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 1p4d_1_C DATA FIRST_RESID 1 DATA SEQUENCE MMSIAQVRSA GSAGNYYTDK DNYYVLGSMG ERWAGRGAEQ LGLQGSVDKD DATA SEQUENCE VFTRLLEGRL PDGADLSRMQ DGSNRHRPGY DLTFSAPKSV SMMAMLGGDK DATA SEQUENCE RLIDAHNQAV DFAVRQVEAL ASTRVMTDGQ SETVLTGNLV MALFNHDTSR DATA SEQUENCE DQEPQLHTHA VVANVTQHNG EWKTLSSDKV GKTGFIENVY ANQIAFGRLY DATA SEQUENCE REKLKEQVEA LGYETEVVGK HGMWEMPGVP VEAFSXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXHVDP EIKMAEWMQT LKETGFDIRA YRDAADQRAD DATA SEQUENCE LRTLTPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.163 176.300 -0.229 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 M N 3.857 123.266 119.600 -0.319 0.000 2.065 2 M HA 0.368 4.848 4.480 0.000 0.000 0.332 2 M C -0.181 175.830 176.300 -0.483 0.000 0.988 2 M CA -0.103 54.799 55.300 -0.663 0.000 0.944 2 M CB 0.743 32.828 32.600 -0.860 0.000 1.357 2 M HN 0.616 nan 8.290 nan 0.000 0.388 3 S N 4.431 119.886 115.700 -0.409 0.000 2.576 3 S HA 0.595 5.065 4.470 0.000 0.000 0.276 3 S C -0.145 174.261 174.600 -0.322 0.000 1.339 3 S CA -0.626 57.394 58.200 -0.299 0.000 1.039 3 S CB 1.115 64.191 63.200 -0.206 0.000 0.902 3 S HN 0.696 nan 8.310 nan 0.000 0.516 4 I N 1.329 121.714 120.570 -0.309 0.000 2.648 4 I HA 0.798 4.968 4.170 0.000 0.000 0.304 4 I C 0.215 176.279 176.117 -0.087 0.000 1.009 4 I CA -0.866 60.254 61.300 -0.300 0.000 1.114 4 I CB 1.855 39.440 38.000 -0.693 0.000 1.293 4 I HN 0.959 nan 8.210 nan 0.000 0.449 5 A N 3.626 126.456 122.820 0.017 0.000 2.586 5 A HA 0.411 4.731 4.320 0.000 0.000 0.291 5 A C -1.338 176.349 177.584 0.172 0.000 1.062 5 A CA -0.598 51.502 52.037 0.106 0.000 0.666 5 A CB 1.563 20.625 19.000 0.103 0.000 1.281 5 A HN 0.675 nan 8.150 nan 0.000 0.421 6 Q N 0.745 120.648 119.800 0.171 0.000 2.299 6 Q HA 0.544 4.884 4.340 0.000 0.000 0.246 6 Q C -0.784 175.342 176.000 0.210 0.000 0.935 6 Q CA -0.429 55.503 55.803 0.214 0.000 0.887 6 Q CB 1.034 29.861 28.738 0.149 0.000 1.223 6 Q HN 0.639 nan 8.270 nan 0.000 0.439 7 V N 4.725 124.783 119.914 0.240 0.000 2.555 7 V HA 0.129 4.249 4.120 0.000 0.000 0.286 7 V C 0.398 176.558 176.094 0.109 0.000 1.044 7 V CA -0.030 62.409 62.300 0.232 0.000 1.026 7 V CB 0.806 32.778 31.823 0.248 0.000 0.981 7 V HN 0.834 nan 8.190 nan 0.000 0.480 8 R N 3.301 123.826 120.500 0.041 0.000 2.638 8 R HA 0.078 4.418 4.340 0.000 0.000 0.268 8 R C 0.828 177.090 176.300 -0.064 0.000 1.006 8 R CA 0.191 56.247 56.100 -0.074 0.000 1.088 8 R CB 0.148 30.316 30.300 -0.220 0.000 0.950 8 R HN 0.952 nan 8.270 nan 0.000 0.419 9 S N 1.899 117.563 115.700 -0.060 0.000 2.643 9 S HA -0.149 4.321 4.470 0.000 0.000 0.310 9 S C 1.504 176.058 174.600 -0.076 0.000 1.253 9 S CA -0.054 58.116 58.200 -0.049 0.000 1.047 9 S CB 0.881 64.053 63.200 -0.046 0.000 0.767 9 S HN 0.753 nan 8.310 nan 0.000 0.498 10 A N 3.888 126.667 122.820 -0.070 0.000 2.117 10 A HA -0.031 4.289 4.320 0.000 0.000 0.224 10 A C 1.926 179.444 177.584 -0.111 0.000 1.167 10 A CA 2.068 54.036 52.037 -0.116 0.000 0.664 10 A CB -1.696 17.249 19.000 -0.092 0.000 0.811 10 A HN 1.216 nan 8.150 nan 0.000 0.470 11 G N -0.281 108.471 108.800 -0.080 0.000 2.630 11 G HA2 -0.028 3.933 3.960 0.000 0.000 0.195 11 G HA3 -0.028 3.933 3.960 0.000 0.000 0.195 11 G C 1.716 176.571 174.900 -0.076 0.000 1.493 11 G CA 1.505 46.566 45.100 -0.065 0.000 0.890 11 G HN 1.047 nan 8.290 nan 0.000 0.475 12 S N 0.663 116.314 115.700 -0.081 0.000 2.512 12 S HA 0.030 4.500 4.470 0.000 0.000 0.253 12 S C 1.996 176.510 174.600 -0.145 0.000 0.984 12 S CA 1.323 59.468 58.200 -0.090 0.000 0.962 12 S CB -0.443 62.697 63.200 -0.100 0.000 0.747 12 S HN 0.879 nan 8.310 nan 0.000 0.525 13 A N 0.564 123.271 122.820 -0.189 0.000 2.236 13 A HA 0.534 4.854 4.320 0.000 0.000 0.214 13 A C 1.652 179.118 177.584 -0.196 0.000 1.287 13 A CA 0.466 52.304 52.037 -0.332 0.000 0.909 13 A CB -0.964 17.899 19.000 -0.228 0.000 0.839 13 A HN 0.669 nan 8.150 nan 0.000 0.486 14 G N -1.039 107.716 108.800 -0.075 0.000 2.659 14 G HA2 0.002 3.962 3.960 0.000 0.000 0.197 14 G HA3 0.002 3.962 3.960 0.000 0.000 0.197 14 G C 0.980 175.910 174.900 0.049 0.000 1.099 14 G CA 0.153 45.305 45.100 0.087 0.000 0.759 14 G HN 0.450 nan 8.290 nan 0.000 0.715 15 N N -0.078 118.624 118.700 0.003 0.000 2.392 15 N HA 0.029 4.769 4.740 0.000 0.000 0.177 15 N C 1.349 176.861 175.510 0.003 0.000 1.066 15 N CA 0.236 53.294 53.050 0.013 0.000 0.895 15 N CB 0.234 38.727 38.487 0.011 0.000 0.988 15 N HN 0.398 nan 8.380 nan 0.000 0.457 16 Y N 0.118 120.308 120.300 -0.183 0.000 2.490 16 Y HA 0.086 4.636 4.550 0.000 0.000 0.285 16 Y C 1.322 177.160 175.900 -0.103 0.000 1.117 16 Y CA 0.754 58.738 58.100 -0.193 0.000 1.262 16 Y CB -0.104 38.171 38.460 -0.308 0.000 1.043 16 Y HN 0.005 nan 8.280 nan 0.000 0.553 17 Y N -1.284 118.836 120.300 -0.301 0.000 2.509 17 Y HA -0.002 4.548 4.550 0.000 0.000 0.270 17 Y C 1.956 177.634 175.900 -0.369 0.000 1.103 17 Y CA 0.615 58.346 58.100 -0.615 0.000 1.278 17 Y CB 0.493 38.287 38.460 -1.109 0.000 1.087 17 Y HN 0.186 nan 8.280 nan 0.000 0.542 18 T N -3.707 110.866 114.554 0.032 0.000 2.975 18 T HA -0.009 4.341 4.350 0.000 0.000 0.257 18 T C 0.241 175.065 174.700 0.207 0.000 1.003 18 T CA -0.440 61.792 62.100 0.220 0.000 0.932 18 T CB -0.354 68.651 68.868 0.228 0.000 1.087 18 T HN 0.132 nan 8.240 nan 0.000 0.512 19 D N 2.578 122.978 120.400 -0.000 0.000 2.493 19 D HA -0.009 4.631 4.640 0.000 0.000 0.240 19 D C 0.584 176.681 176.300 -0.338 0.000 1.142 19 D CA -0.138 53.803 54.000 -0.099 0.000 0.872 19 D CB 1.269 41.993 40.800 -0.126 0.000 1.173 19 D HN 0.267 nan 8.370 nan 0.000 0.467 20 K N 1.725 121.898 120.400 -0.378 0.000 2.360 20 K HA -0.137 4.183 4.320 0.000 0.000 0.201 20 K C 1.013 177.190 176.600 -0.705 0.000 1.046 20 K CA 0.775 56.560 56.287 -0.838 0.000 0.940 20 K CB 0.065 32.409 32.500 -0.259 0.000 0.748 20 K HN 0.476 nan 8.250 nan 0.000 0.465 21 D N 1.081 121.222 120.400 -0.432 0.000 2.182 21 D HA -0.137 4.503 4.640 0.000 0.000 0.201 21 D C 1.447 177.558 176.300 -0.315 0.000 0.986 21 D CA 0.915 54.726 54.000 -0.315 0.000 0.847 21 D CB -0.015 40.648 40.800 -0.229 0.000 0.942 21 D HN 0.268 nan 8.370 nan 0.000 0.467 22 N N 1.055 119.474 118.700 -0.469 0.000 2.054 22 N HA -0.141 4.599 4.740 0.000 0.000 0.193 22 N C 1.463 176.817 175.510 -0.260 0.000 1.066 22 N CA 0.762 53.541 53.050 -0.452 0.000 0.853 22 N CB -0.832 37.067 38.487 -0.979 0.000 1.048 22 N HN 0.359 nan 8.380 nan 0.000 0.431 23 Y N 0.329 120.531 120.300 -0.165 0.000 2.981 23 Y HA 0.107 4.657 4.550 0.000 0.000 0.378 23 Y C 1.535 177.448 175.900 0.022 0.000 1.047 23 Y CA -0.798 57.278 58.100 -0.039 0.000 1.698 23 Y CB -1.194 37.248 38.460 -0.030 0.000 1.780 23 Y HN 0.121 nan 8.280 nan 0.000 0.452 24 Y N 0.808 121.051 120.300 -0.094 0.000 2.159 24 Y HA -0.195 4.356 4.550 0.000 0.000 0.263 24 Y C 2.233 178.165 175.900 0.053 0.000 1.082 24 Y CA 1.934 60.005 58.100 -0.049 0.000 1.072 24 Y CB -0.743 37.655 38.460 -0.103 0.000 1.003 24 Y HN 0.068 nan 8.280 nan 0.000 0.474 25 V N 1.167 121.025 119.914 -0.093 0.000 2.357 25 V HA -0.401 3.719 4.120 0.000 0.000 0.257 25 V C 2.586 178.621 176.094 -0.099 0.000 1.082 25 V CA 2.205 64.446 62.300 -0.098 0.000 1.078 25 V CB -1.094 30.866 31.823 0.229 0.000 0.663 25 V HN 0.517 nan 8.190 nan 0.000 0.455 26 L N -1.022 120.183 121.223 -0.029 0.000 2.017 26 L HA 0.048 4.389 4.340 0.000 0.000 0.208 26 L C 2.009 178.844 176.870 -0.058 0.000 1.073 26 L CA 1.721 56.547 54.840 -0.022 0.000 0.745 26 L CB -0.551 41.514 42.059 0.011 0.000 0.894 26 L HN 0.615 nan 8.230 nan 0.000 0.432 27 G N -1.434 107.324 108.800 -0.069 0.000 2.882 27 G HA2 -0.261 3.699 3.960 0.000 0.000 0.198 27 G HA3 -0.261 3.699 3.960 0.000 0.000 0.198 27 G C 0.433 175.354 174.900 0.036 0.000 1.977 27 G CA 0.140 45.196 45.100 -0.073 0.000 1.541 27 G HN 0.443 nan 8.290 nan 0.000 0.567 28 S N -0.121 115.577 115.700 -0.004 0.000 2.448 28 S HA 0.745 5.215 4.470 0.000 0.000 0.271 28 S C 1.310 175.764 174.600 -0.243 0.000 1.145 28 S CA 0.709 58.859 58.200 -0.083 0.000 1.022 28 S CB 1.335 64.468 63.200 -0.112 0.000 1.202 28 S HN 1.273 nan 8.310 nan 0.000 0.479 29 M N -1.313 117.999 119.600 -0.481 0.000 2.198 29 M HA 0.329 4.809 4.480 0.000 0.000 0.326 29 M C 1.067 177.174 176.300 -0.321 0.000 0.924 29 M CA 0.902 55.822 55.300 -0.634 0.000 1.118 29 M CB 0.190 31.997 32.600 -1.321 0.000 1.947 29 M HN 1.123 nan 8.290 nan 0.000 0.662 30 G N 2.394 111.038 108.800 -0.259 0.000 2.200 30 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 30 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 30 G C -0.286 174.458 174.900 -0.261 0.000 0.993 30 G CA 0.977 45.957 45.100 -0.200 0.000 0.701 30 G HN 0.760 nan 8.290 nan 0.000 0.524 31 E N -0.048 119.949 120.200 -0.339 0.000 2.729 31 E HA 0.373 4.724 4.350 0.000 0.000 0.246 31 E C 0.536 176.853 176.600 -0.471 0.000 0.984 31 E CA 0.417 56.510 56.400 -0.511 0.000 0.951 31 E CB 0.120 29.547 29.700 -0.456 0.000 0.914 31 E HN 0.862 nan 8.360 nan 0.000 0.509 32 R N 1.720 121.883 120.500 -0.560 0.000 2.643 32 R HA 0.591 4.931 4.340 0.000 0.000 0.269 32 R C -1.575 174.475 176.300 -0.416 0.000 1.037 32 R CA -0.918 54.963 56.100 -0.365 0.000 0.894 32 R CB 0.220 30.418 30.300 -0.171 0.000 1.238 32 R HN 0.464 nan 8.270 nan 0.000 0.459 33 W N 1.263 122.430 121.300 -0.221 0.000 2.086 33 W HA 0.735 5.395 4.660 0.000 0.000 0.355 33 W C 0.253 176.702 176.519 -0.117 0.000 1.313 33 W CA 0.444 57.688 57.345 -0.168 0.000 1.358 33 W CB 0.869 30.267 29.460 -0.103 0.000 1.166 33 W HN 0.908 nan 8.180 nan 0.000 0.630 34 A N 0.492 123.418 122.820 0.177 0.000 2.586 34 A HA 0.774 5.094 4.320 0.000 0.000 0.290 34 A C -0.288 177.357 177.584 0.103 0.000 1.086 34 A CA -0.255 51.835 52.037 0.089 0.000 0.665 34 A CB 0.706 19.712 19.000 0.010 0.000 1.279 34 A HN 1.848 nan 8.150 nan 0.000 0.423 35 G N -0.236 108.604 108.800 0.067 0.000 2.716 35 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 35 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 35 G C 0.185 175.133 174.900 0.079 0.000 1.337 35 G CA 0.407 45.548 45.100 0.067 0.000 0.829 35 G HN 1.239 nan 8.290 nan 0.000 0.599 36 R N 1.269 121.809 120.500 0.066 0.000 2.112 36 R HA -0.097 4.243 4.340 0.000 0.000 0.242 36 R C 3.155 179.522 176.300 0.112 0.000 1.137 36 R CA 3.179 59.320 56.100 0.068 0.000 0.944 36 R CB -0.942 29.386 30.300 0.047 0.000 0.857 36 R HN 1.235 nan 8.270 nan 0.000 0.435 37 G N 0.156 109.053 108.800 0.162 0.000 2.681 37 G HA2 -0.372 3.588 3.960 0.000 0.000 0.220 37 G HA3 -0.372 3.588 3.960 0.000 0.000 0.220 37 G C 1.576 176.593 174.900 0.195 0.000 1.210 37 G CA 1.567 46.836 45.100 0.282 0.000 0.783 37 G HN 0.500 nan 8.290 nan 0.000 0.609 38 A N 0.475 123.377 122.820 0.137 0.000 1.948 38 A HA -0.150 4.170 4.320 0.000 0.000 0.220 38 A C 2.214 179.782 177.584 -0.026 0.000 1.177 38 A CA 2.348 54.413 52.037 0.047 0.000 0.636 38 A CB -0.542 18.570 19.000 0.186 0.000 0.815 38 A HN 0.613 nan 8.150 nan 0.000 0.449 39 E N -1.029 119.191 120.200 0.033 0.000 2.028 39 E HA -0.282 4.068 4.350 0.000 0.000 0.191 39 E C 2.149 178.764 176.600 0.025 0.000 0.988 39 E CA 1.397 57.804 56.400 0.013 0.000 0.799 39 E CB -0.214 29.503 29.700 0.029 0.000 0.755 39 E HN 0.534 nan 8.360 nan 0.000 0.447 40 Q N 0.271 120.121 119.800 0.084 0.000 2.308 40 Q HA -0.070 4.270 4.340 0.000 0.000 0.209 40 Q C 1.431 177.517 176.000 0.143 0.000 0.985 40 Q CA 1.106 56.983 55.803 0.122 0.000 0.881 40 Q CB 0.022 28.872 28.738 0.187 0.000 0.917 40 Q HN 0.372 nan 8.270 nan 0.000 0.443 41 L N -1.641 119.629 121.223 0.078 0.000 2.818 41 L HA 0.328 4.668 4.340 0.000 0.000 0.243 41 L C 0.873 177.669 176.870 -0.124 0.000 1.185 41 L CA 0.121 54.950 54.840 -0.019 0.000 0.988 41 L CB 0.084 42.067 42.059 -0.125 0.000 1.292 41 L HN 0.305 nan 8.230 nan 0.000 0.519 42 G N 1.324 110.063 108.800 -0.101 0.000 2.273 42 G HA2 -0.290 3.670 3.960 0.000 0.000 0.280 42 G HA3 -0.290 3.670 3.960 0.000 0.000 0.280 42 G C 0.063 174.811 174.900 -0.253 0.000 1.047 42 G CA 0.062 45.082 45.100 -0.134 0.000 0.869 42 G HN 0.322 nan 8.290 nan 0.000 0.502 43 L N 0.315 121.322 121.223 -0.360 0.000 2.417 43 L HA 0.454 4.794 4.340 0.000 0.000 0.258 43 L C 0.483 177.090 176.870 -0.438 0.000 1.088 43 L CA -0.260 54.145 54.840 -0.725 0.000 0.975 43 L CB 0.779 42.068 42.059 -1.282 0.000 1.341 43 L HN 0.249 nan 8.230 nan 0.000 0.431 44 Q N 1.017 120.684 119.800 -0.222 0.000 2.413 44 Q HA 0.730 5.070 4.340 0.000 0.000 0.276 44 Q C 0.379 176.415 176.000 0.061 0.000 1.099 44 Q CA -0.249 55.544 55.803 -0.018 0.000 0.814 44 Q CB 3.102 31.828 28.738 -0.019 0.000 1.379 44 Q HN 0.617 nan 8.270 nan 0.000 0.436 45 G N 1.281 110.149 108.800 0.113 0.000 2.512 45 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 45 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 45 G C -0.054 174.938 174.900 0.153 0.000 1.246 45 G CA -0.164 44.989 45.100 0.088 0.000 0.919 45 G HN 0.648 nan 8.290 nan 0.000 0.577 46 S N -1.506 114.250 115.700 0.094 0.000 2.580 46 S HA 0.434 4.905 4.470 0.000 0.000 0.261 46 S C 0.567 175.314 174.600 0.245 0.000 1.366 46 S CA 0.419 58.657 58.200 0.064 0.000 0.996 46 S CB 0.513 63.734 63.200 0.035 0.000 0.902 46 S HN 1.497 nan 8.310 nan 0.000 0.566 47 V N 2.269 122.226 119.914 0.073 0.000 2.769 47 V HA 0.423 4.543 4.120 0.000 0.000 0.312 47 V C -0.465 175.774 176.094 0.242 0.000 1.058 47 V CA -0.824 61.587 62.300 0.185 0.000 0.952 47 V CB 1.961 33.389 31.823 -0.657 0.000 1.019 47 V HN 0.945 nan 8.190 nan 0.000 0.445 48 D N 1.548 122.198 120.400 0.417 0.000 2.256 48 D HA 0.244 4.884 4.640 0.000 0.000 0.240 48 D C 0.766 177.254 176.300 0.313 0.000 1.062 48 D CA -0.442 53.736 54.000 0.297 0.000 0.832 48 D CB 1.498 42.458 40.800 0.266 0.000 1.135 48 D HN 0.528 nan 8.370 nan 0.000 0.484 49 K N 2.244 122.786 120.400 0.237 0.000 2.589 49 K HA -0.118 4.202 4.320 0.000 0.000 0.195 49 K C -0.168 176.569 176.600 0.228 0.000 1.040 49 K CA 1.207 57.642 56.287 0.246 0.000 0.950 49 K CB 0.283 32.886 32.500 0.173 0.000 0.781 49 K HN 0.443 nan 8.250 nan 0.000 0.486 50 D N -1.386 119.146 120.400 0.220 0.000 2.929 50 D HA -0.031 4.609 4.640 0.000 0.000 0.291 50 D C 1.554 177.970 176.300 0.193 0.000 1.086 50 D CA 0.317 54.414 54.000 0.162 0.000 0.971 50 D CB -0.076 40.789 40.800 0.108 0.000 1.275 50 D HN -0.099 nan 8.370 nan 0.000 0.469 51 V N 1.602 121.661 119.914 0.242 0.000 2.688 51 V HA -0.208 3.912 4.120 0.000 0.000 0.256 51 V C 1.992 178.343 176.094 0.427 0.000 1.084 51 V CA 1.258 63.707 62.300 0.248 0.000 1.103 51 V CB -0.496 31.458 31.823 0.218 0.000 0.688 51 V HN 0.093 nan 8.190 nan 0.000 0.480 52 F N 2.009 122.168 119.950 0.350 0.000 2.164 52 F HA -0.083 4.444 4.527 0.000 0.000 0.287 52 F C 2.741 178.657 175.800 0.193 0.000 1.086 52 F CA 1.830 60.036 58.000 0.344 0.000 1.249 52 F CB -1.019 38.109 39.000 0.214 0.000 1.059 52 F HN 0.270 nan 8.300 nan 0.000 0.490 53 T N 0.318 114.848 114.554 -0.041 0.000 2.737 53 T HA -0.305 4.045 4.350 0.000 0.000 0.269 53 T C 2.089 176.706 174.700 -0.137 0.000 1.040 53 T CA 1.771 63.752 62.100 -0.198 0.000 1.142 53 T CB -0.941 67.899 68.868 -0.046 0.000 0.861 53 T HN 0.560 nan 8.240 nan 0.000 0.456 54 R N 0.710 121.189 120.500 -0.035 0.000 2.115 54 R HA 0.114 4.454 4.340 0.000 0.000 0.230 54 R C 2.457 178.712 176.300 -0.075 0.000 1.111 54 R CA 1.207 57.281 56.100 -0.044 0.000 0.976 54 R CB -0.757 29.538 30.300 -0.009 0.000 0.870 54 R HN 0.414 nan 8.270 nan 0.000 0.445 55 L N 1.218 122.420 121.223 -0.035 0.000 2.093 55 L HA 0.020 4.360 4.340 0.000 0.000 0.208 55 L C 2.038 178.855 176.870 -0.088 0.000 1.085 55 L CA 1.448 56.272 54.840 -0.025 0.000 0.755 55 L CB -0.215 41.955 42.059 0.184 0.000 0.904 55 L HN 0.245 nan 8.230 nan 0.000 0.435 56 L N -0.603 120.500 121.223 -0.200 0.000 2.141 56 L HA -0.145 4.195 4.340 0.000 0.000 0.209 56 L C 1.787 178.628 176.870 -0.049 0.000 1.094 56 L CA 1.054 55.792 54.840 -0.169 0.000 0.763 56 L CB -0.595 41.263 42.059 -0.336 0.000 0.908 56 L HN 0.333 nan 8.230 nan 0.000 0.437 57 E N 0.320 120.456 120.200 -0.107 0.000 2.382 57 E HA 0.051 4.401 4.350 0.000 0.000 0.190 57 E C 1.271 177.685 176.600 -0.310 0.000 1.125 57 E CA 0.412 56.744 56.400 -0.112 0.000 0.929 57 E CB -0.072 29.568 29.700 -0.100 0.000 1.053 57 E HN 0.526 nan 8.360 nan 0.000 0.475 58 G N 2.313 110.869 108.800 -0.407 0.000 2.166 58 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 58 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 58 G C 0.216 174.899 174.900 -0.362 0.000 0.986 58 G CA 0.125 44.821 45.100 -0.673 0.000 0.683 58 G HN 0.270 nan 8.290 nan 0.000 0.527 59 R N 0.299 120.653 120.500 -0.242 0.000 2.369 59 R HA 0.511 4.851 4.340 0.000 0.000 0.310 59 R C 1.034 177.231 176.300 -0.171 0.000 1.141 59 R CA -0.594 55.398 56.100 -0.180 0.000 1.116 59 R CB 0.514 30.738 30.300 -0.128 0.000 1.135 59 R HN 0.327 nan 8.270 nan 0.000 0.529 60 L N 3.700 124.778 121.223 -0.242 0.000 2.474 60 L HA 0.174 4.514 4.340 0.000 0.000 0.259 60 L C -0.875 175.871 176.870 -0.208 0.000 1.232 60 L CA -1.507 53.152 54.840 -0.301 0.000 0.821 60 L CB 0.241 41.952 42.059 -0.580 0.000 1.108 60 L HN 0.318 nan 8.230 nan 0.000 0.495 61 P HA -0.079 nan 4.420 nan 0.000 0.236 61 P C 0.136 177.374 177.300 -0.105 0.000 1.177 61 P CA 0.709 63.727 63.100 -0.137 0.000 0.773 61 P CB 0.062 31.667 31.700 -0.159 0.000 0.878 62 D N 0.253 120.585 120.400 -0.114 0.000 2.881 62 D HA 0.114 4.754 4.640 0.000 0.000 0.240 62 D C 0.740 177.033 176.300 -0.013 0.000 1.249 62 D CA -0.666 53.316 54.000 -0.030 0.000 0.839 62 D CB -1.299 39.536 40.800 0.059 0.000 1.042 62 D HN 0.046 nan 8.370 nan 0.000 0.475 63 G N 0.221 108.999 108.800 -0.037 0.000 2.334 63 G HA2 0.098 4.058 3.960 0.000 0.000 0.279 63 G HA3 0.098 4.058 3.960 0.000 0.000 0.279 63 G C 0.163 175.057 174.900 -0.009 0.000 0.918 63 G CA 0.176 45.263 45.100 -0.023 0.000 1.314 63 G HN 1.149 nan 8.290 nan 0.000 0.463 64 A N 1.157 123.950 122.820 -0.044 0.000 2.508 64 A HA 0.594 4.914 4.320 0.000 0.000 0.297 64 A C -0.503 177.028 177.584 -0.087 0.000 1.036 64 A CA 0.076 52.100 52.037 -0.021 0.000 0.957 64 A CB 0.954 19.998 19.000 0.074 0.000 1.428 64 A HN 1.072 nan 8.150 nan 0.000 0.393 65 D N 1.440 121.800 120.400 -0.068 0.000 2.450 65 D HA 0.693 5.333 4.640 0.000 0.000 0.238 65 D C -0.068 176.186 176.300 -0.077 0.000 1.020 65 D CA -0.591 53.342 54.000 -0.112 0.000 1.010 65 D CB 1.615 42.341 40.800 -0.123 0.000 1.342 65 D HN 0.366 nan 8.370 nan 0.000 0.530 66 L N 0.073 121.216 121.223 -0.133 0.000 3.360 66 L HA 0.089 4.429 4.340 0.000 0.000 0.303 66 L C 0.664 177.480 176.870 -0.090 0.000 1.218 66 L CA -0.390 54.414 54.840 -0.060 0.000 1.059 66 L CB 0.560 42.635 42.059 0.027 0.000 1.468 66 L HN 0.438 nan 8.230 nan 0.000 0.614 67 S N 1.274 116.837 115.700 -0.227 0.000 2.553 67 S HA 0.039 4.509 4.470 0.000 0.000 0.293 67 S C 0.341 174.936 174.600 -0.008 0.000 1.296 67 S CA 0.088 58.190 58.200 -0.165 0.000 1.046 67 S CB 0.491 63.597 63.200 -0.157 0.000 0.810 67 S HN 0.315 nan 8.310 nan 0.000 0.505 68 R N 1.884 122.422 120.500 0.062 0.000 2.335 68 R HA 0.263 4.604 4.340 0.000 0.000 0.302 68 R C -0.601 175.722 176.300 0.039 0.000 1.147 68 R CA -0.506 55.628 56.100 0.056 0.000 1.111 68 R CB 0.798 31.146 30.300 0.080 0.000 1.122 68 R HN 0.590 nan 8.270 nan 0.000 0.557 69 M N 2.610 122.222 119.600 0.019 0.000 2.184 69 M HA 0.117 4.597 4.480 0.000 0.000 0.351 69 M C -0.097 176.212 176.300 0.014 0.000 1.395 69 M CA 0.172 55.479 55.300 0.012 0.000 1.117 69 M CB 0.696 33.298 32.600 0.003 0.000 1.708 69 M HN 0.332 nan 8.290 nan 0.000 0.468 70 Q N 2.925 122.733 119.800 0.014 0.000 2.269 70 Q HA 0.253 4.593 4.340 0.000 0.000 0.263 70 Q C -1.257 174.748 176.000 0.008 0.000 0.983 70 Q CA -0.062 55.749 55.803 0.012 0.000 0.777 70 Q CB 1.093 29.841 28.738 0.016 0.000 1.273 70 Q HN 0.696 nan 8.270 nan 0.000 0.440 71 D N 4.110 124.514 120.400 0.006 0.000 2.890 71 D HA -0.185 4.455 4.640 0.000 0.000 0.226 71 D C 0.226 176.527 176.300 0.002 0.000 1.207 71 D CA 1.834 55.836 54.000 0.004 0.000 0.764 71 D CB -0.951 39.852 40.800 0.004 0.000 0.948 71 D HN 1.218 nan 8.370 nan 0.000 0.404 72 G N 0.531 109.332 108.800 0.001 0.000 2.314 72 G HA2 -0.085 3.875 3.960 0.000 0.000 0.292 72 G HA3 -0.085 3.875 3.960 0.000 0.000 0.292 72 G C 0.137 175.037 174.900 -0.001 0.000 1.059 72 G CA 1.189 46.289 45.100 -0.001 0.000 0.982 72 G HN 1.549 nan 8.290 nan 0.000 0.505 73 S N -2.175 113.525 115.700 0.001 0.000 2.714 73 S HA 0.448 4.918 4.470 0.000 0.000 0.284 73 S C -1.129 173.476 174.600 0.009 0.000 1.019 73 S CA -0.462 57.739 58.200 0.002 0.000 0.856 73 S CB 1.146 64.347 63.200 0.002 0.000 1.075 73 S HN 1.184 nan 8.310 nan 0.000 0.455 74 N N 1.101 119.809 118.700 0.012 0.000 2.422 74 N HA 0.382 5.122 4.740 0.000 0.000 0.266 74 N C 0.403 175.940 175.510 0.046 0.000 1.007 74 N CA -0.880 52.187 53.050 0.028 0.000 0.941 74 N CB 0.879 39.380 38.487 0.024 0.000 1.115 74 N HN 0.731 nan 8.380 nan 0.000 0.492 75 R N 2.684 123.218 120.500 0.056 0.000 3.534 75 R HA 0.150 4.490 4.340 0.000 0.000 0.312 75 R C -0.398 175.949 176.300 0.078 0.000 1.419 75 R CA -0.581 55.550 56.100 0.052 0.000 1.262 75 R CB -0.363 29.958 30.300 0.035 0.000 1.437 75 R HN 0.470 nan 8.270 nan 0.000 0.627 76 H N 1.840 120.911 119.070 0.002 0.000 2.556 76 H HA 0.230 4.786 4.556 0.000 0.000 0.310 76 H C -0.471 174.859 175.328 0.003 0.000 1.057 76 H CA -0.779 55.271 56.048 0.004 0.000 1.264 76 H CB 1.036 30.793 29.762 -0.007 0.000 1.404 76 H HN 0.078 nan 8.280 nan 0.000 0.462 77 R N 6.289 126.521 120.500 -0.448 0.000 2.976 77 R HA -0.054 4.286 4.340 0.000 0.000 0.354 77 R C -1.916 174.206 176.300 -0.297 0.000 0.794 77 R CA -1.175 54.747 56.100 -0.296 0.000 1.085 77 R CB -0.600 29.567 30.300 -0.221 0.000 0.896 77 R HN 0.620 nan 8.270 nan 0.000 0.393 78 P HA -0.168 nan 4.420 nan 0.000 0.208 78 P C 0.499 177.776 177.300 -0.039 0.000 1.180 78 P CA 1.759 64.864 63.100 0.009 0.000 0.935 78 P CB 0.298 32.010 31.700 0.019 0.000 0.785 79 G N -4.128 104.645 108.800 -0.045 0.000 2.341 79 G HA2 0.413 4.373 3.960 0.000 0.000 0.299 79 G HA3 0.413 4.373 3.960 0.000 0.000 0.299 79 G C -1.941 172.987 174.900 0.047 0.000 1.274 79 G CA -0.776 44.219 45.100 -0.175 0.000 0.853 79 G HN 0.074 nan 8.290 nan 0.000 0.493 80 Y N -0.187 120.239 120.300 0.210 0.000 2.468 80 Y HA 0.583 5.133 4.550 0.000 0.000 0.342 80 Y C -0.644 175.374 175.900 0.196 0.000 1.021 80 Y CA -1.055 57.163 58.100 0.195 0.000 1.079 80 Y CB 2.646 41.236 38.460 0.217 0.000 1.226 80 Y HN 0.370 nan 8.280 nan 0.000 0.460 81 D N 3.494 124.093 120.400 0.332 0.000 2.461 81 D HA 0.252 4.892 4.640 0.000 0.000 0.240 81 D C -1.255 175.110 176.300 0.110 0.000 1.094 81 D CA -0.245 53.905 54.000 0.250 0.000 0.868 81 D CB 0.825 41.815 40.800 0.317 0.000 1.062 81 D HN 0.524 nan 8.370 nan 0.000 0.530 82 L N 3.824 125.087 121.223 0.067 0.000 2.288 82 L HA 0.274 4.614 4.340 0.000 0.000 0.283 82 L C 0.329 177.071 176.870 -0.213 0.000 1.072 82 L CA -0.403 54.365 54.840 -0.119 0.000 0.862 82 L CB 0.945 42.975 42.059 -0.048 0.000 1.245 82 L HN 0.174 nan 8.230 nan 0.000 0.432 83 T N 2.836 117.187 114.554 -0.337 0.000 2.749 83 T HA 0.394 4.744 4.350 0.000 0.000 0.295 83 T C -0.299 174.101 174.700 -0.501 0.000 0.936 83 T CA -0.017 61.853 62.100 -0.383 0.000 1.060 83 T CB 0.179 68.799 68.868 -0.412 0.000 0.904 83 T HN 0.079 nan 8.240 nan 0.000 0.500 84 F N 2.258 122.019 119.950 -0.316 0.000 2.361 84 F HA 0.402 4.929 4.527 0.000 0.000 0.364 84 F C 0.909 176.527 175.800 -0.303 0.000 1.117 84 F CA -0.731 56.981 58.000 -0.480 0.000 1.071 84 F CB 1.120 39.632 39.000 -0.814 0.000 1.188 84 F HN 0.416 nan 8.300 nan 0.000 0.464 85 S N 2.018 117.653 115.700 -0.109 0.000 2.565 85 S HA 0.842 5.312 4.470 0.000 0.000 0.290 85 S C -0.099 174.582 174.600 0.135 0.000 1.150 85 S CA -0.803 57.415 58.200 0.030 0.000 1.058 85 S CB 1.672 64.817 63.200 -0.093 0.000 1.032 85 S HN 0.692 nan 8.310 nan 0.000 0.510 86 A N 2.929 125.877 122.820 0.212 0.000 2.294 86 A HA 0.821 5.141 4.320 0.000 0.000 0.330 86 A C -2.598 174.969 177.584 -0.029 0.000 1.133 86 A CA -2.115 50.035 52.037 0.189 0.000 0.836 86 A CB -0.138 19.060 19.000 0.330 0.000 1.190 86 A HN 0.573 nan 8.150 nan 0.000 0.492 87 P HA 0.011 nan 4.420 nan 0.000 0.266 87 P C 0.105 177.306 177.300 -0.164 0.000 1.193 87 P CA 0.052 62.969 63.100 -0.303 0.000 0.770 87 P CB 0.701 32.012 31.700 -0.648 0.000 0.836 88 K N 2.639 122.955 120.400 -0.141 0.000 2.063 88 K HA -0.161 4.159 4.320 0.000 0.000 0.208 88 K C 2.175 178.704 176.600 -0.118 0.000 1.048 88 K CA 2.236 58.446 56.287 -0.128 0.000 0.928 88 K CB -0.992 31.450 32.500 -0.096 0.000 0.713 88 K HN 0.556 nan 8.250 nan 0.000 0.442 89 S N -0.707 114.948 115.700 -0.074 0.000 2.383 89 S HA -0.135 4.335 4.470 0.000 0.000 0.229 89 S C 2.037 176.630 174.600 -0.011 0.000 1.030 89 S CA 1.477 59.664 58.200 -0.022 0.000 1.002 89 S CB -0.711 62.512 63.200 0.039 0.000 0.829 89 S HN 0.048 nan 8.310 nan 0.000 0.467 90 V N 1.982 121.880 119.914 -0.027 0.000 2.270 90 V HA -0.122 3.998 4.120 0.000 0.000 0.245 90 V C 2.920 178.988 176.094 -0.044 0.000 1.043 90 V CA 2.077 64.365 62.300 -0.020 0.000 1.014 90 V CB -1.209 30.623 31.823 0.016 0.000 0.645 90 V HN 0.579 nan 8.190 nan 0.000 0.447 91 S N -0.357 115.303 115.700 -0.066 0.000 2.392 91 S HA -0.302 4.168 4.470 0.000 0.000 0.232 91 S C 1.920 176.424 174.600 -0.160 0.000 1.041 91 S CA 2.116 60.255 58.200 -0.102 0.000 1.026 91 S CB -0.404 62.711 63.200 -0.141 0.000 0.845 91 S HN 0.453 nan 8.310 nan 0.000 0.465 92 M N -0.222 119.268 119.600 -0.183 0.000 2.077 92 M HA -0.075 4.405 4.480 0.000 0.000 0.261 92 M C 2.356 178.640 176.300 -0.027 0.000 1.070 92 M CA 1.443 56.637 55.300 -0.176 0.000 1.125 92 M CB -0.313 32.208 32.600 -0.131 0.000 1.339 92 M HN 0.284 nan 8.290 nan 0.000 0.409 93 M N 0.164 119.779 119.600 0.024 0.000 2.175 93 M HA -0.037 4.443 4.480 0.000 0.000 0.264 93 M C 1.955 178.276 176.300 0.035 0.000 1.063 93 M CA 1.606 56.952 55.300 0.076 0.000 1.119 93 M CB -0.495 32.123 32.600 0.031 0.000 1.377 93 M HN 0.250 nan 8.290 nan 0.000 0.415 94 A N 0.823 123.637 122.820 -0.009 0.000 1.836 94 A HA -0.006 4.314 4.320 0.000 0.000 0.212 94 A C 1.291 178.879 177.584 0.007 0.000 1.243 94 A CA 1.397 53.434 52.037 -0.002 0.000 0.620 94 A CB -1.001 17.990 19.000 -0.014 0.000 0.889 94 A HN 0.589 nan 8.150 nan 0.000 0.463 95 M N -1.391 118.201 119.600 -0.014 0.000 2.157 95 M HA 0.426 4.906 4.480 0.000 0.000 0.304 95 M C 0.788 177.096 176.300 0.014 0.000 1.171 95 M CA 0.225 55.528 55.300 0.005 0.000 1.157 95 M CB 0.160 32.765 32.600 0.008 0.000 1.403 95 M HN 1.210 nan 8.290 nan 0.000 0.473 96 L N -1.555 119.707 121.223 0.065 0.000 4.769 96 L HA -0.236 4.104 4.340 0.000 0.000 0.446 96 L C 0.610 177.535 176.870 0.091 0.000 1.100 96 L CA 2.040 56.939 54.840 0.099 0.000 0.941 96 L CB -2.560 39.563 42.059 0.108 0.000 1.821 96 L HN 1.048 nan 8.230 nan 0.000 0.948 97 G N -2.518 106.327 108.800 0.075 0.000 2.833 97 G HA2 0.557 4.517 3.960 0.000 0.000 0.214 97 G HA3 0.557 4.517 3.960 0.000 0.000 0.214 97 G C 1.458 176.410 174.900 0.088 0.000 1.075 97 G CA 0.873 46.033 45.100 0.101 0.000 0.799 97 G HN 1.559 nan 8.290 nan 0.000 0.541 98 G N 0.783 109.623 108.800 0.066 0.000 3.586 98 G HA2 -0.314 3.646 3.960 0.000 0.000 0.212 98 G HA3 -0.314 3.646 3.960 0.000 0.000 0.212 98 G C 0.315 175.248 174.900 0.055 0.000 1.411 98 G CA 0.305 45.438 45.100 0.055 0.000 0.898 98 G HN 0.507 nan 8.290 nan 0.000 0.575 99 D N 2.402 122.850 120.400 0.080 0.000 2.503 99 D HA 0.119 4.759 4.640 0.000 0.000 0.280 99 D C 1.267 177.604 176.300 0.062 0.000 1.405 99 D CA 0.573 54.628 54.000 0.092 0.000 1.049 99 D CB 0.068 40.972 40.800 0.172 0.000 1.127 99 D HN 0.588 nan 8.370 nan 0.000 0.551 100 K N 2.773 123.199 120.400 0.043 0.000 2.437 100 K HA 0.107 4.427 4.320 0.000 0.000 0.198 100 K C 1.697 178.315 176.600 0.031 0.000 1.024 100 K CA -0.200 56.102 56.287 0.026 0.000 1.148 100 K CB 0.665 33.171 32.500 0.011 0.000 0.860 100 K HN 0.264 nan 8.250 nan 0.000 0.515 101 R N 0.510 121.040 120.500 0.049 0.000 2.090 101 R HA 0.005 4.345 4.340 0.000 0.000 0.228 101 R C 1.935 178.270 176.300 0.058 0.000 1.110 101 R CA 0.837 56.968 56.100 0.053 0.000 0.973 101 R CB -0.328 30.015 30.300 0.071 0.000 0.869 101 R HN 0.137 nan 8.270 nan 0.000 0.440 102 L N 0.666 121.926 121.223 0.061 0.000 2.127 102 L HA -0.198 4.142 4.340 0.000 0.000 0.211 102 L C 2.278 179.196 176.870 0.079 0.000 1.089 102 L CA 1.298 56.171 54.840 0.055 0.000 0.757 102 L CB -0.500 41.566 42.059 0.012 0.000 0.899 102 L HN 0.177 nan 8.230 nan 0.000 0.434 103 I N -0.387 120.214 120.570 0.051 0.000 2.315 103 I HA -0.265 3.905 4.170 0.000 0.000 0.248 103 I C 2.089 178.247 176.117 0.069 0.000 1.117 103 I CA 1.082 62.405 61.300 0.038 0.000 1.404 103 I CB -0.457 37.534 38.000 -0.015 0.000 1.071 103 I HN 0.259 nan 8.210 nan 0.000 0.419 104 D N 1.334 121.764 120.400 0.050 0.000 2.117 104 D HA -0.155 4.485 4.640 0.000 0.000 0.197 104 D C 2.293 178.630 176.300 0.063 0.000 0.987 104 D CA 1.633 55.660 54.000 0.044 0.000 0.829 104 D CB -0.125 40.691 40.800 0.028 0.000 0.961 104 D HN 0.377 nan 8.370 nan 0.000 0.460 105 A N 1.280 124.143 122.820 0.072 0.000 1.845 105 A HA -0.244 4.076 4.320 0.000 0.000 0.215 105 A C 2.118 179.759 177.584 0.096 0.000 1.195 105 A CA 1.760 53.834 52.037 0.061 0.000 0.616 105 A CB -1.072 17.961 19.000 0.055 0.000 0.832 105 A HN 0.313 nan 8.150 nan 0.000 0.443 106 H N 0.752 119.850 119.070 0.046 0.000 2.267 106 H HA -0.206 4.350 4.556 0.000 0.000 0.291 106 H C 1.877 177.270 175.328 0.109 0.000 1.094 106 H CA 2.446 58.559 56.048 0.108 0.000 1.227 106 H CB -0.703 29.127 29.762 0.114 0.000 1.351 106 H HN 0.668 nan 8.280 nan 0.000 0.483 107 N N 0.130 119.031 118.700 0.335 0.000 2.149 107 N HA -0.175 4.565 4.740 0.000 0.000 0.188 107 N C 2.100 177.659 175.510 0.081 0.000 1.019 107 N CA 1.062 54.228 53.050 0.194 0.000 0.857 107 N CB -0.130 38.413 38.487 0.093 0.000 0.997 107 N HN 0.564 nan 8.380 nan 0.000 0.426 108 Q N 0.056 119.894 119.800 0.063 0.000 2.297 108 Q HA 0.036 4.377 4.340 0.000 0.000 0.204 108 Q C 2.027 178.053 176.000 0.043 0.000 0.962 108 Q CA 0.816 56.639 55.803 0.035 0.000 0.879 108 Q CB 0.110 28.857 28.738 0.014 0.000 0.947 108 Q HN 0.417 nan 8.270 nan 0.000 0.462 109 A N 0.066 122.905 122.820 0.032 0.000 1.874 109 A HA -0.075 4.245 4.320 0.000 0.000 0.214 109 A C 2.252 179.907 177.584 0.118 0.000 1.189 109 A CA 0.763 52.828 52.037 0.048 0.000 0.615 109 A CB -0.559 18.328 19.000 -0.188 0.000 0.830 109 A HN 0.174 nan 8.150 nan 0.000 0.443 110 V N 1.118 121.029 119.914 -0.004 0.000 2.282 110 V HA -0.303 3.817 4.120 0.000 0.000 0.249 110 V C 2.193 178.122 176.094 -0.274 0.000 1.057 110 V CA 2.427 64.517 62.300 -0.351 0.000 1.032 110 V CB -0.848 30.791 31.823 -0.307 0.000 0.645 110 V HN 0.526 nan 8.190 nan 0.000 0.447 111 D N -0.564 119.779 120.400 -0.095 0.000 2.123 111 D HA -0.214 4.426 4.640 0.000 0.000 0.196 111 D C 1.931 178.224 176.300 -0.013 0.000 0.992 111 D CA 1.636 55.605 54.000 -0.051 0.000 0.833 111 D CB -0.293 40.509 40.800 0.004 0.000 0.954 111 D HN 0.511 nan 8.370 nan 0.000 0.455 112 F N 1.722 121.615 119.950 -0.095 0.000 2.134 112 F HA -0.103 4.424 4.527 0.000 0.000 0.299 112 F C 2.169 177.926 175.800 -0.071 0.000 1.097 112 F CA 1.461 59.424 58.000 -0.061 0.000 1.264 112 F CB -0.369 38.608 39.000 -0.038 0.000 1.001 112 F HN -0.077 nan 8.300 nan 0.000 0.479 113 A N 0.134 122.727 122.820 -0.378 0.000 1.841 113 A HA -0.083 4.237 4.320 0.000 0.000 0.214 113 A C 2.312 179.623 177.584 -0.454 0.000 1.195 113 A CA 1.782 53.528 52.037 -0.486 0.000 0.611 113 A CB -1.450 17.351 19.000 -0.331 0.000 0.835 113 A HN 0.237 nan 8.150 nan 0.000 0.443 114 V N 0.417 120.103 119.914 -0.379 0.000 2.546 114 V HA -0.287 3.833 4.120 0.000 0.000 0.254 114 V C 2.538 178.523 176.094 -0.181 0.000 1.076 114 V CA 2.249 64.408 62.300 -0.236 0.000 1.087 114 V CB -0.867 30.852 31.823 -0.173 0.000 0.674 114 V HN 0.495 nan 8.190 nan 0.000 0.470 115 R N -0.755 119.630 120.500 -0.191 0.000 2.276 115 R HA -0.047 4.293 4.340 0.000 0.000 0.203 115 R C 2.147 178.365 176.300 -0.137 0.000 1.017 115 R CA 0.555 56.583 56.100 -0.120 0.000 1.010 115 R CB 0.005 30.264 30.300 -0.069 0.000 0.900 115 R HN 0.545 nan 8.270 nan 0.000 0.469 116 Q N -0.256 119.396 119.800 -0.247 0.000 2.259 116 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 116 Q C 2.221 178.160 176.000 -0.101 0.000 0.938 116 Q CA 0.703 56.413 55.803 -0.156 0.000 0.872 116 Q CB -0.217 28.404 28.738 -0.196 0.000 0.971 116 Q HN 0.099 nan 8.270 nan 0.000 0.494 117 V N 2.019 121.704 119.914 -0.381 0.000 2.490 117 V HA -0.220 3.900 4.120 0.000 0.000 0.250 117 V C 2.247 178.396 176.094 0.092 0.000 1.061 117 V CA 1.883 63.989 62.300 -0.324 0.000 1.064 117 V CB -0.411 31.149 31.823 -0.438 0.000 0.670 117 V HN 0.412 nan 8.190 nan 0.000 0.461 118 E N -0.004 120.213 120.200 0.028 0.000 2.268 118 E HA -0.144 4.206 4.350 0.000 0.000 0.195 118 E C 2.155 178.805 176.600 0.083 0.000 0.995 118 E CA 0.908 57.346 56.400 0.064 0.000 0.836 118 E CB -0.098 29.612 29.700 0.018 0.000 0.763 118 E HN 0.609 nan 8.360 nan 0.000 0.491 119 A N 0.371 123.244 122.820 0.087 0.000 2.172 119 A HA -0.054 4.266 4.320 0.000 0.000 0.216 119 A C 1.906 179.578 177.584 0.148 0.000 1.154 119 A CA 0.578 52.673 52.037 0.096 0.000 0.701 119 A CB -0.147 18.906 19.000 0.089 0.000 0.789 119 A HN 0.241 nan 8.150 nan 0.000 0.465 120 L N -1.177 120.193 121.223 0.246 0.000 2.298 120 L HA 0.194 4.534 4.340 0.000 0.000 0.209 120 L C 1.607 178.695 176.870 0.363 0.000 1.084 120 L CA 0.131 55.170 54.840 0.331 0.000 0.816 120 L CB -0.643 41.678 42.059 0.437 0.000 0.967 120 L HN 0.364 nan 8.230 nan 0.000 0.460 121 A N 1.075 124.040 122.820 0.243 0.000 2.632 121 A HA 0.155 4.475 4.320 0.000 0.000 0.231 121 A C 0.538 178.088 177.584 -0.056 0.000 1.027 121 A CA 1.213 53.139 52.037 -0.184 0.000 0.759 121 A CB -0.178 18.693 19.000 -0.216 0.000 0.939 121 A HN 0.525 nan 8.150 nan 0.000 0.505 122 S N -0.054 115.577 115.700 -0.115 0.000 2.656 122 S HA 0.715 5.185 4.470 0.000 0.000 0.265 122 S C -0.640 173.956 174.600 -0.007 0.000 1.110 122 S CA 0.001 58.183 58.200 -0.030 0.000 0.821 122 S CB 1.260 64.491 63.200 0.052 0.000 1.099 122 S HN 1.870 nan 8.310 nan 0.000 0.471 123 T N 0.022 114.578 114.554 0.003 0.000 2.900 123 T HA 0.614 4.964 4.350 0.000 0.000 0.303 123 T C -1.376 173.363 174.700 0.065 0.000 1.142 123 T CA -0.637 61.494 62.100 0.051 0.000 1.007 123 T CB 1.766 70.674 68.868 0.066 0.000 1.156 123 T HN 0.793 nan 8.240 nan 0.000 0.490 124 R N 2.248 122.799 120.500 0.085 0.000 2.254 124 R HA 0.693 5.033 4.340 0.000 0.000 0.318 124 R C -1.341 175.013 176.300 0.090 0.000 1.031 124 R CA -0.448 55.700 56.100 0.081 0.000 0.905 124 R CB 0.954 31.299 30.300 0.076 0.000 1.050 124 R HN 0.386 nan 8.270 nan 0.000 0.456 125 V N 6.991 126.960 119.914 0.091 0.000 2.668 125 V HA 0.350 4.470 4.120 0.000 0.000 0.304 125 V C -0.594 175.541 176.094 0.069 0.000 1.071 125 V CA -0.871 61.484 62.300 0.092 0.000 0.894 125 V CB 1.941 33.848 31.823 0.140 0.000 1.008 125 V HN 0.856 nan 8.190 nan 0.000 0.425 126 M N 5.391 125.022 119.600 0.051 0.000 2.209 126 M HA 0.755 5.235 4.480 0.000 0.000 0.355 126 M C -0.463 175.857 176.300 0.032 0.000 1.171 126 M CA -0.060 55.264 55.300 0.039 0.000 1.069 126 M CB 1.414 34.033 32.600 0.033 0.000 1.622 126 M HN 0.636 nan 8.290 nan 0.000 0.459 127 T N -0.635 113.937 114.554 0.030 0.000 2.985 127 T HA 0.435 4.786 4.350 0.000 0.000 0.315 127 T C -0.738 173.973 174.700 0.019 0.000 1.001 127 T CA -0.594 61.519 62.100 0.022 0.000 1.016 127 T CB 0.671 69.555 68.868 0.025 0.000 0.993 127 T HN 0.828 nan 8.240 nan 0.000 0.454 128 D N 1.855 122.264 120.400 0.015 0.000 2.956 128 D HA -0.095 4.545 4.640 0.000 0.000 0.223 128 D C 1.364 177.672 176.300 0.014 0.000 1.102 128 D CA 1.981 55.989 54.000 0.013 0.000 0.797 128 D CB -1.565 39.242 40.800 0.012 0.000 1.094 128 D HN 1.577 nan 8.370 nan 0.000 0.438 129 G N -0.196 108.613 108.800 0.015 0.000 2.267 129 G HA2 -0.374 3.586 3.960 0.000 0.000 0.257 129 G HA3 -0.374 3.586 3.960 0.000 0.000 0.257 129 G C 0.221 175.132 174.900 0.018 0.000 0.998 129 G CA 0.748 45.857 45.100 0.015 0.000 0.620 129 G HN 0.722 nan 8.290 nan 0.000 0.529 130 Q N 0.772 120.584 119.800 0.019 0.000 2.349 130 Q HA 0.604 4.944 4.340 0.000 0.000 0.254 130 Q C 0.012 176.028 176.000 0.027 0.000 0.980 130 Q CA 0.038 55.854 55.803 0.021 0.000 0.924 130 Q CB 1.294 30.044 28.738 0.021 0.000 1.209 130 Q HN 0.720 nan 8.270 nan 0.000 0.445 131 S N 2.868 118.585 115.700 0.028 0.000 2.452 131 S HA 0.435 4.905 4.470 0.000 0.000 0.284 131 S C -0.610 174.012 174.600 0.036 0.000 1.171 131 S CA -0.674 57.547 58.200 0.035 0.000 1.064 131 S CB 0.716 63.937 63.200 0.034 0.000 0.967 131 S HN 0.795 nan 8.310 nan 0.000 0.484 132 E N 1.378 121.604 120.200 0.043 0.000 2.383 132 E HA 0.503 4.853 4.350 0.000 0.000 0.275 132 E C -1.330 175.300 176.600 0.050 0.000 0.918 132 E CA -1.114 55.312 56.400 0.042 0.000 0.764 132 E CB 1.058 30.780 29.700 0.037 0.000 1.252 132 E HN 0.382 nan 8.360 nan 0.000 0.449 133 T N 1.177 115.760 114.554 0.048 0.000 2.869 133 T HA 0.309 4.659 4.350 0.000 0.000 0.295 133 T C -0.367 174.350 174.700 0.027 0.000 0.987 133 T CA -0.478 61.652 62.100 0.050 0.000 1.109 133 T CB 0.851 69.758 68.868 0.065 0.000 0.932 133 T HN 0.302 nan 8.240 nan 0.000 0.518 134 V N 5.274 125.185 119.914 -0.005 0.000 2.334 134 V HA 0.270 4.390 4.120 0.000 0.000 0.281 134 V C 0.374 176.388 176.094 -0.133 0.000 1.016 134 V CA -0.872 61.385 62.300 -0.072 0.000 0.832 134 V CB 1.037 32.789 31.823 -0.119 0.000 0.999 134 V HN 0.790 nan 8.190 nan 0.000 0.439 135 L N 5.023 126.203 121.223 -0.072 0.000 2.640 135 L HA -0.036 4.304 4.340 0.000 0.000 0.280 135 L C 1.484 178.278 176.870 -0.127 0.000 1.229 135 L CA 0.684 55.491 54.840 -0.055 0.000 0.919 135 L CB 0.148 42.200 42.059 -0.011 0.000 1.168 135 L HN 0.761 nan 8.230 nan 0.000 0.496 136 T N 1.362 115.849 114.554 -0.112 0.000 3.266 136 T HA 0.260 4.610 4.350 0.000 0.000 0.215 136 T C 1.220 175.879 174.700 -0.069 0.000 0.957 136 T CA 0.573 62.595 62.100 -0.130 0.000 1.730 136 T CB 0.146 68.951 68.868 -0.106 0.000 1.427 136 T HN 0.929 nan 8.240 nan 0.000 0.445 137 G N 1.256 110.030 108.800 -0.042 0.000 3.382 137 G HA2 -0.060 3.900 3.960 0.000 0.000 0.214 137 G HA3 -0.060 3.900 3.960 0.000 0.000 0.214 137 G C 0.047 174.944 174.900 -0.005 0.000 1.025 137 G CA 0.077 45.168 45.100 -0.014 0.000 0.869 137 G HN 0.752 nan 8.290 nan 0.000 0.458 138 N N -0.226 118.468 118.700 -0.010 0.000 2.563 138 N HA 0.849 5.589 4.740 0.000 0.000 0.288 138 N C -0.461 175.061 175.510 0.021 0.000 1.246 138 N CA -0.750 52.312 53.050 0.020 0.000 0.946 138 N CB 1.632 40.144 38.487 0.041 0.000 1.213 138 N HN 0.332 nan 8.380 nan 0.000 0.578 139 L N -1.409 119.853 121.223 0.066 0.000 2.794 139 L HA 0.355 4.695 4.340 0.000 0.000 0.261 139 L C -1.633 175.315 176.870 0.130 0.000 0.989 139 L CA -1.173 53.707 54.840 0.066 0.000 0.900 139 L CB 2.364 44.440 42.059 0.028 0.000 1.473 139 L HN 0.376 nan 8.230 nan 0.000 0.414 140 V N 2.217 122.219 119.914 0.146 0.000 2.275 140 V HA 0.489 4.609 4.120 0.000 0.000 0.272 140 V C -0.080 176.157 176.094 0.239 0.000 1.028 140 V CA -0.128 62.295 62.300 0.205 0.000 0.810 140 V CB 1.074 33.004 31.823 0.178 0.000 1.043 140 V HN 0.584 nan 8.190 nan 0.000 0.453 141 M N 3.276 123.005 119.600 0.216 0.000 2.578 141 M HA 0.832 5.313 4.480 0.000 0.000 0.321 141 M C -0.197 176.088 176.300 -0.026 0.000 1.182 141 M CA -0.565 54.811 55.300 0.128 0.000 0.965 141 M CB 2.457 35.102 32.600 0.075 0.000 1.694 141 M HN 0.535 nan 8.290 nan 0.000 0.461 142 A N 3.699 126.370 122.820 -0.249 0.000 2.545 142 A HA 0.665 4.985 4.320 0.000 0.000 0.300 142 A C -0.944 176.230 177.584 -0.684 0.000 1.252 142 A CA -0.693 50.873 52.037 -0.784 0.000 0.753 142 A CB 0.365 18.572 19.000 -1.321 0.000 1.144 142 A HN 0.845 nan 8.150 nan 0.000 0.457 143 L N 1.885 122.726 121.223 -0.637 0.000 2.305 143 L HA 0.632 4.972 4.340 0.000 0.000 0.281 143 L C -0.923 175.547 176.870 -0.668 0.000 1.085 143 L CA -0.248 54.345 54.840 -0.412 0.000 0.813 143 L CB 0.442 42.365 42.059 -0.226 0.000 1.157 143 L HN 0.545 nan 8.230 nan 0.000 0.436 144 F N 0.838 120.649 119.950 -0.232 0.000 2.546 144 F HA 0.442 4.969 4.527 0.000 0.000 0.320 144 F C 0.231 175.967 175.800 -0.106 0.000 1.076 144 F CA -0.756 57.137 58.000 -0.178 0.000 0.928 144 F CB 1.527 40.422 39.000 -0.174 0.000 1.189 144 F HN 0.415 nan 8.300 nan 0.000 0.465 145 N N 1.222 119.997 118.700 0.124 0.000 2.372 145 N HA 0.397 5.137 4.740 0.000 0.000 0.285 145 N C -1.055 174.597 175.510 0.237 0.000 1.008 145 N CA -0.722 52.348 53.050 0.034 0.000 0.880 145 N CB 1.620 40.059 38.487 -0.080 0.000 1.239 145 N HN 0.697 nan 8.380 nan 0.000 0.484 146 H N -0.148 118.761 119.070 -0.269 0.000 2.960 146 H HA 0.238 4.794 4.556 0.000 0.000 0.302 146 H C -0.329 174.864 175.328 -0.226 0.000 1.515 146 H CA -0.801 55.102 56.048 -0.242 0.000 1.431 146 H CB 1.625 31.204 29.762 -0.303 0.000 1.890 146 H HN 0.694 nan 8.280 nan 0.000 0.762 147 D N -1.515 118.978 120.400 0.155 0.000 2.497 147 D HA 0.101 4.742 4.640 0.000 0.000 0.256 147 D C -0.581 175.923 176.300 0.340 0.000 1.273 147 D CA 0.085 54.212 54.000 0.212 0.000 0.812 147 D CB 0.575 41.491 40.800 0.193 0.000 1.190 147 D HN 0.226 nan 8.370 nan 0.000 0.524 148 T N 0.321 115.128 114.554 0.422 0.000 2.876 148 T HA 0.612 4.962 4.350 0.000 0.000 0.289 148 T C -0.190 174.699 174.700 0.314 0.000 1.014 148 T CA -0.578 61.749 62.100 0.378 0.000 0.986 148 T CB 1.858 70.915 68.868 0.316 0.000 1.021 148 T HN 0.209 nan 8.240 nan 0.000 0.458 149 S N 2.422 118.234 115.700 0.187 0.000 2.686 149 S HA 0.417 4.888 4.470 0.000 0.000 0.270 149 S C 1.392 176.055 174.600 0.104 0.000 1.194 149 S CA -0.836 57.411 58.200 0.079 0.000 0.990 149 S CB 0.914 64.129 63.200 0.025 0.000 1.029 149 S HN 0.689 nan 8.310 nan 0.000 0.560 150 R N 1.188 121.732 120.500 0.073 0.000 2.097 150 R HA -0.121 4.219 4.340 0.000 0.000 0.236 150 R C 1.125 177.475 176.300 0.083 0.000 1.135 150 R CA 2.034 58.186 56.100 0.085 0.000 0.934 150 R CB -0.779 29.562 30.300 0.067 0.000 0.846 150 R HN 0.861 nan 8.270 nan 0.000 0.431 151 D N 1.294 121.745 120.400 0.084 0.000 2.346 151 D HA -0.072 4.569 4.640 0.000 0.000 0.248 151 D C -0.530 175.840 176.300 0.118 0.000 1.173 151 D CA 0.120 54.178 54.000 0.097 0.000 0.878 151 D CB -0.275 40.584 40.800 0.097 0.000 0.919 151 D HN 0.228 nan 8.370 nan 0.000 0.513 152 Q N 0.164 120.034 119.800 0.117 0.000 2.449 152 Q HA -0.139 4.201 4.340 0.000 0.000 0.351 152 Q C -0.685 175.540 176.000 0.375 0.000 1.456 152 Q CA 0.779 56.692 55.803 0.182 0.000 0.951 152 Q CB -0.737 28.032 28.738 0.052 0.000 1.153 152 Q HN 0.451 nan 8.270 nan 0.000 0.341 153 E N 0.186 120.588 120.200 0.337 0.000 2.410 153 E HA 0.444 4.794 4.350 0.000 0.000 0.269 153 E C -2.578 173.970 176.600 -0.088 0.000 0.937 153 E CA -2.388 54.135 56.400 0.204 0.000 0.793 153 E CB 1.202 30.942 29.700 0.067 0.000 1.314 153 E HN -0.071 nan 8.360 nan 0.000 0.447 154 P HA 0.125 nan 4.420 nan 0.000 0.263 154 P C -0.867 176.208 177.300 -0.376 0.000 1.601 154 P CA 0.348 62.902 63.100 -0.910 0.000 1.161 154 P CB 0.048 30.913 31.700 -1.391 0.000 1.730 155 Q N 3.175 122.914 119.800 -0.103 0.000 2.394 155 Q HA 0.347 4.687 4.340 0.000 0.000 0.261 155 Q C -1.246 174.910 176.000 0.259 0.000 1.023 155 Q CA -1.028 54.787 55.803 0.019 0.000 0.720 155 Q CB 0.946 29.669 28.738 -0.025 0.000 1.241 155 Q HN 0.204 nan 8.270 nan 0.000 0.483 156 L N 6.171 127.490 121.223 0.160 0.000 2.319 156 L HA 0.390 4.730 4.340 0.000 0.000 0.280 156 L C -0.983 176.058 176.870 0.284 0.000 1.099 156 L CA 0.473 55.393 54.840 0.133 0.000 0.828 156 L CB 0.358 42.409 42.059 -0.014 0.000 1.150 156 L HN 0.673 nan 8.230 nan 0.000 0.442 157 H N 1.357 120.433 119.070 0.010 0.000 2.960 157 H HA 0.631 5.187 4.556 0.000 0.000 0.323 157 H C -1.279 174.076 175.328 0.046 0.000 1.326 157 H CA -1.008 55.104 56.048 0.106 0.000 1.124 157 H CB 1.208 30.961 29.762 -0.014 0.000 1.853 157 H HN 0.426 nan 8.280 nan 0.000 0.536 158 T N 1.201 115.856 114.554 0.167 0.000 2.921 158 T HA 0.245 4.595 4.350 0.000 0.000 0.297 158 T C -0.753 173.957 174.700 0.017 0.000 1.013 158 T CA -0.657 61.494 62.100 0.085 0.000 0.990 158 T CB 0.953 69.934 68.868 0.189 0.000 1.023 158 T HN 0.486 nan 8.240 nan 0.000 0.447 159 H N 2.029 121.058 119.070 -0.069 0.000 2.741 159 H HA 0.424 4.980 4.556 0.000 0.000 0.282 159 H C 0.092 175.414 175.328 -0.010 0.000 1.122 159 H CA -0.489 55.509 56.048 -0.084 0.000 1.293 159 H CB 0.772 30.337 29.762 -0.329 0.000 1.415 159 H HN 0.704 nan 8.280 nan 0.000 0.472 160 A N 5.095 127.999 122.820 0.141 0.000 2.805 160 A HA 0.198 4.519 4.320 0.000 0.000 0.301 160 A C 0.527 178.198 177.584 0.145 0.000 1.557 160 A CA -0.525 51.593 52.037 0.134 0.000 1.254 160 A CB -0.638 18.497 19.000 0.225 0.000 1.114 160 A HN 0.445 nan 8.150 nan 0.000 0.553 161 V N 3.513 123.506 119.914 0.131 0.000 2.397 161 V HA 0.023 4.144 4.120 0.000 0.000 0.262 161 V C 0.393 176.631 176.094 0.239 0.000 1.047 161 V CA -0.001 62.433 62.300 0.223 0.000 1.003 161 V CB 0.688 32.708 31.823 0.328 0.000 1.037 161 V HN 0.475 nan 8.190 nan 0.000 0.480 162 V N 5.932 125.991 119.914 0.243 0.000 2.221 162 V HA 0.382 4.502 4.120 0.000 0.000 0.258 162 V C 1.112 177.270 176.094 0.107 0.000 1.179 162 V CA -0.423 61.998 62.300 0.202 0.000 1.022 162 V CB 0.279 32.279 31.823 0.294 0.000 1.228 162 V HN 0.972 nan 8.190 nan 0.000 0.487 163 A N 3.470 126.388 122.820 0.163 0.000 2.624 163 A HA -0.095 4.225 4.320 0.000 0.000 0.231 163 A C 0.937 178.496 177.584 -0.042 0.000 1.034 163 A CA 0.399 52.496 52.037 0.101 0.000 0.754 163 A CB -0.225 18.882 19.000 0.179 0.000 0.953 163 A HN 0.864 nan 8.150 nan 0.000 0.509 164 N N 0.666 119.308 118.700 -0.096 0.000 3.193 164 N HA 0.295 5.036 4.740 0.000 0.000 0.312 164 N C -0.626 174.886 175.510 0.005 0.000 1.261 164 N CA 0.603 53.552 53.050 -0.169 0.000 1.208 164 N CB -0.521 37.811 38.487 -0.257 0.000 1.471 164 N HN 0.891 nan 8.380 nan 0.000 0.548 165 V N -1.916 118.010 119.914 0.021 0.000 2.891 165 V HA 0.723 4.843 4.120 0.000 0.000 0.304 165 V C -0.229 175.964 176.094 0.164 0.000 1.171 165 V CA -0.783 61.583 62.300 0.110 0.000 0.943 165 V CB 1.244 33.100 31.823 0.054 0.000 1.037 165 V HN 0.141 nan 8.190 nan 0.000 0.427 166 T N 2.165 116.873 114.554 0.257 0.000 2.669 166 T HA 0.656 5.006 4.350 0.000 0.000 0.283 166 T C -1.605 173.270 174.700 0.292 0.000 1.019 166 T CA -0.323 61.917 62.100 0.232 0.000 1.039 166 T CB 2.257 71.149 68.868 0.041 0.000 1.374 166 T HN 1.124 nan 8.240 nan 0.000 0.523 167 Q N 0.997 120.803 119.800 0.009 0.000 2.269 167 Q HA 0.364 4.704 4.340 0.000 0.000 0.263 167 Q C -1.836 174.097 176.000 -0.112 0.000 0.983 167 Q CA -0.585 55.059 55.803 -0.265 0.000 0.777 167 Q CB 1.065 29.256 28.738 -0.912 0.000 1.273 167 Q HN 0.824 nan 8.270 nan 0.000 0.440 168 H N 4.672 123.642 119.070 -0.167 0.000 2.505 168 H HA 0.313 4.870 4.556 0.000 0.000 0.338 168 H C -0.459 174.796 175.328 -0.123 0.000 1.057 168 H CA -0.667 55.314 56.048 -0.111 0.000 1.202 168 H CB 0.848 30.579 29.762 -0.051 0.000 1.466 168 H HN 0.821 nan 8.280 nan 0.000 0.499 169 N N 3.717 122.427 118.700 0.016 0.000 2.686 169 N HA -0.199 4.541 4.740 0.000 0.000 0.261 169 N C 1.051 176.470 175.510 -0.151 0.000 1.001 169 N CA 1.386 54.359 53.050 -0.129 0.000 0.764 169 N CB -1.204 37.113 38.487 -0.284 0.000 0.898 169 N HN 1.096 nan 8.380 nan 0.000 0.544 170 G N -0.807 107.889 108.800 -0.174 0.000 2.196 170 G HA2 -0.346 3.614 3.960 0.000 0.000 0.268 170 G HA3 -0.346 3.614 3.960 0.000 0.000 0.268 170 G C -0.118 174.628 174.900 -0.257 0.000 0.975 170 G CA 0.929 45.898 45.100 -0.219 0.000 0.648 170 G HN 0.627 nan 8.290 nan 0.000 0.538 171 E N -1.015 119.052 120.200 -0.222 0.000 2.166 171 E HA 0.404 4.754 4.350 0.000 0.000 0.275 171 E C -0.672 175.848 176.600 -0.134 0.000 0.941 171 E CA -0.972 55.345 56.400 -0.138 0.000 0.784 171 E CB 0.859 30.524 29.700 -0.058 0.000 1.115 171 E HN 0.357 nan 8.360 nan 0.000 0.399 172 W N 3.876 125.189 121.300 0.022 0.000 2.365 172 W HA 0.157 4.817 4.660 0.000 0.000 0.371 172 W C 0.244 176.785 176.519 0.037 0.000 1.006 172 W CA -0.463 56.898 57.345 0.026 0.000 1.528 172 W CB 0.385 29.853 29.460 0.014 0.000 1.497 172 W HN 0.178 nan 8.180 nan 0.000 0.367 173 K N 1.257 121.822 120.400 0.275 0.000 2.168 173 K HA 0.526 4.846 4.320 0.000 0.000 0.239 173 K C 0.370 177.089 176.600 0.198 0.000 0.999 173 K CA -0.922 55.484 56.287 0.198 0.000 0.900 173 K CB 1.193 33.782 32.500 0.148 0.000 1.111 173 K HN -0.048 nan 8.250 nan 0.000 0.452 174 T N 1.144 115.792 114.554 0.158 0.000 2.904 174 T HA 0.151 4.501 4.350 0.000 0.000 0.290 174 T C 1.391 176.143 174.700 0.086 0.000 1.018 174 T CA -0.318 61.860 62.100 0.130 0.000 1.075 174 T CB 0.494 69.428 68.868 0.111 0.000 0.986 174 T HN 0.403 nan 8.240 nan 0.000 0.523 175 L N 1.501 122.751 121.223 0.044 0.000 2.162 175 L HA 0.064 4.404 4.340 0.000 0.000 0.205 175 L C 1.687 178.653 176.870 0.161 0.000 1.086 175 L CA 0.365 55.228 54.840 0.037 0.000 0.778 175 L CB -0.160 41.856 42.059 -0.072 0.000 0.928 175 L HN 0.649 nan 8.230 nan 0.000 0.446 176 S N -1.576 114.213 115.700 0.148 0.000 2.632 176 S HA 0.304 4.774 4.470 0.000 0.000 0.267 176 S C -0.021 174.653 174.600 0.124 0.000 1.276 176 S CA -0.638 57.678 58.200 0.193 0.000 0.998 176 S CB 1.809 65.100 63.200 0.151 0.000 0.953 176 S HN 0.061 nan 8.310 nan 0.000 0.547 177 S N -0.569 115.201 115.700 0.117 0.000 2.500 177 S HA 0.347 4.817 4.470 0.000 0.000 0.301 177 S C -0.203 174.434 174.600 0.062 0.000 1.092 177 S CA -0.645 57.606 58.200 0.084 0.000 1.030 177 S CB 1.500 64.750 63.200 0.083 0.000 1.031 177 S HN 0.830 nan 8.310 nan 0.000 0.483 178 D N 2.852 123.282 120.400 0.050 0.000 2.339 178 D HA 0.167 4.807 4.640 0.000 0.000 0.217 178 D C -0.228 176.091 176.300 0.032 0.000 1.050 178 D CA 0.479 54.501 54.000 0.038 0.000 0.856 178 D CB 0.257 41.078 40.800 0.035 0.000 0.922 178 D HN 0.452 nan 8.370 nan 0.000 0.518 179 K N 0.775 121.197 120.400 0.036 0.000 2.478 179 K HA 0.239 4.559 4.320 0.000 0.000 0.236 179 K C -0.753 175.863 176.600 0.027 0.000 1.021 179 K CA -0.726 55.579 56.287 0.029 0.000 1.010 179 K CB 2.380 34.899 32.500 0.032 0.000 1.331 179 K HN -0.117 nan 8.250 nan 0.000 0.470 180 V N 2.517 122.443 119.914 0.019 0.000 2.681 180 V HA 0.169 4.289 4.120 0.000 0.000 0.306 180 V C 0.581 176.683 176.094 0.013 0.000 1.077 180 V CA 1.813 64.121 62.300 0.013 0.000 1.224 180 V CB 0.002 31.827 31.823 0.003 0.000 0.879 180 V HN 0.988 nan 8.190 nan 0.000 0.494 181 G N 5.453 114.261 108.800 0.013 0.000 2.512 181 G HA2 0.144 4.104 3.960 0.000 0.000 0.181 181 G HA3 0.144 4.104 3.960 0.000 0.000 0.181 181 G C -0.734 174.175 174.900 0.014 0.000 1.173 181 G CA -0.670 44.438 45.100 0.013 0.000 0.988 181 G HN 0.761 nan 8.290 nan 0.000 0.485 182 K N 1.963 122.374 120.400 0.019 0.000 2.543 182 K HA 0.185 4.505 4.320 0.000 0.000 0.279 182 K C 0.841 177.457 176.600 0.026 0.000 1.001 182 K CA 1.000 57.299 56.287 0.020 0.000 1.088 182 K CB -0.055 32.460 32.500 0.025 0.000 0.863 182 K HN 0.825 nan 8.250 nan 0.000 0.488 183 T N 0.799 115.365 114.554 0.019 0.000 2.718 183 T HA 0.002 4.352 4.350 0.000 0.000 0.265 183 T C 0.742 175.471 174.700 0.048 0.000 1.014 183 T CA -0.081 62.032 62.100 0.021 0.000 1.172 183 T CB 0.362 69.237 68.868 0.012 0.000 1.007 183 T HN 0.637 nan 8.240 nan 0.000 0.500 184 G N 2.040 110.877 108.800 0.061 0.000 2.828 184 G HA2 0.537 4.497 3.960 0.000 0.000 0.244 184 G HA3 0.537 4.497 3.960 0.000 0.000 0.244 184 G C 0.113 175.110 174.900 0.161 0.000 1.365 184 G CA -0.836 44.336 45.100 0.120 0.000 1.041 184 G HN 0.624 nan 8.290 nan 0.000 0.560 185 F N 0.138 120.143 119.950 0.091 0.000 1.988 185 F HA -0.099 4.428 4.527 0.000 0.000 0.296 185 F C 2.442 178.295 175.800 0.089 0.000 1.178 185 F CA 1.815 59.887 58.000 0.120 0.000 1.174 185 F CB -0.497 38.620 39.000 0.195 0.000 0.963 185 F HN 0.181 nan 8.300 nan 0.000 0.489 186 I N 1.149 121.597 120.570 -0.202 0.000 2.290 186 I HA -0.303 3.867 4.170 0.000 0.000 0.253 186 I C 2.251 178.244 176.117 -0.207 0.000 1.112 186 I CA 2.053 63.067 61.300 -0.477 0.000 1.377 186 I CB -0.821 36.859 38.000 -0.534 0.000 1.060 186 I HN 0.508 nan 8.210 nan 0.000 0.428 187 E N 0.372 120.510 120.200 -0.104 0.000 2.152 187 E HA -0.189 4.161 4.350 0.000 0.000 0.192 187 E C 1.841 178.413 176.600 -0.047 0.000 0.983 187 E CA 1.568 57.937 56.400 -0.051 0.000 0.818 187 E CB -0.490 29.188 29.700 -0.037 0.000 0.758 187 E HN 0.535 nan 8.360 nan 0.000 0.467 188 N N 0.095 118.741 118.700 -0.090 0.000 2.171 188 N HA -0.091 4.649 4.740 0.000 0.000 0.184 188 N C 1.860 177.291 175.510 -0.132 0.000 1.021 188 N CA 1.462 54.461 53.050 -0.084 0.000 0.854 188 N CB -0.119 38.354 38.487 -0.023 0.000 0.994 188 N HN 0.116 nan 8.380 nan 0.000 0.426 189 V N 0.924 120.701 119.914 -0.228 0.000 2.255 189 V HA -0.254 3.866 4.120 0.000 0.000 0.247 189 V C 1.917 177.907 176.094 -0.174 0.000 1.051 189 V CA 1.516 63.722 62.300 -0.158 0.000 1.018 189 V CB -0.836 30.766 31.823 -0.368 0.000 0.641 189 V HN 0.217 nan 8.190 nan 0.000 0.445 190 Y N 0.551 120.727 120.300 -0.206 0.000 2.207 190 Y HA -0.208 4.342 4.550 0.000 0.000 0.287 190 Y C 2.522 178.324 175.900 -0.163 0.000 1.156 190 Y CA 1.591 59.589 58.100 -0.170 0.000 1.182 190 Y CB -0.599 37.763 38.460 -0.164 0.000 0.979 190 Y HN 0.198 nan 8.280 nan 0.000 0.521 191 A N -0.129 122.679 122.820 -0.019 0.000 1.972 191 A HA -0.187 4.133 4.320 0.000 0.000 0.219 191 A C 1.512 178.994 177.584 -0.170 0.000 1.169 191 A CA 1.821 53.812 52.037 -0.077 0.000 0.635 191 A CB -0.556 18.396 19.000 -0.079 0.000 0.810 191 A HN 0.593 nan 8.150 nan 0.000 0.446 192 N N -1.020 117.509 118.700 -0.284 0.000 2.275 192 N HA 0.051 4.792 4.740 0.000 0.000 0.236 192 N C 1.217 176.465 175.510 -0.436 0.000 1.154 192 N CA 0.235 53.003 53.050 -0.471 0.000 0.866 192 N CB 0.384 38.344 38.487 -0.878 0.000 1.093 192 N HN 0.700 nan 8.380 nan 0.000 0.515 193 Q N 1.352 120.993 119.800 -0.266 0.000 2.014 193 Q HA -0.188 4.152 4.340 0.000 0.000 0.207 193 Q C 1.899 177.796 176.000 -0.172 0.000 0.993 193 Q CA 1.637 57.313 55.803 -0.211 0.000 0.850 193 Q CB 0.083 28.668 28.738 -0.256 0.000 0.916 193 Q HN 0.202 nan 8.270 nan 0.000 0.417 194 I N 1.024 121.467 120.570 -0.211 0.000 2.068 194 I HA -0.347 3.823 4.170 0.000 0.000 0.238 194 I C 2.533 178.561 176.117 -0.150 0.000 1.046 194 I CA 1.719 62.869 61.300 -0.250 0.000 1.306 194 I CB -1.886 35.859 38.000 -0.425 0.000 1.023 194 I HN 0.485 nan 8.210 nan 0.000 0.399 195 A N 0.781 123.499 122.820 -0.169 0.000 1.881 195 A HA -0.285 4.035 4.320 0.000 0.000 0.219 195 A C 2.394 180.015 177.584 0.062 0.000 1.215 195 A CA 2.164 54.143 52.037 -0.096 0.000 0.648 195 A CB -1.451 17.423 19.000 -0.211 0.000 0.832 195 A HN 0.410 nan 8.150 nan 0.000 0.455 196 F N -0.189 119.759 119.950 -0.004 0.000 2.065 196 F HA -0.219 4.308 4.527 0.000 0.000 0.298 196 F C 2.745 178.639 175.800 0.157 0.000 1.112 196 F CA 0.587 58.623 58.000 0.060 0.000 1.212 196 F CB -0.614 38.394 39.000 0.014 0.000 0.975 196 F HN 0.395 nan 8.300 nan 0.000 0.476 197 G N -0.323 108.631 108.800 0.257 0.000 2.479 197 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 197 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 197 G C 1.640 176.720 174.900 0.300 0.000 1.115 197 G CA 0.542 45.767 45.100 0.209 0.000 0.757 197 G HN 0.273 nan 8.290 nan 0.000 0.560 198 R N -0.441 120.203 120.500 0.240 0.000 2.052 198 R HA 0.043 4.383 4.340 0.000 0.000 0.224 198 R C 2.494 178.964 176.300 0.283 0.000 1.149 198 R CA 1.121 57.361 56.100 0.232 0.000 0.962 198 R CB -0.497 29.901 30.300 0.165 0.000 0.856 198 R HN 0.430 nan 8.270 nan 0.000 0.433 199 L N -0.628 120.785 121.223 0.316 0.000 2.450 199 L HA -0.112 4.228 4.340 0.000 0.000 0.224 199 L C 2.000 179.157 176.870 0.479 0.000 1.149 199 L CA 1.429 56.510 54.840 0.402 0.000 0.816 199 L CB -1.311 41.001 42.059 0.421 0.000 0.932 199 L HN 0.156 nan 8.230 nan 0.000 0.449 200 Y N 0.948 121.428 120.300 0.300 0.000 2.177 200 Y HA -0.002 4.548 4.550 0.000 0.000 0.291 200 Y C 2.876 178.892 175.900 0.194 0.000 1.117 200 Y CA 1.327 59.561 58.100 0.224 0.000 1.114 200 Y CB -0.402 38.181 38.460 0.204 0.000 1.017 200 Y HN 0.073 nan 8.280 nan 0.000 0.505 201 R N 0.109 120.580 120.500 -0.047 0.000 2.170 201 R HA -0.240 4.100 4.340 0.000 0.000 0.242 201 R C 1.974 178.358 176.300 0.141 0.000 1.145 201 R CA 1.952 58.010 56.100 -0.070 0.000 0.984 201 R CB -0.168 30.234 30.300 0.170 0.000 0.869 201 R HN 0.435 nan 8.270 nan 0.000 0.455 202 E N 0.259 120.534 120.200 0.124 0.000 2.086 202 E HA -0.119 4.231 4.350 0.000 0.000 0.190 202 E C 1.645 178.224 176.600 -0.035 0.000 0.975 202 E CA 1.090 57.546 56.400 0.093 0.000 0.813 202 E CB 0.048 29.811 29.700 0.104 0.000 0.768 202 E HN 0.011 nan 8.360 nan 0.000 0.457 203 K N 0.391 120.739 120.400 -0.087 0.000 2.097 203 K HA -0.062 4.258 4.320 0.000 0.000 0.206 203 K C 1.947 178.452 176.600 -0.159 0.000 1.049 203 K CA 0.884 57.048 56.287 -0.205 0.000 0.933 203 K CB -0.544 31.825 32.500 -0.219 0.000 0.717 203 K HN 0.215 nan 8.250 nan 0.000 0.442 204 L N 0.783 121.902 121.223 -0.174 0.000 2.083 204 L HA -0.153 4.187 4.340 0.000 0.000 0.209 204 L C 1.932 178.808 176.870 0.010 0.000 1.083 204 L CA 1.903 56.687 54.840 -0.094 0.000 0.752 204 L CB -0.827 41.122 42.059 -0.183 0.000 0.899 204 L HN 0.201 nan 8.230 nan 0.000 0.433 205 K N 0.677 121.073 120.400 -0.007 0.000 2.009 205 K HA -0.222 4.098 4.320 0.000 0.000 0.210 205 K C 1.857 178.314 176.600 -0.238 0.000 1.049 205 K CA 2.020 58.132 56.287 -0.291 0.000 0.929 205 K CB -0.237 32.070 32.500 -0.322 0.000 0.714 205 K HN 0.383 nan 8.250 nan 0.000 0.440 206 E N 0.200 120.301 120.200 -0.165 0.000 2.035 206 E HA -0.298 4.052 4.350 0.000 0.000 0.204 206 E C 2.315 178.852 176.600 -0.105 0.000 1.025 206 E CA 2.128 58.445 56.400 -0.138 0.000 0.835 206 E CB -0.196 29.421 29.700 -0.137 0.000 0.764 206 E HN 0.418 nan 8.360 nan 0.000 0.457 207 Q N 0.121 119.871 119.800 -0.084 0.000 2.077 207 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 207 Q C 2.384 178.378 176.000 -0.009 0.000 0.989 207 Q CA 1.612 57.390 55.803 -0.042 0.000 0.853 207 Q CB -0.152 28.570 28.738 -0.028 0.000 0.907 207 Q HN 0.149 nan 8.270 nan 0.000 0.418 208 V N 1.320 121.225 119.914 -0.015 0.000 2.332 208 V HA -0.271 3.849 4.120 0.000 0.000 0.248 208 V C 1.951 178.079 176.094 0.056 0.000 1.055 208 V CA 2.015 64.335 62.300 0.034 0.000 1.038 208 V CB -0.478 31.324 31.823 -0.034 0.000 0.651 208 V HN 0.385 nan 8.190 nan 0.000 0.450 209 E N 0.031 120.193 120.200 -0.063 0.000 2.150 209 E HA -0.146 4.205 4.350 0.000 0.000 0.193 209 E C 2.298 178.874 176.600 -0.040 0.000 0.985 209 E CA 1.166 57.528 56.400 -0.063 0.000 0.814 209 E CB -0.264 29.360 29.700 -0.128 0.000 0.752 209 E HN 0.617 nan 8.360 nan 0.000 0.466 210 A N 1.472 124.268 122.820 -0.039 0.000 1.898 210 A HA -0.096 4.224 4.320 0.000 0.000 0.216 210 A C 2.101 179.668 177.584 -0.028 0.000 1.181 210 A CA 0.750 52.764 52.037 -0.039 0.000 0.620 210 A CB -0.591 18.385 19.000 -0.040 0.000 0.819 210 A HN 0.146 nan 8.150 nan 0.000 0.442 211 L N -0.970 120.262 121.223 0.014 0.000 2.642 211 L HA -0.029 4.311 4.340 0.000 0.000 0.236 211 L C 1.852 178.667 176.870 -0.091 0.000 1.169 211 L CA 0.695 55.549 54.840 0.022 0.000 0.851 211 L CB -0.430 41.724 42.059 0.159 0.000 0.968 211 L HN 0.695 nan 8.230 nan 0.000 0.453 212 G N -2.187 106.552 108.800 -0.101 0.000 2.284 212 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 212 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 212 G C 0.196 174.957 174.900 -0.233 0.000 1.009 212 G CA -0.304 44.670 45.100 -0.210 0.000 0.625 212 G HN 0.221 nan 8.290 nan 0.000 0.501 213 Y N 1.846 122.079 120.300 -0.111 0.000 2.459 213 Y HA 0.491 5.041 4.550 0.000 0.000 0.349 213 Y C 1.218 177.072 175.900 -0.077 0.000 1.266 213 Y CA 0.352 58.386 58.100 -0.110 0.000 1.483 213 Y CB 0.381 38.804 38.460 -0.062 0.000 1.362 213 Y HN 0.236 nan 8.280 nan 0.000 0.628 214 E N 0.136 120.436 120.200 0.166 0.000 2.212 214 E HA 0.474 4.824 4.350 0.000 0.000 0.270 214 E C -0.946 175.693 176.600 0.064 0.000 0.956 214 E CA -0.856 55.592 56.400 0.080 0.000 0.825 214 E CB 1.805 31.568 29.700 0.106 0.000 1.167 214 E HN 0.636 nan 8.360 nan 0.000 0.400 215 T N -0.921 113.601 114.554 -0.054 0.000 2.909 215 T HA 0.502 4.852 4.350 0.000 0.000 0.299 215 T C -0.847 173.834 174.700 -0.032 0.000 1.073 215 T CA -1.133 60.906 62.100 -0.103 0.000 0.999 215 T CB 1.638 70.166 68.868 -0.568 0.000 1.098 215 T HN 0.560 nan 8.240 nan 0.000 0.477 216 E N 1.345 121.597 120.200 0.087 0.000 2.246 216 E HA 0.581 4.931 4.350 0.000 0.000 0.266 216 E C -1.132 175.569 176.600 0.168 0.000 0.880 216 E CA -1.176 55.279 56.400 0.091 0.000 0.762 216 E CB 1.894 31.645 29.700 0.084 0.000 1.180 216 E HN 0.426 nan 8.360 nan 0.000 0.416 217 V N 3.397 123.391 119.914 0.132 0.000 2.673 217 V HA -0.008 4.112 4.120 0.000 0.000 0.303 217 V C 0.511 176.675 176.094 0.116 0.000 1.046 217 V CA 0.088 62.487 62.300 0.166 0.000 1.126 217 V CB 1.184 33.071 31.823 0.107 0.000 0.934 217 V HN 0.756 nan 8.190 nan 0.000 0.487 218 V N 3.250 123.230 119.914 0.110 0.000 3.337 218 V HA 0.596 4.716 4.120 0.000 0.000 0.307 218 V C 0.653 176.761 176.094 0.023 0.000 1.505 218 V CA 0.655 62.990 62.300 0.057 0.000 1.072 218 V CB 0.001 31.857 31.823 0.054 0.000 0.929 218 V HN 1.053 nan 8.190 nan 0.000 0.455 219 G N -0.418 108.393 108.800 0.019 0.000 2.490 219 G HA2 0.374 4.334 3.960 0.000 0.000 0.308 219 G HA3 0.374 4.334 3.960 0.000 0.000 0.308 219 G C -1.296 173.569 174.900 -0.058 0.000 1.286 219 G CA -0.825 44.262 45.100 -0.022 0.000 0.825 219 G HN 0.005 nan 8.290 nan 0.000 0.479 220 K N -0.092 120.217 120.400 -0.151 0.000 2.187 220 K HA 0.260 4.580 4.320 0.000 0.000 0.247 220 K C 0.471 176.893 176.600 -0.298 0.000 1.019 220 K CA -0.014 56.051 56.287 -0.369 0.000 0.893 220 K CB 0.061 32.113 32.500 -0.746 0.000 1.025 220 K HN 0.682 nan 8.250 nan 0.000 0.500 221 H N -0.942 118.151 119.070 0.038 0.000 3.235 221 H HA -0.240 4.316 4.556 0.000 0.000 0.269 221 H C 0.981 176.358 175.328 0.082 0.000 1.077 221 H CA 1.308 57.386 56.048 0.050 0.000 1.194 221 H CB -1.518 28.267 29.762 0.038 0.000 1.292 221 H HN 1.080 nan 8.280 nan 0.000 0.326 222 G N -0.681 108.204 108.800 0.141 0.000 2.184 222 G HA2 -0.265 3.695 3.960 0.000 0.000 0.206 222 G HA3 -0.265 3.695 3.960 0.000 0.000 0.206 222 G C 0.386 175.430 174.900 0.241 0.000 0.995 222 G CA 0.081 45.301 45.100 0.199 0.000 0.651 222 G HN 0.332 nan 8.290 nan 0.000 0.511 223 M N 1.223 120.894 119.600 0.118 0.000 2.336 223 M HA 0.264 4.744 4.480 0.000 0.000 0.371 223 M C 0.852 177.197 176.300 0.075 0.000 1.542 223 M CA 0.933 56.236 55.300 0.005 0.000 0.959 223 M CB -0.244 32.347 32.600 -0.015 0.000 2.033 223 M HN 0.507 nan 8.290 nan 0.000 0.472 224 W N 2.293 123.607 121.300 0.024 0.000 3.047 224 W HA 0.755 5.415 4.660 0.000 0.000 0.341 224 W C -0.984 175.543 176.519 0.012 0.000 1.225 224 W CA -0.849 56.505 57.345 0.014 0.000 1.150 224 W CB 1.325 30.792 29.460 0.012 0.000 1.470 224 W HN 0.435 nan 8.180 nan 0.000 0.578 225 E N 0.890 121.363 120.200 0.455 0.000 2.456 225 E HA 0.434 4.784 4.350 0.000 0.000 0.276 225 E C -0.985 175.876 176.600 0.436 0.000 0.981 225 E CA -1.367 55.225 56.400 0.320 0.000 0.814 225 E CB 2.652 32.412 29.700 0.101 0.000 1.382 225 E HN 0.393 nan 8.360 nan 0.000 0.459 226 M N 2.066 121.852 119.600 0.311 0.000 2.084 226 M HA 0.283 4.763 4.480 0.000 0.000 0.351 226 M C -2.342 174.065 176.300 0.178 0.000 1.240 226 M CA -1.728 53.748 55.300 0.294 0.000 1.083 226 M CB 0.807 33.617 32.600 0.350 0.000 1.593 226 M HN -0.116 nan 8.290 nan 0.000 0.463 227 P HA -0.015 nan 4.420 nan 0.000 0.258 227 P C 0.775 178.057 177.300 -0.030 0.000 1.172 227 P CA 1.109 64.259 63.100 0.083 0.000 0.762 227 P CB 0.434 32.207 31.700 0.122 0.000 0.764 228 G N 1.688 110.410 108.800 -0.131 0.000 2.308 228 G HA2 -0.232 3.728 3.960 0.000 0.000 0.221 228 G HA3 -0.232 3.728 3.960 0.000 0.000 0.221 228 G C 0.075 174.622 174.900 -0.588 0.000 1.032 228 G CA -0.170 44.764 45.100 -0.275 0.000 0.623 228 G HN 0.522 nan 8.290 nan 0.000 0.506 229 V N 3.080 122.649 119.914 -0.575 0.000 2.485 229 V HA 0.328 4.448 4.120 0.000 0.000 0.287 229 V C -1.527 174.260 176.094 -0.512 0.000 1.022 229 V CA -0.478 61.373 62.300 -0.748 0.000 1.067 229 V CB 0.959 32.616 31.823 -0.276 0.000 0.967 229 V HN 0.189 nan 8.190 nan 0.000 0.479 230 P HA 0.055 nan 4.420 nan 0.000 0.258 230 P C 0.899 178.130 177.300 -0.114 0.000 1.563 230 P CA 0.313 63.230 63.100 -0.304 0.000 1.241 230 P CB 0.273 31.799 31.700 -0.290 0.000 1.811 231 V N 2.792 122.660 119.914 -0.077 0.000 2.323 231 V HA -0.248 3.872 4.120 0.000 0.000 0.244 231 V C 1.945 178.060 176.094 0.035 0.000 1.041 231 V CA 1.859 64.171 62.300 0.020 0.000 1.025 231 V CB -1.022 30.791 31.823 -0.015 0.000 0.656 231 V HN 0.379 nan 8.190 nan 0.000 0.451 232 E N 2.308 122.490 120.200 -0.031 0.000 2.233 232 E HA -0.193 4.157 4.350 0.000 0.000 0.199 232 E C 1.733 178.284 176.600 -0.082 0.000 1.004 232 E CA 1.378 57.754 56.400 -0.040 0.000 0.819 232 E CB -0.816 28.852 29.700 -0.054 0.000 0.738 232 E HN 0.574 nan 8.360 nan 0.000 0.478 233 A N 0.136 122.852 122.820 -0.175 0.000 2.223 233 A HA 0.173 4.493 4.320 0.000 0.000 0.222 233 A C -0.358 176.776 177.584 -0.751 0.000 1.317 233 A CA 0.145 51.938 52.037 -0.408 0.000 0.985 233 A CB -0.726 17.977 19.000 -0.496 0.000 0.858 233 A HN 0.192 nan 8.150 nan 0.000 0.496 234 F N -0.932 118.995 119.950 -0.039 0.000 3.020 234 F HA 0.354 4.881 4.527 0.000 0.000 0.389 234 F C 0.450 176.236 175.800 -0.024 0.000 1.265 234 F CA 0.232 58.209 58.000 -0.040 0.000 1.195 234 F CB 0.028 38.962 39.000 -0.111 0.000 2.250 234 F HN 0.210 nan 8.300 nan 0.000 0.627 268 V N -0.649 119.276 119.914 0.019 0.000 4.665 268 V HA 0.394 4.514 4.120 0.000 0.000 0.293 268 V C -0.460 175.591 176.094 -0.072 0.000 1.444 268 V CA -0.365 61.944 62.300 0.016 0.000 0.868 268 V CB 1.672 33.487 31.823 -0.013 0.000 1.311 268 V HN 0.365 nan 8.190 nan 0.000 0.455 269 D N -0.406 119.929 120.400 -0.109 0.000 2.391 269 D HA 0.373 5.014 4.640 0.000 0.000 0.245 269 D C -2.074 174.089 176.300 -0.228 0.000 1.069 269 D CA -1.722 52.184 54.000 -0.156 0.000 0.831 269 D CB 2.476 43.200 40.800 -0.128 0.000 1.204 269 D HN 0.047 nan 8.370 nan 0.000 0.503 270 P HA -0.244 nan 4.420 nan 0.000 0.222 270 P C 0.984 178.066 177.300 -0.363 0.000 1.157 270 P CA 1.555 64.405 63.100 -0.417 0.000 0.905 270 P CB 0.362 31.618 31.700 -0.740 0.000 0.792 271 E N -1.092 118.926 120.200 -0.302 0.000 2.107 271 E HA -0.143 4.207 4.350 0.000 0.000 0.191 271 E C 1.907 178.404 176.600 -0.173 0.000 0.982 271 E CA 0.720 57.013 56.400 -0.177 0.000 0.809 271 E CB -0.385 29.247 29.700 -0.113 0.000 0.756 271 E HN 0.011 nan 8.360 nan 0.000 0.459 272 I N 1.672 122.137 120.570 -0.174 0.000 2.248 272 I HA -0.311 3.859 4.170 0.000 0.000 0.248 272 I C 2.398 178.379 176.117 -0.226 0.000 1.107 272 I CA 1.538 62.749 61.300 -0.148 0.000 1.373 272 I CB -1.080 36.847 38.000 -0.120 0.000 1.055 272 I HN 0.230 nan 8.210 nan 0.000 0.418 273 K N 0.750 120.934 120.400 -0.360 0.000 1.973 273 K HA -0.237 4.083 4.320 0.000 0.000 0.210 273 K C 2.267 178.330 176.600 -0.895 0.000 1.045 273 K CA 1.647 57.519 56.287 -0.692 0.000 0.937 273 K CB -0.210 31.821 32.500 -0.782 0.000 0.721 273 K HN -0.000 nan 8.250 nan 0.000 0.438 274 M N 1.316 120.551 119.600 -0.608 0.000 2.088 274 M HA -0.197 4.283 4.480 0.000 0.000 0.256 274 M C 1.906 178.191 176.300 -0.026 0.000 1.071 274 M CA 2.227 57.391 55.300 -0.227 0.000 1.097 274 M CB -0.704 31.905 32.600 0.014 0.000 1.315 274 M HN 0.286 nan 8.290 nan 0.000 0.406 275 A N -0.289 122.501 122.820 -0.050 0.000 1.851 275 A HA -0.253 4.067 4.320 0.000 0.000 0.216 275 A C 2.042 179.663 177.584 0.061 0.000 1.195 275 A CA 2.296 54.345 52.037 0.020 0.000 0.622 275 A CB -1.187 17.808 19.000 -0.008 0.000 0.831 275 A HN 0.717 nan 8.150 nan 0.000 0.444 276 E N -1.230 118.973 120.200 0.005 0.000 2.097 276 E HA -0.253 4.097 4.350 0.000 0.000 0.196 276 E C 1.868 178.629 176.600 0.268 0.000 1.000 276 E CA 1.474 57.922 56.400 0.081 0.000 0.804 276 E CB -0.243 29.470 29.700 0.021 0.000 0.740 276 E HN 0.829 nan 8.360 nan 0.000 0.454 277 W N 0.360 121.761 121.300 0.168 0.000 2.352 277 W HA -0.147 4.513 4.660 0.000 0.000 0.322 277 W C 2.250 178.912 176.519 0.238 0.000 1.208 277 W CA 0.648 58.158 57.345 0.276 0.000 1.286 277 W CB -1.159 28.426 29.460 0.208 0.000 1.167 277 W HN 0.137 nan 8.180 nan 0.000 0.469 278 M N 0.251 120.107 119.600 0.427 0.000 2.089 278 M HA -0.270 4.210 4.480 0.000 0.000 0.257 278 M C 2.056 178.485 176.300 0.214 0.000 1.071 278 M CA 1.889 57.357 55.300 0.279 0.000 1.096 278 M CB -1.952 30.769 32.600 0.201 0.000 1.330 278 M HN 0.252 nan 8.290 nan 0.000 0.403 279 Q N -0.547 119.361 119.800 0.180 0.000 1.985 279 Q HA -0.216 4.124 4.340 0.000 0.000 0.207 279 Q C 2.069 178.139 176.000 0.117 0.000 0.996 279 Q CA 2.823 58.701 55.803 0.125 0.000 0.851 279 Q CB -0.279 28.517 28.738 0.098 0.000 0.921 279 Q HN 0.524 nan 8.270 nan 0.000 0.418 280 T N 0.586 115.218 114.554 0.130 0.000 2.720 280 T HA -0.179 4.171 4.350 0.000 0.000 0.268 280 T C 1.852 176.574 174.700 0.037 0.000 1.037 280 T CA 1.403 63.536 62.100 0.055 0.000 1.144 280 T CB -0.367 68.504 68.868 0.007 0.000 0.864 280 T HN 0.401 nan 8.240 nan 0.000 0.444 281 L N 0.137 121.442 121.223 0.138 0.000 2.012 281 L HA -0.112 4.228 4.340 0.000 0.000 0.210 281 L C 2.566 179.526 176.870 0.149 0.000 1.073 281 L CA 1.835 56.782 54.840 0.177 0.000 0.748 281 L CB -0.347 41.902 42.059 0.317 0.000 0.891 281 L HN 0.270 nan 8.230 nan 0.000 0.431 282 K N -0.271 120.209 120.400 0.134 0.000 2.280 282 K HA -0.178 4.142 4.320 0.000 0.000 0.202 282 K C 1.683 178.330 176.600 0.077 0.000 1.047 282 K CA 1.464 57.813 56.287 0.104 0.000 0.942 282 K CB -0.036 32.518 32.500 0.090 0.000 0.739 282 K HN 0.508 nan 8.250 nan 0.000 0.457 283 E N -0.181 120.055 120.200 0.060 0.000 2.447 283 E HA -0.056 4.294 4.350 0.000 0.000 0.195 283 E C 1.532 178.145 176.600 0.022 0.000 1.028 283 E CA 0.975 57.395 56.400 0.034 0.000 0.876 283 E CB 0.308 30.019 29.700 0.019 0.000 0.885 283 E HN 0.370 nan 8.360 nan 0.000 0.500 284 T N -2.098 112.474 114.554 0.029 0.000 3.118 284 T HA 0.094 4.444 4.350 0.000 0.000 0.260 284 T C 1.451 176.186 174.700 0.059 0.000 1.139 284 T CA 0.403 62.510 62.100 0.011 0.000 1.085 284 T CB 0.089 68.948 68.868 -0.015 0.000 0.934 284 T HN 0.181 nan 8.240 nan 0.000 0.518 285 G N 1.121 109.976 108.800 0.093 0.000 2.324 285 G HA2 -0.201 3.759 3.960 0.000 0.000 0.292 285 G HA3 -0.201 3.759 3.960 0.000 0.000 0.292 285 G C -0.339 174.682 174.900 0.201 0.000 1.079 285 G CA -0.020 45.144 45.100 0.107 0.000 1.026 285 G HN 0.726 nan 8.290 nan 0.000 0.506 286 F N 0.459 120.417 119.950 0.014 0.000 2.540 286 F HA 0.547 5.074 4.527 0.000 0.000 0.317 286 F C -0.501 175.323 175.800 0.041 0.000 1.104 286 F CA -1.345 56.664 58.000 0.015 0.000 0.913 286 F CB 1.893 40.899 39.000 0.010 0.000 1.170 286 F HN 0.051 nan 8.300 nan 0.000 0.450 287 D N 7.077 127.154 120.400 -0.538 0.000 2.479 287 D HA 0.066 4.706 4.640 0.000 0.000 0.218 287 D C 1.276 177.171 176.300 -0.676 0.000 1.131 287 D CA 0.014 53.755 54.000 -0.432 0.000 0.916 287 D CB 0.709 41.378 40.800 -0.219 0.000 1.022 287 D HN 0.632 nan 8.370 nan 0.000 0.515 288 I N 4.259 124.556 120.570 -0.456 0.000 2.113 288 I HA -0.308 3.862 4.170 0.000 0.000 0.242 288 I C 1.681 177.741 176.117 -0.096 0.000 1.064 288 I CA 1.575 62.731 61.300 -0.241 0.000 1.320 288 I CB 0.067 38.058 38.000 -0.016 0.000 1.028 288 I HN 0.390 nan 8.210 nan 0.000 0.406 289 R N 0.509 120.965 120.500 -0.073 0.000 2.062 289 R HA -0.028 4.312 4.340 0.000 0.000 0.229 289 R C 2.364 178.644 176.300 -0.032 0.000 1.128 289 R CA 1.346 57.429 56.100 -0.028 0.000 0.960 289 R CB -0.562 29.725 30.300 -0.022 0.000 0.855 289 R HN 0.471 nan 8.270 nan 0.000 0.432 290 A N 0.832 123.619 122.820 -0.055 0.000 1.986 290 A HA -0.252 4.068 4.320 0.000 0.000 0.220 290 A C 1.964 179.568 177.584 0.033 0.000 1.171 290 A CA 1.442 53.464 52.037 -0.025 0.000 0.640 290 A CB -0.672 18.307 19.000 -0.036 0.000 0.811 290 A HN 0.435 nan 8.150 nan 0.000 0.451 291 Y N 0.128 120.354 120.300 -0.124 0.000 2.184 291 Y HA -0.107 4.443 4.550 0.000 0.000 0.290 291 Y C 2.474 178.377 175.900 0.005 0.000 1.129 291 Y CA 1.738 59.825 58.100 -0.022 0.000 1.144 291 Y CB -0.543 37.932 38.460 0.026 0.000 0.995 291 Y HN 0.343 nan 8.280 nan 0.000 0.513 292 R N 0.344 120.809 120.500 -0.059 0.000 2.105 292 R HA -0.173 4.167 4.340 0.000 0.000 0.239 292 R C 1.840 177.996 176.300 -0.240 0.000 1.135 292 R CA 1.936 57.932 56.100 -0.174 0.000 0.967 292 R CB -0.378 29.915 30.300 -0.010 0.000 0.861 292 R HN 0.381 nan 8.270 nan 0.000 0.442 293 D N 0.322 120.639 120.400 -0.138 0.000 2.087 293 D HA -0.188 4.452 4.640 0.000 0.000 0.192 293 D C 1.798 178.004 176.300 -0.157 0.000 0.993 293 D CA 1.722 55.649 54.000 -0.121 0.000 0.828 293 D CB -0.359 40.401 40.800 -0.067 0.000 0.968 293 D HN 0.396 nan 8.370 nan 0.000 0.448 294 A N 1.420 124.156 122.820 -0.140 0.000 1.971 294 A HA -0.227 4.093 4.320 0.000 0.000 0.222 294 A C 2.329 179.779 177.584 -0.223 0.000 1.182 294 A CA 2.747 54.705 52.037 -0.132 0.000 0.649 294 A CB -0.746 18.216 19.000 -0.063 0.000 0.818 294 A HN 0.297 nan 8.150 nan 0.000 0.458 295 A N 0.085 122.670 122.820 -0.390 0.000 1.845 295 A HA -0.214 4.106 4.320 0.000 0.000 0.215 295 A C 1.833 179.204 177.584 -0.354 0.000 1.195 295 A CA 1.813 53.531 52.037 -0.532 0.000 0.616 295 A CB -0.730 17.636 19.000 -1.057 0.000 0.832 295 A HN 0.526 nan 8.150 nan 0.000 0.443 296 D N -0.261 119.961 120.400 -0.297 0.000 2.116 296 D HA -0.208 4.432 4.640 0.000 0.000 0.193 296 D C 2.194 178.410 176.300 -0.139 0.000 0.998 296 D CA 1.845 55.732 54.000 -0.189 0.000 0.836 296 D CB -0.553 40.161 40.800 -0.143 0.000 0.951 296 D HN 0.679 nan 8.370 nan 0.000 0.449 297 Q N 0.348 120.073 119.800 -0.126 0.000 2.030 297 Q HA -0.154 4.187 4.340 0.000 0.000 0.204 297 Q C 2.352 178.298 176.000 -0.090 0.000 0.986 297 Q CA 1.168 56.917 55.803 -0.090 0.000 0.843 297 Q CB -0.190 28.503 28.738 -0.074 0.000 0.904 297 Q HN 0.145 nan 8.270 nan 0.000 0.420 298 R N 0.301 120.735 120.500 -0.109 0.000 2.117 298 R HA -0.196 4.144 4.340 0.000 0.000 0.243 298 R C 2.098 178.341 176.300 -0.096 0.000 1.143 298 R CA 1.398 57.440 56.100 -0.097 0.000 0.968 298 R CB -0.229 30.001 30.300 -0.117 0.000 0.863 298 R HN 0.311 nan 8.270 nan 0.000 0.444 299 A N 0.527 123.276 122.820 -0.118 0.000 1.874 299 A HA -0.110 4.210 4.320 0.000 0.000 0.214 299 A C 1.607 179.146 177.584 -0.074 0.000 1.189 299 A CA 1.509 53.486 52.037 -0.100 0.000 0.615 299 A CB -0.352 18.576 19.000 -0.120 0.000 0.830 299 A HN 0.312 nan 8.150 nan 0.000 0.443 300 D N -0.085 120.271 120.400 -0.073 0.000 2.123 300 D HA -0.151 4.489 4.640 0.000 0.000 0.196 300 D C 1.784 178.056 176.300 -0.047 0.000 0.992 300 D CA 1.098 55.064 54.000 -0.056 0.000 0.833 300 D CB -0.413 40.355 40.800 -0.053 0.000 0.954 300 D HN 0.280 nan 8.370 nan 0.000 0.455 301 L N 1.310 122.504 121.223 -0.048 0.000 2.079 301 L HA -0.178 4.162 4.340 0.000 0.000 0.210 301 L C 2.382 179.230 176.870 -0.037 0.000 1.081 301 L CA 1.487 56.303 54.840 -0.039 0.000 0.752 301 L CB -0.192 41.843 42.059 -0.039 0.000 0.896 301 L HN -0.044 nan 8.230 nan 0.000 0.433 302 R N -1.452 119.023 120.500 -0.042 0.000 2.082 302 R HA -0.158 4.182 4.340 0.000 0.000 0.234 302 R C 1.970 178.250 176.300 -0.034 0.000 1.136 302 R CA 2.002 58.079 56.100 -0.039 0.000 0.935 302 R CB -1.439 28.834 30.300 -0.044 0.000 0.842 302 R HN 0.338 nan 8.270 nan 0.000 0.430 303 T N 1.989 116.522 114.554 -0.035 0.000 2.822 303 T HA -0.089 4.261 4.350 0.000 0.000 0.270 303 T C 0.945 175.629 174.700 -0.027 0.000 1.064 303 T CA 0.896 62.977 62.100 -0.031 0.000 1.131 303 T CB -0.151 68.699 68.868 -0.031 0.000 0.858 303 T HN 0.091 nan 8.240 nan 0.000 0.483 304 L N 1.816 123.023 121.223 -0.027 0.000 2.270 304 L HA 0.268 4.608 4.340 0.000 0.000 0.286 304 L C 0.942 177.799 176.870 -0.022 0.000 1.059 304 L CA -0.368 54.458 54.840 -0.023 0.000 0.839 304 L CB 0.972 43.016 42.059 -0.024 0.000 1.221 304 L HN 0.089 nan 8.230 nan 0.000 0.431 305 T N 0.564 115.106 114.554 -0.020 0.000 3.478 305 T HA 0.183 4.533 4.350 0.000 0.000 0.223 305 T C -1.678 173.013 174.700 -0.016 0.000 0.958 305 T CA -0.040 62.049 62.100 -0.018 0.000 1.324 305 T CB -0.358 68.499 68.868 -0.019 0.000 1.262 305 T HN 0.478 nan 8.240 nan 0.000 0.379 306 P HA 0.366 nan 4.420 nan 0.000 0.265 306 P C -0.235 177.058 177.300 -0.012 0.000 1.193 306 P CA 0.116 63.208 63.100 -0.012 0.000 0.765 306 P CB 0.572 32.265 31.700 -0.012 0.000 0.823 307 G N 0.000 108.794 108.800 -0.011 0.000 5.446 307 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 307 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 307 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 307 G HN 0.000 nan 8.290 nan 0.000 0.925