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 3gkf_1_L DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.915 174.900 0.025 0.000 0.946 10 G CA 0.000 45.118 45.100 0.030 0.000 0.502 11 K N 0.683 121.116 120.400 0.056 0.000 2.164 11 K HA 0.505 4.826 4.320 0.001 0.000 0.258 11 K C -1.611 175.016 176.600 0.046 0.000 0.951 11 K CA -0.773 55.526 56.287 0.019 0.000 0.844 11 K CB 1.956 34.505 32.500 0.082 0.000 1.099 11 K HN 0.057 nan 8.250 nan 0.000 0.435 12 D N 2.535 122.883 120.400 -0.087 0.000 2.440 12 D HA 0.201 4.841 4.640 0.001 0.000 0.239 12 D C -0.438 175.790 176.300 -0.120 0.000 1.084 12 D CA -0.445 53.546 54.000 -0.015 0.000 0.843 12 D CB 0.498 41.288 40.800 -0.016 0.000 1.097 12 D HN 0.360 nan 8.370 nan 0.000 0.531 13 F N 2.030 121.981 119.950 0.002 0.000 2.765 13 F HA 0.186 4.714 4.527 0.001 0.000 0.302 13 F C 1.402 177.204 175.800 0.003 0.000 1.111 13 F CA -0.454 57.547 58.000 0.002 0.000 1.359 13 F CB 0.061 39.062 39.000 0.001 0.000 1.097 13 F HN 0.325 nan 8.300 nan 0.000 0.577 14 R N 1.347 121.932 120.500 0.141 0.000 3.188 14 R HA -0.225 4.116 4.340 0.001 0.000 0.247 14 R C 0.654 177.010 176.300 0.093 0.000 0.918 14 R CA 0.837 56.989 56.100 0.085 0.000 0.629 14 R CB -2.205 28.124 30.300 0.047 0.000 1.087 14 R HN 0.419 nan 8.270 nan 0.000 0.462 15 T N -2.155 112.460 114.554 0.102 0.000 2.929 15 T HA -0.179 4.172 4.350 0.001 0.000 0.271 15 T C 1.260 175.987 174.700 0.045 0.000 1.085 15 T CA 1.040 63.182 62.100 0.070 0.000 1.125 15 T CB -0.259 68.637 68.868 0.047 0.000 0.874 15 T HN 0.639 nan 8.240 nan 0.000 0.494 16 D N 0.663 121.088 120.400 0.041 0.000 2.312 16 D HA -0.071 4.569 4.640 0.001 0.000 0.211 16 D C 0.937 177.253 176.300 0.027 0.000 0.964 16 D CA 0.409 54.426 54.000 0.029 0.000 0.877 16 D CB -0.150 40.666 40.800 0.025 0.000 0.924 16 D HN 0.422 nan 8.370 nan 0.000 0.515 17 Q N 1.238 121.057 119.800 0.033 0.000 2.363 17 Q HA 0.321 4.662 4.340 0.001 0.000 0.265 17 Q C -2.632 173.388 176.000 0.033 0.000 1.032 17 Q CA -1.855 53.966 55.803 0.029 0.000 0.746 17 Q CB 2.450 31.205 28.738 0.027 0.000 1.237 17 Q HN 0.045 nan 8.270 nan 0.000 0.475 18 P HA 0.065 nan 4.420 nan 0.000 0.290 18 P C -1.021 176.296 177.300 0.029 0.000 1.276 18 P CA -0.462 62.655 63.100 0.029 0.000 0.808 18 P CB 1.071 32.785 31.700 0.023 0.000 0.966 19 Q N 2.709 122.528 119.800 0.032 0.000 2.283 19 Q HA 0.028 4.368 4.340 0.001 0.000 0.301 19 Q C -0.744 175.273 176.000 0.028 0.000 1.063 19 Q CA 0.612 56.434 55.803 0.032 0.000 0.952 19 Q CB 0.392 29.151 28.738 0.034 0.000 1.166 19 Q HN 0.329 nan 8.270 nan 0.000 0.381 20 K N 3.127 123.544 120.400 0.029 0.000 2.371 20 K HA 0.360 4.680 4.320 0.001 0.000 0.251 20 K C -1.252 175.368 176.600 0.033 0.000 0.934 20 K CA -0.871 55.433 56.287 0.028 0.000 0.798 20 K CB 1.271 33.786 32.500 0.025 0.000 1.204 20 K HN 0.613 nan 8.250 nan 0.000 0.427 21 N N 2.504 121.224 118.700 0.034 0.000 2.458 21 N HA 0.204 4.944 4.740 0.001 0.000 0.270 21 N C -0.703 174.835 175.510 0.046 0.000 1.102 21 N CA -0.217 52.858 53.050 0.042 0.000 0.967 21 N CB 0.461 38.972 38.487 0.040 0.000 1.078 21 N HN 0.401 nan 8.380 nan 0.000 0.471 22 I N 4.015 124.619 120.570 0.058 0.000 2.517 22 I HA 0.114 4.284 4.170 0.001 0.000 0.285 22 I C -1.500 174.663 176.117 0.076 0.000 1.106 22 I CA -1.169 60.168 61.300 0.061 0.000 1.402 22 I CB -0.016 38.025 38.000 0.070 0.000 1.399 22 I HN 0.372 nan 8.210 nan 0.000 0.535 23 P HA 0.071 nan 4.420 nan 0.000 0.269 23 P C -0.973 176.396 177.300 0.115 0.000 1.215 23 P CA -0.177 62.965 63.100 0.070 0.000 0.780 23 P CB 0.330 32.045 31.700 0.026 0.000 0.898 24 F N 1.803 121.727 119.950 -0.044 0.000 2.361 24 F HA 0.259 4.786 4.527 0.001 0.000 0.364 24 F C 1.238 176.996 175.800 -0.071 0.000 1.117 24 F CA -0.274 57.687 58.000 -0.065 0.000 1.071 24 F CB 0.944 39.896 39.000 -0.080 0.000 1.188 24 F HN 0.303 nan 8.300 nan 0.000 0.464 25 T N 2.815 117.097 114.554 -0.454 0.000 3.037 25 T HA 0.104 4.454 4.350 0.001 0.000 0.251 25 T C 0.717 175.199 174.700 -0.364 0.000 1.079 25 T CA -0.176 61.742 62.100 -0.303 0.000 1.067 25 T CB -0.206 68.527 68.868 -0.226 0.000 0.948 25 T HN 0.368 nan 8.240 nan 0.000 0.496 26 L N 2.946 123.792 121.223 -0.629 0.000 2.653 26 L HA 0.120 4.460 4.340 0.001 0.000 0.288 26 L C 0.558 177.264 176.870 -0.273 0.000 1.243 26 L CA 0.053 54.606 54.840 -0.479 0.000 0.906 26 L CB -0.074 41.654 42.059 -0.552 0.000 1.154 26 L HN 0.248 nan 8.230 nan 0.000 0.498 27 K N 4.750 124.991 120.400 -0.265 0.000 2.419 27 K HA 0.287 4.607 4.320 0.001 0.000 0.282 27 K C 1.015 177.529 176.600 -0.143 0.000 1.056 27 K CA 0.720 56.896 56.287 -0.184 0.000 1.035 27 K CB -0.169 32.217 32.500 -0.189 0.000 0.921 27 K HN 0.968 nan 8.250 nan 0.000 0.472 28 G N 3.207 111.954 108.800 -0.088 0.000 2.155 28 G HA2 -0.279 3.681 3.960 0.001 0.000 0.257 28 G HA3 -0.279 3.681 3.960 0.001 0.000 0.257 28 G C 0.352 175.235 174.900 -0.029 0.000 0.983 28 G CA 0.272 45.337 45.100 -0.058 0.000 0.676 28 G HN 0.686 nan 8.290 nan 0.000 0.528 29 C N 0.710 120.016 119.300 0.009 0.000 2.647 29 C HA 0.602 5.062 4.460 0.001 0.000 0.296 29 C C 2.293 177.381 174.990 0.163 0.000 1.403 29 C CA 0.074 59.141 59.018 0.082 0.000 1.781 29 C CB -0.373 27.465 27.740 0.163 0.000 2.464 29 C HN 0.733 nan 8.230 nan 0.000 0.559 30 G N 0.466 109.332 108.800 0.110 0.000 2.813 30 G HA2 0.282 4.243 3.960 0.001 0.000 0.209 30 G HA3 0.282 4.243 3.960 0.001 0.000 0.209 30 G C 0.973 175.891 174.900 0.030 0.000 1.150 30 G CA 0.912 46.083 45.100 0.118 0.000 0.785 30 G HN 0.622 nan 8.290 nan 0.000 0.535 31 A N 0.401 123.219 122.820 -0.003 0.000 2.749 31 A HA 0.683 5.004 4.320 0.001 0.000 0.299 31 A C 0.022 177.579 177.584 -0.045 0.000 1.105 31 A CA -0.408 51.616 52.037 -0.022 0.000 0.987 31 A CB -0.013 18.979 19.000 -0.014 0.000 1.180 31 A HN 0.197 nan 8.150 nan 0.000 0.528 32 L N -0.252 120.918 121.223 -0.088 0.000 2.334 32 L HA 0.421 4.761 4.340 0.001 0.000 0.273 32 L C 0.015 176.813 176.870 -0.120 0.000 1.013 32 L CA -1.049 53.729 54.840 -0.104 0.000 0.816 32 L CB 1.553 43.535 42.059 -0.128 0.000 1.278 32 L HN 0.352 nan 8.230 nan 0.000 0.431 33 D N 0.258 120.620 120.400 -0.063 0.000 2.362 33 D HA -0.121 4.519 4.640 0.001 0.000 0.238 33 D C 0.681 176.971 176.300 -0.017 0.000 1.212 33 D CA 0.322 54.315 54.000 -0.012 0.000 0.902 33 D CB 0.843 41.656 40.800 0.022 0.000 1.180 33 D HN 0.441 nan 8.370 nan 0.000 0.445 34 W N 2.216 123.442 121.300 -0.123 0.000 2.318 34 W HA -0.128 4.532 4.660 0.001 0.000 0.313 34 W C 2.154 178.599 176.519 -0.123 0.000 1.221 34 W CA 1.960 59.222 57.345 -0.138 0.000 1.266 34 W CB -0.570 28.836 29.460 -0.091 0.000 1.150 34 W HN 0.567 nan 8.180 nan 0.000 0.496 35 G N 0.339 109.381 108.800 0.404 0.000 2.446 35 G HA2 -0.374 3.587 3.960 0.001 0.000 0.217 35 G HA3 -0.374 3.587 3.960 0.001 0.000 0.217 35 G C 1.450 176.352 174.900 0.004 0.000 1.168 35 G CA 1.288 46.564 45.100 0.294 0.000 0.771 35 G HN 0.402 nan 8.290 nan 0.000 0.551 36 M N -0.016 119.559 119.600 -0.041 0.000 2.099 36 M HA -0.048 4.432 4.480 0.001 0.000 0.262 36 M C 2.736 178.932 176.300 -0.173 0.000 1.067 36 M CA 1.592 56.843 55.300 -0.081 0.000 1.124 36 M CB -0.153 32.409 32.600 -0.064 0.000 1.353 36 M HN 0.253 nan 8.290 nan 0.000 0.410 37 Q N -0.856 118.739 119.800 -0.342 0.000 2.181 37 Q HA -0.190 4.151 4.340 0.001 0.000 0.205 37 Q C 2.189 177.913 176.000 -0.461 0.000 0.980 37 Q CA 1.800 57.257 55.803 -0.577 0.000 0.862 37 Q CB -0.262 27.779 28.738 -1.162 0.000 0.905 37 Q HN 0.595 nan 8.270 nan 0.000 0.429 38 S N 0.376 115.732 115.700 -0.573 0.000 2.355 38 S HA -0.122 4.349 4.470 0.001 0.000 0.222 38 S C 1.847 176.341 174.600 -0.178 0.000 1.031 38 S CA 0.912 58.799 58.200 -0.522 0.000 0.993 38 S CB 0.061 62.849 63.200 -0.686 0.000 0.859 38 S HN 0.271 nan 8.310 nan 0.000 0.453 39 R N 0.380 120.819 120.500 -0.102 0.000 2.083 39 R HA 0.016 4.356 4.340 0.001 0.000 0.237 39 R C 2.361 178.673 176.300 0.021 0.000 1.137 39 R CA 1.631 57.717 56.100 -0.023 0.000 0.951 39 R CB -0.534 29.761 30.300 -0.009 0.000 0.851 39 R HN 0.406 nan 8.270 nan 0.000 0.434 40 L N 0.075 121.328 121.223 0.050 0.000 2.131 40 L HA -0.164 4.176 4.340 0.001 0.000 0.210 40 L C 2.232 179.242 176.870 0.234 0.000 1.092 40 L CA 1.021 55.969 54.840 0.181 0.000 0.759 40 L CB -0.263 41.908 42.059 0.186 0.000 0.903 40 L HN 0.168 nan 8.230 nan 0.000 0.435 41 S N -0.763 115.029 115.700 0.153 0.000 2.428 41 S HA -0.068 4.402 4.470 0.001 0.000 0.230 41 S C 2.016 176.662 174.600 0.078 0.000 1.014 41 S CA 0.712 58.995 58.200 0.138 0.000 0.957 41 S CB -0.085 63.176 63.200 0.101 0.000 0.784 41 S HN 0.351 nan 8.310 nan 0.000 0.499 42 R N 0.633 121.160 120.500 0.043 0.000 2.075 42 R HA 0.039 4.380 4.340 0.001 0.000 0.232 42 R C 2.058 178.355 176.300 -0.004 0.000 1.126 42 R CA 1.145 57.256 56.100 0.018 0.000 0.963 42 R CB -0.393 29.910 30.300 0.004 0.000 0.858 42 R HN 0.426 nan 8.270 nan 0.000 0.435 43 I N -0.400 120.162 120.570 -0.013 0.000 2.235 43 I HA -0.132 4.038 4.170 0.001 0.000 0.241 43 I C 0.389 176.348 176.117 -0.264 0.000 1.085 43 I CA 0.923 62.125 61.300 -0.164 0.000 1.378 43 I CB -0.070 37.798 38.000 -0.221 0.000 1.076 43 I HN -0.089 nan 8.210 nan 0.000 0.415 44 F N 1.980 121.921 119.950 -0.015 0.000 2.404 44 F HA 0.251 4.778 4.527 0.001 0.000 0.354 44 F C 0.727 176.487 175.800 -0.067 0.000 1.122 44 F CA -0.789 57.183 58.000 -0.046 0.000 1.080 44 F CB 0.270 39.229 39.000 -0.069 0.000 1.131 44 F HN -0.003 nan 8.300 nan 0.000 0.471 45 N N 5.576 124.306 118.700 0.050 0.000 2.447 45 N HA 0.008 4.748 4.740 0.001 0.000 0.263 45 N C -1.914 173.572 175.510 -0.041 0.000 1.226 45 N CA -1.046 51.997 53.050 -0.012 0.000 0.906 45 N CB 1.369 39.797 38.487 -0.098 0.000 1.060 45 N HN 0.225 nan 8.380 nan 0.000 0.468 46 P HA -0.110 nan 4.420 nan 0.000 0.216 46 P C 1.116 178.358 177.300 -0.097 0.000 1.153 46 P CA 1.309 64.358 63.100 -0.086 0.000 0.848 46 P CB 0.332 32.006 31.700 -0.043 0.000 0.787 47 K N -0.483 119.879 120.400 -0.063 0.000 1.991 47 K HA -0.107 4.213 4.320 0.001 0.000 0.212 47 K C 2.111 178.657 176.600 -0.089 0.000 1.049 47 K CA 2.375 58.628 56.287 -0.057 0.000 0.932 47 K CB -1.659 30.830 32.500 -0.019 0.000 0.717 47 K HN 0.317 nan 8.250 nan 0.000 0.441 48 T N -3.029 111.444 114.554 -0.135 0.000 3.044 48 T HA 0.183 4.534 4.350 0.001 0.000 0.250 48 T C 1.230 175.829 174.700 -0.169 0.000 1.081 48 T CA 0.816 62.811 62.100 -0.175 0.000 1.040 48 T CB 0.240 68.923 68.868 -0.309 0.000 0.962 48 T HN 0.379 nan 8.240 nan 0.000 0.506 49 G N 1.256 109.969 108.800 -0.146 0.000 2.198 49 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 49 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 49 G C -0.150 174.751 174.900 0.002 0.000 1.025 49 G CA 0.590 45.625 45.100 -0.108 0.000 0.769 49 G HN 0.755 nan 8.290 nan 0.000 0.507 50 K N -1.508 118.878 120.400 -0.022 0.000 2.439 50 K HA 0.821 5.141 4.320 0.001 0.000 0.260 50 K C -0.677 175.927 176.600 0.007 0.000 1.032 50 K CA -0.528 55.795 56.287 0.060 0.000 0.882 50 K CB 2.199 34.640 32.500 -0.098 0.000 1.420 50 K HN 0.121 nan 8.250 nan 0.000 0.455 51 T N 0.128 114.705 114.554 0.038 0.000 2.923 51 T HA 0.433 4.783 4.350 0.001 0.000 0.311 51 T C -1.764 172.969 174.700 0.055 0.000 1.183 51 T CA -0.575 61.516 62.100 -0.016 0.000 1.020 51 T CB 1.339 69.942 68.868 -0.442 0.000 1.165 51 T HN 0.172 nan 8.240 nan 0.000 0.482 52 V N 5.608 125.561 119.914 0.065 0.000 2.347 52 V HA 0.526 4.647 4.120 0.001 0.000 0.280 52 V C 0.105 176.202 176.094 0.004 0.000 1.021 52 V CA -0.662 61.649 62.300 0.018 0.000 0.847 52 V CB 1.256 33.061 31.823 -0.030 0.000 0.990 52 V HN 0.876 nan 8.190 nan 0.000 0.444 53 M N 6.281 125.888 119.600 0.012 0.000 2.227 53 M HA 0.580 5.061 4.480 0.001 0.000 0.335 53 M C -1.478 174.882 176.300 0.100 0.000 1.053 53 M CA -0.912 54.401 55.300 0.020 0.000 0.973 53 M CB 1.534 34.120 32.600 -0.023 0.000 1.623 53 M HN 0.582 nan 8.290 nan 0.000 0.434 54 L N 5.832 127.149 121.223 0.157 0.000 2.272 54 L HA 0.651 4.992 4.340 0.001 0.000 0.284 54 L C -0.884 176.194 176.870 0.347 0.000 1.045 54 L CA 0.082 55.087 54.840 0.275 0.000 0.842 54 L CB 0.737 42.987 42.059 0.319 0.000 1.224 54 L HN 0.754 nan 8.230 nan 0.000 0.430 55 A N 5.317 128.309 122.820 0.287 0.000 2.260 55 A HA 0.615 4.936 4.320 0.001 0.000 0.308 55 A C -0.478 177.260 177.584 0.257 0.000 1.254 55 A CA -0.479 51.642 52.037 0.141 0.000 0.874 55 A CB -0.151 18.882 19.000 0.054 0.000 1.153 55 A HN 0.747 nan 8.150 nan 0.000 0.527 56 F N 1.330 121.263 119.950 -0.027 0.000 2.761 56 F HA 0.315 4.842 4.527 0.001 0.000 0.367 56 F C 0.313 176.112 175.800 -0.002 0.000 1.386 56 F CA -0.907 57.057 58.000 -0.060 0.000 1.177 56 F CB 0.544 39.456 39.000 -0.146 0.000 1.092 56 F HN 0.457 nan 8.300 nan 0.000 0.517 57 D N -1.017 119.246 120.400 -0.228 0.000 2.369 57 D HA -0.091 4.549 4.640 0.001 0.000 0.211 57 D C 1.267 177.660 176.300 0.156 0.000 1.077 57 D CA 0.148 54.088 54.000 -0.100 0.000 0.842 57 D CB -0.708 40.008 40.800 -0.140 0.000 0.947 57 D HN 0.520 nan 8.370 nan 0.000 0.509 58 H N 1.149 120.339 119.070 0.201 0.000 2.489 58 H HA -0.037 4.520 4.556 0.001 0.000 0.295 58 H C 2.166 177.452 175.328 -0.070 0.000 1.082 58 H CA 1.214 57.337 56.048 0.124 0.000 1.295 58 H CB -0.353 29.445 29.762 0.058 0.000 1.380 58 H HN 0.328 nan 8.280 nan 0.000 0.548 59 G N 1.575 110.464 108.800 0.147 0.000 2.516 59 G HA2 -0.324 3.636 3.960 0.001 0.000 0.221 59 G HA3 -0.324 3.636 3.960 0.001 0.000 0.221 59 G C 1.557 176.509 174.900 0.085 0.000 1.107 59 G CA 0.908 46.046 45.100 0.063 0.000 0.747 59 G HN 0.651 nan 8.290 nan 0.000 0.567 60 Y N 0.982 121.365 120.300 0.137 0.000 2.274 60 Y HA 0.027 4.577 4.550 0.001 0.000 0.290 60 Y C 1.913 177.982 175.900 0.282 0.000 1.145 60 Y CA 1.239 59.451 58.100 0.188 0.000 1.203 60 Y CB -0.590 37.975 38.460 0.176 0.000 0.984 60 Y HN 0.307 nan 8.280 nan 0.000 0.533 61 F N -1.745 117.954 119.950 -0.419 0.000 2.767 61 F HA 0.458 4.985 4.527 0.001 0.000 0.323 61 F C 1.390 177.108 175.800 -0.137 0.000 1.091 61 F CA -0.402 57.440 58.000 -0.263 0.000 1.192 61 F CB -0.054 38.706 39.000 -0.401 0.000 1.056 61 F HN -0.026 nan 8.300 nan 0.000 0.571 62 Q N 1.366 120.762 119.800 -0.674 0.000 2.280 62 Q HA 0.374 4.715 4.340 0.001 0.000 0.228 62 Q C 1.174 177.031 176.000 -0.239 0.000 0.857 62 Q CA 0.281 55.737 55.803 -0.579 0.000 0.939 62 Q CB 1.241 29.531 28.738 -0.745 0.000 1.114 62 Q HN 0.606 nan 8.270 nan 0.000 0.514 63 G N 2.108 110.827 108.800 -0.135 0.000 2.598 63 G HA2 -0.238 3.722 3.960 0.001 0.000 0.244 63 G HA3 -0.238 3.722 3.960 0.001 0.000 0.244 63 G C -2.540 172.336 174.900 -0.041 0.000 1.302 63 G CA -0.736 44.331 45.100 -0.056 0.000 0.903 63 G HN 0.106 nan 8.290 nan 0.000 0.575 64 P HA 0.355 nan 4.420 nan 0.000 0.244 64 P C 0.424 177.716 177.300 -0.013 0.000 1.769 64 P CA 0.064 63.161 63.100 -0.004 0.000 1.102 64 P CB 0.319 32.021 31.700 0.002 0.000 1.937 65 T N 1.774 116.314 114.554 -0.023 0.000 2.855 65 T HA 0.060 4.411 4.350 0.001 0.000 0.322 65 T C 0.558 175.269 174.700 0.018 0.000 1.088 65 T CA 0.406 62.493 62.100 -0.022 0.000 1.104 65 T CB -0.026 68.816 68.868 -0.043 0.000 0.996 65 T HN 0.242 nan 8.240 nan 0.000 0.549 66 T N 2.621 117.188 114.554 0.021 0.000 2.871 66 T HA 0.371 4.721 4.350 0.001 0.000 0.296 66 T C 1.525 176.291 174.700 0.110 0.000 0.998 66 T CA 0.480 62.604 62.100 0.040 0.000 1.162 66 T CB 0.180 69.057 68.868 0.016 0.000 0.947 66 T HN 0.975 nan 8.240 nan 0.000 0.536 67 G N 2.464 111.329 108.800 0.109 0.000 2.241 67 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 67 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 67 G C 0.548 175.548 174.900 0.167 0.000 0.998 67 G CA 0.100 45.319 45.100 0.198 0.000 0.621 67 G HN 0.680 nan 8.290 nan 0.000 0.519 68 L N 0.373 121.648 121.223 0.086 0.000 2.857 68 L HA 0.429 4.769 4.340 0.001 0.000 0.249 68 L C 1.941 178.823 176.870 0.020 0.000 1.172 68 L CA 0.206 55.051 54.840 0.007 0.000 0.980 68 L CB 0.398 42.457 42.059 0.001 0.000 1.299 68 L HN 0.103 nan 8.230 nan 0.000 0.535 69 E N 1.052 121.266 120.200 0.023 0.000 2.049 69 E HA -0.099 4.251 4.350 0.001 0.000 0.198 69 E C 0.577 177.183 176.600 0.011 0.000 1.007 69 E CA 1.219 57.628 56.400 0.015 0.000 0.809 69 E CB 0.101 29.807 29.700 0.011 0.000 0.749 69 E HN 0.173 nan 8.360 nan 0.000 0.450 70 R N 0.762 121.263 120.500 0.000 0.000 2.443 70 R HA 0.198 4.538 4.340 0.001 0.000 0.287 70 R C 0.508 176.790 176.300 -0.029 0.000 1.425 70 R CA -0.195 55.901 56.100 -0.007 0.000 1.300 70 R CB 0.674 30.967 30.300 -0.013 0.000 1.129 70 R HN 0.134 nan 8.270 nan 0.000 0.577 71 I N 1.601 122.161 120.570 -0.017 0.000 2.208 71 I HA -0.310 3.861 4.170 0.001 0.000 0.245 71 I C 1.814 177.883 176.117 -0.081 0.000 1.097 71 I CA 1.639 62.902 61.300 -0.062 0.000 1.363 71 I CB -0.575 37.444 38.000 0.031 0.000 1.051 71 I HN 0.475 nan 8.210 nan 0.000 0.413 72 D N 0.511 120.897 120.400 -0.023 0.000 2.263 72 D HA -0.174 4.467 4.640 0.001 0.000 0.208 72 D C 2.054 178.315 176.300 -0.065 0.000 0.971 72 D CA 1.217 55.208 54.000 -0.016 0.000 0.867 72 D CB -0.191 40.617 40.800 0.013 0.000 0.929 72 D HN 0.390 nan 8.370 nan 0.000 0.492 73 I N -0.359 120.165 120.570 -0.076 0.000 3.136 73 I HA -0.033 4.138 4.170 0.001 0.000 0.262 73 I C 2.064 178.111 176.117 -0.116 0.000 1.132 73 I CA 0.026 61.276 61.300 -0.083 0.000 1.450 73 I CB 0.059 38.028 38.000 -0.051 0.000 1.315 73 I HN -0.186 nan 8.210 nan 0.000 0.460 74 N N 0.922 119.558 118.700 -0.107 0.000 2.058 74 N HA -0.106 4.635 4.740 0.001 0.000 0.191 74 N C 1.606 177.006 175.510 -0.183 0.000 1.037 74 N CA 1.603 54.589 53.050 -0.107 0.000 0.848 74 N CB 0.108 38.557 38.487 -0.063 0.000 1.021 74 N HN 0.146 nan 8.380 nan 0.000 0.422 75 I N -0.234 120.163 120.570 -0.288 0.000 3.228 75 I HA 0.147 4.318 4.170 0.001 0.000 0.279 75 I C 2.022 177.587 176.117 -0.921 0.000 1.221 75 I CA 0.377 61.386 61.300 -0.485 0.000 1.458 75 I CB -1.371 36.277 38.000 -0.586 0.000 1.105 75 I HN 0.052 nan 8.210 nan 0.000 0.445 76 A N 2.647 124.982 122.820 -0.808 0.000 1.917 76 A HA -0.127 4.193 4.320 0.001 0.000 0.219 76 A C 0.050 177.119 177.584 -0.858 0.000 1.182 76 A CA 1.812 53.215 52.037 -1.057 0.000 0.633 76 A CB -2.031 16.754 19.000 -0.358 0.000 0.819 76 A HN 0.286 nan 8.150 nan 0.000 0.448 77 P HA -0.099 nan 4.420 nan 0.000 0.222 77 P C 1.287 178.487 177.300 -0.166 0.000 1.147 77 P CA 0.791 63.758 63.100 -0.222 0.000 0.790 77 P CB -0.166 31.459 31.700 -0.127 0.000 0.780 78 L N -2.707 118.327 121.223 -0.316 0.000 2.341 78 L HA -0.030 4.310 4.340 0.001 0.000 0.214 78 L C 2.270 179.190 176.870 0.083 0.000 1.115 78 L CA 0.647 55.454 54.840 -0.056 0.000 0.820 78 L CB -0.792 41.205 42.059 -0.102 0.000 0.944 78 L HN -0.116 nan 8.230 nan 0.000 0.452 79 F N 1.437 121.387 119.950 0.001 0.000 2.091 79 F HA -0.257 4.271 4.527 0.001 0.000 0.299 79 F C 2.526 178.293 175.800 -0.054 0.000 1.103 79 F CA 1.365 59.357 58.000 -0.013 0.000 1.228 79 F CB -1.152 37.833 39.000 -0.026 0.000 0.984 79 F HN 0.268 nan 8.300 nan 0.000 0.477 80 E N -0.778 119.432 120.200 0.017 0.000 2.267 80 E HA -0.211 4.139 4.350 0.001 0.000 0.197 80 E C 1.066 177.502 176.600 -0.274 0.000 0.998 80 E CA 1.630 57.914 56.400 -0.193 0.000 0.830 80 E CB -0.714 28.770 29.700 -0.362 0.000 0.751 80 E HN 0.563 nan 8.360 nan 0.000 0.491 81 H N 0.293 119.403 119.070 0.067 0.000 2.517 81 H HA 0.488 5.044 4.556 0.001 0.000 0.282 81 H C 0.174 175.521 175.328 0.032 0.000 1.023 81 H CA 0.293 56.362 56.048 0.036 0.000 1.169 81 H CB 0.319 30.096 29.762 0.025 0.000 1.454 81 H HN 0.151 nan 8.280 nan 0.000 0.556 82 A N 0.671 123.564 122.820 0.122 0.000 2.340 82 A HA 0.266 4.586 4.320 0.001 0.000 0.331 82 A C 0.436 178.047 177.584 0.045 0.000 1.140 82 A CA -0.677 51.419 52.037 0.098 0.000 0.801 82 A CB 1.436 20.529 19.000 0.155 0.000 1.234 82 A HN 0.003 nan 8.150 nan 0.000 0.469 83 D N -0.111 120.299 120.400 0.017 0.000 2.137 83 D HA 0.060 4.700 4.640 0.001 0.000 0.202 83 D C 0.351 176.641 176.300 -0.017 0.000 0.970 83 D CA 1.741 55.743 54.000 0.002 0.000 0.837 83 D CB 0.422 41.227 40.800 0.007 0.000 0.981 83 D HN 0.304 nan 8.370 nan 0.000 0.475 84 V N 0.512 120.413 119.914 -0.022 0.000 3.012 84 V HA 0.364 4.484 4.120 0.001 0.000 0.307 84 V C -1.566 174.528 176.094 0.001 0.000 1.166 84 V CA -0.821 61.453 62.300 -0.042 0.000 0.974 84 V CB 2.171 33.929 31.823 -0.108 0.000 1.040 84 V HN -0.110 nan 8.190 nan 0.000 0.428 85 L N 5.779 126.994 121.223 -0.012 0.000 2.334 85 L HA 0.690 5.030 4.340 0.001 0.000 0.275 85 L C -0.311 176.496 176.870 -0.105 0.000 1.036 85 L CA -0.559 54.300 54.840 0.033 0.000 0.807 85 L CB 1.769 43.841 42.059 0.023 0.000 1.231 85 L HN 0.745 nan 8.230 nan 0.000 0.438 86 M N 4.323 123.797 119.600 -0.210 0.000 2.106 86 M HA 0.559 5.040 4.480 0.001 0.000 0.288 86 M C -0.990 174.880 176.300 -0.715 0.000 0.941 86 M CA -0.254 54.839 55.300 -0.345 0.000 0.934 86 M CB 1.167 33.639 32.600 -0.212 0.000 1.551 86 M HN 0.895 nan 8.290 nan 0.000 0.437 87 C N 0.270 119.190 119.300 -0.634 0.000 3.340 87 C HA 0.906 5.367 4.460 0.001 0.000 0.333 87 C C 0.507 175.307 174.990 -0.316 0.000 1.464 87 C CA -0.272 58.339 59.018 -0.679 0.000 1.337 87 C CB 1.369 28.539 27.740 -0.951 0.000 1.740 87 C HN 0.916 nan 8.230 nan 0.000 0.450 88 T N -0.938 113.498 114.554 -0.196 0.000 2.828 88 T HA 0.321 4.672 4.350 0.001 0.000 0.290 88 T C 1.152 175.800 174.700 -0.086 0.000 1.019 88 T CA 0.101 62.134 62.100 -0.112 0.000 1.031 88 T CB 0.559 69.410 68.868 -0.028 0.000 1.001 88 T HN 1.102 nan 8.240 nan 0.000 0.531 89 R N 0.540 120.998 120.500 -0.069 0.000 2.115 89 R HA 0.069 4.410 4.340 0.001 0.000 0.226 89 R C 2.281 178.569 176.300 -0.020 0.000 1.100 89 R CA 1.224 57.295 56.100 -0.049 0.000 0.980 89 R CB -1.163 29.110 30.300 -0.045 0.000 0.875 89 R HN 0.709 nan 8.270 nan 0.000 0.445 90 G N 2.015 110.812 108.800 -0.005 0.000 2.433 90 G HA2 -0.161 3.800 3.960 0.001 0.000 0.216 90 G HA3 -0.161 3.800 3.960 0.001 0.000 0.216 90 G C 1.485 176.404 174.900 0.032 0.000 1.186 90 G CA 0.634 45.744 45.100 0.016 0.000 0.779 90 G HN 0.146 nan 8.290 nan 0.000 0.543 91 I N 0.486 121.082 120.570 0.043 0.000 2.226 91 I HA -0.077 4.093 4.170 0.001 0.000 0.245 91 I C 2.708 178.877 176.117 0.086 0.000 1.100 91 I CA 0.792 62.144 61.300 0.087 0.000 1.374 91 I CB -0.906 37.173 38.000 0.132 0.000 1.057 91 I HN 0.146 nan 8.210 nan 0.000 0.413 92 L N 1.093 122.339 121.223 0.038 0.000 1.990 92 L HA -0.224 4.116 4.340 0.001 0.000 0.213 92 L C 2.744 179.625 176.870 0.018 0.000 1.072 92 L CA 1.922 56.772 54.840 0.016 0.000 0.755 92 L CB -0.570 41.466 42.059 -0.038 0.000 0.889 92 L HN 0.107 nan 8.230 nan 0.000 0.432 93 R N -0.862 119.645 120.500 0.012 0.000 2.092 93 R HA -0.106 4.235 4.340 0.001 0.000 0.231 93 R C 2.337 178.652 176.300 0.026 0.000 1.119 93 R CA 1.526 57.634 56.100 0.012 0.000 0.970 93 R CB -0.377 29.927 30.300 0.007 0.000 0.864 93 R HN 0.663 nan 8.270 nan 0.000 0.440 94 S N -0.107 115.616 115.700 0.038 0.000 2.388 94 S HA -0.057 4.414 4.470 0.001 0.000 0.223 94 S C 1.859 176.493 174.600 0.056 0.000 1.034 94 S CA 1.004 59.230 58.200 0.044 0.000 0.963 94 S CB 0.065 63.293 63.200 0.046 0.000 0.827 94 S HN 0.256 nan 8.310 nan 0.000 0.481 95 V N -1.818 118.144 119.914 0.081 0.000 3.382 95 V HA 0.513 4.634 4.120 0.001 0.000 0.296 95 V C -0.152 176.034 176.094 0.153 0.000 1.529 95 V CA -0.597 61.765 62.300 0.103 0.000 1.048 95 V CB 0.190 32.076 31.823 0.105 0.000 0.878 95 V HN 0.244 nan 8.190 nan 0.000 0.442 96 V N 3.053 123.042 119.914 0.125 0.000 2.364 96 V HA 0.481 4.601 4.120 0.001 0.000 0.272 96 V C -2.385 173.733 176.094 0.040 0.000 1.036 96 V CA -1.666 60.682 62.300 0.080 0.000 0.880 96 V CB 0.934 32.727 31.823 -0.050 0.000 0.991 96 V HN 0.287 nan 8.190 nan 0.000 0.460 97 P HA 0.239 nan 4.420 nan 0.000 0.276 97 P C -2.111 175.192 177.300 0.005 0.000 1.235 97 P CA -1.432 61.698 63.100 0.050 0.000 0.772 97 P CB 0.498 32.249 31.700 0.086 0.000 0.871 98 P HA -0.190 nan 4.420 nan 0.000 0.216 98 P C 1.082 178.376 177.300 -0.009 0.000 1.150 98 P CA 1.552 64.644 63.100 -0.013 0.000 0.837 98 P CB -0.249 31.449 31.700 -0.004 0.000 0.786 99 A N -1.036 121.788 122.820 0.007 0.000 2.216 99 A HA -0.092 4.228 4.320 0.001 0.000 0.214 99 A C 1.882 179.476 177.584 0.016 0.000 1.160 99 A CA 1.483 53.527 52.037 0.012 0.000 0.725 99 A CB -1.667 17.344 19.000 0.019 0.000 0.784 99 A HN 0.186 nan 8.150 nan 0.000 0.472 100 T N 0.189 114.752 114.554 0.016 0.000 2.869 100 T HA -0.187 4.164 4.350 0.001 0.000 0.270 100 T C 1.074 175.772 174.700 -0.003 0.000 1.082 100 T CA 1.141 63.256 62.100 0.025 0.000 1.123 100 T CB -0.528 68.312 68.868 -0.046 0.000 0.856 100 T HN 0.679 nan 8.240 nan 0.000 0.499 101 N N 0.683 119.372 118.700 -0.018 0.000 2.727 101 N HA -0.176 4.565 4.740 0.001 0.000 0.249 101 N C -0.299 175.199 175.510 -0.019 0.000 1.048 101 N CA 0.463 53.505 53.050 -0.014 0.000 0.714 101 N CB -0.744 37.743 38.487 0.000 0.000 0.959 101 N HN 0.433 nan 8.380 nan 0.000 0.544 102 R N -0.123 120.352 120.500 -0.042 0.000 2.740 102 R HA 0.614 4.955 4.340 0.001 0.000 0.282 102 R C -2.439 173.829 176.300 -0.053 0.000 0.969 102 R CA -1.916 54.160 56.100 -0.040 0.000 0.918 102 R CB 1.128 31.404 30.300 -0.041 0.000 1.175 102 R HN -0.040 nan 8.270 nan 0.000 0.464 103 P HA 0.038 nan 4.420 nan 0.000 0.268 103 P C -1.174 176.085 177.300 -0.068 0.000 1.205 103 P CA -0.390 62.681 63.100 -0.048 0.000 0.771 103 P CB 0.816 32.491 31.700 -0.043 0.000 0.858 104 V N 1.263 121.132 119.914 -0.076 0.000 2.769 104 V HA 0.564 4.685 4.120 0.001 0.000 0.312 104 V C -0.710 175.326 176.094 -0.097 0.000 1.061 104 V CA -0.879 61.361 62.300 -0.099 0.000 0.931 104 V CB 2.321 34.074 31.823 -0.117 0.000 1.010 104 V HN 0.169 nan 8.190 nan 0.000 0.433 105 V N 6.341 126.184 119.914 -0.118 0.000 2.311 105 V HA 0.370 4.491 4.120 0.001 0.000 0.275 105 V C 0.275 176.283 176.094 -0.143 0.000 1.022 105 V CA -0.394 61.838 62.300 -0.114 0.000 0.830 105 V CB 1.043 32.799 31.823 -0.111 0.000 1.012 105 V HN 0.841 nan 8.190 nan 0.000 0.452 106 L N 4.974 126.121 121.223 -0.128 0.000 2.455 106 L HA 0.319 4.660 4.340 0.001 0.000 0.272 106 L C 0.844 177.618 176.870 -0.161 0.000 1.174 106 L CA -0.240 54.514 54.840 -0.144 0.000 0.869 106 L CB 0.636 42.627 42.059 -0.112 0.000 1.130 106 L HN 0.656 nan 8.230 nan 0.000 0.474 107 R N 3.910 124.290 120.500 -0.199 0.000 2.316 107 R HA 0.294 4.634 4.340 0.001 0.000 0.314 107 R C -0.005 176.151 176.300 -0.241 0.000 1.069 107 R CA 0.462 56.414 56.100 -0.246 0.000 0.959 107 R CB 0.949 31.065 30.300 -0.307 0.000 0.987 107 R HN 0.637 nan 8.270 nan 0.000 0.446 108 A N 3.304 125.987 122.820 -0.228 0.000 2.589 108 A HA 0.261 4.581 4.320 0.001 0.000 0.283 108 A C -0.343 177.134 177.584 -0.180 0.000 1.187 108 A CA 0.057 51.989 52.037 -0.173 0.000 0.957 108 A CB -0.072 18.855 19.000 -0.121 0.000 1.175 108 A HN 0.803 nan 8.150 nan 0.000 0.532 109 S N -1.515 114.021 115.700 -0.274 0.000 2.648 109 S HA 0.943 5.414 4.470 0.001 0.000 0.305 109 S C 0.132 174.556 174.600 -0.294 0.000 1.094 109 S CA -0.142 57.927 58.200 -0.218 0.000 0.983 109 S CB 1.978 65.076 63.200 -0.169 0.000 1.101 109 S HN 1.487 nan 8.310 nan 0.000 0.514 110 G N -0.801 107.956 108.800 -0.071 0.000 2.356 110 G HA2 0.627 4.588 3.960 0.001 0.000 0.281 110 G HA3 0.627 4.588 3.960 0.001 0.000 0.281 110 G C -0.025 174.953 174.900 0.129 0.000 1.246 110 G CA 0.184 45.356 45.100 0.120 0.000 0.889 110 G HN 2.086 nan 8.290 nan 0.000 0.486 111 A N -1.143 121.766 122.820 0.148 0.000 3.168 111 A HA -0.080 4.240 4.320 0.001 0.000 0.249 111 A C 0.420 178.042 177.584 0.063 0.000 1.280 111 A CA 1.757 53.840 52.037 0.077 0.000 1.128 111 A CB -2.524 16.489 19.000 0.021 0.000 1.160 111 A HN 2.454 nan 8.150 nan 0.000 0.900 112 N N 0.308 119.082 118.700 0.123 0.000 2.459 112 N HA 0.800 5.540 4.740 0.001 0.000 0.288 112 N C -0.326 175.275 175.510 0.151 0.000 1.186 112 N CA 0.055 53.157 53.050 0.086 0.000 0.917 112 N CB 1.356 39.864 38.487 0.035 0.000 1.219 112 N HN 0.708 nan 8.380 nan 0.000 0.525 113 S N -1.060 114.716 115.700 0.127 0.000 2.632 113 S HA 0.413 4.883 4.470 0.001 0.000 0.289 113 S C 1.197 175.889 174.600 0.154 0.000 1.115 113 S CA -0.996 57.284 58.200 0.133 0.000 0.889 113 S CB 0.938 64.179 63.200 0.069 0.000 1.116 113 S HN 0.678 nan 8.310 nan 0.000 0.486 114 I N -1.281 119.354 120.570 0.108 0.000 3.334 114 I HA 0.111 4.282 4.170 0.001 0.000 0.282 114 I C 0.758 176.911 176.117 0.060 0.000 1.313 114 I CA 0.905 62.262 61.300 0.095 0.000 1.396 114 I CB -0.559 37.443 38.000 0.004 0.000 1.054 114 I HN 0.480 nan 8.210 nan 0.000 0.495 115 L N 1.138 122.390 121.223 0.048 0.000 2.558 115 L HA 0.383 4.723 4.340 0.001 0.000 0.225 115 L C 1.149 178.042 176.870 0.038 0.000 1.128 115 L CA 0.167 55.027 54.840 0.035 0.000 0.868 115 L CB -0.234 41.841 42.059 0.026 0.000 1.006 115 L HN 0.445 nan 8.230 nan 0.000 0.454 116 A N -0.326 122.522 122.820 0.047 0.000 2.507 116 A HA 0.456 4.776 4.320 0.001 0.000 0.284 116 A C -0.844 176.766 177.584 0.044 0.000 1.281 116 A CA -0.502 51.559 52.037 0.041 0.000 0.744 116 A CB 0.781 19.800 19.000 0.032 0.000 1.332 116 A HN 0.039 nan 8.150 nan 0.000 0.454 117 E N -0.242 119.987 120.200 0.048 0.000 2.480 117 E HA 0.113 4.464 4.350 0.001 0.000 0.258 117 E C 0.609 177.202 176.600 -0.011 0.000 0.984 117 E CA 0.077 56.508 56.400 0.051 0.000 0.930 117 E CB 0.412 30.203 29.700 0.152 0.000 0.936 117 E HN 0.638 nan 8.360 nan 0.000 0.466 118 L N 4.063 125.259 121.223 -0.044 0.000 2.046 118 L HA -0.136 4.205 4.340 0.001 0.000 0.208 118 L C 1.902 178.539 176.870 -0.389 0.000 1.077 118 L CA 2.353 57.123 54.840 -0.118 0.000 0.747 118 L CB -0.571 41.459 42.059 -0.047 0.000 0.896 118 L HN 0.715 nan 8.230 nan 0.000 0.432 119 S N -1.153 114.218 115.700 -0.547 0.000 2.607 119 S HA -0.039 4.432 4.470 0.001 0.000 0.224 119 S C 1.142 175.495 174.600 -0.412 0.000 0.969 119 S CA 0.179 57.719 58.200 -1.100 0.000 0.927 119 S CB -1.019 61.757 63.200 -0.707 0.000 0.772 119 S HN 0.518 nan 8.310 nan 0.000 0.533 120 N N 2.932 121.453 118.700 -0.299 0.000 3.050 120 N HA 0.170 4.911 4.740 0.001 0.000 0.289 120 N C -0.719 174.636 175.510 -0.257 0.000 1.209 120 N CA 0.111 52.853 53.050 -0.513 0.000 1.154 120 N CB -0.258 37.861 38.487 -0.612 0.000 1.444 120 N HN 0.565 nan 8.380 nan 0.000 0.529 121 E N 0.095 120.228 120.200 -0.112 0.000 2.221 121 E HA 0.751 5.101 4.350 0.001 0.000 0.268 121 E C -0.937 175.655 176.600 -0.013 0.000 0.933 121 E CA -1.066 55.340 56.400 0.010 0.000 0.809 121 E CB 1.755 31.545 29.700 0.149 0.000 1.190 121 E HN 0.435 nan 8.360 nan 0.000 0.406 122 A N 1.220 124.035 122.820 -0.008 0.000 2.486 122 A HA 0.537 4.858 4.320 0.001 0.000 0.289 122 A C -0.864 176.705 177.584 -0.025 0.000 1.176 122 A CA -0.643 51.383 52.037 -0.018 0.000 0.757 122 A CB 1.137 20.122 19.000 -0.024 0.000 1.337 122 A HN 0.355 nan 8.150 nan 0.000 0.423 123 V N 0.967 120.863 119.914 -0.030 0.000 2.572 123 V HA 0.345 4.465 4.120 0.001 0.000 0.291 123 V C 1.253 177.320 176.094 -0.045 0.000 1.039 123 V CA 1.028 63.302 62.300 -0.044 0.000 1.055 123 V CB 0.994 32.793 31.823 -0.040 0.000 0.969 123 V HN 1.188 nan 8.190 nan 0.000 0.482 124 A N 5.904 128.685 122.820 -0.065 0.000 2.348 124 A HA 0.585 4.906 4.320 0.001 0.000 0.224 124 A C 0.055 177.608 177.584 -0.052 0.000 1.227 124 A CA 0.259 52.261 52.037 -0.058 0.000 0.885 124 A CB -0.050 18.897 19.000 -0.089 0.000 0.933 124 A HN 0.939 nan 8.150 nan 0.000 0.506 125 L N -3.771 117.420 121.223 -0.053 0.000 2.724 125 L HA 0.605 4.946 4.340 0.001 0.000 0.258 125 L C -0.479 176.367 176.870 -0.040 0.000 0.967 125 L CA -1.082 53.732 54.840 -0.043 0.000 0.891 125 L CB 0.587 42.616 42.059 -0.050 0.000 1.456 125 L HN 0.072 nan 8.230 nan 0.000 0.416 126 S N 0.747 116.428 115.700 -0.031 0.000 2.592 126 S HA 0.442 4.912 4.470 0.001 0.000 0.271 126 S C 1.030 175.613 174.600 -0.029 0.000 1.326 126 S CA -0.060 58.124 58.200 -0.027 0.000 1.024 126 S CB 0.947 64.134 63.200 -0.021 0.000 0.921 126 S HN 0.936 nan 8.310 nan 0.000 0.527 127 M N 1.365 120.948 119.600 -0.028 0.000 2.213 127 M HA -0.081 4.400 4.480 0.001 0.000 0.263 127 M C 1.465 177.751 176.300 -0.022 0.000 1.062 127 M CA 1.930 57.214 55.300 -0.027 0.000 1.105 127 M CB -1.142 31.444 32.600 -0.023 0.000 1.385 127 M HN 0.955 nan 8.290 nan 0.000 0.417 128 D N -0.136 120.253 120.400 -0.019 0.000 2.160 128 D HA -0.277 4.364 4.640 0.001 0.000 0.189 128 D C 1.658 177.948 176.300 -0.017 0.000 1.003 128 D CA 2.236 56.227 54.000 -0.016 0.000 0.846 128 D CB -0.374 40.418 40.800 -0.014 0.000 0.949 128 D HN 0.516 nan 8.370 nan 0.000 0.446 129 D N -1.127 119.261 120.400 -0.020 0.000 2.178 129 D HA -0.002 4.639 4.640 0.001 0.000 0.202 129 D C 1.946 178.230 176.300 -0.027 0.000 0.974 129 D CA 1.325 55.312 54.000 -0.022 0.000 0.841 129 D CB -0.445 40.341 40.800 -0.023 0.000 0.953 129 D HN 0.312 nan 8.370 nan 0.000 0.478 130 A N -0.133 122.668 122.820 -0.031 0.000 1.908 130 A HA -0.137 4.183 4.320 0.001 0.000 0.218 130 A C 2.491 180.058 177.584 -0.028 0.000 1.181 130 A CA 1.480 53.495 52.037 -0.036 0.000 0.627 130 A CB -0.762 18.214 19.000 -0.041 0.000 0.818 130 A HN 0.199 nan 8.150 nan 0.000 0.445 131 V N -0.148 119.753 119.914 -0.021 0.000 2.427 131 V HA -0.197 3.923 4.120 0.001 0.000 0.248 131 V C 2.607 178.694 176.094 -0.013 0.000 1.051 131 V CA 2.077 64.369 62.300 -0.014 0.000 1.048 131 V CB -0.737 31.080 31.823 -0.010 0.000 0.666 131 V HN 0.676 nan 8.190 nan 0.000 0.456 132 R N -0.149 120.342 120.500 -0.015 0.000 2.152 132 R HA -0.073 4.267 4.340 0.001 0.000 0.232 132 R C 1.797 178.088 176.300 -0.015 0.000 1.117 132 R CA 1.297 57.390 56.100 -0.013 0.000 0.981 132 R CB -0.119 30.174 30.300 -0.013 0.000 0.870 132 R HN 0.448 nan 8.270 nan 0.000 0.451 133 L N 0.814 122.025 121.223 -0.021 0.000 2.611 133 L HA 0.085 4.426 4.340 0.001 0.000 0.229 133 L C 0.149 177.003 176.870 -0.025 0.000 1.137 133 L CA -0.175 54.650 54.840 -0.025 0.000 0.901 133 L CB -0.134 41.905 42.059 -0.034 0.000 1.098 133 L HN 0.286 nan 8.230 nan 0.000 0.456 134 N N 0.363 119.052 118.700 -0.018 0.000 2.740 134 N HA -0.179 4.562 4.740 0.001 0.000 0.248 134 N C -0.189 175.308 175.510 -0.022 0.000 1.062 134 N CA 0.588 53.630 53.050 -0.014 0.000 0.704 134 N CB -0.921 37.560 38.487 -0.011 0.000 0.968 134 N HN 0.212 nan 8.380 nan 0.000 0.547 135 S N -0.736 114.947 115.700 -0.028 0.000 2.593 135 S HA 0.162 4.633 4.470 0.001 0.000 0.269 135 S C 1.449 176.032 174.600 -0.029 0.000 1.334 135 S CA -0.210 57.967 58.200 -0.039 0.000 1.015 135 S CB 1.327 64.498 63.200 -0.048 0.000 0.912 135 S HN 0.470 nan 8.310 nan 0.000 0.541 136 C N 1.250 120.529 119.300 -0.035 0.000 2.590 136 C HA 0.629 5.090 4.460 0.001 0.000 0.272 136 C C 1.168 176.146 174.990 -0.020 0.000 1.338 136 C CA 0.281 59.285 59.018 -0.023 0.000 1.746 136 C CB -1.419 26.305 27.740 -0.028 0.000 2.020 136 C HN 0.921 nan 8.230 nan 0.000 0.531 137 A N -0.309 122.490 122.820 -0.036 0.000 2.544 137 A HA 0.619 4.939 4.320 0.001 0.000 0.291 137 A C -1.282 176.270 177.584 -0.054 0.000 1.055 137 A CA -0.160 51.857 52.037 -0.033 0.000 0.651 137 A CB 0.411 19.400 19.000 -0.019 0.000 1.296 137 A HN 0.580 nan 8.150 nan 0.000 0.431 138 V N -2.029 117.852 119.914 -0.055 0.000 2.715 138 V HA 0.992 5.113 4.120 0.001 0.000 0.310 138 V C 0.107 176.153 176.094 -0.080 0.000 1.054 138 V CA -0.243 62.013 62.300 -0.074 0.000 0.928 138 V CB 1.088 32.871 31.823 -0.068 0.000 1.007 138 V HN 2.309 nan 8.190 nan 0.000 0.437 139 A N 2.558 125.313 122.820 -0.107 0.000 2.401 139 A HA 1.076 5.396 4.320 0.001 0.000 0.310 139 A C -0.172 177.327 177.584 -0.141 0.000 1.075 139 A CA -0.175 51.793 52.037 -0.114 0.000 0.746 139 A CB 1.757 20.684 19.000 -0.122 0.000 1.277 139 A HN 2.377 nan 8.150 nan 0.000 0.425 140 A N 1.005 123.749 122.820 -0.127 0.000 2.594 140 A HA 0.751 5.071 4.320 0.001 0.000 0.291 140 A C -1.258 176.246 177.584 -0.133 0.000 1.105 140 A CA -0.599 51.355 52.037 -0.137 0.000 0.694 140 A CB 1.236 20.174 19.000 -0.104 0.000 1.291 140 A HN 0.715 nan 8.150 nan 0.000 0.410 141 Q N 0.201 119.914 119.800 -0.145 0.000 2.230 141 Q HA 0.513 4.853 4.340 0.001 0.000 0.253 141 Q C -0.939 174.903 176.000 -0.262 0.000 0.919 141 Q CA -0.508 55.143 55.803 -0.253 0.000 0.908 141 Q CB 2.171 30.695 28.738 -0.356 0.000 1.245 141 Q HN 0.704 nan 8.270 nan 0.000 0.437 142 V N 3.159 122.891 119.914 -0.303 0.000 2.628 142 V HA 0.412 4.532 4.120 0.001 0.000 0.306 142 V C -1.641 174.291 176.094 -0.270 0.000 1.045 142 V CA -0.459 61.737 62.300 -0.173 0.000 0.905 142 V CB 1.136 32.917 31.823 -0.070 0.000 0.997 142 V HN 0.717 nan 8.190 nan 0.000 0.436 143 Y N 6.688 127.049 120.300 0.103 0.000 2.747 143 Y HA 0.486 5.037 4.550 0.001 0.000 0.362 143 Y C 0.439 176.427 175.900 0.147 0.000 1.026 143 Y CA -1.025 57.159 58.100 0.141 0.000 1.135 143 Y CB 0.467 39.006 38.460 0.132 0.000 1.175 143 Y HN 0.396 nan 8.280 nan 0.000 0.643 144 I N 1.089 121.810 120.570 0.252 0.000 2.815 144 I HA 0.030 4.201 4.170 0.001 0.000 0.291 144 I C 1.491 177.783 176.117 0.292 0.000 1.209 144 I CA 1.062 62.490 61.300 0.213 0.000 1.431 144 I CB 0.001 38.061 38.000 0.100 0.000 1.351 144 I HN 0.847 nan 8.210 nan 0.000 0.585 145 G N 4.466 113.387 108.800 0.202 0.000 2.267 145 G HA2 -0.263 3.697 3.960 0.001 0.000 0.257 145 G HA3 -0.263 3.697 3.960 0.001 0.000 0.257 145 G C 0.536 175.499 174.900 0.105 0.000 0.998 145 G CA 0.453 45.645 45.100 0.153 0.000 0.620 145 G HN 0.610 nan 8.290 nan 0.000 0.529 146 S N -0.427 115.358 115.700 0.143 0.000 2.655 146 S HA 0.454 4.925 4.470 0.001 0.000 0.265 146 S C 1.255 175.863 174.600 0.013 0.000 1.240 146 S CA 0.357 58.604 58.200 0.078 0.000 0.986 146 S CB 1.719 64.975 63.200 0.092 0.000 0.985 146 S HN 0.484 nan 8.310 nan 0.000 0.562 147 E N -0.164 119.992 120.200 -0.074 0.000 2.110 147 E HA -0.190 4.161 4.350 0.001 0.000 0.193 147 E C -0.112 176.270 176.600 -0.362 0.000 0.988 147 E CA 1.429 57.683 56.400 -0.243 0.000 0.804 147 E CB -0.072 29.414 29.700 -0.356 0.000 0.745 147 E HN 0.715 nan 8.360 nan 0.000 0.458 148 Y N 0.640 120.942 120.300 0.004 0.000 2.746 148 Y HA 0.166 4.717 4.550 0.001 0.000 0.312 148 Y C 1.433 177.399 175.900 0.110 0.000 1.117 148 Y CA -0.159 57.965 58.100 0.040 0.000 1.324 148 Y CB 0.187 38.641 38.460 -0.010 0.000 1.173 148 Y HN 0.154 nan 8.280 nan 0.000 0.529 149 E N -0.159 120.164 120.200 0.205 0.000 2.153 149 E HA -0.294 4.056 4.350 0.001 0.000 0.194 149 E C 1.526 178.254 176.600 0.214 0.000 0.988 149 E CA 1.413 57.949 56.400 0.226 0.000 0.811 149 E CB 0.057 29.862 29.700 0.176 0.000 0.746 149 E HN 0.689 nan 8.360 nan 0.000 0.466 150 H N 0.465 119.599 119.070 0.106 0.000 2.293 150 H HA -0.124 4.432 4.556 0.001 0.000 0.300 150 H C 2.149 177.537 175.328 0.100 0.000 1.082 150 H CA 2.335 58.434 56.048 0.085 0.000 1.308 150 H CB -0.127 29.673 29.762 0.064 0.000 1.375 150 H HN 0.088 nan 8.280 nan 0.000 0.495 151 Q N 0.472 120.358 119.800 0.144 0.000 2.124 151 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 151 Q C 2.538 178.563 176.000 0.041 0.000 0.977 151 Q CA 1.967 57.807 55.803 0.063 0.000 0.850 151 Q CB -0.561 28.274 28.738 0.161 0.000 0.901 151 Q HN 0.613 nan 8.270 nan 0.000 0.429 152 S N -0.747 115.028 115.700 0.126 0.000 2.368 152 S HA -0.140 4.331 4.470 0.001 0.000 0.225 152 S C 1.983 176.602 174.600 0.031 0.000 1.030 152 S CA 1.346 59.624 58.200 0.130 0.000 0.999 152 S CB -0.592 62.767 63.200 0.265 0.000 0.844 152 S HN 0.450 nan 8.310 nan 0.000 0.459 153 I N 1.515 122.085 120.570 -0.000 0.000 2.353 153 I HA -0.066 4.104 4.170 0.001 0.000 0.248 153 I C 2.736 178.805 176.117 -0.080 0.000 1.119 153 I CA 1.038 62.315 61.300 -0.039 0.000 1.417 153 I CB -0.244 37.734 38.000 -0.037 0.000 1.078 153 I HN 0.227 nan 8.210 nan 0.000 0.421 154 K N 0.728 121.045 120.400 -0.138 0.000 2.103 154 K HA -0.174 4.146 4.320 0.001 0.000 0.207 154 K C 1.882 178.438 176.600 -0.074 0.000 1.048 154 K CA 1.341 57.545 56.287 -0.138 0.000 0.930 154 K CB -0.180 32.208 32.500 -0.187 0.000 0.716 154 K HN 0.298 nan 8.250 nan 0.000 0.444 155 N N 1.073 119.743 118.700 -0.051 0.000 2.069 155 N HA -0.152 4.589 4.740 0.001 0.000 0.191 155 N C 1.701 177.185 175.510 -0.044 0.000 1.031 155 N CA 1.041 54.068 53.050 -0.038 0.000 0.852 155 N CB -0.231 38.243 38.487 -0.022 0.000 1.018 155 N HN 0.079 nan 8.380 nan 0.000 0.423 156 I N 1.373 121.916 120.570 -0.045 0.000 2.226 156 I HA -0.166 4.004 4.170 0.001 0.000 0.245 156 I C 2.258 178.349 176.117 -0.043 0.000 1.100 156 I CA 0.678 61.950 61.300 -0.046 0.000 1.374 156 I CB -0.942 37.031 38.000 -0.045 0.000 1.057 156 I HN 0.098 nan 8.210 nan 0.000 0.413 157 I N 0.434 120.977 120.570 -0.045 0.000 2.163 157 I HA -0.382 3.788 4.170 0.001 0.000 0.243 157 I C 2.749 178.845 176.117 -0.035 0.000 1.085 157 I CA 1.648 62.924 61.300 -0.040 0.000 1.347 157 I CB -0.305 37.667 38.000 -0.045 0.000 1.044 157 I HN 0.354 nan 8.210 nan 0.000 0.408 158 Q N 1.172 120.950 119.800 -0.037 0.000 2.084 158 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 158 Q C 2.315 178.296 176.000 -0.031 0.000 0.978 158 Q CA 1.686 57.470 55.803 -0.032 0.000 0.844 158 Q CB -0.186 28.533 28.738 -0.032 0.000 0.898 158 Q HN 0.512 nan 8.270 nan 0.000 0.426 159 L N 0.177 121.378 121.223 -0.036 0.000 2.083 159 L HA -0.166 4.174 4.340 0.001 0.000 0.209 159 L C 2.449 179.299 176.870 -0.032 0.000 1.083 159 L CA 0.816 55.633 54.840 -0.037 0.000 0.752 159 L CB -0.339 41.693 42.059 -0.046 0.000 0.899 159 L HN 0.188 nan 8.230 nan 0.000 0.433 160 V N -0.528 119.367 119.914 -0.031 0.000 2.358 160 V HA -0.278 3.842 4.120 0.001 0.000 0.246 160 V C 2.113 178.193 176.094 -0.023 0.000 1.047 160 V CA 1.784 64.068 62.300 -0.027 0.000 1.035 160 V CB -0.500 31.307 31.823 -0.027 0.000 0.658 160 V HN 0.399 nan 8.190 nan 0.000 0.452 161 D N 0.480 120.866 120.400 -0.023 0.000 2.123 161 D HA -0.157 4.483 4.640 0.001 0.000 0.196 161 D C 2.205 178.494 176.300 -0.017 0.000 0.992 161 D CA 1.802 55.791 54.000 -0.019 0.000 0.833 161 D CB -0.275 40.515 40.800 -0.018 0.000 0.954 161 D HN 0.440 nan 8.370 nan 0.000 0.455 162 A N 0.291 123.099 122.820 -0.019 0.000 1.897 162 A HA 0.043 4.364 4.320 0.001 0.000 0.215 162 A C 2.350 179.924 177.584 -0.017 0.000 1.181 162 A CA 1.911 53.937 52.037 -0.018 0.000 0.620 162 A CB -0.895 18.093 19.000 -0.021 0.000 0.821 162 A HN 0.305 nan 8.150 nan 0.000 0.443 163 G N -1.097 107.691 108.800 -0.020 0.000 2.422 163 G HA2 -0.125 3.836 3.960 0.001 0.000 0.218 163 G HA3 -0.125 3.836 3.960 0.001 0.000 0.218 163 G C 1.449 176.340 174.900 -0.014 0.000 1.140 163 G CA 1.067 46.156 45.100 -0.018 0.000 0.775 163 G HN 0.313 nan 8.290 nan 0.000 0.545 164 M N 0.634 120.225 119.600 -0.015 0.000 2.229 164 M HA 0.047 4.527 4.480 0.001 0.000 0.264 164 M C 2.280 178.574 176.300 -0.009 0.000 1.063 164 M CA 0.937 56.229 55.300 -0.013 0.000 1.114 164 M CB -0.732 31.859 32.600 -0.014 0.000 1.387 164 M HN 0.217 nan 8.290 nan 0.000 0.420 165 K N -0.898 119.496 120.400 -0.009 0.000 2.280 165 K HA -0.062 4.258 4.320 0.001 0.000 0.202 165 K C 1.760 178.358 176.600 -0.004 0.000 1.047 165 K CA 0.880 57.163 56.287 -0.007 0.000 0.942 165 K CB 0.201 32.696 32.500 -0.008 0.000 0.739 165 K HN 0.162 nan 8.250 nan 0.000 0.457 166 V N -0.958 118.954 119.914 -0.004 0.000 3.451 166 V HA 0.167 4.288 4.120 0.001 0.000 0.288 166 V C 0.480 176.577 176.094 0.006 0.000 1.502 166 V CA 0.721 63.021 62.300 0.000 0.000 1.026 166 V CB 1.123 32.944 31.823 -0.004 0.000 0.840 166 V HN 0.494 nan 8.190 nan 0.000 0.437 167 G N 1.266 110.068 108.800 0.003 0.000 2.130 167 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 167 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 167 G C -0.141 174.759 174.900 -0.001 0.000 0.999 167 G CA 0.378 45.482 45.100 0.007 0.000 0.686 167 G HN 0.428 nan 8.290 nan 0.000 0.515 168 M N 1.560 121.156 119.600 -0.007 0.000 2.088 168 M HA 0.624 5.104 4.480 0.001 0.000 0.346 168 M C -2.370 173.922 176.300 -0.014 0.000 1.111 168 M CA -2.833 52.460 55.300 -0.011 0.000 1.017 168 M CB 1.281 33.872 32.600 -0.015 0.000 1.568 168 M HN -0.048 nan 8.290 nan 0.000 0.445 169 P HA 0.304 nan 4.420 nan 0.000 0.274 169 P C -1.089 176.204 177.300 -0.012 0.000 1.231 169 P CA -0.324 62.773 63.100 -0.004 0.000 0.790 169 P CB 0.655 32.366 31.700 0.018 0.000 0.951 170 T N 2.329 116.874 114.554 -0.014 0.000 2.829 170 T HA 0.530 4.880 4.350 0.001 0.000 0.280 170 T C -0.305 174.382 174.700 -0.021 0.000 0.999 170 T CA -0.404 61.680 62.100 -0.026 0.000 0.983 170 T CB 0.622 69.470 68.868 -0.033 0.000 0.968 170 T HN 0.313 nan 8.240 nan 0.000 0.446 171 M N 3.083 122.664 119.600 -0.033 0.000 2.149 171 M HA 0.655 5.135 4.480 0.001 0.000 0.342 171 M C -0.802 175.464 176.300 -0.056 0.000 1.068 171 M CA -0.835 54.446 55.300 -0.032 0.000 0.991 171 M CB 0.879 33.459 32.600 -0.033 0.000 1.596 171 M HN 0.714 nan 8.290 nan 0.000 0.439 172 A N 5.214 128.002 122.820 -0.053 0.000 2.260 172 A HA 0.657 4.977 4.320 0.001 0.000 0.314 172 A C -0.867 176.669 177.584 -0.080 0.000 1.257 172 A CA -0.618 51.377 52.037 -0.070 0.000 0.871 172 A CB 0.601 19.565 19.000 -0.060 0.000 1.166 172 A HN 0.641 nan 8.150 nan 0.000 0.522 173 V N 2.521 122.371 119.914 -0.106 0.000 2.427 173 V HA 0.472 4.593 4.120 0.001 0.000 0.286 173 V C 0.707 176.724 176.094 -0.127 0.000 1.034 173 V CA -0.312 61.916 62.300 -0.119 0.000 0.893 173 V CB 1.403 33.153 31.823 -0.122 0.000 0.982 173 V HN 0.953 nan 8.190 nan 0.000 0.452 174 T N 1.482 115.994 114.554 -0.070 0.000 2.739 174 T HA 0.582 4.933 4.350 0.001 0.000 0.298 174 T C 0.363 175.147 174.700 0.139 0.000 0.929 174 T CA -0.234 61.890 62.100 0.041 0.000 1.014 174 T CB 0.660 69.651 68.868 0.204 0.000 0.914 174 T HN 0.946 nan 8.240 nan 0.000 0.509 175 G N 2.213 110.988 108.800 -0.041 0.000 2.412 175 G HA2 0.620 4.580 3.960 0.001 0.000 0.318 175 G HA3 0.620 4.580 3.960 0.001 0.000 0.318 175 G C -0.729 174.378 174.900 0.344 0.000 1.146 175 G CA -0.743 44.416 45.100 0.097 0.000 0.882 175 G HN 0.789 nan 8.290 nan 0.000 0.501 183 D N -1.293 119.057 120.400 -0.084 0.000 2.506 183 D HA 0.016 4.657 4.640 0.001 0.000 0.254 183 D C 0.746 177.147 176.300 0.168 0.000 1.089 183 D CA -0.635 53.416 54.000 0.085 0.000 1.050 183 D CB 0.675 41.504 40.800 0.047 0.000 1.221 183 D HN -0.077 nan 8.370 nan 0.000 0.589 184 Q N 0.367 120.284 119.800 0.195 0.000 2.030 184 Q HA -0.272 4.069 4.340 0.001 0.000 0.204 184 Q C 2.028 178.111 176.000 0.138 0.000 0.986 184 Q CA 2.093 58.021 55.803 0.208 0.000 0.843 184 Q CB -0.182 28.631 28.738 0.125 0.000 0.904 184 Q HN 0.689 nan 8.270 nan 0.000 0.420 185 R N -0.822 119.730 120.500 0.086 0.000 2.117 185 R HA -0.222 4.119 4.340 0.001 0.000 0.243 185 R C 2.239 178.560 176.300 0.035 0.000 1.143 185 R CA 1.720 57.849 56.100 0.050 0.000 0.968 185 R CB -1.064 29.262 30.300 0.043 0.000 0.863 185 R HN 0.399 nan 8.270 nan 0.000 0.444 186 Y N 0.937 121.182 120.300 -0.090 0.000 2.133 186 Y HA -0.151 4.400 4.550 0.001 0.000 0.287 186 Y C 1.727 177.542 175.900 -0.142 0.000 1.134 186 Y CA 1.644 59.638 58.100 -0.176 0.000 1.133 186 Y CB -0.467 37.783 38.460 -0.350 0.000 0.987 186 Y HN -0.031 nan 8.280 nan 0.000 0.502 187 F N 0.034 119.970 119.950 -0.023 0.000 2.269 187 F HA -0.178 4.350 4.527 0.001 0.000 0.301 187 F C 2.688 178.385 175.800 -0.170 0.000 1.082 187 F CA 1.504 59.437 58.000 -0.113 0.000 1.360 187 F CB -1.097 37.974 39.000 0.117 0.000 1.041 187 F HN 0.021 nan 8.300 nan 0.000 0.512 188 S N 0.318 116.038 115.700 0.035 0.000 2.348 188 S HA -0.196 4.274 4.470 0.001 0.000 0.221 188 S C 2.105 176.651 174.600 -0.090 0.000 1.033 188 S CA 1.255 59.438 58.200 -0.028 0.000 1.010 188 S CB -0.675 62.512 63.200 -0.021 0.000 0.891 188 S HN 0.318 nan 8.310 nan 0.000 0.442 189 L N 1.670 122.804 121.223 -0.149 0.000 1.989 189 L HA -0.144 4.196 4.340 0.001 0.000 0.211 189 L C 2.377 179.135 176.870 -0.187 0.000 1.071 189 L CA 2.161 56.903 54.840 -0.163 0.000 0.749 189 L CB -0.893 41.050 42.059 -0.193 0.000 0.890 189 L HN 0.268 nan 8.230 nan 0.000 0.431 190 A N -1.128 121.500 122.820 -0.320 0.000 1.877 190 A HA -0.242 4.079 4.320 0.001 0.000 0.216 190 A C 2.345 179.871 177.584 -0.097 0.000 1.186 190 A CA 2.672 54.573 52.037 -0.227 0.000 0.620 190 A CB -1.479 17.341 19.000 -0.301 0.000 0.822 190 A HN 0.645 nan 8.150 nan 0.000 0.443 191 T N -1.849 112.668 114.554 -0.061 0.000 2.746 191 T HA -0.172 4.178 4.350 0.001 0.000 0.267 191 T C 1.955 176.622 174.700 -0.056 0.000 1.039 191 T CA 1.537 63.611 62.100 -0.043 0.000 1.142 191 T CB -0.262 68.583 68.868 -0.038 0.000 0.866 191 T HN 0.401 nan 8.240 nan 0.000 0.444 192 R N 1.437 121.899 120.500 -0.063 0.000 2.073 192 R HA 0.202 4.542 4.340 0.001 0.000 0.229 192 R C 2.366 178.636 176.300 -0.050 0.000 1.120 192 R CA 1.109 57.175 56.100 -0.057 0.000 0.967 192 R CB -0.942 29.324 30.300 -0.057 0.000 0.862 192 R HN 0.531 nan 8.270 nan 0.000 0.436 193 I N 0.458 120.997 120.570 -0.052 0.000 2.163 193 I HA -0.262 3.908 4.170 0.001 0.000 0.243 193 I C 2.310 178.405 176.117 -0.037 0.000 1.085 193 I CA 1.485 62.761 61.300 -0.040 0.000 1.347 193 I CB -0.730 37.248 38.000 -0.037 0.000 1.044 193 I HN 0.312 nan 8.210 nan 0.000 0.408 194 A N 1.027 123.822 122.820 -0.042 0.000 1.883 194 A HA -0.214 4.106 4.320 0.001 0.000 0.217 194 A C 2.570 180.130 177.584 -0.039 0.000 1.186 194 A CA 2.204 54.217 52.037 -0.040 0.000 0.624 194 A CB -0.899 18.074 19.000 -0.044 0.000 0.822 194 A HN 0.464 nan 8.150 nan 0.000 0.444 195 A N -0.634 122.161 122.820 -0.042 0.000 1.933 195 A HA -0.150 4.170 4.320 0.001 0.000 0.218 195 A C 1.979 179.540 177.584 -0.038 0.000 1.175 195 A CA 2.076 54.088 52.037 -0.042 0.000 0.628 195 A CB -0.486 18.485 19.000 -0.049 0.000 0.814 195 A HN 0.607 nan 8.150 nan 0.000 0.444 196 E N -1.072 119.106 120.200 -0.036 0.000 2.072 196 E HA -0.162 4.188 4.350 0.001 0.000 0.191 196 E C 1.933 178.517 176.600 -0.027 0.000 0.985 196 E CA 1.344 57.725 56.400 -0.031 0.000 0.801 196 E CB -0.198 29.485 29.700 -0.029 0.000 0.750 196 E HN 0.367 nan 8.360 nan 0.000 0.452 197 M N -1.180 118.404 119.600 -0.027 0.000 2.202 197 M HA 0.024 4.505 4.480 0.001 0.000 0.262 197 M C 1.662 177.946 176.300 -0.027 0.000 1.063 197 M CA 1.835 57.120 55.300 -0.026 0.000 1.097 197 M CB -0.394 32.188 32.600 -0.029 0.000 1.382 197 M HN 0.392 nan 8.290 nan 0.000 0.413 198 G N -2.102 106.681 108.800 -0.029 0.000 2.870 198 G HA2 0.081 4.041 3.960 0.001 0.000 0.216 198 G HA3 0.081 4.041 3.960 0.001 0.000 0.216 198 G C 0.200 175.082 174.900 -0.029 0.000 0.973 198 G CA -0.109 44.974 45.100 -0.028 0.000 0.807 198 G HN 0.726 nan 8.290 nan 0.000 0.573 199 A N 0.392 123.193 122.820 -0.032 0.000 2.520 199 A HA 0.545 4.865 4.320 0.001 0.000 0.245 199 A C 1.270 178.837 177.584 -0.028 0.000 1.072 199 A CA 1.013 53.032 52.037 -0.031 0.000 0.761 199 A CB 0.423 19.402 19.000 -0.035 0.000 1.004 199 A HN 0.324 nan 8.150 nan 0.000 0.499 200 Q N 1.128 120.916 119.800 -0.020 0.000 2.269 200 Q HA 0.201 4.542 4.340 0.001 0.000 0.201 200 Q C -0.150 175.844 176.000 -0.011 0.000 0.946 200 Q CA 1.167 56.959 55.803 -0.018 0.000 0.877 200 Q CB 0.057 28.791 28.738 -0.006 0.000 0.963 200 Q HN 0.799 nan 8.270 nan 0.000 0.472 201 I N 0.566 121.144 120.570 0.014 0.000 2.498 201 I HA 0.311 4.481 4.170 0.001 0.000 0.290 201 I C -0.901 175.225 176.117 0.015 0.000 1.032 201 I CA -0.988 60.341 61.300 0.049 0.000 1.073 201 I CB 2.002 40.086 38.000 0.140 0.000 1.251 201 I HN -0.108 nan 8.210 nan 0.000 0.426 202 I N 5.086 125.661 120.570 0.007 0.000 2.354 202 I HA 0.374 4.544 4.170 0.001 0.000 0.292 202 I C -0.110 175.997 176.117 -0.017 0.000 0.989 202 I CA -0.616 60.672 61.300 -0.020 0.000 1.188 202 I CB 1.557 39.534 38.000 -0.038 0.000 1.342 202 I HN 0.590 nan 8.210 nan 0.000 0.457 203 K N 3.969 124.338 120.400 -0.052 0.000 2.244 203 K HA 0.658 4.978 4.320 0.001 0.000 0.260 203 K C -0.582 175.918 176.600 -0.167 0.000 0.951 203 K CA -0.189 56.047 56.287 -0.086 0.000 0.826 203 K CB 1.690 34.133 32.500 -0.095 0.000 1.108 203 K HN 0.772 nan 8.250 nan 0.000 0.433 204 T N 1.827 116.250 114.554 -0.219 0.000 2.671 204 T HA 0.383 4.734 4.350 0.001 0.000 0.300 204 T C -1.714 172.697 174.700 -0.482 0.000 1.238 204 T CA -0.553 61.327 62.100 -0.366 0.000 1.020 204 T CB 0.249 68.989 68.868 -0.214 0.000 1.503 204 T HN 0.360 nan 8.240 nan 0.000 0.497 205 Y N 0.640 120.724 120.300 -0.361 0.000 2.376 205 Y HA 0.568 5.119 4.550 0.001 0.000 0.325 205 Y C -0.054 175.714 175.900 -0.219 0.000 1.199 205 Y CA -0.747 57.184 58.100 -0.281 0.000 1.206 205 Y CB 0.676 38.948 38.460 -0.314 0.000 1.229 205 Y HN 0.619 nan 8.280 nan 0.000 0.480 206 Y N 1.124 121.395 120.300 -0.049 0.000 2.336 206 Y HA 0.509 5.059 4.550 0.001 0.000 0.331 206 Y C -0.838 175.025 175.900 -0.063 0.000 1.211 206 Y CA -0.382 57.549 58.100 -0.282 0.000 1.346 206 Y CB 0.713 38.939 38.460 -0.390 0.000 1.271 206 Y HN 0.355 nan 8.280 nan 0.000 0.538 207 V N 6.491 125.828 119.914 -0.963 0.000 2.638 207 V HA 0.136 4.256 4.120 0.001 0.000 0.306 207 V C 0.276 176.025 176.094 -0.577 0.000 1.052 207 V CA -0.592 61.483 62.300 -0.376 0.000 0.885 207 V CB 1.835 33.692 31.823 0.057 0.000 0.999 207 V HN 0.958 nan 8.190 nan 0.000 0.424 208 E N 2.582 122.728 120.200 -0.090 0.000 2.204 208 E HA -0.055 4.295 4.350 0.001 0.000 0.194 208 E C 0.827 177.463 176.600 0.060 0.000 0.989 208 E CA 0.919 57.373 56.400 0.091 0.000 0.824 208 E CB 0.310 30.104 29.700 0.157 0.000 0.756 208 E HN 0.410 nan 8.360 nan 0.000 0.477 209 K N -0.814 119.609 120.400 0.038 0.000 2.413 209 K HA 0.304 4.624 4.320 0.001 0.000 0.257 209 K C -0.358 176.279 176.600 0.061 0.000 0.946 209 K CA 0.286 56.608 56.287 0.059 0.000 0.823 209 K CB 1.404 33.941 32.500 0.062 0.000 1.109 209 K HN 0.180 nan 8.250 nan 0.000 0.427 210 G N 4.071 112.914 108.800 0.071 0.000 2.141 210 G HA2 -0.275 3.686 3.960 0.001 0.000 0.231 210 G HA3 -0.275 3.686 3.960 0.001 0.000 0.231 210 G C 0.315 175.258 174.900 0.072 0.000 0.984 210 G CA 0.165 45.305 45.100 0.066 0.000 0.660 210 G HN 0.690 nan 8.290 nan 0.000 0.525 211 F N 1.487 121.374 119.950 -0.105 0.000 2.202 211 F HA -0.024 4.503 4.527 0.001 0.000 0.301 211 F C 2.383 178.153 175.800 -0.050 0.000 1.082 211 F CA 2.378 60.295 58.000 -0.137 0.000 1.313 211 F CB 0.063 38.892 39.000 -0.284 0.000 1.024 211 F HN 0.428 nan 8.300 nan 0.000 0.495 212 E N -0.069 120.131 120.200 0.001 0.000 2.085 212 E HA -0.260 4.090 4.350 0.001 0.000 0.194 212 E C 2.297 178.817 176.600 -0.132 0.000 0.994 212 E CA 1.498 57.859 56.400 -0.064 0.000 0.801 212 E CB -0.321 29.390 29.700 0.017 0.000 0.743 212 E HN 0.467 nan 8.360 nan 0.000 0.453 213 R N 0.508 120.954 120.500 -0.091 0.000 2.096 213 R HA -0.063 4.277 4.340 0.001 0.000 0.235 213 R C 2.496 178.715 176.300 -0.134 0.000 1.127 213 R CA 0.930 56.981 56.100 -0.083 0.000 0.968 213 R CB -0.254 30.024 30.300 -0.037 0.000 0.861 213 R HN 0.192 nan 8.270 nan 0.000 0.440 214 I N -0.037 120.412 120.570 -0.202 0.000 2.127 214 I HA -0.300 3.871 4.170 0.001 0.000 0.241 214 I C 2.187 178.115 176.117 -0.315 0.000 1.075 214 I CA 1.378 62.526 61.300 -0.252 0.000 1.334 214 I CB -0.418 37.385 38.000 -0.328 0.000 1.040 214 I HN 0.010 nan 8.210 nan 0.000 0.405 215 V N 1.163 120.793 119.914 -0.474 0.000 2.287 215 V HA -0.322 3.799 4.120 0.001 0.000 0.248 215 V C 2.726 178.699 176.094 -0.200 0.000 1.053 215 V CA 2.155 64.245 62.300 -0.349 0.000 1.027 215 V CB -0.962 30.653 31.823 -0.346 0.000 0.646 215 V HN 0.523 nan 8.190 nan 0.000 0.447 216 A N 0.176 122.896 122.820 -0.166 0.000 1.933 216 A HA -0.083 4.238 4.320 0.001 0.000 0.218 216 A C 2.302 179.829 177.584 -0.095 0.000 1.175 216 A CA 1.843 53.815 52.037 -0.109 0.000 0.628 216 A CB -0.985 17.965 19.000 -0.083 0.000 0.814 216 A HN 0.570 nan 8.150 nan 0.000 0.444 217 G N -1.936 106.804 108.800 -0.102 0.000 2.650 217 G HA2 0.098 4.059 3.960 0.001 0.000 0.214 217 G HA3 0.098 4.059 3.960 0.001 0.000 0.214 217 G C 0.556 175.406 174.900 -0.083 0.000 1.136 217 G CA 0.740 45.792 45.100 -0.081 0.000 0.789 217 G HN 0.492 nan 8.290 nan 0.000 0.536 218 C N 1.950 121.189 119.300 -0.102 0.000 2.369 218 C HA 0.546 5.006 4.460 0.001 0.000 0.358 218 C C -0.983 173.954 174.990 -0.089 0.000 1.274 218 C CA -1.823 57.139 59.018 -0.094 0.000 1.935 218 C CB 1.592 29.265 27.740 -0.111 0.000 2.431 218 C HN 0.240 nan 8.230 nan 0.000 0.545 219 P HA 0.082 nan 4.420 nan 0.000 0.261 219 P C -0.127 177.123 177.300 -0.083 0.000 1.268 219 P CA 0.648 63.704 63.100 -0.073 0.000 0.833 219 P CB -0.051 31.614 31.700 -0.058 0.000 1.231 220 V N -5.213 114.647 119.914 -0.091 0.000 3.141 220 V HA 0.699 4.820 4.120 0.001 0.000 0.312 220 V C -3.148 172.870 176.094 -0.128 0.000 1.157 220 V CA -3.406 58.829 62.300 -0.108 0.000 1.041 220 V CB 1.185 32.959 31.823 -0.083 0.000 1.071 220 V HN -0.366 nan 8.190 nan 0.000 0.441 221 P HA 0.310 nan 4.420 nan 0.000 0.265 221 P C -0.685 176.583 177.300 -0.052 0.000 1.187 221 P CA 0.542 63.518 63.100 -0.207 0.000 0.766 221 P CB 0.270 31.656 31.700 -0.523 0.000 0.820 222 I N 2.597 123.162 120.570 -0.008 0.000 2.530 222 I HA 0.346 4.517 4.170 0.001 0.000 0.297 222 I C -0.380 175.810 176.117 0.122 0.000 1.011 222 I CA -0.845 60.478 61.300 0.038 0.000 1.107 222 I CB 1.931 39.927 38.000 -0.006 0.000 1.285 222 I HN -0.019 nan 8.210 nan 0.000 0.436 223 V N 6.573 126.551 119.914 0.106 0.000 2.769 223 V HA 0.507 4.627 4.120 0.001 0.000 0.312 223 V C -0.371 175.755 176.094 0.053 0.000 1.061 223 V CA -0.657 61.702 62.300 0.099 0.000 0.931 223 V CB 2.303 34.166 31.823 0.067 0.000 1.010 223 V HN 0.551 nan 8.190 nan 0.000 0.433 224 I N 1.721 122.325 120.570 0.056 0.000 2.493 224 I HA 0.950 5.121 4.170 0.001 0.000 0.298 224 I C 0.139 176.243 176.117 -0.021 0.000 0.998 224 I CA -0.532 60.776 61.300 0.013 0.000 1.137 224 I CB 1.823 39.858 38.000 0.057 0.000 1.310 224 I HN 0.603 nan 8.210 nan 0.000 0.445 225 A N 3.972 126.727 122.820 -0.109 0.000 2.316 225 A HA 0.617 4.937 4.320 0.001 0.000 0.284 225 A C 1.185 178.861 177.584 0.153 0.000 1.115 225 A CA 0.026 52.053 52.037 -0.017 0.000 0.812 225 A CB 0.761 19.658 19.000 -0.172 0.000 1.064 225 A HN 1.064 nan 8.150 nan 0.000 0.489 226 G N 0.751 109.658 108.800 0.178 0.000 2.402 226 G HA2 0.401 4.362 3.960 0.001 0.000 0.216 226 G HA3 0.401 4.362 3.960 0.001 0.000 0.216 226 G C 1.168 176.191 174.900 0.204 0.000 1.162 226 G CA 1.006 46.197 45.100 0.152 0.000 0.777 226 G HN 2.318 nan 8.290 nan 0.000 0.539 227 G N 0.070 109.046 108.800 0.294 0.000 2.584 227 G HA2 -0.167 3.793 3.960 0.001 0.000 0.229 227 G HA3 -0.167 3.793 3.960 0.001 0.000 0.229 227 G C 0.126 175.086 174.900 0.100 0.000 1.320 227 G CA 0.093 45.322 45.100 0.215 0.000 0.891 227 G HN 1.110 nan 8.290 nan 0.000 0.573 228 K N 0.260 120.686 120.400 0.042 0.000 2.440 228 K HA 0.454 4.774 4.320 0.001 0.000 0.270 228 K C 0.498 177.084 176.600 -0.024 0.000 0.980 228 K CA 0.322 56.611 56.287 0.004 0.000 0.953 228 K CB 0.582 33.080 32.500 -0.003 0.000 0.925 228 K HN 0.685 nan 8.250 nan 0.000 0.497 229 K N 2.385 122.748 120.400 -0.061 0.000 2.489 229 K HA 0.053 4.373 4.320 0.001 0.000 0.278 229 K C -0.947 175.619 176.600 -0.056 0.000 1.000 229 K CA 0.314 56.548 56.287 -0.088 0.000 1.012 229 K CB 0.215 32.646 32.500 -0.114 0.000 0.903 229 K HN 0.597 nan 8.250 nan 0.000 0.485 230 L N 5.440 126.627 121.223 -0.060 0.000 2.283 230 L HA 0.576 4.917 4.340 0.001 0.000 0.259 230 L C -2.135 174.707 176.870 -0.047 0.000 1.027 230 L CA -2.770 52.045 54.840 -0.041 0.000 0.828 230 L CB 2.052 44.090 42.059 -0.034 0.000 1.380 230 L HN 0.685 nan 8.230 nan 0.000 0.425 231 P HA 0.027 nan 4.420 nan 0.000 0.265 231 P C -0.330 176.949 177.300 -0.036 0.000 1.193 231 P CA 0.039 63.135 63.100 -0.007 0.000 0.765 231 P CB 0.958 32.674 31.700 0.026 0.000 0.823 232 E N 2.546 122.689 120.200 -0.094 0.000 2.070 232 E HA -0.232 4.119 4.350 0.001 0.000 0.197 232 E C 2.082 178.616 176.600 -0.110 0.000 1.004 232 E CA 1.329 57.577 56.400 -0.254 0.000 0.805 232 E CB -0.497 28.779 29.700 -0.707 0.000 0.744 232 E HN 0.397 nan 8.360 nan 0.000 0.451 233 R N 0.949 121.524 120.500 0.124 0.000 2.119 233 R HA -0.242 4.099 4.340 0.001 0.000 0.246 233 R C 1.815 178.158 176.300 0.072 0.000 1.146 233 R CA 1.984 58.246 56.100 0.269 0.000 0.962 233 R CB -0.196 30.256 30.300 0.253 0.000 0.863 233 R HN 0.364 nan 8.270 nan 0.000 0.442 234 E N -0.719 119.495 120.200 0.023 0.000 2.107 234 E HA -0.087 4.264 4.350 0.001 0.000 0.191 234 E C 1.959 178.538 176.600 -0.036 0.000 0.982 234 E CA 0.842 57.237 56.400 -0.009 0.000 0.809 234 E CB -0.054 29.641 29.700 -0.008 0.000 0.756 234 E HN 0.428 nan 8.360 nan 0.000 0.459 235 A N 1.476 124.264 122.820 -0.054 0.000 1.877 235 A HA -0.159 4.161 4.320 0.001 0.000 0.216 235 A C 2.209 179.752 177.584 -0.068 0.000 1.186 235 A CA 1.004 52.997 52.037 -0.073 0.000 0.620 235 A CB -0.694 18.247 19.000 -0.098 0.000 0.822 235 A HN 0.118 nan 8.150 nan 0.000 0.443 236 L N -0.750 120.438 121.223 -0.059 0.000 2.042 236 L HA -0.215 4.126 4.340 0.001 0.000 0.210 236 L C 2.761 179.652 176.870 0.035 0.000 1.076 236 L CA 1.652 56.484 54.840 -0.013 0.000 0.749 236 L CB -0.597 41.463 42.059 0.001 0.000 0.893 236 L HN 0.427 nan 8.230 nan 0.000 0.432 237 E N 0.257 120.463 120.200 0.011 0.000 2.077 237 E HA -0.279 4.072 4.350 0.001 0.000 0.193 237 E C 2.162 178.754 176.600 -0.014 0.000 0.989 237 E CA 1.726 58.138 56.400 0.020 0.000 0.800 237 E CB -0.137 29.549 29.700 -0.025 0.000 0.746 237 E HN 0.489 nan 8.360 nan 0.000 0.452 238 M N -0.122 119.402 119.600 -0.127 0.000 2.080 238 M HA -0.203 4.277 4.480 0.001 0.000 0.260 238 M C 2.494 178.592 176.300 -0.336 0.000 1.068 238 M CA 1.729 56.822 55.300 -0.346 0.000 1.109 238 M CB -0.384 32.044 32.600 -0.286 0.000 1.342 238 M HN 0.119 nan 8.290 nan 0.000 0.405 239 C N 0.042 119.257 119.300 -0.142 0.000 2.388 239 C HA -0.228 4.232 4.460 0.001 0.000 0.277 239 C C 2.322 177.284 174.990 -0.046 0.000 1.210 239 C CA 1.422 60.391 59.018 -0.083 0.000 1.743 239 C CB -1.615 26.119 27.740 -0.011 0.000 2.047 239 C HN 0.927 nan 8.230 nan 0.000 0.458 240 W N 0.993 122.224 121.300 -0.115 0.000 2.321 240 W HA -0.207 4.454 4.660 0.001 0.000 0.306 240 W C 2.554 179.028 176.519 -0.075 0.000 1.217 240 W CA 1.723 59.028 57.345 -0.066 0.000 1.257 240 W CB -0.326 29.108 29.460 -0.044 0.000 1.145 240 W HN 0.346 nan 8.180 nan 0.000 0.509 241 Q N 0.013 119.889 119.800 0.127 0.000 2.084 241 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 241 Q C 2.394 178.326 176.000 -0.114 0.000 0.978 241 Q CA 1.880 57.693 55.803 0.016 0.000 0.844 241 Q CB -1.357 27.320 28.738 -0.103 0.000 0.898 241 Q HN 0.436 nan 8.270 nan 0.000 0.426 242 A N 1.402 124.061 122.820 -0.269 0.000 1.865 242 A HA -0.183 4.137 4.320 0.001 0.000 0.217 242 A C 2.090 179.693 177.584 0.031 0.000 1.191 242 A CA 1.399 53.368 52.037 -0.114 0.000 0.623 242 A CB -0.562 18.324 19.000 -0.191 0.000 0.826 242 A HN 0.253 nan 8.150 nan 0.000 0.444 243 I N 0.381 120.884 120.570 -0.112 0.000 2.142 243 I HA -0.225 3.945 4.170 0.001 0.000 0.240 243 I C 2.196 178.181 176.117 -0.220 0.000 1.078 243 I CA 2.164 63.379 61.300 -0.143 0.000 1.343 243 I CB -1.685 36.186 38.000 -0.215 0.000 1.046 243 I HN 0.420 nan 8.210 nan 0.000 0.405 244 D N 0.729 120.849 120.400 -0.466 0.000 2.190 244 D HA -0.238 4.402 4.640 0.001 0.000 0.200 244 D C 1.883 178.088 176.300 -0.158 0.000 0.992 244 D CA 1.343 55.045 54.000 -0.497 0.000 0.854 244 D CB 0.023 40.257 40.800 -0.943 0.000 0.936 244 D HN 0.427 nan 8.370 nan 0.000 0.462 245 Q N -1.602 118.200 119.800 0.004 0.000 2.246 245 Q HA 0.317 4.657 4.340 0.001 0.000 0.202 245 Q C 0.899 176.987 176.000 0.146 0.000 0.883 245 Q CA 0.368 56.264 55.803 0.155 0.000 0.952 245 Q CB 0.992 29.964 28.738 0.389 0.000 1.078 245 Q HN 0.366 nan 8.270 nan 0.000 0.493 246 G N 0.188 109.034 108.800 0.077 0.000 2.168 246 G HA2 -0.217 3.743 3.960 0.001 0.000 0.197 246 G HA3 -0.217 3.743 3.960 0.001 0.000 0.197 246 G C 0.242 175.173 174.900 0.052 0.000 0.997 246 G CA -0.237 44.877 45.100 0.023 0.000 0.658 246 G HN 0.478 nan 8.290 nan 0.000 0.513 247 A N 0.279 123.204 122.820 0.175 0.000 2.425 247 A HA 0.679 4.999 4.320 0.001 0.000 0.242 247 A C 1.446 179.086 177.584 0.094 0.000 1.077 247 A CA 1.210 53.359 52.037 0.186 0.000 0.781 247 A CB 0.457 19.638 19.000 0.301 0.000 1.020 247 A HN 0.981 nan 8.150 nan 0.000 0.494 248 S N 0.022 115.790 115.700 0.114 0.000 2.535 248 S HA 0.441 4.912 4.470 0.001 0.000 0.214 248 S C 0.709 175.458 174.600 0.248 0.000 0.980 248 S CA 0.423 58.715 58.200 0.154 0.000 0.907 248 S CB 0.158 63.437 63.200 0.131 0.000 0.790 248 S HN 1.478 nan 8.310 nan 0.000 0.510 249 G N 0.837 109.743 108.800 0.177 0.000 2.523 249 G HA2 0.507 4.468 3.960 0.001 0.000 0.291 249 G HA3 0.507 4.468 3.960 0.001 0.000 0.291 249 G C -1.594 173.350 174.900 0.073 0.000 1.450 249 G CA -0.299 44.864 45.100 0.105 0.000 0.790 249 G HN 0.500 nan 8.290 nan 0.000 0.496 250 V N -1.761 118.180 119.914 0.044 0.000 2.823 250 V HA 0.875 4.996 4.120 0.001 0.000 0.312 250 V C -1.592 174.522 176.094 0.033 0.000 1.072 250 V CA -0.960 61.360 62.300 0.034 0.000 0.937 250 V CB 2.174 34.008 31.823 0.020 0.000 1.013 250 V HN 0.837 nan 8.190 nan 0.000 0.430 251 D N 4.819 125.244 120.400 0.042 0.000 2.462 251 D HA 0.449 5.090 4.640 0.001 0.000 0.245 251 D C -0.512 175.851 176.300 0.104 0.000 1.122 251 D CA -0.478 53.566 54.000 0.074 0.000 0.864 251 D CB 1.456 42.297 40.800 0.068 0.000 1.098 251 D HN 0.554 nan 8.370 nan 0.000 0.541 252 M N 3.722 123.388 119.600 0.110 0.000 2.069 252 M HA 0.348 4.828 4.480 0.001 0.000 0.349 252 M C 1.083 177.504 176.300 0.201 0.000 1.194 252 M CA -0.456 54.907 55.300 0.104 0.000 1.081 252 M CB 0.801 33.424 32.600 0.038 0.000 1.500 252 M HN 0.564 nan 8.290 nan 0.000 0.438 253 G N 2.952 111.925 108.800 0.288 0.000 2.648 253 G HA2 -0.040 3.920 3.960 0.001 0.000 0.217 253 G HA3 -0.040 3.920 3.960 0.001 0.000 0.217 253 G C 1.403 176.293 174.900 -0.018 0.000 1.386 253 G CA 0.115 45.626 45.100 0.684 0.000 0.920 253 G HN 0.529 nan 8.290 nan 0.000 0.540 254 R N 0.618 120.871 120.500 -0.412 0.000 2.103 254 R HA -0.041 4.299 4.340 0.001 0.000 0.242 254 R C 2.281 178.124 176.300 -0.762 0.000 1.142 254 R CA 1.348 56.799 56.100 -1.081 0.000 0.960 254 R CB -0.354 29.710 30.300 -0.393 0.000 0.858 254 R HN 0.274 nan 8.270 nan 0.000 0.439 255 N N -0.096 118.396 118.700 -0.346 0.000 2.585 255 N HA -0.086 4.654 4.740 0.001 0.000 0.188 255 N C 1.142 176.523 175.510 -0.214 0.000 1.102 255 N CA 0.992 53.907 53.050 -0.224 0.000 0.920 255 N CB 0.220 38.635 38.487 -0.119 0.000 0.963 255 N HN 0.318 nan 8.380 nan 0.000 0.447 256 I N -0.756 119.670 120.570 -0.241 0.000 3.523 256 I HA -0.053 4.118 4.170 0.001 0.000 0.244 256 I C 1.671 177.731 176.117 -0.095 0.000 1.110 256 I CA 0.210 61.454 61.300 -0.093 0.000 1.517 256 I CB -0.596 37.453 38.000 0.081 0.000 1.505 256 I HN -0.091 nan 8.210 nan 0.000 0.460 257 F N 1.256 121.210 119.950 0.006 0.000 2.307 257 F HA -0.118 4.410 4.527 0.001 0.000 0.301 257 F C 2.250 178.033 175.800 -0.028 0.000 1.076 257 F CA 0.886 58.876 58.000 -0.016 0.000 1.383 257 F CB -1.000 37.998 39.000 -0.003 0.000 1.055 257 F HN 0.087 nan 8.300 nan 0.000 0.526 258 Q N 0.471 120.047 119.800 -0.374 0.000 2.354 258 Q HA 0.062 4.402 4.340 0.001 0.000 0.203 258 Q C 1.088 177.007 176.000 -0.135 0.000 0.933 258 Q CA 0.182 55.849 55.803 -0.227 0.000 0.901 258 Q CB 0.169 28.717 28.738 -0.315 0.000 1.007 258 Q HN 0.388 nan 8.270 nan 0.000 0.495 259 S N 0.773 116.397 115.700 -0.127 0.000 2.573 259 S HA -0.065 4.406 4.470 0.001 0.000 0.277 259 S C 0.553 175.136 174.600 -0.029 0.000 1.346 259 S CA -0.377 57.792 58.200 -0.051 0.000 1.034 259 S CB 0.517 63.697 63.200 -0.033 0.000 0.879 259 S HN 0.176 nan 8.310 nan 0.000 0.528 260 D N 1.127 121.523 120.400 -0.007 0.000 2.269 260 D HA -0.017 4.623 4.640 0.001 0.000 0.208 260 D C 0.162 176.235 176.300 -0.379 0.000 0.963 260 D CA 1.110 55.005 54.000 -0.175 0.000 0.864 260 D CB -0.045 40.636 40.800 -0.198 0.000 0.936 260 D HN 0.617 nan 8.370 nan 0.000 0.505 261 H N -0.704 118.392 119.070 0.045 0.000 2.348 261 H HA 0.187 4.743 4.556 0.001 0.000 0.232 261 H C -1.770 173.592 175.328 0.058 0.000 1.419 261 H CA -1.367 54.706 56.048 0.041 0.000 1.416 261 H CB 1.601 31.381 29.762 0.029 0.000 1.510 261 H HN -0.034 nan 8.280 nan 0.000 0.507 262 P HA -0.185 nan 4.420 nan 0.000 0.213 262 P C 1.904 179.202 177.300 -0.002 0.000 1.170 262 P CA 0.800 63.916 63.100 0.026 0.000 0.902 262 P CB 0.462 32.162 31.700 0.001 0.000 0.789 263 V N 0.015 119.895 119.914 -0.057 0.000 2.332 263 V HA -0.279 3.842 4.120 0.001 0.000 0.248 263 V C 2.469 178.483 176.094 -0.134 0.000 1.055 263 V CA 2.230 64.406 62.300 -0.207 0.000 1.038 263 V CB -1.771 29.872 31.823 -0.300 0.000 0.651 263 V HN 0.105 nan 8.190 nan 0.000 0.450 264 A N -0.550 122.266 122.820 -0.007 0.000 1.883 264 A HA -0.310 4.011 4.320 0.001 0.000 0.217 264 A C 2.170 179.836 177.584 0.136 0.000 1.186 264 A CA 2.536 54.612 52.037 0.065 0.000 0.624 264 A CB -0.586 18.462 19.000 0.080 0.000 0.822 264 A HN 0.464 nan 8.150 nan 0.000 0.444 265 M N -0.255 119.419 119.600 0.124 0.000 2.080 265 M HA -0.112 4.368 4.480 0.001 0.000 0.260 265 M C 2.115 178.389 176.300 -0.042 0.000 1.068 265 M CA 1.857 57.130 55.300 -0.045 0.000 1.109 265 M CB -0.696 31.836 32.600 -0.113 0.000 1.342 265 M HN 0.458 nan 8.290 nan 0.000 0.405 266 M N -0.304 119.279 119.600 -0.028 0.000 2.117 266 M HA -0.251 4.230 4.480 0.001 0.000 0.262 266 M C 1.878 178.172 176.300 -0.010 0.000 1.065 266 M CA 1.699 56.991 55.300 -0.013 0.000 1.114 266 M CB -0.706 31.896 32.600 0.003 0.000 1.361 266 M HN 0.223 nan 8.290 nan 0.000 0.408 267 K N 0.654 121.044 120.400 -0.018 0.000 2.097 267 K HA -0.075 4.246 4.320 0.001 0.000 0.206 267 K C 2.146 178.767 176.600 0.036 0.000 1.049 267 K CA 1.480 57.775 56.287 0.014 0.000 0.933 267 K CB -0.497 32.007 32.500 0.006 0.000 0.717 267 K HN 0.304 nan 8.250 nan 0.000 0.442 268 A N 1.745 124.582 122.820 0.027 0.000 1.865 268 A HA -0.139 4.181 4.320 0.001 0.000 0.217 268 A C 2.533 180.132 177.584 0.025 0.000 1.191 268 A CA 1.736 53.790 52.037 0.028 0.000 0.623 268 A CB -0.842 18.138 19.000 -0.033 0.000 0.826 268 A HN 0.081 nan 8.150 nan 0.000 0.444 269 V N 0.485 120.396 119.914 -0.004 0.000 2.343 269 V HA -0.311 3.809 4.120 0.001 0.000 0.247 269 V C 2.662 178.754 176.094 -0.004 0.000 1.051 269 V CA 2.082 64.382 62.300 -0.001 0.000 1.036 269 V CB -1.068 30.748 31.823 -0.012 0.000 0.654 269 V HN 0.617 nan 8.190 nan 0.000 0.451 270 Q N 0.319 120.100 119.800 -0.030 0.000 2.112 270 Q HA -0.258 4.082 4.340 0.001 0.000 0.206 270 Q C 2.475 178.452 176.000 -0.039 0.000 0.987 270 Q CA 2.060 57.794 55.803 -0.115 0.000 0.858 270 Q CB -0.567 28.120 28.738 -0.085 0.000 0.905 270 Q HN 0.671 nan 8.270 nan 0.000 0.420 271 A N 0.802 123.678 122.820 0.093 0.000 1.858 271 A HA -0.135 4.186 4.320 0.001 0.000 0.216 271 A C 2.458 180.137 177.584 0.159 0.000 1.190 271 A CA 1.577 53.732 52.037 0.197 0.000 0.617 271 A CB -0.834 18.271 19.000 0.174 0.000 0.827 271 A HN 0.204 nan 8.150 nan 0.000 0.443 272 V N -0.399 119.594 119.914 0.131 0.000 2.295 272 V HA -0.233 3.887 4.120 0.001 0.000 0.246 272 V C 2.586 178.727 176.094 0.079 0.000 1.049 272 V CA 2.069 64.461 62.300 0.154 0.000 1.024 272 V CB -0.709 31.211 31.823 0.161 0.000 0.648 272 V HN 0.384 nan 8.190 nan 0.000 0.447 273 V N -0.547 119.403 119.914 0.061 0.000 2.239 273 V HA -0.234 3.886 4.120 0.001 0.000 0.242 273 V C 2.231 178.382 176.094 0.095 0.000 1.038 273 V CA 2.199 64.547 62.300 0.080 0.000 1.002 273 V CB -0.845 31.074 31.823 0.160 0.000 0.641 273 V HN 0.611 nan 8.190 nan 0.000 0.449 274 H N -1.289 117.659 119.070 -0.204 0.000 2.415 274 H HA 0.001 4.558 4.556 0.001 0.000 0.297 274 H C 1.998 177.152 175.328 -0.290 0.000 1.048 274 H CA 1.312 57.163 56.048 -0.328 0.000 1.365 274 H CB 0.242 29.650 29.762 -0.590 0.000 1.421 274 H HN 0.494 nan 8.280 nan 0.000 0.533 275 H N -0.519 118.653 119.070 0.169 0.000 2.622 275 H HA 0.096 4.652 4.556 0.001 0.000 0.269 275 H C 0.706 176.091 175.328 0.095 0.000 0.977 275 H CA -0.049 56.066 56.048 0.112 0.000 1.179 275 H CB 0.598 30.419 29.762 0.099 0.000 1.458 275 H HN 0.347 nan 8.280 nan 0.000 0.531 276 N N 0.629 119.433 118.700 0.173 0.000 2.984 276 N HA -0.159 4.581 4.740 0.001 0.000 0.227 276 N C -0.240 175.411 175.510 0.234 0.000 0.903 276 N CA 0.469 53.613 53.050 0.157 0.000 0.995 276 N CB -0.574 37.992 38.487 0.132 0.000 1.065 276 N HN 0.373 nan 8.380 nan 0.000 0.585 277 E N 1.248 121.589 120.200 0.235 0.000 2.467 277 E HA -0.011 4.340 4.350 0.001 0.000 0.264 277 E C 0.875 177.664 176.600 0.315 0.000 1.020 277 E CA 0.572 57.105 56.400 0.222 0.000 0.945 277 E CB 0.527 30.333 29.700 0.177 0.000 0.942 277 E HN 0.346 nan 8.360 nan 0.000 0.449 278 T N -0.310 114.364 114.554 0.201 0.000 2.868 278 T HA 0.299 4.649 4.350 0.001 0.000 0.292 278 T C 1.342 175.997 174.700 -0.074 0.000 1.028 278 T CA -0.010 62.099 62.100 0.015 0.000 1.059 278 T CB 1.205 70.012 68.868 -0.101 0.000 0.991 278 T HN 0.413 nan 8.240 nan 0.000 0.531 279 A N 2.862 125.463 122.820 -0.364 0.000 1.903 279 A HA -0.156 4.164 4.320 0.001 0.000 0.219 279 A C 2.020 179.589 177.584 -0.026 0.000 1.191 279 A CA 2.389 54.345 52.037 -0.134 0.000 0.638 279 A CB -1.225 17.636 19.000 -0.231 0.000 0.823 279 A HN 0.947 nan 8.150 nan 0.000 0.451 280 D N -0.720 119.628 120.400 -0.087 0.000 2.084 280 D HA -0.138 4.503 4.640 0.001 0.000 0.194 280 D C 2.207 178.538 176.300 0.051 0.000 0.990 280 D CA 1.386 55.369 54.000 -0.028 0.000 0.826 280 D CB -0.443 40.306 40.800 -0.086 0.000 0.971 280 D HN 0.447 nan 8.370 nan 0.000 0.453 281 R N 0.699 121.219 120.500 0.033 0.000 2.096 281 R HA -0.132 4.208 4.340 0.001 0.000 0.240 281 R C 2.316 178.681 176.300 0.108 0.000 1.139 281 R CA 1.361 57.499 56.100 0.064 0.000 0.952 281 R CB -0.535 29.799 30.300 0.057 0.000 0.854 281 R HN 0.151 nan 8.270 nan 0.000 0.436 282 A N 0.958 123.846 122.820 0.114 0.000 1.869 282 A HA -0.290 4.031 4.320 0.001 0.000 0.218 282 A C 2.063 179.743 177.584 0.161 0.000 1.203 282 A CA 1.810 53.923 52.037 0.127 0.000 0.638 282 A CB -1.205 17.869 19.000 0.125 0.000 0.831 282 A HN 0.556 nan 8.150 nan 0.000 0.450 283 Y N 0.667 121.001 120.300 0.057 0.000 2.151 283 Y HA -0.292 4.258 4.550 0.001 0.000 0.284 283 Y C 2.391 178.380 175.900 0.148 0.000 1.166 283 Y CA 2.354 60.519 58.100 0.109 0.000 1.163 283 Y CB -0.173 38.320 38.460 0.056 0.000 0.974 283 Y HN 0.518 nan 8.280 nan 0.000 0.511 284 E N 0.152 120.602 120.200 0.417 0.000 2.051 284 E HA -0.228 4.122 4.350 0.001 0.000 0.192 284 E C 2.237 178.914 176.600 0.128 0.000 0.991 284 E CA 1.424 57.986 56.400 0.271 0.000 0.799 284 E CB -0.403 29.379 29.700 0.136 0.000 0.748 284 E HN 0.522 nan 8.360 nan 0.000 0.449 285 L N 0.796 122.076 121.223 0.096 0.000 2.353 285 L HA -0.143 4.198 4.340 0.001 0.000 0.220 285 L C 2.148 179.030 176.870 0.020 0.000 1.133 285 L CA 1.631 56.497 54.840 0.043 0.000 0.798 285 L CB -1.320 40.768 42.059 0.047 0.000 0.922 285 L HN 0.147 nan 8.230 nan 0.000 0.445 286 Y N 1.409 121.646 120.300 -0.105 0.000 2.070 286 Y HA -0.240 4.310 4.550 0.001 0.000 0.280 286 Y C 2.462 178.222 175.900 -0.233 0.000 1.148 286 Y CA 2.159 60.120 58.100 -0.232 0.000 1.125 286 Y CB -0.792 37.376 38.460 -0.486 0.000 0.975 286 Y HN 0.163 nan 8.280 nan 0.000 0.492 287 L N -0.244 120.672 121.223 -0.512 0.000 2.046 287 L HA -0.217 4.123 4.340 0.001 0.000 0.208 287 L C 2.961 179.650 176.870 -0.300 0.000 1.077 287 L CA 1.764 56.309 54.840 -0.492 0.000 0.747 287 L CB -0.939 41.051 42.059 -0.114 0.000 0.896 287 L HN 0.391 nan 8.230 nan 0.000 0.432 288 S N -0.203 115.405 115.700 -0.154 0.000 2.368 288 S HA -0.260 4.210 4.470 0.001 0.000 0.226 288 S C 1.901 176.425 174.600 -0.126 0.000 1.044 288 S CA 1.831 59.970 58.200 -0.101 0.000 1.062 288 S CB -0.233 62.940 63.200 -0.044 0.000 0.931 288 S HN 0.423 nan 8.310 nan 0.000 0.440 289 E N 1.221 121.334 120.200 -0.144 0.000 2.427 289 E HA 0.115 4.465 4.350 0.001 0.000 0.196 289 E C 0.842 177.359 176.600 -0.140 0.000 1.028 289 E CA 0.306 56.638 56.400 -0.114 0.000 0.864 289 E CB -0.141 29.516 29.700 -0.071 0.000 0.813 289 E HN 0.630 nan 8.360 nan 0.000 0.514 290 K N 0.000 120.243 120.400 -0.262 0.000 2.780 290 K HA 0.000 4.320 4.320 0.001 0.000 0.191 290 K CA 0.000 56.144 56.287 -0.239 0.000 0.838 290 K CB 0.000 32.147 32.500 -0.588 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543