000 0.446 244 A N -0.593 122.152 122.820 -0.125 0.000 1.873 244 A HA 0.036 4.356 4.320 -0.001 0.000 0.215 244 A C 2.220 179.665 177.584 -0.231 0.000 1.186 244 A CA 1.679 53.632 52.037 -0.140 0.000 0.616 244 A CB -0.937 18.003 19.000 -0.100 0.000 0.823 244 A HN 0.378 nan 8.150 nan 0.000 0.442 245 V N 0.457 120.130 119.914 -0.401 0.000 2.343 245 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 245 V C 2.527 178.325 176.094 -0.493 0.000 1.051 245 V CA 2.448 64.445 62.300 -0.505 0.000 1.036 245 V CB -0.755 30.675 31.823 -0.655 0.000 0.654 245 V HN 0.717 nan 8.190 nan 0.000 0.451 246 K N 0.188 120.378 120.400 -0.350 0.000 2.034 246 K HA -0.274 4.046 4.320 -0.001 0.000 0.214 246 K C 2.477 178.943 176.600 -0.223 0.000 1.051 246 K CA 2.203 58.332 56.287 -0.264 0.000 0.931 246 K CB -0.479 31.920 32.500 -0.168 0.000 0.715 246 K HN 0.387 nan 8.250 nan 0.000 0.446 247 S N -0.085 115.514 115.700 -0.169 0.000 2.402 247 S HA -0.069 4.400 4.470 -0.001 0.000 0.229 247 S C 1.887 176.429 174.600 -0.097 0.000 1.021 247 S CA 1.145 59.280 58.200 -0.108 0.000 0.974 247 S CB -0.258 62.900 63.200 -0.071 0.000 0.800 247 S HN 0.366 nan 8.310 nan 0.000 0.484 248 I N 1.043 121.531 120.570 -0.137 0.000 2.233 248 I HA -0.139 4.030 4.170 -0.001 0.000 0.243 248 I C 2.604 178.668 176.117 -0.089 0.000 1.093 248 I CA 1.067 62.336 61.300 -0.052 0.000 1.380 248 I CB -0.292 37.701 38.000 -0.012 0.000 1.067 248 I HN 0.221 nan 8.210 nan 0.000 0.413 249 K N 0.970 121.136 120.400 -0.389 0.000 2.034 249 K HA -0.267 4.052 4.320 -0.001 0.000 0.214 249 K C 2.262 178.811 176.600 -0.086 0.000 1.051 249 K CA 1.943 58.043 56.287 -0.310 0.000 0.931 249 K CB -0.430 31.786 32.500 -0.474 0.000 0.715 249 K HN 0.349 nan 8.250 nan 0.000 0.446 250 A N 1.235 123.991 122.820 -0.106 0.000 1.908 250 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 250 A C 2.324 179.891 177.584 -0.028 0.000 1.181 250 A CA 2.136 54.136 52.037 -0.062 0.000 0.627 250 A CB -0.671 18.291 19.000 -0.064 0.000 0.818 250 A HN 0.411 nan 8.150 nan 0.000 0.445 251 A N -0.210 122.608 122.820 -0.005 0.000 2.016 251 A HA 0.074 4.394 4.320 -0.001 0.000 0.217 251 A C 2.111 179.705 177.584 0.015 0.000 1.162 251 A CA 1.710 53.759 52.037 0.020 0.000 0.662 251 A CB -0.554 18.480 19.000 0.057 0.000 0.812 251 A HN 0.993 nan 8.150 nan 0.000 0.450 252 S N 0.000 115.722 115.700 0.036 0.000 2.614 252 S HA 0.075 4.545 4.470 -0.001 0.000 0.230 252 S C 1.288 175.859 174.600 -0.047 0.000 0.952 252 S CA 0.540 58.720 58.200 -0.033 0.000 0.949 252 S CB -0.426 62.805 63.200 0.052 0.000 0.786 252 S HN 0.697 nan 8.310 nan 0.000 0.478 253 S N 1.555 117.228 115.700 -0.044 0.000 2.555 253 S HA -0.121 4.348 4.470 -0.001 0.000 0.230 253 S C 1.842 176.376 174.600 -0.110 0.000 0.978 253 S CA 0.898 59.055 58.200 -0.071 0.000 0.934 253 S CB -1.276 61.892 63.200 -0.053 0.000 0.766 253 S HN 0.739 nan 8.310 nan 0.000 0.533 254 T N -0.533 113.955 114.554 -0.111 0.000 2.881 254 T HA 0.014 4.364 4.350 -0.001 0.000 0.270 254 T C 0.468 175.081 174.700 -0.144 0.000 1.068 254 T CA 0.760 62.795 62.100 -0.108 0.000 1.131 254 T CB -0.426 68.386 68.868 -0.092 0.000 0.871 254 T HN 0.614 nan 8.240 nan 0.000 0.479 255 E N 0.521 120.583 120.200 -0.230 0.000 2.238 255 E HA 0.518 4.867 4.350 -0.001 0.000 0.267 255 E C -0.934 175.238 176.600 -0.713 0.000 0.887 255 E CA -1.124 55.043 56.400 -0.389 0.000 0.769 255 E CB 1.405 30.922 29.700 -0.306 0.000 1.187 255 E HN -0.015 nan 8.360 nan 0.000 0.416 256 K N 2.159 122.159 120.400 -0.666 0.000 2.221 256 K HA 0.510 4.829 4.320 -0.001 0.000 0.258 256 K C -0.930 175.264 176.600 -0.676 0.000 0.944 256 K CA -0.452 55.496 56.287 -0.565 0.000 0.823 256 K CB 0.880 33.254 32.500 -0.210 0.000 1.113 256 K HN 0.382 nan 8.250 nan 0.000 0.431 257 F N 2.378 122.360 119.950 0.052 0.000 2.538 257 F HA 0.460 4.986 4.527 -0.001 0.000 0.325 257 F C -1.553 174.263 175.800 0.025 0.000 1.066 257 F CA -2.114 55.816 58.000 -0.117 0.000 0.946 257 F CB 1.054 39.751 39.000 -0.505 0.000 1.199 257 F HN 0.344 nan 8.300 nan 0.000 0.473 258 P HA 0.099 nan 4.420 nan 0.000 0.272 258 P C -0.151 177.302 177.300 0.255 0.000 1.240 258 P CA -0.192 63.011 63.100 0.171 0.000 0.791 258 P CB 0.977 32.740 31.700 0.105 0.000 0.978 259 D N 1.120 121.670 120.400 0.251 0.000 2.149 259 D HA -0.127 4.513 4.640 -0.001 0.000 0.198 259 D C 2.112 178.576 176.300 0.274 0.000 0.990 259 D CA 1.918 56.099 54.000 0.301 0.000 0.839 259 D CB -0.842 40.080 40.800 0.204 0.000 0.948 259 D HN 0.633 nan 8.370 nan 0.000 0.460 260 G N 0.288 109.204 108.800 0.194 0.000 2.422 260 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 260 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 260 G C 1.469 176.460 174.900 0.151 0.000 1.146 260 G CA 0.432 45.626 45.100 0.157 0.000 0.769 260 G HN 0.265 nan 8.290 nan 0.000 0.547 261 F N 0.615 120.539 119.950 -0.043 0.000 2.065 261 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 261 F C 2.350 178.065 175.800 -0.142 0.000 1.112 261 F CA 1.697 59.583 58.000 -0.190 0.000 1.212 261 F CB -0.435 38.291 39.000 -0.458 0.000 0.975 261 F HN 0.249 nan 8.300 nan 0.000 0.476 262 W N 0.444 121.722 121.300 -0.037 0.000 2.421 262 W HA -0.056 4.603 4.660 -0.001 0.000 0.270 262 W C 1.693 178.292 176.519 0.133 0.000 1.233 262 W CA 0.361 57.584 57.345 -0.204 0.000 1.226 262 W CB -0.442 28.980 29.460 -0.063 0.000 1.121 262 W HN 0.003 nan 8.180 nan 0.000 0.579 263 L N 0.626 122.049 121.223 0.333 0.000 2.627 263 L HA 0.293 4.632 4.340 -0.001 0.000 0.232 263 L C 1.719 178.708 176.870 0.198 0.000 1.150 263 L CA 0.451 55.469 54.840 0.296 0.000 0.917 263 L CB -0.966 41.223 42.059 0.217 0.000 1.104 263 L HN 0.207 nan 8.230 nan 0.000 0.445 264 G N 0.477 109.375 108.800 0.164 0.000 2.179 264 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 264 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 264 G C 0.676 175.608 174.900 0.054 0.000 1.010 264 G CA 0.699 45.850 45.100 0.085 0.000 0.736 264 G HN 0.564 nan 8.290 nan 0.000 0.513 265 E N -1.173 119.064 120.200 0.063 0.000 2.290 265 E HA 0.123 4.473 4.350 -0.001 0.000 0.197 265 E C 1.126 177.763 176.600 0.062 0.000 0.948 265 E CA 0.206 56.643 56.400 0.062 0.000 0.895 265 E CB 0.474 30.218 29.700 0.074 0.000 0.865 265 E HN 0.571 nan 8.360 nan 0.000 0.486 266 Q N 0.868 120.719 119.800 0.084 0.000 2.394 266 Q HA 0.390 4.730 4.340 -0.001 0.000 0.273 266 Q C -1.043 175.041 176.000 0.140 0.000 1.089 266 Q CA -0.527 55.330 55.803 0.091 0.000 0.812 266 Q CB 1.809 30.600 28.738 0.088 0.000 1.353 266 Q HN 0.059 nan 8.270 nan 0.000 0.438 267 L N 1.673 122.942 121.223 0.076 0.000 2.453 267 L HA 0.479 4.818 4.340 -0.001 0.000 0.261 267 L C -0.401 176.450 176.870 -0.031 0.000 1.179 267 L CA -0.595 54.282 54.840 0.062 0.000 0.813 267 L CB 1.064 43.120 42.059 -0.005 0.000 1.110 267 L HN 0.339 nan 8.230 nan 0.000 0.466 268 V N 0.638 120.480 119.914 -0.120 0.000 2.638 268 V HA 0.409 4.529 4.120 -0.001 0.000 0.306 268 V C -0.674 175.104 176.094 -0.528 0.000 1.052 268 V CA -0.505 61.511 62.300 -0.473 0.000 0.885 268 V CB 2.045 33.287 31.823 -0.968 0.000 0.999 268 V HN 0.876 nan 8.190 nan 0.000 0.424 269 c N 4.162 122.326 118.600 -0.726 0.000 2.563 269 c HA 0.749 5.319 4.570 -0.001 0.000 0.314 269 c C -0.838 172.823 174.090 -0.714 0.000 1.199 269 c CA -0.942 55.096 56.329 -0.486 0.000 1.564 269 c CB 1.587 43.945 42.510 -0.254 0.000 2.173 269 c HN 0.880 nan 8.230 nan 0.000 0.485 270 W N 0.596 121.911 121.300 0.026 0.000 2.962 270 W HA 0.402 5.061 4.660 -0.001 0.000 0.341 270 W C -0.355 176.171 176.519 0.012 0.000 1.155 270 W CA -0.565 56.785 57.345 0.009 0.000 1.165 270 W CB 0.930 30.381 29.460 -0.016 0.000 1.435 270 W HN 0.672 nan 8.180 nan 0.000 0.546 271 Q N 0.874 120.812 119.800 0.230 0.000 2.414 271 Q HA 0.200 4.540 4.340 -0.001 0.000 0.288 271 Q C 0.491 176.577 176.000 0.143 0.000 1.086 271 Q CA 0.216 56.102 55.803 0.139 0.000 0.943 271 Q CB 0.432 29.233 28.738 0.106 0.000 1.282 271 Q HN 0.426 nan 8.270 nan 0.000 0.438 272 A N 1.557 124.437 122.820 0.100 0.000 2.591 272 A HA 0.233 4.553 4.320 -0.001 0.000 0.244 272 A C 1.282 178.925 177.584 0.098 0.000 1.031 272 A CA 0.780 52.873 52.037 0.095 0.000 0.767 272 A CB -0.930 18.108 19.000 0.065 0.000 0.942 272 A HN 1.082 nan 8.150 nan 0.000 0.514 273 G N 1.999 110.870 108.800 0.118 0.000 2.166 273 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 273 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 273 G C 0.790 175.731 174.900 0.069 0.000 0.986 273 G CA 1.561 46.727 45.100 0.110 0.000 0.683 273 G HN 2.143 nan 8.290 nan 0.000 0.527 274 T N -2.417 112.164 114.554 0.046 0.000 3.054 274 T HA 0.341 4.691 4.350 -0.001 0.000 0.255 274 T C 1.007 175.553 174.700 -0.256 0.000 1.035 274 T CA 0.843 62.925 62.100 -0.030 0.000 0.941 274 T CB 0.208 69.105 68.868 0.049 0.000 1.026 274 T HN 0.479 nan 8.240 nan 0.000 0.533 275 T N 5.750 120.098 114.554 -0.344 0.000 2.800 275 T HA 0.122 4.471 4.350 -0.001 0.000 0.283 275 T C -2.189 171.858 174.700 -1.089 0.000 0.999 275 T CA -0.501 61.020 62.100 -0.966 0.000 1.176 275 T CB 0.380 68.513 68.868 -1.225 0.000 0.973 275 T HN 0.262 nan 8.240 nan 0.000 0.519 276 P HA 0.158 nan 4.420 nan 0.000 0.214 276 P C 0.240 177.353 177.300 -0.312 0.000 1.826 276 P CA -0.518 62.213 63.100 -0.614 0.000 0.977 276 P CB -0.278 31.075 31.700 -0.579 0.000 1.930 277 W N 2.187 123.426 121.300 -0.103 0.000 2.305 277 W HA -0.271 4.390 4.660 0.000 0.000 0.308 277 W C 2.023 178.631 176.519 0.148 0.000 1.226 277 W CA 1.661 59.024 57.345 0.031 0.000 1.253 277 W CB -1.574 27.866 29.460 -0.033 0.000 1.146 277 W HN 0.315 nan 8.180 nan 0.000 0.507 278 N N 1.439 120.307 118.700 0.279 0.000 2.520 278 N HA -0.153 4.586 4.740 -0.001 0.000 0.185 278 N C 1.462 177.036 175.510 0.107 0.000 1.068 278 N CA 1.488 54.646 53.050 0.181 0.000 0.911 278 N CB -0.801 37.745 38.487 0.100 0.000 0.961 278 N HN 0.432 nan 8.380 nan 0.000 0.446 279 I N -3.771 116.821 120.570 0.036 0.000 3.226 279 I HA 0.239 4.408 4.170 -0.001 0.000 0.277 279 I C -0.447 175.615 176.117 -0.091 0.000 1.243 279 I CA -0.203 61.038 61.300 -0.099 0.000 1.459 279 I CB -0.122 37.723 38.000 -0.259 0.000 1.093 279 I HN -0.161 nan 8.210 nan 0.000 0.453 280 F N 3.980 124.044 119.950 0.189 0.000 2.394 280 F HA 0.517 5.043 4.527 -0.001 0.000 0.340 280 F C -1.921 174.056 175.800 0.295 0.000 1.105 280 F CA -2.657 55.525 58.000 0.303 0.000 1.124 280 F CB 0.283 39.498 39.000 0.358 0.000 1.145 280 F HN -0.117 nan 8.300 nan 0.000 0.505 281 P HA 0.090 nan 4.420 nan 0.000 0.274 281 P C -0.552 176.980 177.300 0.386 0.000 1.246 281 P CA -0.216 63.081 63.100 0.329 0.000 0.795 281 P CB 1.443 33.279 31.700 0.227 0.000 1.006 282 V N 2.019 122.086 119.914 0.256 0.000 2.686 282 V HA 0.261 4.380 4.120 -0.001 0.000 0.295 282 V C 0.353 176.550 176.094 0.172 0.000 1.057 282 V CA -0.506 61.933 62.300 0.231 0.000 1.012 282 V CB 0.440 32.351 31.823 0.147 0.000 1.006 282 V HN 0.283 nan 8.190 nan 0.000 0.477 283 I N 4.237 124.904 120.570 0.162 0.000 2.433 283 I HA 0.444 4.613 4.170 -0.001 0.000 0.292 283 I C -0.205 175.919 176.117 0.012 0.000 1.001 283 I CA -0.106 61.230 61.300 0.059 0.000 1.119 283 I CB 1.953 39.963 38.000 0.015 0.000 1.289 283 I HN 0.426 nan 8.210 nan 0.000 0.438 284 S N 6.687 122.355 115.700 -0.053 0.000 2.552 284 S HA 0.630 5.100 4.470 -0.001 0.000 0.314 284 S C -0.513 173.968 174.600 -0.198 0.000 1.099 284 S CA -0.581 57.526 58.200 -0.155 0.000 1.070 284 S CB 1.195 64.271 63.200 -0.207 0.000 0.998 284 S HN 0.347 nan 8.310 nan 0.000 0.474 285 L N 3.855 124.908 121.223 -0.283 0.000 2.296 285 L HA 0.537 4.876 4.340 -0.001 0.000 0.286 285 L C -1.153 175.467 176.870 -0.418 0.000 1.023 285 L CA -0.812 53.849 54.840 -0.298 0.000 0.812 285 L CB 0.624 42.505 42.059 -0.296 0.000 1.223 285 L HN 0.574 nan 8.230 nan 0.000 0.421 286 Y N 3.633 123.683 120.300 -0.415 0.000 2.308 286 Y HA 0.586 5.135 4.550 -0.001 0.000 0.329 286 Y C 0.091 175.706 175.900 -0.475 0.000 1.111 286 Y CA -0.445 57.385 58.100 -0.449 0.000 1.179 286 Y CB 1.198 39.436 38.460 -0.370 0.000 1.201 286 Y HN 0.340 nan 8.280 nan 0.000 0.483 287 L N 3.545 124.432 121.223 -0.559 0.000 2.354 287 L HA 0.493 4.833 4.340 -0.001 0.000 0.269 287 L C -0.161 176.486 176.870 -0.372 0.000 1.005 287 L CA -1.179 53.346 54.840 -0.526 0.000 0.819 287 L CB 2.014 43.611 42.059 -0.770 0.000 1.311 287 L HN 0.605 nan 8.230 nan 0.000 0.423 288 M N 1.312 120.847 119.600 -0.108 0.000 2.248 288 M HA 0.145 4.625 4.480 -0.001 0.000 0.343 288 M C 0.581 176.986 176.300 0.175 0.000 1.243 288 M CA 0.498 55.824 55.300 0.042 0.000 1.025 288 M CB 0.637 33.285 32.600 0.081 0.000 1.759 288 M HN 0.769 nan 8.290 nan 0.000 0.452 289 G N 2.881 111.835 108.800 0.258 0.000 2.532 289 G HA2 0.223 4.183 3.960 -0.001 0.000 0.291 289 G HA3 0.223 4.183 3.960 -0.001 0.000 0.291 289 G C 0.246 175.312 174.900 0.278 0.000 1.349 289 G CA -0.411 44.929 45.100 0.400 0.000 1.038 289 G HN 0.795 nan 8.290 nan 0.000 0.518 290 E N -1.121 119.234 120.200 0.258 0.000 2.112 290 E HA -0.014 4.335 4.350 -0.001 0.000 0.190 290 E C 1.245 177.922 176.600 0.129 0.000 0.979 290 E CA 0.291 56.788 56.400 0.162 0.000 0.814 290 E CB -0.332 29.439 29.700 0.118 0.000 0.762 290 E HN 0.121 nan 8.360 nan 0.000 0.460 291 V N 2.920 122.923 119.914 0.147 0.000 2.686 291 V HA 0.047 4.167 4.120 -0.001 0.000 0.295 291 V C 0.476 176.636 176.094 0.110 0.000 1.055 291 V CA -0.201 62.168 62.300 0.116 0.000 1.050 291 V CB 1.154 33.051 31.823 0.124 0.000 0.984 291 V HN 0.090 nan 8.190 nan 0.000 0.482 292 T N 5.255 119.858 114.554 0.081 0.000 2.928 292 T HA 0.065 4.415 4.350 -0.001 0.000 0.305 292 T C 0.780 175.524 174.700 0.074 0.000 1.035 292 T CA -0.006 62.136 62.100 0.071 0.000 1.145 292 T CB -0.177 68.722 68.868 0.052 0.000 0.963 292 T HN 0.866 nan 8.240 nan 0.000 0.545 293 N N 1.152 119.894 118.700 0.070 0.000 2.725 293 N HA -0.177 4.563 4.740 -0.001 0.000 0.249 293 N C -0.433 175.132 175.510 0.091 0.000 1.103 293 N CA 0.794 53.885 53.050 0.068 0.000 0.707 293 N CB -1.057 37.463 38.487 0.055 0.000 1.043 293 N HN 0.753 nan 8.380 nan 0.000 0.553 294 Q N -0.087 119.784 119.800 0.118 0.000 2.285 294 Q HA 0.503 4.843 4.340 -0.001 0.000 0.269 294 Q C -0.595 175.518 176.000 0.188 0.000 1.030 294 Q CA -0.462 55.434 55.803 0.155 0.000 0.788 294 Q CB 2.025 30.872 28.738 0.181 0.000 1.266 294 Q HN 0.361 nan 8.270 nan 0.000 0.438 295 S N 1.683 117.504 115.700 0.201 0.000 2.638 295 S HA 0.866 5.336 4.470 -0.001 0.000 0.302 295 S C -0.731 174.024 174.600 0.258 0.000 1.096 295 S CA -0.667 57.650 58.200 0.194 0.000 0.953 295 S CB 1.203 64.485 63.200 0.137 0.000 1.107 295 S HN 0.485 nan 8.310 nan 0.000 0.503 296 F N -0.833 119.134 119.950 0.028 0.000 2.603 296 F HA 0.890 5.417 4.527 -0.001 0.000 0.317 296 F C -0.474 175.206 175.800 -0.200 0.000 1.066 296 F CA -1.345 56.529 58.000 -0.209 0.000 0.941 296 F CB 1.430 40.041 39.000 -0.647 0.000 1.291 296 F HN 0.891 nan 8.300 nan 0.000 0.472 297 R N 2.773 123.143 120.500 -0.216 0.000 2.711 297 R HA 0.809 5.148 4.340 -0.001 0.000 0.284 297 R C -1.209 174.842 176.300 -0.416 0.000 0.968 297 R CA -0.930 54.765 56.100 -0.675 0.000 0.924 297 R CB 2.179 31.601 30.300 -1.465 0.000 1.162 297 R HN 0.984 nan 8.270 nan 0.000 0.465 298 I N -0.415 119.837 120.570 -0.529 0.000 2.404 298 I HA 0.513 4.683 4.170 -0.001 0.000 0.293 298 I C -1.154 174.818 176.117 -0.242 0.000 0.992 298 I CA -0.623 60.370 61.300 -0.512 0.000 1.149 298 I CB 2.403 39.737 38.000 -1.109 0.000 1.315 298 I HN 0.572 nan 8.210 nan 0.000 0.446 299 T N 7.861 122.430 114.554 0.024 0.000 2.792 299 T HA 0.604 4.953 4.350 -0.001 0.000 0.280 299 T C -0.027 174.800 174.700 0.212 0.000 0.990 299 T CA -0.435 61.705 62.100 0.066 0.000 0.960 299 T CB 1.356 70.230 68.868 0.011 0.000 0.939 299 T HN 0.635 nan 8.240 nan 0.000 0.439 300 I N 0.749 121.426 120.570 0.177 0.000 2.822 300 I HA 0.723 4.893 4.170 -0.001 0.000 0.312 300 I C -0.738 175.469 176.117 0.150 0.000 1.011 300 I CA -1.376 60.000 61.300 0.127 0.000 1.105 300 I CB 1.131 39.228 38.000 0.162 0.000 1.291 300 I HN 0.390 nan 8.210 nan 0.000 0.474 301 L N 2.342 123.607 121.223 0.071 0.000 2.365 301 L HA 0.504 4.843 4.340 -0.001 0.000 0.267 301 L C -1.492 175.279 176.870 -0.165 0.000 1.033 301 L CA -1.697 53.163 54.840 0.034 0.000 0.802 301 L CB 1.235 43.261 42.059 -0.054 0.000 1.267 301 L HN 0.432 nan 8.230 nan 0.000 0.457 302 P HA -0.163 nan 4.420 nan 0.000 0.220 302 P C 0.908 177.876 177.300 -0.553 0.000 1.148 302 P CA 1.154 63.677 63.100 -0.962 0.000 0.803 302 P CB 0.254 31.759 31.700 -0.327 0.000 0.782 303 Q N -0.358 119.151 119.800 -0.485 0.000 2.297 303 Q HA -0.182 4.157 4.340 -0.001 0.000 0.208 303 Q C 2.248 178.110 176.000 -0.229 0.000 0.981 303 Q CA 1.578 57.060 55.803 -0.534 0.000 0.876 303 Q CB -0.636 27.692 28.738 -0.683 0.000 0.921 303 Q HN 0.320 nan 8.270 nan 0.000 0.446 304 Q N -1.537 118.148 119.800 -0.190 0.000 2.165 304 Q HA -0.042 4.298 4.340 -0.001 0.000 0.197 304 Q C 1.097 177.110 176.000 0.022 0.000 0.952 304 Q CA 1.037 56.810 55.803 -0.050 0.000 0.848 304 Q CB 0.041 28.774 28.738 -0.008 0.000 0.931 304 Q HN 0.718 nan 8.270 nan 0.000 0.470 305 Y N -1.740 118.580 120.300 0.034 0.000 2.468 305 Y HA 0.453 5.003 4.550 -0.001 0.000 0.268 305 Y C -0.317 175.603 175.900 0.033 0.000 1.177 305 Y CA -0.435 57.665 58.100 0.000 0.000 1.265 305 Y CB 0.007 38.453 38.460 -0.023 0.000 1.103 305 Y HN -0.186 nan 8.280 nan 0.000 0.522 306 L N 2.945 124.147 121.223 -0.034 0.000 2.301 306 L HA 0.463 4.802 4.340 -0.001 0.000 0.278 306 L C -0.011 177.018 176.870 0.265 0.000 1.022 306 L CA -0.579 54.335 54.840 0.124 0.000 0.854 306 L CB 1.225 43.255 42.059 -0.048 0.000 1.226 306 L HN 0.101 nan 8.230 nan 0.000 0.429 307 R N 3.856 124.505 120.500 0.247 0.000 2.308 307 R HA 0.384 4.724 4.340 -0.001 0.000 0.305 307 R C -2.367 174.080 176.300 0.245 0.000 1.053 307 R CA -1.569 54.660 56.100 0.213 0.000 0.957 307 R CB 1.433 31.800 30.300 0.113 0.000 1.022 307 R HN 0.205 nan 8.270 nan 0.000 0.461 308 P HA 0.043 nan 4.420 nan 0.000 0.269 308 P C -1.084 176.174 177.300 -0.071 0.000 1.215 308 P CA -0.168 62.891 63.100 -0.069 0.000 0.780 308 P CB 0.744 32.424 31.700 -0.033 0.000 0.898 309 V N 1.341 121.168 119.914 -0.144 0.000 2.888 309 V HA 0.350 4.470 4.120 -0.001 0.000 0.309 309 V C -0.099 175.938 176.094 -0.095 0.000 1.114 309 V CA -0.706 61.542 62.300 -0.086 0.000 0.940 309 V CB 1.290 33.079 31.823 -0.057 0.000 1.021 309 V HN 0.932 nan 8.190 nan 0.000 0.426 317 D N -1.005 119.392 120.400 -0.005 0.000 2.913 317 D HA 0.332 4.972 4.640 -0.001 0.000 0.293 317 D C -1.970 174.325 176.300 -0.008 0.000 1.238 317 D CA -0.310 53.692 54.000 0.003 0.000 0.738 317 D CB 0.937 41.727 40.800 -0.017 0.000 1.254 317 D HN 0.163 nan 8.370 nan 0.000 0.429 318 D N 0.423 120.838 120.400 0.024 0.000 2.462 318 D HA 0.466 5.106 4.640 -0.001 0.000 0.245 318 D C -0.639 175.590 176.300 -0.119 0.000 1.122 318 D CA 0.002 53.979 54.000 -0.037 0.000 0.864 318 D CB 0.684 41.592 40.800 0.180 0.000 1.098 318 D HN 0.218 nan 8.370 nan 0.000 0.541 319 c N 2.185 120.556 118.600 -0.382 0.000 2.595 319 c HA 0.711 5.281 4.570 -0.001 0.000 0.338 319 c C -0.803 172.946 174.090 -0.569 0.000 1.219 319 c CA -0.714 55.437 56.329 -0.297 0.000 1.811 319 c CB 0.497 42.910 42.510 -0.161 0.000 2.313 319 c HN 0.532 nan 8.230 nan 0.000 0.499 320 Y N 0.084 120.408 120.300 0.040 0.000 2.519 320 Y HA 0.495 5.045 4.550 -0.001 0.000 0.336 320 Y C -0.236 175.752 175.900 0.147 0.000 1.089 320 Y CA -0.763 57.398 58.100 0.102 0.000 1.025 320 Y CB 1.339 39.881 38.460 0.137 0.000 1.318 320 Y HN 0.630 nan 8.280 nan 0.000 0.452 321 K N 2.366 122.921 120.400 0.258 0.000 2.164 321 K HA 0.536 4.855 4.320 -0.001 0.000 0.258 321 K C -1.409 175.278 176.600 0.145 0.000 0.951 321 K CA -0.582 55.807 56.287 0.169 0.000 0.844 321 K CB 0.944 33.495 32.500 0.085 0.000 1.099 321 K HN 0.577 nan 8.250 nan 0.000 0.435 322 F N 3.778 123.573 119.950 -0.259 0.000 2.462 322 F HA 0.322 4.849 4.527 -0.000 0.000 0.360 322 F C 0.213 175.989 175.800 -0.041 0.000 1.134 322 F CA -0.448 57.382 58.000 -0.282 0.000 1.148 322 F CB 0.599 39.127 39.000 -0.786 0.000 1.147 322 F HN 0.703 nan 8.300 nan 0.000 0.550 323 A N 7.711 130.354 122.820 -0.296 0.000 2.532 323 A HA 0.375 4.694 4.320 -0.001 0.000 0.273 323 A C 0.160 177.560 177.584 -0.307 0.000 1.342 323 A CA -0.210 51.708 52.037 -0.198 0.000 0.929 323 A CB -1.062 17.917 19.000 -0.035 0.000 1.051 323 A HN 0.607 nan 8.150 nan 0.000 0.521 324 I N 1.324 121.483 120.570 -0.684 0.000 2.406 324 I HA 0.404 4.574 4.170 -0.001 0.000 0.290 324 I C 0.010 176.094 176.117 -0.056 0.000 0.999 324 I CA -0.363 60.702 61.300 -0.392 0.000 1.124 324 I CB 2.051 39.751 38.000 -0.499 0.000 1.289 324 I HN 0.280 nan 8.210 nan 0.000 0.441 325 S N 4.336 120.023 115.700 -0.022 0.000 2.651 325 S HA 0.428 4.898 4.470 -0.001 0.000 0.279 325 S C -0.888 173.355 174.600 -0.595 0.000 1.148 325 S CA -0.930 57.117 58.200 -0.255 0.000 0.837 325 S CB 2.009 65.106 63.200 -0.171 0.000 1.138 325 S HN 0.657 nan 8.310 nan 0.000 0.478 326 Q N 0.617 119.796 119.800 -1.034 0.000 2.327 326 Q HA 0.482 4.821 4.340 -0.001 0.000 0.254 326 Q C -0.578 175.234 176.000 -0.313 0.000 0.952 326 Q CA -0.135 55.209 55.803 -0.765 0.000 0.884 326 Q CB 0.919 29.231 28.738 -0.710 0.000 1.224 326 Q HN 0.729 nan 8.270 nan 0.000 0.422 327 S N 0.902 116.494 115.700 -0.180 0.000 2.568 327 S HA 0.457 4.927 4.470 -0.001 0.000 0.302 327 S C -0.371 174.170 174.600 -0.097 0.000 1.082 327 S CA -0.320 57.810 58.200 -0.117 0.000 1.009 327 S CB 1.383 64.529 63.200 -0.090 0.000 1.069 327 S HN 0.690 nan 8.310 nan 0.000 0.500 328 S N 0.752 116.397 115.700 -0.092 0.000 2.843 328 S HA 0.214 4.684 4.470 -0.001 0.000 0.249 328 S C 0.199 174.731 174.600 -0.114 0.000 1.047 328 S CA 0.064 58.208 58.200 -0.094 0.000 1.042 328 S CB -0.173 62.992 63.200 -0.059 0.000 0.936 328 S HN 0.836 nan 8.310 nan 0.000 0.531 329 T N -2.296 112.182 114.554 -0.127 0.000 3.516 329 T HA 0.633 4.982 4.350 -0.001 0.000 0.300 329 T C 0.830 175.435 174.700 -0.159 0.000 0.995 329 T CA 0.070 62.087 62.100 -0.137 0.000 0.982 329 T CB 0.013 68.813 68.868 -0.114 0.000 1.199 329 T HN 1.435 nan 8.240 nan 0.000 0.481 330 G N 1.347 110.042 108.800 -0.174 0.000 2.698 330 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.225 330 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.225 330 G C -0.371 174.488 174.900 -0.068 0.000 1.345 330 G CA -0.569 44.454 45.100 -0.127 0.000 0.871 330 G HN 0.616 nan 8.290 nan 0.000 0.540 331 T N 0.337 114.879 114.554 -0.018 0.000 2.851 331 T HA 0.473 4.823 4.350 -0.001 0.000 0.298 331 T C 0.378 175.063 174.700 -0.025 0.000 0.977 331 T CA 0.227 62.328 62.100 0.001 0.000 1.126 331 T CB 1.227 70.118 68.868 0.038 0.000 0.916 331 T HN 1.140 nan 8.240 nan 0.000 0.529 332 V N 5.439 125.338 119.914 -0.025 0.000 2.349 332 V HA 0.303 4.422 4.120 -0.001 0.000 0.284 332 V C 0.049 176.152 176.094 0.015 0.000 1.014 332 V CA -0.692 61.593 62.300 -0.025 0.000 0.826 332 V CB 1.157 32.949 31.823 -0.052 0.000 1.009 332 V HN 0.913 nan 8.190 nan 0.000 0.431 333 M N 4.581 124.209 119.600 0.047 0.000 2.725 333 M HA 0.368 4.848 4.480 -0.001 0.000 0.322 333 M C 1.066 177.430 176.300 0.106 0.000 1.393 333 M CA 0.161 55.509 55.300 0.080 0.000 1.452 333 M CB 0.380 33.041 32.600 0.101 0.000 1.242 333 M HN 0.785 nan 8.290 nan 0.000 0.487 334 G N 0.798 109.649 108.800 0.084 0.000 2.582 334 G HA2 0.457 4.417 3.960 -0.001 0.000 0.232 334 G HA3 0.457 4.417 3.960 -0.001 0.000 0.232 334 G C 0.942 175.914 174.900 0.121 0.000 1.458 334 G CA 0.105 45.261 45.100 0.092 0.000 1.062 334 G HN 0.652 nan 8.290 nan 0.000 0.566 335 A N -1.041 121.856 122.820 0.128 0.000 1.972 335 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 335 A C 2.581 180.249 177.584 0.141 0.000 1.169 335 A CA 2.807 54.946 52.037 0.169 0.000 0.635 335 A CB -0.943 18.201 19.000 0.239 0.000 0.810 335 A HN 1.307 nan 8.150 nan 0.000 0.446 336 V N -2.115 117.868 119.914 0.114 0.000 2.515 336 V HA -0.165 3.955 4.120 -0.001 0.000 0.250 336 V C 2.032 178.196 176.094 0.117 0.000 1.058 336 V CA 1.717 64.080 62.300 0.105 0.000 1.064 336 V CB -0.731 31.154 31.823 0.103 0.000 0.675 336 V HN 0.407 nan 8.190 nan 0.000 0.461 337 I N -0.073 120.586 120.570 0.147 0.000 2.235 337 I HA -0.085 4.085 4.170 -0.001 0.000 0.241 337 I C 2.760 179.054 176.117 0.295 0.000 1.085 337 I CA 1.993 63.431 61.300 0.230 0.000 1.378 337 I CB -0.841 37.285 38.000 0.210 0.000 1.076 337 I HN 0.324 nan 8.210 nan 0.000 0.415 338 M N 0.096 119.839 119.600 0.238 0.000 2.202 338 M HA -0.211 4.268 4.480 -0.001 0.000 0.262 338 M C 1.827 178.188 176.300 0.102 0.000 1.063 338 M CA 1.610 57.043 55.300 0.222 0.000 1.097 338 M CB -0.577 32.113 32.600 0.150 0.000 1.382 338 M HN 0.221 nan 8.290 nan 0.000 0.413 339 E N -0.040 120.184 120.200 0.041 0.000 2.418 339 E HA -0.070 4.279 4.350 -0.001 0.000 0.197 339 E C 1.984 178.503 176.600 -0.136 0.000 1.026 339 E CA 0.618 57.010 56.400 -0.014 0.000 0.862 339 E CB -0.130 29.597 29.700 0.046 0.000 0.799 339 E HN 0.606 nan 8.360 nan 0.000 0.518 340 G N 0.047 108.607 108.800 -0.400 0.000 2.551 340 G HA2 0.004 3.964 3.960 -0.001 0.000 0.216 340 G HA3 0.004 3.964 3.960 -0.001 0.000 0.216 340 G C 0.229 174.383 174.900 -1.244 0.000 1.137 340 G CA 0.126 44.614 45.100 -1.020 0.000 0.798 340 G HN 0.024 nan 8.290 nan 0.000 0.536 341 F N -2.646 117.330 119.950 0.043 0.000 2.613 341 F HA 0.475 5.001 4.527 -0.001 0.000 0.314 341 F C -0.958 174.913 175.800 0.118 0.000 1.075 341 F CA -1.720 56.329 58.000 0.082 0.000 0.945 341 F CB 1.435 40.548 39.000 0.188 0.000 1.310 341 F HN -0.139 nan 8.300 nan 0.000 0.467 342 Y N 2.422 122.798 120.300 0.126 0.000 2.452 342 Y HA 0.560 5.109 4.550 -0.001 0.000 0.348 342 Y C -0.703 175.081 175.900 -0.192 0.000 0.985 342 Y CA -1.306 56.775 58.100 -0.032 0.000 1.214 342 Y CB 0.508 38.934 38.460 -0.056 0.000 1.136 342 Y HN 0.282 nan 8.280 nan 0.000 0.523 343 V N 7.581 127.232 119.914 -0.439 0.000 2.350 343 V HA 0.299 4.418 4.120 -0.001 0.000 0.276 343 V C -0.411 175.105 176.094 -0.963 0.000 1.028 343 V CA -0.939 60.888 62.300 -0.789 0.000 0.860 343 V CB 1.071 32.520 31.823 -0.622 0.000 0.990 343 V HN 0.507 nan 8.190 nan 0.000 0.453 344 V N 5.833 125.109 119.914 -1.063 0.000 2.370 344 V HA 0.401 4.521 4.120 -0.001 0.000 0.279 344 V C -0.301 175.266 176.094 -0.878 0.000 1.029 344 V CA -0.315 61.493 62.300 -0.820 0.000 0.870 344 V CB 1.002 32.476 31.823 -0.581 0.000 0.984 344 V HN 0.710 nan 8.190 nan 0.000 0.451 345 F N 2.891 122.335 119.950 -0.844 0.000 2.451 345 F HA 0.275 4.802 4.527 -0.001 0.000 0.356 345 F C 0.842 176.296 175.800 -0.577 0.000 1.178 345 F CA -0.424 57.029 58.000 -0.911 0.000 1.210 345 F CB 0.410 38.350 39.000 -1.767 0.000 1.504 345 F HN 0.428 nan 8.300 nan 0.000 0.598 346 D N 2.879 123.175 120.400 -0.173 0.000 2.558 346 D HA 0.088 4.727 4.640 -0.001 0.000 0.221 346 D C 1.496 177.818 176.300 0.038 0.000 1.143 346 D CA 0.073 54.037 54.000 -0.060 0.000 1.010 346 D CB 0.187 40.960 40.800 -0.046 0.000 1.068 346 D HN 0.418 nan 8.370 nan 0.000 0.511 347 R N 1.271 121.821 120.500 0.083 0.000 2.159 347 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 347 R C 1.961 178.373 176.300 0.186 0.000 1.131 347 R CA 1.473 57.704 56.100 0.218 0.000 0.982 347 R CB 0.124 30.572 30.300 0.247 0.000 0.868 347 R HN 0.348 nan 8.270 nan 0.000 0.453 348 A N 0.589 123.481 122.820 0.120 0.000 1.970 348 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 348 A C 1.477 179.091 177.584 0.049 0.000 1.170 348 A CA 0.873 52.963 52.037 0.089 0.000 0.645 348 A CB 0.061 19.101 19.000 0.067 0.000 0.816 348 A HN 0.173 nan 8.150 nan 0.000 0.447 349 R N -1.223 119.288 120.500 0.019 0.000 2.586 349 R HA 0.229 4.569 4.340 -0.001 0.000 0.336 349 R C -0.017 176.290 176.300 0.012 0.000 1.060 349 R CA 0.091 56.179 56.100 -0.020 0.000 1.079 349 R CB -0.024 30.211 30.300 -0.108 0.000 1.317 349 R HN 0.453 nan 8.270 nan 0.000 0.568 350 K N 2.084 122.528 120.400 0.073 0.000 3.012 350 K HA -0.246 4.073 4.320 -0.001 0.000 0.259 350 K C -0.784 175.883 176.600 0.112 0.000 0.989 350 K CA 1.052 57.403 56.287 0.107 0.000 0.728 350 K CB -0.604 31.938 32.500 0.069 0.000 1.260 350 K HN 0.457 nan 8.250 nan 0.000 0.480 351 R N -0.529 120.032 120.500 0.100 0.000 2.808 351 R HA 0.662 5.001 4.340 -0.001 0.000 0.272 351 R C -0.715 175.649 176.300 0.106 0.000 0.995 351 R CA -1.139 55.035 56.100 0.122 0.000 0.917 351 R CB 1.232 31.578 30.300 0.077 0.000 1.217 351 R HN 0.064 nan 8.270 nan 0.000 0.471 352 I N 0.772 121.396 120.570 0.090 0.000 2.474 352 I HA 0.473 4.642 4.170 -0.001 0.000 0.294 352 I C 0.015 175.965 176.117 -0.278 0.000 1.005 352 I CA -0.964 60.209 61.300 -0.211 0.000 1.113 352 I CB 2.402 40.207 38.000 -0.324 0.000 1.289 352 I HN 0.889 nan 8.210 nan 0.000 0.436 353 G N 4.852 113.219 108.800 -0.722 0.000 2.400 353 G HA2 0.741 4.700 3.960 -0.001 0.000 0.333 353 G HA3 0.741 4.700 3.960 -0.001 0.000 0.333 353 G C -1.408 172.812 174.900 -1.133 0.000 1.143 353 G CA -0.247 44.210 45.100 -1.071 0.000 0.914 353 G HN 0.339 nan 8.290 nan 0.000 0.480 354 F N 0.398 119.990 119.950 -0.596 0.000 2.556 354 F HA 0.743 5.270 4.527 -0.001 0.000 0.314 354 F C 0.359 175.962 175.800 -0.328 0.000 1.106 354 F CA -0.526 57.237 58.000 -0.395 0.000 0.911 354 F CB 2.817 41.620 39.000 -0.330 0.000 1.190 354 F HN 0.750 nan 8.300 nan 0.000 0.448 355 A N 1.330 124.165 122.820 0.025 0.000 2.587 355 A HA 0.750 5.069 4.320 -0.001 0.000 0.293 355 A C -1.581 176.195 177.584 0.321 0.000 1.087 355 A CA -0.831 51.265 52.037 0.100 0.000 0.692 355 A CB 1.178 20.094 19.000 -0.140 0.000 1.291 355 A HN 0.449 nan 8.150 nan 0.000 0.407 356 V N 1.819 121.908 119.914 0.293 0.000 2.485 356 V HA 0.234 4.353 4.120 -0.001 0.000 0.287 356 V C 1.198 177.393 176.094 0.169 0.000 1.022 356 V CA 0.423 62.833 62.300 0.182 0.000 1.067 356 V CB 1.067 32.933 31.823 0.072 0.000 0.967 356 V HN 0.927 nan 8.190 nan 0.000 0.479 357 S N 4.551 120.299 115.700 0.080 0.000 2.533 357 S HA 0.274 4.743 4.470 -0.001 0.000 0.282 357 S C 1.405 176.142 174.600 0.229 0.000 1.304 357 S CA -0.090 58.204 58.200 0.157 0.000 1.063 357 S CB 1.088 64.351 63.200 0.105 0.000 0.881 357 S HN 0.981 nan 8.310 nan 0.000 0.493 358 A N 3.789 126.677 122.820 0.113 0.000 2.019 358 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 358 A C 2.172 179.782 177.584 0.043 0.000 1.164 358 A CA 1.628 53.700 52.037 0.059 0.000 0.644 358 A CB -1.203 17.778 19.000 -0.031 0.000 0.805 358 A HN 1.259 nan 8.150 nan 0.000 0.449 359 c N -0.983 117.644 118.600 0.044 0.000 2.926 359 c HA 0.270 4.839 4.570 -0.001 0.000 0.272 359 c C 1.213 175.295 174.090 -0.014 0.000 1.249 359 c CA -0.126 56.200 56.329 -0.006 0.000 1.691 359 c CB -1.771 40.731 42.510 -0.013 0.000 1.983 359 c HN 0.712 nan 8.230 nan 0.000 0.615 360 H N 1.392 120.454 119.070 -0.014 0.000 3.016 360 H HA 0.300 4.856 4.556 -0.001 0.000 0.345 360 H C -0.555 174.791 175.328 0.030 0.000 1.066 360 H CA 0.394 56.424 56.048 -0.030 0.000 1.390 360 H CB 0.393 30.090 29.762 -0.107 0.000 1.344 360 H HN 0.207 nan 8.280 nan 0.000 0.605 361 V N 6.172 126.032 119.914 -0.090 0.000 2.530 361 V HA 0.194 4.313 4.120 -0.001 0.000 0.282 361 V C 0.552 176.533 176.094 -0.189 0.000 1.048 361 V CA 0.094 62.270 62.300 -0.207 0.000 0.997 361 V CB 0.187 31.908 31.823 -0.170 0.000 0.987 361 V HN 1.051 nan 8.190 nan 0.000 0.477 362 H N 2.302 121.141 119.070 -0.386 0.000 3.068 362 H HA 0.372 4.928 4.556 -0.001 0.000 0.342 362 H C -1.216 173.907 175.328 -0.342 0.000 1.284 362 H CA -0.969 54.863 56.048 -0.360 0.000 1.181 362 H CB 1.450 31.075 29.762 -0.228 0.000 1.898 362 H HN 0.633 nan 8.280 nan 0.000 0.540 363 D N 0.534 120.775 120.400 -0.265 0.000 2.356 363 D HA -0.069 4.570 4.640 -0.001 0.000 0.258 363 D C 0.754 176.977 176.300 -0.129 0.000 1.279 363 D CA -0.438 53.443 54.000 -0.199 0.000 1.016 363 D CB 1.272 42.039 40.800 -0.054 0.000 1.107 363 D HN 0.753 nan 8.370 nan 0.000 0.544 364 E N -1.150 118.894 120.200 -0.260 0.000 2.299 364 E HA -0.053 4.297 4.350 -0.001 0.000 0.193 364 E C 1.191 177.478 176.600 -0.522 0.000 0.998 364 E CA 0.311 56.419 56.400 -0.486 0.000 0.851 364 E CB -0.017 29.188 29.700 -0.826 0.000 0.795 364 E HN 0.468 nan 8.360 nan 0.000 0.492 365 F N -0.228 119.759 119.950 0.062 0.000 2.704 365 F HA 0.326 4.853 4.527 -0.001 0.000 0.304 365 F C 0.843 176.677 175.800 0.056 0.000 1.094 365 F CA -0.110 57.923 58.000 0.056 0.000 1.275 365 F CB 0.731 39.762 39.000 0.052 0.000 1.073 365 F HN -0.331 nan 8.300 nan 0.000 0.586 366 R N -0.539 120.068 120.500 0.178 0.000 2.698 366 R HA 0.515 4.855 4.340 -0.001 0.000 0.275 366 R C -0.905 175.423 176.300 0.046 0.000 1.001 366 R CA -0.457 55.712 56.100 0.115 0.000 0.896 366 R CB 2.452 32.828 30.300 0.125 0.000 1.218 366 R HN -0.088 nan 8.270 nan 0.000 0.462 367 T N -0.101 114.435 114.554 -0.030 0.000 2.883 367 T HA 0.689 5.038 4.350 -0.001 0.000 0.296 367 T C -0.819 173.840 174.700 -0.068 0.000 1.117 367 T CA -0.414 61.602 62.100 -0.141 0.000 1.006 367 T CB 1.632 70.356 68.868 -0.239 0.000 1.191 367 T HN 0.651 nan 8.240 nan 0.000 0.508 368 A N 1.420 124.127 122.820 -0.189 0.000 2.366 368 A HA 0.781 5.100 4.320 -0.001 0.000 0.249 368 A C 0.349 177.870 177.584 -0.106 0.000 1.084 368 A CA 0.003 51.875 52.037 -0.276 0.000 0.794 368 A CB -0.270 18.282 19.000 -0.747 0.000 1.034 368 A HN 1.445 nan 8.150 nan 0.000 0.491 369 A N 0.416 123.283 122.820 0.078 0.000 2.498 369 A HA 0.679 4.999 4.320 -0.001 0.000 0.298 369 A C -1.165 176.500 177.584 0.135 0.000 1.075 369 A CA -0.453 51.640 52.037 0.092 0.000 0.714 369 A CB 1.654 20.679 19.000 0.041 0.000 1.299 369 A HN 1.305 nan 8.150 nan 0.000 0.407 370 V N 1.760 121.729 119.914 0.092 0.000 2.482 370 V HA 0.543 4.663 4.120 -0.001 0.000 0.295 370 V C -0.602 175.485 176.094 -0.011 0.000 1.026 370 V CA -0.277 62.039 62.300 0.027 0.000 0.856 370 V CB 1.297 33.179 31.823 0.098 0.000 1.001 370 V HN 1.000 nan 8.190 nan 0.000 0.424 371 E N 2.187 122.293 120.200 -0.157 0.000 2.340 371 E HA 0.867 5.216 4.350 -0.001 0.000 0.273 371 E C -0.066 176.162 176.600 -0.620 0.000 0.891 371 E CA -0.522 55.742 56.400 -0.227 0.000 0.757 371 E CB 2.790 32.487 29.700 -0.006 0.000 1.231 371 E HN 0.960 nan 8.360 nan 0.000 0.439 372 G N 1.458 109.702 108.800 -0.926 0.000 2.322 372 G HA2 0.370 4.329 3.960 -0.001 0.000 0.295 372 G HA3 0.370 4.329 3.960 -0.001 0.000 0.295 372 G C -2.995 171.436 174.900 -0.782 0.000 1.369 372 G CA -0.822 43.438 45.100 -1.400 0.000 0.821 372 G HN 0.363 nan 8.290 nan 0.000 0.536 373 P HA 0.727 nan 4.420 nan 0.000 0.282 373 P C -1.398 175.482 177.300 -0.700 0.000 1.259 373 P CA -0.558 62.216 63.100 -0.544 0.000 0.826 373 P CB 1.026 32.721 31.700 -0.008 0.000 1.064 374 F N -0.705 119.230 119.950 -0.025 0.000 2.467 374 F HA 0.252 4.779 4.527 -0.001 0.000 0.336 374 F C 0.380 176.193 175.800 0.023 0.000 1.123 374 F CA -1.225 56.785 58.000 0.016 0.000 0.964 374 F CB 1.735 40.770 39.000 0.058 0.000 1.136 374 F HN -0.092 nan 8.300 nan 0.000 0.447 375 V N 3.113 123.130 119.914 0.173 0.000 2.390 375 V HA 0.107 4.227 4.120 -0.001 0.000 0.260 375 V C -0.122 176.023 176.094 0.085 0.000 1.043 375 V CA 0.142 62.507 62.300 0.108 0.000 1.047 375 V CB -0.522 31.346 31.823 0.076 0.000 1.066 375 V HN 0.814 nan 8.190 nan 0.000 0.481 376 T N 5.866 120.464 114.554 0.073 0.000 2.809 376 T HA 0.575 4.925 4.350 -0.001 0.000 0.296 376 T C -0.099 174.617 174.700 0.026 0.000 1.015 376 T CA -0.610 61.505 62.100 0.025 0.000 0.954 376 T CB 0.988 69.858 68.868 0.004 0.000 0.950 376 T HN 0.254 nan 8.240 nan 0.000 0.450 377 L N 1.905 123.136 121.223 0.014 0.000 2.474 377 L HA 0.211 4.551 4.340 -0.001 0.000 0.259 377 L C 1.015 177.894 176.870 0.016 0.000 1.232 377 L CA -0.421 54.429 54.840 0.017 0.000 0.821 377 L CB 0.075 42.140 42.059 0.010 0.000 1.108 377 L HN 0.703 nan 8.230 nan 0.000 0.495 378 D N 1.178 121.589 120.400 0.019 0.000 2.916 378 D HA -0.217 4.423 4.640 -0.001 0.000 0.211 378 D C 0.958 177.272 176.300 0.023 0.000 1.260 378 D CA 0.663 54.674 54.000 0.018 0.000 0.711 378 D CB 0.032 40.838 40.800 0.010 0.000 0.915 378 D HN 0.472 nan 8.370 nan 0.000 0.391 379 M N 0.542 120.162 119.600 0.033 0.000 2.419 379 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 379 M C 1.661 177.989 176.300 0.046 0.000 1.082 379 M CA 0.887 56.212 55.300 0.041 0.000 1.119 379 M CB 0.070 32.701 32.600 0.052 0.000 1.398 379 M HN 0.010 nan 8.290 nan 0.000 0.453 380 E N 0.495 120.719 120.200 0.040 0.000 2.347 380 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 380 E C 1.407 178.027 176.600 0.034 0.000 1.008 380 E CA 0.698 57.121 56.400 0.038 0.000 0.852 380 E CB -0.191 29.526 29.700 0.028 0.000 0.783 380 E HN 0.307 nan 8.360 nan 0.000 0.505 381 D N -0.191 120.226 120.400 0.028 0.000 2.158 381 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 381 D C 1.147 177.472 176.300 0.042 0.000 0.995 381 D CA 0.969 54.984 54.000 0.024 0.000 0.846 381 D CB -0.151 40.658 40.800 0.014 0.000 0.941 381 D HN 0.243 nan 8.370 nan 0.000 0.456 382 c N 0.140 118.774 118.600 0.057 0.000 2.448 382 c HA 0.275 4.844 4.570 -0.001 0.000 0.280 382 c C 1.601 175.764 174.090 0.121 0.000 1.398 382 c CA 0.027 56.407 56.329 0.086 0.000 1.774 382 c CB -1.329 41.240 42.510 0.100 0.000 1.888 382 c HN 0.358 nan 8.230 nan 0.000 0.519 383 G N -0.833 108.032 108.800 0.107 0.000 2.398 383 G HA2 0.254 4.213 3.960 -0.001 0.000 0.246 383 G HA3 0.254 4.213 3.960 -0.001 0.000 0.246 383 G C -0.685 174.311 174.900 0.159 0.000 1.289 383 G CA 0.041 45.219 45.100 0.130 0.000 0.869 383 G HN 0.508 nan 8.290 nan 0.000 0.543 384 Y N 4.247 124.605 120.300 0.097 0.000 2.714 384 Y HA 0.160 4.710 4.550 -0.001 0.000 0.333 384 Y C 1.245 177.197 175.900 0.087 0.000 1.220 384 Y CA -0.976 57.187 58.100 0.105 0.000 1.513 384 Y CB -0.920 37.662 38.460 0.204 0.000 1.435 384 Y HN 0.750 nan 8.280 nan 0.000 0.489 385 N N 0.000 118.533 118.700 -0.278 0.000 1.763 385 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 385 N CA 0.000 52.907 53.050 -0.238 0.000 0.885 385 N CB 0.000 38.311 38.487 -0.294 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667