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 1tet_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKTPGETVRI ScKASGYTFT TYGMSWVKQT PGKGFKWMGW DATA SEQUENCE ITYSGVPTYA DDFKGRFAFS LETSASTAYL QLKNEDTATY FcARRSXXXF DATA SEQUENCE DVWGTGTTVT VSSAKTTPPS VYPLAPGXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.026 176.000 0.043 0.000 1.003 1 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 I N 2.183 122.780 120.570 0.045 0.000 2.331 2 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 2 I C -0.165 175.993 176.117 0.069 0.000 0.998 2 I CA -0.100 61.249 61.300 0.081 0.000 1.267 2 I CB 1.285 39.297 38.000 0.020 0.000 1.386 2 I HN 0.268 nan 8.210 nan 0.000 0.476 3 Q N 6.791 126.647 119.800 0.093 0.000 2.359 3 Q HA 0.608 4.948 4.340 -0.000 0.000 0.274 3 Q C -1.325 174.726 176.000 0.085 0.000 1.074 3 Q CA -0.838 55.006 55.803 0.068 0.000 0.810 3 Q CB 3.404 32.167 28.738 0.042 0.000 1.342 3 Q HN 0.555 nan 8.270 nan 0.000 0.427 4 L N 2.312 123.577 121.223 0.070 0.000 2.417 4 L HA 0.451 4.791 4.340 -0.000 0.000 0.259 4 L C -0.865 176.030 176.870 0.042 0.000 1.023 4 L CA -0.700 54.173 54.840 0.055 0.000 0.901 4 L CB 1.495 43.582 42.059 0.046 0.000 1.227 4 L HN 0.298 nan 8.230 nan 0.000 0.454 5 V N 2.778 122.704 119.914 0.019 0.000 2.509 5 V HA 0.325 4.445 4.120 -0.000 0.000 0.284 5 V C 0.102 176.203 176.094 0.013 0.000 1.047 5 V CA -0.321 61.990 62.300 0.019 0.000 0.952 5 V CB 1.810 33.637 31.823 0.006 0.000 0.988 5 V HN 0.692 nan 8.190 nan 0.000 0.469 6 Q N 1.682 121.501 119.800 0.032 0.000 2.297 6 Q HA 0.518 4.858 4.340 -0.000 0.000 0.268 6 Q C -0.017 176.004 176.000 0.036 0.000 1.045 6 Q CA -0.644 55.187 55.803 0.046 0.000 0.861 6 Q CB 2.189 30.969 28.738 0.071 0.000 1.344 6 Q HN 0.912 nan 8.270 nan 0.000 0.452 7 S N -0.266 115.462 115.700 0.047 0.000 2.606 7 S HA 0.412 4.882 4.470 -0.000 0.000 0.257 7 S C 0.458 175.071 174.600 0.022 0.000 1.327 7 S CA -0.524 57.697 58.200 0.034 0.000 0.984 7 S CB 0.443 63.671 63.200 0.046 0.000 0.941 7 S HN 0.707 nan 8.310 nan 0.000 0.576 8 G N 0.014 108.819 108.800 0.008 0.000 2.543 8 G HA2 0.557 4.517 3.960 -0.000 0.000 0.290 8 G HA3 0.557 4.517 3.960 -0.000 0.000 0.290 8 G C -2.734 172.162 174.900 -0.007 0.000 1.310 8 G CA -1.864 43.233 45.100 -0.005 0.000 1.025 8 G HN 0.628 nan 8.290 nan 0.000 0.502 9 P HA 0.137 nan 4.420 nan 0.000 0.265 9 P C -0.722 176.564 177.300 -0.024 0.000 1.193 9 P CA 0.436 63.524 63.100 -0.021 0.000 0.765 9 P CB 1.048 32.724 31.700 -0.041 0.000 0.823 10 E N 1.926 122.120 120.200 -0.009 0.000 2.212 10 E HA 0.435 4.785 4.350 -0.000 0.000 0.268 10 E C -0.722 175.874 176.600 -0.007 0.000 0.902 10 E CA -0.983 55.410 56.400 -0.012 0.000 0.779 10 E CB 2.416 32.114 29.700 -0.004 0.000 1.172 10 E HN 0.301 nan 8.360 nan 0.000 0.409 11 L N 1.992 123.207 121.223 -0.013 0.000 2.333 11 L HA 0.482 4.822 4.340 -0.000 0.000 0.280 11 L C -1.088 175.793 176.870 0.018 0.000 1.004 11 L CA -0.231 54.611 54.840 0.003 0.000 0.820 11 L CB 0.972 43.023 42.059 -0.013 0.000 1.247 11 L HN 0.223 nan 8.230 nan 0.000 0.416 12 K N 3.103 123.526 120.400 0.038 0.000 2.435 12 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 12 K C -0.768 175.863 176.600 0.052 0.000 0.954 12 K CA -0.779 55.528 56.287 0.033 0.000 0.820 12 K CB 2.250 34.761 32.500 0.017 0.000 1.292 12 K HN 0.640 nan 8.250 nan 0.000 0.436 13 T N 3.014 117.591 114.554 0.039 0.000 2.913 13 T HA 0.293 4.643 4.350 -0.000 0.000 0.287 13 T C -2.476 172.241 174.700 0.027 0.000 1.008 13 T CA -1.410 60.715 62.100 0.041 0.000 1.067 13 T CB 0.972 69.859 68.868 0.031 0.000 0.996 13 T HN 0.169 nan 8.240 nan 0.000 0.513 14 P HA 0.259 nan 4.420 nan 0.000 0.267 14 P C 0.808 178.108 177.300 -0.001 0.000 1.209 14 P CA 0.659 63.770 63.100 0.018 0.000 0.763 14 P CB 0.353 32.067 31.700 0.024 0.000 0.816 15 G N 2.000 110.790 108.800 -0.016 0.000 2.253 15 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.209 15 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.209 15 G C 0.352 175.229 174.900 -0.040 0.000 0.997 15 G CA -0.347 44.735 45.100 -0.029 0.000 0.640 15 G HN 0.508 nan 8.290 nan 0.000 0.496 16 E N 0.405 120.585 120.200 -0.034 0.000 2.421 16 E HA 0.625 4.975 4.350 -0.000 0.000 0.253 16 E C 0.129 176.689 176.600 -0.067 0.000 1.277 16 E CA 0.719 57.095 56.400 -0.041 0.000 0.968 16 E CB 0.512 30.196 29.700 -0.027 0.000 1.040 16 E HN 0.110 nan 8.360 nan 0.000 0.512 17 T N 0.356 114.867 114.554 -0.071 0.000 2.861 17 T HA 0.533 4.883 4.350 -0.000 0.000 0.287 17 T C -1.260 173.388 174.700 -0.086 0.000 1.003 17 T CA -0.753 61.290 62.100 -0.096 0.000 0.977 17 T CB 0.978 69.792 68.868 -0.091 0.000 0.996 17 T HN 0.305 nan 8.240 nan 0.000 0.448 18 V N 1.577 121.427 119.914 -0.108 0.000 2.914 18 V HA 0.804 4.924 4.120 -0.000 0.000 0.314 18 V C -0.516 175.514 176.094 -0.106 0.000 1.084 18 V CA -1.293 60.951 62.300 -0.094 0.000 0.963 18 V CB 2.119 33.880 31.823 -0.102 0.000 1.025 18 V HN 0.829 nan 8.190 nan 0.000 0.432 19 R N 1.788 122.248 120.500 -0.067 0.000 2.575 19 R HA 0.778 5.118 4.340 -0.000 0.000 0.293 19 R C -1.823 174.487 176.300 0.017 0.000 0.983 19 R CA -0.699 55.382 56.100 -0.033 0.000 0.887 19 R CB 1.971 32.258 30.300 -0.021 0.000 1.184 19 R HN 0.892 nan 8.270 nan 0.000 0.445 20 I N 3.555 124.136 120.570 0.018 0.000 2.418 20 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 20 I C -0.098 176.114 176.117 0.159 0.000 1.008 20 I CA -0.626 60.707 61.300 0.054 0.000 1.104 20 I CB 2.104 40.089 38.000 -0.025 0.000 1.264 20 I HN 0.662 nan 8.210 nan 0.000 0.438 21 S N 4.323 120.105 115.700 0.136 0.000 2.616 21 S HA 0.466 4.936 4.470 -0.000 0.000 0.277 21 S C -0.487 174.136 174.600 0.038 0.000 1.234 21 S CA -0.717 57.455 58.200 -0.046 0.000 1.028 21 S CB 1.842 64.996 63.200 -0.077 0.000 0.988 21 S HN 0.715 nan 8.310 nan 0.000 0.522 22 c N 3.441 122.009 118.600 -0.055 0.000 2.455 22 c HA 0.574 5.143 4.570 -0.000 0.000 0.321 22 c C -0.319 173.688 174.090 -0.139 0.000 1.102 22 c CA -0.656 55.646 56.329 -0.045 0.000 1.413 22 c CB -0.539 41.906 42.510 -0.108 0.000 1.952 22 c HN 1.026 nan 8.230 nan 0.000 0.428 23 K N 4.438 124.761 120.400 -0.129 0.000 2.213 23 K HA 0.707 5.027 4.320 -0.000 0.000 0.270 23 K C -0.295 176.233 176.600 -0.121 0.000 1.002 23 K CA -0.085 56.094 56.287 -0.181 0.000 0.868 23 K CB 1.281 33.697 32.500 -0.141 0.000 1.093 23 K HN 0.803 nan 8.250 nan 0.000 0.454 24 A N 2.874 125.591 122.820 -0.172 0.000 2.292 24 A HA 0.505 4.825 4.320 -0.000 0.000 0.319 24 A C -0.839 176.639 177.584 -0.177 0.000 1.206 24 A CA -0.613 51.371 52.037 -0.088 0.000 0.835 24 A CB 0.787 19.763 19.000 -0.041 0.000 1.164 24 A HN 0.751 nan 8.150 nan 0.000 0.505 25 S N 0.815 116.468 115.700 -0.078 0.000 2.536 25 S HA 0.784 5.254 4.470 -0.000 0.000 0.287 25 S C 0.435 175.041 174.600 0.010 0.000 1.101 25 S CA -0.108 58.045 58.200 -0.077 0.000 0.950 25 S CB 1.551 64.725 63.200 -0.044 0.000 1.056 25 S HN 2.486 nan 8.310 nan 0.000 0.481 26 G N 0.303 109.103 108.800 0.000 0.000 2.184 26 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.206 26 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.206 26 G C -0.380 174.614 174.900 0.157 0.000 0.995 26 G CA 0.337 45.483 45.100 0.077 0.000 0.651 26 G HN 1.931 nan 8.290 nan 0.000 0.511 27 Y N -1.666 118.639 120.300 0.009 0.000 2.656 27 Y HA 0.716 5.266 4.550 -0.000 0.000 0.334 27 Y C -0.129 175.815 175.900 0.074 0.000 1.179 27 Y CA -0.928 57.184 58.100 0.019 0.000 1.050 27 Y CB 0.449 38.876 38.460 -0.054 0.000 1.308 27 Y HN 0.098 nan 8.280 nan 0.000 0.456 28 T N 4.306 118.958 114.554 0.163 0.000 2.775 28 T HA 0.039 4.389 4.350 -0.000 0.000 0.281 28 T C 0.704 175.492 174.700 0.146 0.000 0.908 28 T CA 0.078 62.247 62.100 0.114 0.000 1.123 28 T CB -0.389 68.578 68.868 0.165 0.000 0.879 28 T HN 0.645 nan 8.240 nan 0.000 0.547 29 F N 4.102 123.916 119.950 -0.227 0.000 2.106 29 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 29 F C 2.447 178.329 175.800 0.138 0.000 1.082 29 F CA 2.257 60.173 58.000 -0.141 0.000 1.244 29 F CB -0.734 38.171 39.000 -0.159 0.000 0.997 29 F HN 0.581 nan 8.300 nan 0.000 0.486 30 T N -3.207 111.388 114.554 0.069 0.000 3.284 30 T HA 0.010 4.360 4.350 -0.000 0.000 0.252 30 T C 1.337 176.111 174.700 0.124 0.000 1.144 30 T CA 0.835 62.977 62.100 0.070 0.000 1.021 30 T CB -1.019 67.983 68.868 0.222 0.000 0.984 30 T HN 0.474 nan 8.240 nan 0.000 0.545 31 T N -2.909 111.748 114.554 0.172 0.000 2.985 31 T HA 0.291 4.641 4.350 -0.000 0.000 0.254 31 T C -0.205 174.540 174.700 0.074 0.000 1.021 31 T CA -0.390 61.780 62.100 0.117 0.000 0.957 31 T CB -0.181 68.783 68.868 0.160 0.000 1.047 31 T HN 0.346 nan 8.240 nan 0.000 0.511 32 Y N 1.507 121.810 120.300 0.004 0.000 2.393 32 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 32 Y C 0.920 176.793 175.900 -0.045 0.000 0.988 32 Y CA -1.673 56.398 58.100 -0.047 0.000 1.078 32 Y CB 1.409 39.805 38.460 -0.106 0.000 1.203 32 Y HN 0.215 nan 8.280 nan 0.000 0.453 33 G N 3.164 112.040 108.800 0.126 0.000 2.483 33 G HA2 0.361 4.321 3.960 -0.000 0.000 0.248 33 G HA3 0.361 4.321 3.960 -0.000 0.000 0.248 33 G C -0.462 174.538 174.900 0.168 0.000 1.248 33 G CA -0.527 44.697 45.100 0.207 0.000 0.838 33 G HN 0.378 nan 8.290 nan 0.000 0.566 34 M N 1.226 120.927 119.600 0.169 0.000 2.268 34 M HA 0.368 4.848 4.480 -0.000 0.000 0.344 34 M C -0.068 176.214 176.300 -0.031 0.000 1.106 34 M CA -0.462 54.820 55.300 -0.031 0.000 1.010 34 M CB 1.645 34.146 32.600 -0.165 0.000 1.649 34 M HN 0.408 nan 8.290 nan 0.000 0.443 35 S N 2.376 117.977 115.700 -0.165 0.000 2.690 35 S HA 0.660 5.129 4.470 -0.000 0.000 0.291 35 S C -1.419 172.808 174.600 -0.623 0.000 1.138 35 S CA -0.515 57.556 58.200 -0.215 0.000 1.013 35 S CB 1.167 64.419 63.200 0.086 0.000 1.053 35 S HN 0.631 nan 8.310 nan 0.000 0.539 36 W N 0.847 121.841 121.300 -0.509 0.000 2.683 36 W HA 0.629 5.289 4.660 -0.000 0.000 0.329 36 W C -0.772 175.574 176.519 -0.288 0.000 1.037 36 W CA -0.656 56.455 57.345 -0.390 0.000 1.232 36 W CB 1.598 30.715 29.460 -0.572 0.000 1.390 36 W HN 0.480 nan 8.180 nan 0.000 0.465 37 V N 3.651 123.660 119.914 0.159 0.000 2.841 37 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 37 V C -1.172 175.120 176.094 0.329 0.000 1.090 37 V CA -1.234 61.188 62.300 0.204 0.000 0.930 37 V CB 1.779 33.718 31.823 0.193 0.000 1.014 37 V HN 0.514 nan 8.190 nan 0.000 0.425 38 K N 4.648 125.169 120.400 0.201 0.000 2.159 38 K HA 0.564 4.884 4.320 -0.000 0.000 0.266 38 K C -0.738 175.963 176.600 0.168 0.000 0.975 38 K CA -0.554 55.726 56.287 -0.012 0.000 0.865 38 K CB 1.526 33.994 32.500 -0.054 0.000 1.087 38 K HN 0.897 nan 8.250 nan 0.000 0.446 39 Q N 3.358 123.187 119.800 0.048 0.000 2.347 39 Q HA 0.203 4.543 4.340 -0.000 0.000 0.265 39 Q C -1.376 174.556 176.000 -0.113 0.000 1.024 39 Q CA -0.535 55.242 55.803 -0.044 0.000 0.731 39 Q CB 1.730 30.447 28.738 -0.036 0.000 1.245 39 Q HN 0.622 nan 8.270 nan 0.000 0.472 40 T N 6.025 120.530 114.554 -0.082 0.000 2.817 40 T HA 0.309 4.659 4.350 -0.000 0.000 0.293 40 T C -2.439 172.223 174.700 -0.063 0.000 0.964 40 T CA -1.122 60.952 62.100 -0.043 0.000 1.085 40 T CB 0.950 69.828 68.868 0.017 0.000 0.921 40 T HN 0.497 nan 8.240 nan 0.000 0.502 41 P HA 0.068 nan 4.420 nan 0.000 0.250 41 P C 0.910 178.202 177.300 -0.013 0.000 1.161 41 P CA 0.818 63.903 63.100 -0.024 0.000 0.863 41 P CB -0.087 31.619 31.700 0.009 0.000 0.827 42 G N 4.657 113.437 108.800 -0.033 0.000 4.391 42 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.210 42 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.210 42 G C 1.058 175.944 174.900 -0.023 0.000 1.547 42 G CA 0.222 45.313 45.100 -0.016 0.000 1.103 42 G HN 0.490 nan 8.290 nan 0.000 0.637 43 K N 2.676 123.070 120.400 -0.009 0.000 2.585 43 K HA 0.419 4.739 4.320 -0.000 0.000 0.194 43 K C 1.428 178.026 176.600 -0.004 0.000 1.037 43 K CA 2.060 58.351 56.287 0.006 0.000 0.964 43 K CB -0.829 31.690 32.500 0.031 0.000 0.787 43 K HN 2.028 nan 8.250 nan 0.000 0.488 44 G N -0.952 107.803 108.800 -0.074 0.000 2.698 44 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.225 44 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.225 44 G C -0.810 174.039 174.900 -0.086 0.000 1.345 44 G CA -0.611 44.421 45.100 -0.113 0.000 0.871 44 G HN 0.061 nan 8.290 nan 0.000 0.540 45 F N 1.373 121.380 119.950 0.096 0.000 2.410 45 F HA 0.572 5.099 4.527 -0.000 0.000 0.348 45 F C 1.117 177.020 175.800 0.172 0.000 1.106 45 F CA -0.098 57.982 58.000 0.133 0.000 1.163 45 F CB 1.586 40.670 39.000 0.140 0.000 1.129 45 F HN 0.166 nan 8.300 nan 0.000 0.516 46 K N 2.870 123.500 120.400 0.383 0.000 2.221 46 K HA 0.132 4.452 4.320 -0.000 0.000 0.258 46 K C -1.134 175.695 176.600 0.382 0.000 0.944 46 K CA -0.759 55.750 56.287 0.370 0.000 0.823 46 K CB 2.088 34.827 32.500 0.398 0.000 1.113 46 K HN 0.748 nan 8.250 nan 0.000 0.431 47 W N 4.339 125.754 121.300 0.192 0.000 2.266 47 W HA 0.095 4.755 4.660 -0.000 0.000 0.317 47 W C 0.622 177.210 176.519 0.116 0.000 1.310 47 W CA 0.037 57.465 57.345 0.138 0.000 1.207 47 W CB 0.556 30.113 29.460 0.161 0.000 1.199 47 W HN 0.635 nan 8.180 nan 0.000 0.544 48 M N 5.001 124.414 119.600 -0.311 0.000 2.501 48 M HA 0.291 4.771 4.480 -0.000 0.000 0.261 48 M C 0.982 177.060 176.300 -0.370 0.000 1.129 48 M CA 1.093 56.096 55.300 -0.495 0.000 1.126 48 M CB -0.019 32.246 32.600 -0.559 0.000 1.359 48 M HN 0.660 nan 8.290 nan 0.000 0.471 49 G N 0.156 108.256 108.800 -1.165 0.000 2.346 49 G HA2 0.125 4.084 3.960 -0.000 0.000 0.294 49 G HA3 0.125 4.084 3.960 -0.000 0.000 0.294 49 G C -2.530 171.998 174.900 -0.621 0.000 1.294 49 G CA -0.647 43.882 45.100 -0.950 0.000 0.962 49 G HN 0.431 nan 8.290 nan 0.000 0.508 50 W N -0.338 120.816 121.300 -0.244 0.000 3.018 50 W HA 0.870 5.530 4.660 -0.000 0.000 0.352 50 W C -0.808 175.736 176.519 0.041 0.000 1.230 50 W CA -0.686 56.591 57.345 -0.113 0.000 1.162 50 W CB 0.792 30.357 29.460 0.176 0.000 1.483 50 W HN 1.034 nan 8.180 nan 0.000 0.584 51 I N 0.206 120.667 120.570 -0.183 0.000 3.939 51 I HA 0.576 4.746 4.170 -0.000 0.000 0.268 51 I C 0.588 176.638 176.117 -0.112 0.000 1.087 51 I CA -0.261 60.879 61.300 -0.266 0.000 1.350 51 I CB 1.742 39.771 38.000 0.048 0.000 1.285 51 I HN 0.766 nan 8.210 nan 0.000 0.417 52 T N -2.605 111.970 114.554 0.035 0.000 3.028 52 T HA 0.111 4.461 4.350 -0.000 0.000 0.262 52 T C 0.998 175.732 174.700 0.058 0.000 0.916 52 T CA -0.055 62.004 62.100 -0.069 0.000 0.873 52 T CB -0.318 68.287 68.868 -0.439 0.000 1.232 52 T HN 0.602 nan 8.240 nan 0.000 0.529 53 Y N 3.528 123.819 120.300 -0.016 0.000 2.153 53 Y HA 0.081 4.631 4.550 -0.000 0.000 0.289 53 Y C 2.723 178.638 175.900 0.025 0.000 1.119 53 Y CA 1.958 60.066 58.100 0.013 0.000 1.116 53 Y CB -0.098 38.373 38.460 0.018 0.000 1.004 53 Y HN 0.317 nan 8.280 nan 0.000 0.501 54 S N -0.767 115.025 115.700 0.152 0.000 2.481 54 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 54 S C 1.853 176.453 174.600 -0.000 0.000 0.996 54 S CA 0.677 58.897 58.200 0.032 0.000 0.942 54 S CB -0.711 62.546 63.200 0.095 0.000 0.768 54 S HN 0.915 nan 8.310 nan 0.000 0.520 55 G N 0.396 109.209 108.800 0.022 0.000 2.168 55 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.263 55 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.263 55 G C 0.057 174.960 174.900 0.005 0.000 0.977 55 G CA 0.254 45.372 45.100 0.030 0.000 0.659 55 G HN 0.717 nan 8.290 nan 0.000 0.533 56 V N 3.178 123.074 119.914 -0.031 0.000 2.406 56 V HA 0.471 4.591 4.120 -0.000 0.000 0.272 56 V C -1.211 174.766 176.094 -0.195 0.000 1.043 56 V CA -1.170 61.083 62.300 -0.077 0.000 0.915 56 V CB 1.505 33.289 31.823 -0.064 0.000 0.988 56 V HN 0.264 nan 8.190 nan 0.000 0.466 57 P HA 0.376 nan 4.420 nan 0.000 0.286 57 P C -0.683 176.322 177.300 -0.492 0.000 1.261 57 P CA -0.412 62.479 63.100 -0.349 0.000 0.821 57 P CB 1.392 32.910 31.700 -0.303 0.000 1.013 58 T N 2.825 117.016 114.554 -0.605 0.000 2.815 58 T HA 0.405 4.755 4.350 -0.000 0.000 0.289 58 T C -0.687 173.847 174.700 -0.277 0.000 1.000 58 T CA -0.066 61.819 62.100 -0.358 0.000 0.958 58 T CB -0.006 68.688 68.868 -0.289 0.000 0.944 58 T HN 0.159 nan 8.240 nan 0.000 0.442 59 Y N 1.462 121.760 120.300 -0.002 0.000 2.387 59 Y HA 0.616 5.166 4.550 -0.000 0.000 0.330 59 Y C 0.723 176.686 175.900 0.105 0.000 1.133 59 Y CA -1.088 56.999 58.100 -0.022 0.000 1.152 59 Y CB 0.965 39.357 38.460 -0.113 0.000 1.215 59 Y HN 0.730 nan 8.280 nan 0.000 0.466 60 A N 1.815 124.819 122.820 0.306 0.000 2.388 60 A HA 0.150 4.469 4.320 -0.000 0.000 0.257 60 A C 0.816 178.583 177.584 0.305 0.000 1.095 60 A CA -0.425 51.834 52.037 0.370 0.000 0.791 60 A CB 0.103 19.378 19.000 0.459 0.000 1.029 60 A HN 0.954 nan 8.150 nan 0.000 0.489 61 D N 0.819 121.360 120.400 0.235 0.000 2.191 61 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 61 D C 0.535 176.882 176.300 0.078 0.000 1.007 61 D CA 2.431 56.518 54.000 0.145 0.000 0.865 61 D CB -0.021 40.852 40.800 0.121 0.000 0.929 61 D HN 0.676 nan 8.370 nan 0.000 0.447 62 D N -1.863 118.564 120.400 0.044 0.000 2.338 62 D HA 0.041 4.681 4.640 -0.000 0.000 0.239 62 D C 0.263 176.256 176.300 -0.511 0.000 1.095 62 D CA 0.221 54.110 54.000 -0.185 0.000 0.888 62 D CB -0.033 40.639 40.800 -0.212 0.000 0.899 62 D HN 0.274 nan 8.370 nan 0.000 0.525 63 F N -0.187 119.736 119.950 -0.045 0.000 2.825 63 F HA 0.240 4.767 4.527 -0.000 0.000 0.322 63 F C 0.714 176.476 175.800 -0.064 0.000 1.127 63 F CA -0.565 57.305 58.000 -0.217 0.000 1.164 63 F CB 0.494 39.208 39.000 -0.477 0.000 1.101 63 F HN -0.386 nan 8.300 nan 0.000 0.529 64 K N 0.514 120.957 120.400 0.072 0.000 2.326 64 K HA 0.507 4.827 4.320 -0.000 0.000 0.275 64 K C 0.901 177.475 176.600 -0.044 0.000 1.018 64 K CA 0.838 57.084 56.287 -0.069 0.000 0.962 64 K CB 0.927 33.415 32.500 -0.020 0.000 0.953 64 K HN 0.329 nan 8.250 nan 0.000 0.475 65 G N 2.401 111.112 108.800 -0.148 0.000 2.261 65 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 65 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 65 G C 0.505 175.327 174.900 -0.130 0.000 2.090 65 G CA -0.525 44.520 45.100 -0.093 0.000 1.588 65 G HN 0.557 nan 8.290 nan 0.000 0.520 66 R N 0.234 120.679 120.500 -0.092 0.000 2.356 66 R HA 0.466 4.805 4.340 -0.000 0.000 0.234 66 R C -0.503 175.455 176.300 -0.569 0.000 0.929 66 R CA 0.049 55.949 56.100 -0.334 0.000 1.084 66 R CB -0.060 29.967 30.300 -0.455 0.000 1.105 66 R HN 0.211 nan 8.270 nan 0.000 0.515 67 F N 0.102 119.914 119.950 -0.230 0.000 2.507 67 F HA 0.573 5.100 4.527 -0.000 0.000 0.325 67 F C -0.006 175.566 175.800 -0.380 0.000 1.116 67 F CA -1.155 56.709 58.000 -0.227 0.000 0.930 67 F CB 1.839 40.783 39.000 -0.093 0.000 1.146 67 F HN -0.177 nan 8.300 nan 0.000 0.447 68 A N 3.491 126.271 122.820 -0.066 0.000 2.356 68 A HA 0.836 5.155 4.320 -0.000 0.000 0.310 68 A C -1.665 176.009 177.584 0.149 0.000 1.075 68 A CA -0.484 51.550 52.037 -0.004 0.000 0.746 68 A CB 0.669 19.657 19.000 -0.020 0.000 1.221 68 A HN 0.466 nan 8.150 nan 0.000 0.443 69 F N 1.653 121.731 119.950 0.214 0.000 2.443 69 F HA 0.724 5.250 4.527 -0.000 0.000 0.335 69 F C 0.925 176.807 175.800 0.137 0.000 1.104 69 F CA -0.946 57.105 58.000 0.085 0.000 1.013 69 F CB 1.860 40.885 39.000 0.041 0.000 1.136 69 F HN 0.686 nan 8.300 nan 0.000 0.470 70 S N 2.722 118.647 115.700 0.374 0.000 2.720 70 S HA 0.934 5.404 4.470 -0.000 0.000 0.287 70 S C -1.328 173.512 174.600 0.399 0.000 1.168 70 S CA -0.949 57.429 58.200 0.297 0.000 0.832 70 S CB 2.272 65.584 63.200 0.187 0.000 1.166 70 S HN 0.472 nan 8.310 nan 0.000 0.493 71 L N 0.131 121.562 121.223 0.346 0.000 2.393 71 L HA 0.634 4.974 4.340 -0.000 0.000 0.260 71 L C -0.824 176.239 176.870 0.321 0.000 1.002 71 L CA -0.458 54.612 54.840 0.384 0.000 0.818 71 L CB 2.400 44.664 42.059 0.342 0.000 1.369 71 L HN 0.791 nan 8.230 nan 0.000 0.412 72 E N 0.430 120.804 120.200 0.289 0.000 2.518 72 E HA 0.161 4.511 4.350 -0.000 0.000 0.240 72 E C 0.105 176.741 176.600 0.060 0.000 0.996 72 E CA -0.035 56.471 56.400 0.175 0.000 0.768 72 E CB 1.328 31.168 29.700 0.234 0.000 1.329 72 E HN 0.761 nan 8.360 nan 0.000 0.408 73 T N -1.761 112.871 114.554 0.129 0.000 3.035 73 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 73 T C 1.588 176.310 174.700 0.036 0.000 1.109 73 T CA 0.699 62.893 62.100 0.158 0.000 1.119 73 T CB 0.094 69.119 68.868 0.262 0.000 0.900 73 T HN 0.110 nan 8.240 nan 0.000 0.503 74 S N 1.659 117.365 115.700 0.011 0.000 2.489 74 S HA 0.359 4.829 4.470 -0.000 0.000 0.228 74 S C 2.066 176.630 174.600 -0.060 0.000 0.995 74 S CA 0.376 58.570 58.200 -0.011 0.000 0.934 74 S CB -0.172 63.029 63.200 0.002 0.000 0.771 74 S HN 0.713 nan 8.310 nan 0.000 0.522 75 A N 0.714 123.474 122.820 -0.101 0.000 2.430 75 A HA 0.559 4.878 4.320 -0.000 0.000 0.243 75 A C 0.909 178.309 177.584 -0.306 0.000 1.254 75 A CA -0.133 51.819 52.037 -0.140 0.000 0.914 75 A CB -0.237 18.721 19.000 -0.069 0.000 0.998 75 A HN 0.193 nan 8.150 nan 0.000 0.515 76 S N 0.241 115.641 115.700 -0.500 0.000 3.549 76 S HA -0.135 4.335 4.470 -0.000 0.000 0.366 76 S C 0.150 174.003 174.600 -1.246 0.000 1.012 76 S CA 1.195 58.766 58.200 -1.049 0.000 1.141 76 S CB -1.653 61.216 63.200 -0.552 0.000 0.910 76 S HN 0.743 nan 8.310 nan 0.000 0.471 77 T N 1.220 115.170 114.554 -1.007 0.000 2.861 77 T HA 0.713 5.063 4.350 -0.000 0.000 0.287 77 T C -0.047 174.445 174.700 -0.346 0.000 1.003 77 T CA 0.066 61.795 62.100 -0.619 0.000 0.977 77 T CB 1.905 70.494 68.868 -0.465 0.000 0.996 77 T HN 0.485 nan 8.240 nan 0.000 0.448 78 A N 2.684 125.432 122.820 -0.120 0.000 2.325 78 A HA 0.863 5.182 4.320 -0.000 0.000 0.333 78 A C -1.583 176.072 177.584 0.119 0.000 1.155 78 A CA -0.578 51.611 52.037 0.252 0.000 0.814 78 A CB 0.668 19.894 19.000 0.377 0.000 1.206 78 A HN 0.804 nan 8.150 nan 0.000 0.482 79 Y N 0.147 120.709 120.300 0.438 0.000 2.477 79 Y HA 0.567 5.117 4.550 -0.000 0.000 0.347 79 Y C -0.326 175.529 175.900 -0.075 0.000 0.981 79 Y CA -0.637 57.587 58.100 0.207 0.000 1.033 79 Y CB 2.215 40.734 38.460 0.100 0.000 1.245 79 Y HN 0.621 nan 8.280 nan 0.000 0.455 80 L N 3.623 124.638 121.223 -0.347 0.000 2.356 80 L HA 0.533 4.873 4.340 -0.000 0.000 0.277 80 L C -1.144 175.582 176.870 -0.240 0.000 0.996 80 L CA -0.483 53.998 54.840 -0.597 0.000 0.822 80 L CB 1.819 43.110 42.059 -1.280 0.000 1.256 80 L HN 0.744 nan 8.230 nan 0.000 0.413 81 Q N 3.354 123.080 119.800 -0.124 0.000 2.348 81 Q HA 0.631 4.970 4.340 -0.000 0.000 0.271 81 Q C -1.891 173.991 176.000 -0.197 0.000 1.067 81 Q CA -0.827 54.894 55.803 -0.136 0.000 0.839 81 Q CB 2.571 31.246 28.738 -0.104 0.000 1.354 81 Q HN 0.487 nan 8.270 nan 0.000 0.447 82 L N 2.548 123.716 121.223 -0.091 0.000 2.639 82 L HA 0.395 4.735 4.340 -0.000 0.000 0.264 82 L C -1.405 175.460 176.870 -0.008 0.000 0.948 82 L CA -0.139 54.667 54.840 -0.056 0.000 0.912 82 L CB 1.947 43.981 42.059 -0.042 0.000 1.294 82 L HN 0.596 nan 8.230 nan 0.000 0.412 83 K N 2.423 122.835 120.400 0.020 0.000 2.098 83 K HA 0.364 4.684 4.320 -0.000 0.000 0.261 83 K C 0.721 177.368 176.600 0.079 0.000 0.987 83 K CA -0.592 55.723 56.287 0.047 0.000 0.916 83 K CB 1.069 33.603 32.500 0.057 0.000 1.039 83 K HN 0.433 nan 8.250 nan 0.000 0.455 84 N N 1.627 120.371 118.700 0.074 0.000 2.096 84 N HA -0.223 4.516 4.740 -0.000 0.000 0.195 84 N C 0.746 176.324 175.510 0.114 0.000 1.017 84 N CA 1.576 54.680 53.050 0.091 0.000 0.870 84 N CB -0.033 38.501 38.487 0.078 0.000 1.024 84 N HN 0.505 nan 8.380 nan 0.000 0.434 85 E N 0.029 120.297 120.200 0.113 0.000 2.515 85 E HA -0.081 4.269 4.350 -0.000 0.000 0.201 85 E C 0.293 177.004 176.600 0.186 0.000 1.071 85 E CA 0.572 57.050 56.400 0.129 0.000 0.880 85 E CB 0.041 29.806 29.700 0.107 0.000 0.828 85 E HN 0.387 nan 8.360 nan 0.000 0.540 86 D N -0.369 120.162 120.400 0.219 0.000 2.339 86 D HA -0.007 4.633 4.640 -0.000 0.000 0.217 86 D C -0.141 176.353 176.300 0.324 0.000 1.050 86 D CA 0.296 54.496 54.000 0.335 0.000 0.856 86 D CB 0.164 41.156 40.800 0.321 0.000 0.922 86 D HN -0.007 nan 8.370 nan 0.000 0.518 87 T N 1.653 116.336 114.554 0.216 0.000 2.793 87 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 87 T C 0.255 175.036 174.700 0.135 0.000 0.956 87 T CA 0.091 62.299 62.100 0.179 0.000 1.177 87 T CB 0.603 69.555 68.868 0.141 0.000 0.897 87 T HN 0.144 nan 8.240 nan 0.000 0.533 88 A N 3.437 126.325 122.820 0.113 0.000 2.515 88 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 88 A C -0.338 177.187 177.584 -0.099 0.000 1.065 88 A CA -1.005 50.989 52.037 -0.072 0.000 0.641 88 A CB 0.937 19.761 19.000 -0.295 0.000 1.306 88 A HN 0.530 nan 8.150 nan 0.000 0.441 89 T N 0.988 115.430 114.554 -0.188 0.000 2.837 89 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 89 T C -1.275 173.223 174.700 -0.337 0.000 0.984 89 T CA 0.449 62.434 62.100 -0.192 0.000 1.049 89 T CB 0.194 68.938 68.868 -0.207 0.000 0.947 89 T HN 0.342 nan 8.240 nan 0.000 0.472 90 Y N 1.387 121.626 120.300 -0.101 0.000 2.429 90 Y HA 0.649 5.198 4.550 -0.000 0.000 0.342 90 Y C -0.483 175.379 175.900 -0.064 0.000 1.004 90 Y CA -1.194 56.945 58.100 0.066 0.000 1.075 90 Y CB 1.335 39.890 38.460 0.157 0.000 1.214 90 Y HN 0.540 nan 8.280 nan 0.000 0.455 91 F N 1.408 121.582 119.950 0.373 0.000 2.551 91 F HA 0.549 5.076 4.527 -0.000 0.000 0.316 91 F C -0.317 175.488 175.800 0.008 0.000 1.089 91 F CA -1.232 56.906 58.000 0.231 0.000 0.915 91 F CB 1.300 40.470 39.000 0.283 0.000 1.186 91 F HN 0.551 nan 8.300 nan 0.000 0.456 92 c N 1.278 119.821 118.600 -0.095 0.000 2.370 92 c HA 0.976 5.546 4.570 -0.000 0.000 0.354 92 c C -0.086 173.727 174.090 -0.462 0.000 1.218 92 c CA -0.715 55.175 56.329 -0.732 0.000 2.154 92 c CB 0.240 42.122 42.510 -1.047 0.000 2.391 92 c HN 1.038 nan 8.230 nan 0.000 0.540 93 A N 2.949 125.392 122.820 -0.628 0.000 2.427 93 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 93 A C -0.406 176.937 177.584 -0.401 0.000 1.036 93 A CA -0.582 51.020 52.037 -0.726 0.000 0.701 93 A CB 0.937 18.988 19.000 -1.582 0.000 1.250 93 A HN 1.030 nan 8.150 nan 0.000 0.412 94 R N 1.956 122.292 120.500 -0.273 0.000 2.340 94 R HA 0.512 4.852 4.340 -0.000 0.000 0.300 94 R C -0.455 175.850 176.300 0.007 0.000 1.069 94 R CA -0.224 55.790 56.100 -0.144 0.000 0.984 94 R CB 0.612 30.721 30.300 -0.318 0.000 1.003 94 R HN 0.801 nan 8.270 nan 0.000 0.459 95 R N 2.404 122.959 120.500 0.092 0.000 2.575 95 R HA 0.279 4.619 4.340 -0.000 0.000 0.293 95 R C -1.146 175.146 176.300 -0.014 0.000 0.983 95 R CA -0.463 55.633 56.100 -0.006 0.000 0.887 95 R CB 1.568 31.776 30.300 -0.154 0.000 1.184 95 R HN 0.891 nan 8.270 nan 0.000 0.445 101 D N -0.256 120.148 120.400 0.007 0.000 2.289 101 D HA 0.099 4.739 4.640 -0.000 0.000 0.207 101 D C 0.332 176.660 176.300 0.047 0.000 0.966 101 D CA 0.748 54.768 54.000 0.033 0.000 0.868 101 D CB 0.654 41.441 40.800 -0.023 0.000 0.943 101 D HN 0.139 nan 8.370 nan 0.000 0.514 102 V N 0.369 120.258 119.914 -0.042 0.000 2.577 102 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 102 V C -1.363 174.700 176.094 -0.052 0.000 1.042 102 V CA -0.979 61.318 62.300 -0.005 0.000 0.872 102 V CB 1.869 33.620 31.823 -0.119 0.000 0.998 102 V HN 0.023 nan 8.190 nan 0.000 0.423 103 W N 1.848 123.096 121.300 -0.086 0.000 2.666 103 W HA 0.744 5.404 4.660 -0.000 0.000 0.334 103 W C 0.683 177.207 176.519 0.008 0.000 1.051 103 W CA -0.480 56.800 57.345 -0.109 0.000 1.224 103 W CB 1.808 31.134 29.460 -0.223 0.000 1.405 103 W HN 0.787 nan 8.180 nan 0.000 0.513 104 G N 0.159 109.132 108.800 0.288 0.000 2.606 104 G HA2 0.301 4.260 3.960 -0.000 0.000 0.252 104 G HA3 0.301 4.260 3.960 -0.000 0.000 0.252 104 G C 0.964 176.085 174.900 0.370 0.000 1.206 104 G CA 0.142 45.386 45.100 0.241 0.000 0.861 104 G HN 0.596 nan 8.290 nan 0.000 0.561 105 T N -1.413 113.266 114.554 0.208 0.000 2.778 105 T HA 0.211 4.561 4.350 -0.000 0.000 0.269 105 T C 1.411 176.178 174.700 0.112 0.000 1.050 105 T CA 1.216 63.416 62.100 0.165 0.000 1.137 105 T CB -0.684 68.234 68.868 0.083 0.000 0.860 105 T HN 2.345 nan 8.240 nan 0.000 0.468 106 G N -0.214 108.564 108.800 -0.035 0.000 2.788 106 G HA2 0.172 4.132 3.960 -0.000 0.000 0.686 106 G HA3 0.172 4.132 3.960 -0.000 0.000 0.686 106 G C -0.609 174.187 174.900 -0.173 0.000 1.147 106 G CA -0.572 44.277 45.100 -0.419 0.000 0.755 106 G HN 0.567 nan 8.290 nan 0.000 0.634 107 T N 2.434 116.908 114.554 -0.133 0.000 2.864 107 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 107 T C 0.370 175.086 174.700 0.026 0.000 1.011 107 T CA -0.197 61.899 62.100 -0.007 0.000 0.975 107 T CB 1.465 70.376 68.868 0.072 0.000 0.962 107 T HN 0.781 nan 8.240 nan 0.000 0.448 108 T N 2.936 117.492 114.554 0.004 0.000 2.869 108 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 108 T C 0.114 174.863 174.700 0.082 0.000 0.987 108 T CA -0.415 61.708 62.100 0.038 0.000 1.109 108 T CB 0.906 69.768 68.868 -0.010 0.000 0.932 108 T HN 0.300 nan 8.240 nan 0.000 0.518 109 V N 3.313 123.319 119.914 0.152 0.000 2.495 109 V HA 0.486 4.605 4.120 -0.000 0.000 0.298 109 V C 0.037 176.202 176.094 0.117 0.000 1.031 109 V CA -0.674 61.706 62.300 0.133 0.000 0.871 109 V CB 2.225 34.161 31.823 0.189 0.000 0.988 109 V HN 0.997 nan 8.190 nan 0.000 0.432 110 T N 4.270 118.869 114.554 0.075 0.000 2.815 110 T HA 0.492 4.842 4.350 -0.000 0.000 0.289 110 T C -0.413 174.347 174.700 0.100 0.000 1.000 110 T CA -0.341 61.807 62.100 0.081 0.000 0.958 110 T CB 1.399 70.283 68.868 0.027 0.000 0.944 110 T HN 0.318 nan 8.240 nan 0.000 0.442 111 V N 3.174 123.162 119.914 0.123 0.000 2.439 111 V HA 0.793 4.913 4.120 -0.000 0.000 0.282 111 V C 0.242 176.423 176.094 0.145 0.000 1.039 111 V CA -0.324 62.044 62.300 0.113 0.000 0.913 111 V CB 1.442 33.326 31.823 0.102 0.000 0.983 111 V HN 0.935 nan 8.190 nan 0.000 0.460 112 S N 2.442 118.233 115.700 0.151 0.000 2.560 112 S HA 0.258 4.728 4.470 -0.000 0.000 0.283 112 S C 0.318 174.998 174.600 0.135 0.000 1.141 112 S CA 0.000 58.311 58.200 0.185 0.000 0.902 112 S CB 1.756 65.181 63.200 0.376 0.000 1.104 112 S HN 0.901 nan 8.310 nan 0.000 0.454 113 S N 2.381 118.126 115.700 0.074 0.000 2.634 113 S HA 0.499 4.968 4.470 -0.000 0.000 0.221 113 S C 0.765 175.373 174.600 0.013 0.000 0.952 113 S CA 0.092 58.318 58.200 0.043 0.000 0.930 113 S CB -0.004 63.208 63.200 0.019 0.000 0.780 113 S HN 1.092 nan 8.310 nan 0.000 0.498 114 A N 1.802 124.614 122.820 -0.014 0.000 2.371 114 A HA 0.467 4.787 4.320 -0.000 0.000 0.257 114 A C 0.241 177.829 177.584 0.006 0.000 1.089 114 A CA -0.517 51.425 52.037 -0.160 0.000 0.794 114 A CB 0.350 18.956 19.000 -0.656 0.000 1.029 114 A HN 0.405 nan 8.150 nan 0.000 0.488 115 K N 1.005 121.412 120.400 0.010 0.000 2.249 115 K HA 0.270 4.590 4.320 -0.000 0.000 0.280 115 K C 0.446 177.192 176.600 0.244 0.000 1.033 115 K CA -0.025 56.331 56.287 0.116 0.000 0.946 115 K CB 0.960 33.499 32.500 0.066 0.000 1.005 115 K HN 0.808 nan 8.250 nan 0.000 0.469 116 T N 1.358 116.072 114.554 0.266 0.000 2.902 116 T HA 0.035 4.384 4.350 -0.000 0.000 0.301 116 T C -0.297 174.562 174.700 0.265 0.000 1.012 116 T CA 0.094 62.381 62.100 0.311 0.000 1.151 116 T CB 0.126 69.103 68.868 0.181 0.000 0.946 116 T HN 0.442 nan 8.240 nan 0.000 0.542 117 T N 8.475 123.230 114.554 0.335 0.000 2.890 117 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 117 T C -2.727 172.116 174.700 0.239 0.000 0.993 117 T CA -1.031 61.213 62.100 0.240 0.000 0.979 117 T CB 1.832 70.828 68.868 0.212 0.000 0.967 117 T HN 0.560 nan 8.240 nan 0.000 0.441 118 P HA 0.237 nan 4.420 nan 0.000 0.271 118 P C -2.530 174.800 177.300 0.050 0.000 1.216 118 P CA -1.480 61.703 63.100 0.139 0.000 0.776 118 P CB -0.199 31.566 31.700 0.109 0.000 0.881 119 P HA 0.046 nan 4.420 nan 0.000 0.269 119 P C -0.531 176.718 177.300 -0.084 0.000 1.215 119 P CA 0.124 63.208 63.100 -0.027 0.000 0.780 119 P CB 0.433 32.063 31.700 -0.118 0.000 0.898 120 S N 0.524 116.138 115.700 -0.143 0.000 2.437 120 S HA 0.421 4.891 4.470 -0.000 0.000 0.305 120 S C 0.151 174.388 174.600 -0.605 0.000 1.109 120 S CA -0.716 57.266 58.200 -0.362 0.000 1.099 120 S CB 0.997 63.984 63.200 -0.354 0.000 1.004 120 S HN 0.470 nan 8.310 nan 0.000 0.475 121 V N 1.932 121.510 119.914 -0.560 0.000 2.459 121 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 121 V C -1.840 174.005 176.094 -0.415 0.000 1.029 121 V CA -0.686 61.364 62.300 -0.418 0.000 0.874 121 V CB 0.730 32.430 31.823 -0.205 0.000 0.985 121 V HN 0.738 nan 8.190 nan 0.000 0.438 122 Y N 5.763 126.081 120.300 0.030 0.000 2.364 122 Y HA 0.680 5.230 4.550 -0.000 0.000 0.340 122 Y C -2.331 173.602 175.900 0.055 0.000 0.975 122 Y CA -2.992 55.132 58.100 0.039 0.000 1.089 122 Y CB 2.182 40.669 38.460 0.045 0.000 1.192 122 Y HN 0.539 nan 8.280 nan 0.000 0.454 123 P HA 0.197 nan 4.420 nan 0.000 0.276 123 P C -0.904 176.494 177.300 0.162 0.000 1.230 123 P CA 0.010 63.214 63.100 0.172 0.000 0.776 123 P CB 1.349 33.131 31.700 0.135 0.000 0.888 124 L N 2.771 124.097 121.223 0.172 0.000 2.337 124 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 124 L C 0.595 177.535 176.870 0.116 0.000 1.018 124 L CA -0.739 54.181 54.840 0.133 0.000 0.876 124 L CB 1.338 43.483 42.059 0.143 0.000 1.236 124 L HN 0.367 nan 8.230 nan 0.000 0.436 125 A N 4.218 127.089 122.820 0.086 0.000 2.282 125 A HA 0.874 5.194 4.320 -0.000 0.000 0.319 125 A C -2.417 175.195 177.584 0.046 0.000 1.121 125 A CA -1.336 50.741 52.037 0.066 0.000 0.836 125 A CB 0.266 19.301 19.000 0.059 0.000 1.146 125 A HN 0.443 nan 8.150 nan 0.000 0.494 126 P HA 0.560 nan 4.420 nan 0.000 0.280 126 P C 0.138 177.451 177.300 0.020 0.000 1.244 126 P CA 0.300 63.414 63.100 0.024 0.000 0.784 126 P CB 1.325 33.035 31.700 0.017 0.000 0.913 135 M N 1.550 121.141 119.600 -0.014 0.000 2.518 135 M HA 0.776 5.256 4.480 -0.000 0.000 0.300 135 M C -1.449 174.838 176.300 -0.022 0.000 1.175 135 M CA -0.659 54.628 55.300 -0.022 0.000 0.890 135 M CB 1.644 34.231 32.600 -0.022 0.000 1.710 135 M HN 0.643 nan 8.290 nan 0.000 0.453 136 V N 0.571 120.466 119.914 -0.032 0.000 2.709 136 V HA 0.659 4.779 4.120 -0.000 0.000 0.308 136 V C -0.257 175.808 176.094 -0.048 0.000 1.062 136 V CA -0.664 61.618 62.300 -0.029 0.000 0.901 136 V CB 2.052 33.859 31.823 -0.027 0.000 1.003 136 V HN 0.879 nan 8.190 nan 0.000 0.425 137 T N 5.711 120.244 114.554 -0.035 0.000 2.779 137 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 137 T C -0.453 174.224 174.700 -0.038 0.000 0.987 137 T CA -0.222 61.850 62.100 -0.047 0.000 0.966 137 T CB 0.830 69.696 68.868 -0.004 0.000 0.933 137 T HN 0.419 nan 8.240 nan 0.000 0.442 138 L N 2.089 123.255 121.223 -0.095 0.000 2.333 138 L HA 0.912 5.252 4.340 -0.000 0.000 0.269 138 L C 0.635 177.500 176.870 -0.008 0.000 1.010 138 L CA -0.854 53.953 54.840 -0.054 0.000 0.818 138 L CB 2.095 44.091 42.059 -0.106 0.000 1.306 138 L HN 0.760 nan 8.230 nan 0.000 0.430 139 G N -0.364 108.547 108.800 0.186 0.000 2.733 139 G HA2 0.606 4.566 3.960 -0.000 0.000 0.288 139 G HA3 0.606 4.566 3.960 -0.000 0.000 0.288 139 G C -2.134 173.044 174.900 0.463 0.000 1.373 139 G CA -0.382 44.924 45.100 0.343 0.000 0.895 139 G HN 0.596 nan 8.290 nan 0.000 0.479 140 c N 0.381 119.230 118.600 0.416 0.000 2.551 140 c HA 0.662 5.232 4.570 -0.000 0.000 0.332 140 c C -0.831 173.378 174.090 0.199 0.000 1.139 140 c CA -0.705 55.760 56.329 0.226 0.000 1.328 140 c CB 0.328 42.851 42.510 0.022 0.000 1.903 140 c HN 0.802 nan 8.230 nan 0.000 0.459 141 L N 6.892 128.230 121.223 0.193 0.000 2.287 141 L HA 0.801 5.141 4.340 -0.000 0.000 0.287 141 L C -0.805 176.157 176.870 0.154 0.000 1.022 141 L CA 0.133 55.095 54.840 0.204 0.000 0.814 141 L CB 1.448 43.655 42.059 0.246 0.000 1.217 141 L HN 0.458 nan 8.230 nan 0.000 0.420 142 V N 5.489 125.483 119.914 0.133 0.000 2.357 142 V HA 0.506 4.626 4.120 -0.000 0.000 0.284 142 V C -0.089 176.106 176.094 0.170 0.000 1.018 142 V CA -0.641 61.705 62.300 0.077 0.000 0.841 142 V CB 1.103 32.952 31.823 0.042 0.000 0.991 142 V HN 0.757 nan 8.190 nan 0.000 0.437 143 K N 2.926 123.394 120.400 0.113 0.000 2.324 143 K HA 0.634 4.954 4.320 -0.000 0.000 0.253 143 K C 0.503 177.174 176.600 0.118 0.000 0.932 143 K CA 0.020 56.395 56.287 0.147 0.000 0.799 143 K CB 1.766 34.394 32.500 0.213 0.000 1.154 143 K HN 0.988 nan 8.250 nan 0.000 0.425 144 G N 3.498 112.341 108.800 0.073 0.000 2.326 144 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.286 144 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.286 144 G C -0.834 174.110 174.900 0.073 0.000 1.096 144 G CA 0.737 45.859 45.100 0.037 0.000 1.003 144 G HN 0.594 nan 8.290 nan 0.000 0.503 145 Y N -1.814 118.516 120.300 0.050 0.000 2.567 145 Y HA 0.897 5.447 4.550 -0.000 0.000 0.333 145 Y C -0.393 175.633 175.900 0.209 0.000 1.106 145 Y CA -3.063 55.024 58.100 -0.021 0.000 1.157 145 Y CB 1.519 39.770 38.460 -0.349 0.000 1.277 145 Y HN 0.505 nan 8.280 nan 0.000 0.490 146 F N 3.078 123.154 119.950 0.210 0.000 2.650 146 F HA 0.648 5.175 4.527 -0.000 0.000 0.310 146 F C -2.979 173.063 175.800 0.402 0.000 1.112 146 F CA -2.265 55.915 58.000 0.301 0.000 0.986 146 F CB 2.349 41.462 39.000 0.189 0.000 1.285 146 F HN 0.448 nan 8.300 nan 0.000 0.440 147 P HA 0.206 nan 4.420 nan 0.000 0.312 147 P C -1.081 176.144 177.300 -0.124 0.000 1.308 147 P CA -0.182 62.384 63.100 -0.889 0.000 0.743 147 P CB 1.073 32.124 31.700 -1.082 0.000 1.364 148 E N 0.146 120.122 120.200 -0.374 0.000 2.313 148 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 148 E C -1.740 174.780 176.600 -0.134 0.000 1.038 148 E CA -1.360 54.904 56.400 -0.228 0.000 0.863 148 E CB 0.401 29.830 29.700 -0.452 0.000 1.060 148 E HN 0.421 nan 8.360 nan 0.000 0.402 149 P HA 0.343 nan 4.420 nan 0.000 0.284 149 P C -0.931 176.332 177.300 -0.062 0.000 1.287 149 P CA -0.569 62.488 63.100 -0.072 0.000 0.824 149 P CB 1.410 33.065 31.700 -0.074 0.000 1.180 150 V N -0.349 119.468 119.914 -0.161 0.000 2.760 150 V HA 0.397 4.517 4.120 -0.000 0.000 0.309 150 V C -0.624 175.368 176.094 -0.170 0.000 1.077 150 V CA -0.259 61.883 62.300 -0.263 0.000 0.910 150 V CB 2.409 33.805 31.823 -0.711 0.000 1.008 150 V HN 0.645 nan 8.190 nan 0.000 0.424 151 T N 4.937 119.406 114.554 -0.142 0.000 2.797 151 T HA 0.667 5.017 4.350 -0.000 0.000 0.279 151 T C -0.730 173.888 174.700 -0.137 0.000 0.991 151 T CA -0.314 61.719 62.100 -0.112 0.000 0.979 151 T CB 1.531 70.347 68.868 -0.087 0.000 0.943 151 T HN 0.453 nan 8.240 nan 0.000 0.444 152 V N 3.805 123.642 119.914 -0.128 0.000 2.555 152 V HA 0.805 4.925 4.120 -0.000 0.000 0.302 152 V C 0.362 176.353 176.094 -0.172 0.000 1.038 152 V CA -0.807 61.382 62.300 -0.185 0.000 0.887 152 V CB 1.747 33.474 31.823 -0.159 0.000 0.991 152 V HN 1.126 nan 8.190 nan 0.000 0.434 153 T N -0.329 114.068 114.554 -0.261 0.000 2.838 153 T HA 0.721 5.071 4.350 -0.000 0.000 0.292 153 T C -1.627 172.839 174.700 -0.391 0.000 1.113 153 T CA -0.783 61.216 62.100 -0.169 0.000 1.008 153 T CB 1.877 70.701 68.868 -0.074 0.000 1.259 153 T HN 0.483 nan 8.240 nan 0.000 0.520 154 W N 0.944 122.231 121.300 -0.023 0.000 2.619 154 W HA 0.554 5.214 4.660 -0.000 0.000 0.327 154 W C -0.317 176.192 176.519 -0.016 0.000 1.027 154 W CA -0.405 56.930 57.345 -0.017 0.000 1.233 154 W CB 1.107 30.555 29.460 -0.020 0.000 1.370 154 W HN 0.814 nan 8.180 nan 0.000 0.453 155 N N 2.161 120.956 118.700 0.158 0.000 2.705 155 N HA -0.226 4.514 4.740 -0.000 0.000 0.255 155 N C 0.146 175.685 175.510 0.048 0.000 1.008 155 N CA 1.588 54.693 53.050 0.093 0.000 0.742 155 N CB -1.622 36.931 38.487 0.111 0.000 0.906 155 N HN 0.514 nan 8.380 nan 0.000 0.541 156 S N -1.854 113.852 115.700 0.010 0.000 3.486 156 S HA -0.154 4.315 4.470 -0.000 0.000 0.371 156 S C 1.476 176.082 174.600 0.009 0.000 1.001 156 S CA 1.977 60.172 58.200 -0.008 0.000 1.164 156 S CB -1.474 61.721 63.200 -0.009 0.000 0.911 156 S HN 1.520 nan 8.310 nan 0.000 0.472 157 G N -0.363 108.456 108.800 0.031 0.000 2.225 157 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.254 157 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.254 157 G C 0.804 175.730 174.900 0.043 0.000 0.988 157 G CA 0.651 45.774 45.100 0.038 0.000 0.625 157 G HN 1.640 nan 8.290 nan 0.000 0.527 158 S N -0.974 114.751 115.700 0.043 0.000 2.607 158 S HA 0.479 4.949 4.470 -0.000 0.000 0.224 158 S C 0.657 175.281 174.600 0.041 0.000 0.969 158 S CA 0.970 59.191 58.200 0.034 0.000 0.927 158 S CB 0.437 63.654 63.200 0.027 0.000 0.772 158 S HN 0.926 nan 8.310 nan 0.000 0.533 159 L N 2.508 123.772 121.223 0.068 0.000 2.433 159 L HA 0.504 4.844 4.340 -0.000 0.000 0.256 159 L C 0.760 177.669 176.870 0.064 0.000 1.063 159 L CA -0.195 54.680 54.840 0.057 0.000 0.922 159 L CB 0.803 42.917 42.059 0.091 0.000 1.238 159 L HN 0.238 nan 8.230 nan 0.000 0.466 160 S N -0.409 115.305 115.700 0.023 0.000 2.412 160 S HA 0.163 4.633 4.470 -0.000 0.000 0.223 160 S C 0.923 175.501 174.600 -0.037 0.000 1.048 160 S CA 0.011 58.217 58.200 0.010 0.000 0.954 160 S CB -0.181 63.022 63.200 0.006 0.000 0.840 160 S HN 0.509 nan 8.310 nan 0.000 0.503 161 S N 1.072 116.739 115.700 -0.055 0.000 2.573 161 S HA 0.473 4.943 4.470 -0.000 0.000 0.277 161 S C 1.356 175.868 174.600 -0.146 0.000 1.346 161 S CA 0.312 58.460 58.200 -0.087 0.000 1.034 161 S CB 0.291 63.452 63.200 -0.065 0.000 0.879 161 S HN 1.091 nan 8.310 nan 0.000 0.528 162 G N 0.423 109.114 108.800 -0.182 0.000 2.155 162 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 162 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 162 G C 0.052 174.712 174.900 -0.400 0.000 0.983 162 G CA 0.236 45.183 45.100 -0.254 0.000 0.676 162 G HN 0.656 nan 8.290 nan 0.000 0.528 163 V N 1.804 121.485 119.914 -0.388 0.000 2.617 163 V HA 0.724 4.843 4.120 -0.000 0.000 0.298 163 V C 0.099 175.924 176.094 -0.447 0.000 1.048 163 V CA -0.705 61.384 62.300 -0.352 0.000 0.964 163 V CB 1.681 33.426 31.823 -0.131 0.000 1.004 163 V HN 0.400 nan 8.190 nan 0.000 0.466 164 H N 1.344 120.351 119.070 -0.105 0.000 3.042 164 H HA 0.362 4.918 4.556 -0.000 0.000 0.345 164 H C -0.956 174.156 175.328 -0.359 0.000 1.052 164 H CA -0.527 55.356 56.048 -0.274 0.000 1.311 164 H CB 2.089 31.575 29.762 -0.461 0.000 1.810 164 H HN 0.537 nan 8.280 nan 0.000 0.505 165 T N 3.960 118.371 114.554 -0.239 0.000 2.779 165 T HA 0.389 4.739 4.350 -0.000 0.000 0.280 165 T C 0.145 174.625 174.700 -0.367 0.000 0.987 165 T CA -0.545 61.451 62.100 -0.173 0.000 0.966 165 T CB 0.456 69.315 68.868 -0.015 0.000 0.933 165 T HN 0.158 nan 8.240 nan 0.000 0.442 166 F N 4.115 124.136 119.950 0.118 0.000 2.375 166 F HA 0.389 4.916 4.527 -0.000 0.000 0.333 166 F C -1.461 174.391 175.800 0.087 0.000 1.104 166 F CA -2.415 55.637 58.000 0.086 0.000 1.149 166 F CB 0.229 39.274 39.000 0.075 0.000 1.190 166 F HN 0.333 nan 8.300 nan 0.000 0.533 167 P HA 0.004 nan 4.420 nan 0.000 0.264 167 P C -0.758 176.657 177.300 0.192 0.000 1.179 167 P CA -0.183 63.013 63.100 0.160 0.000 0.763 167 P CB 0.340 32.120 31.700 0.133 0.000 0.806 168 A N 3.353 126.283 122.820 0.184 0.000 2.531 168 A HA 0.261 4.580 4.320 -0.000 0.000 0.236 168 A C 0.241 177.973 177.584 0.246 0.000 1.062 168 A CA -0.090 52.090 52.037 0.238 0.000 0.760 168 A CB -0.112 19.040 19.000 0.254 0.000 0.995 168 A HN 0.409 nan 8.150 nan 0.000 0.501 169 V N 3.073 123.108 119.914 0.202 0.000 2.667 169 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 169 V C -0.235 175.885 176.094 0.043 0.000 1.048 169 V CA -0.672 61.703 62.300 0.126 0.000 0.928 169 V CB 1.629 33.493 31.823 0.068 0.000 1.004 169 V HN 0.833 nan 8.190 nan 0.000 0.444 170 L N 4.490 125.667 121.223 -0.076 0.000 2.289 170 L HA 0.643 4.983 4.340 -0.000 0.000 0.285 170 L C -0.333 176.417 176.870 -0.201 0.000 1.049 170 L CA 0.276 54.904 54.840 -0.353 0.000 0.804 170 L CB 1.266 43.095 42.059 -0.383 0.000 1.195 170 L HN 0.890 nan 8.230 nan 0.000 0.428 171 Q N 3.481 123.158 119.800 -0.206 0.000 2.331 171 Q HA 0.730 5.070 4.340 -0.000 0.000 0.249 171 Q C -0.574 175.347 176.000 -0.132 0.000 0.913 171 Q CA -0.426 55.302 55.803 -0.125 0.000 0.874 171 Q CB 1.362 30.056 28.738 -0.074 0.000 1.384 171 Q HN 0.714 nan 8.270 nan 0.000 0.427 172 S N 1.537 117.165 115.700 -0.120 0.000 3.864 172 S HA -0.234 4.236 4.470 -0.000 0.000 0.633 172 S C 0.366 174.867 174.600 -0.165 0.000 2.048 172 S CA 0.567 58.698 58.200 -0.115 0.000 2.651 172 S CB -1.435 61.707 63.200 -0.096 0.000 0.315 172 S HN 1.035 nan 8.310 nan 0.000 1.413 173 D N 0.993 121.289 120.400 -0.175 0.000 2.363 173 D HA 0.250 4.890 4.640 -0.000 0.000 0.220 173 D C 0.315 176.469 176.300 -0.243 0.000 0.994 173 D CA 0.696 54.549 54.000 -0.244 0.000 0.890 173 D CB -0.095 40.550 40.800 -0.259 0.000 0.906 173 D HN 0.382 nan 8.370 nan 0.000 0.530 174 L N 0.087 121.180 121.223 -0.218 0.000 2.330 174 L HA 0.414 4.754 4.340 -0.000 0.000 0.271 174 L C -0.648 175.997 176.870 -0.376 0.000 1.013 174 L CA -1.240 53.490 54.840 -0.183 0.000 0.816 174 L CB 1.343 43.348 42.059 -0.089 0.000 1.287 174 L HN -0.104 nan 8.230 nan 0.000 0.435 175 Y N -0.368 119.722 120.300 -0.349 0.000 2.453 175 Y HA 0.563 5.113 4.550 -0.000 0.000 0.326 175 Y C 0.311 175.933 175.900 -0.463 0.000 1.186 175 Y CA -0.429 57.364 58.100 -0.511 0.000 1.200 175 Y CB 2.068 39.976 38.460 -0.919 0.000 1.247 175 Y HN 0.414 nan 8.280 nan 0.000 0.482 176 T N 3.615 118.156 114.554 -0.021 0.000 2.909 176 T HA 0.713 5.063 4.350 -0.000 0.000 0.299 176 T C -1.603 173.224 174.700 0.213 0.000 1.073 176 T CA -0.721 61.446 62.100 0.111 0.000 0.999 176 T CB 1.542 70.463 68.868 0.088 0.000 1.098 176 T HN 0.496 nan 8.240 nan 0.000 0.477 177 L N -0.520 120.863 121.223 0.267 0.000 2.622 177 L HA 0.962 5.302 4.340 -0.000 0.000 0.258 177 L C -0.721 176.294 176.870 0.243 0.000 0.996 177 L CA -0.907 54.088 54.840 0.258 0.000 0.858 177 L CB 1.563 43.782 42.059 0.267 0.000 1.449 177 L HN 0.646 nan 8.230 nan 0.000 0.411 178 S N -0.014 115.865 115.700 0.299 0.000 2.607 178 S HA 0.916 5.386 4.470 -0.000 0.000 0.303 178 S C -0.459 174.372 174.600 0.385 0.000 1.086 178 S CA -0.610 57.786 58.200 0.327 0.000 0.995 178 S CB 1.626 65.019 63.200 0.322 0.000 1.084 178 S HN 1.006 nan 8.310 nan 0.000 0.507 179 S N 0.656 116.576 115.700 0.367 0.000 2.548 179 S HA 0.823 5.293 4.470 -0.000 0.000 0.286 179 S C -0.911 173.985 174.600 0.494 0.000 1.098 179 S CA -0.541 57.896 58.200 0.396 0.000 0.930 179 S CB 1.246 64.673 63.200 0.379 0.000 1.070 179 S HN 1.191 nan 8.310 nan 0.000 0.480 180 S N 1.907 117.811 115.700 0.340 0.000 2.570 180 S HA 0.849 5.319 4.470 -0.000 0.000 0.286 180 S C -1.196 173.252 174.600 -0.253 0.000 1.099 180 S CA -0.763 57.519 58.200 0.136 0.000 0.913 180 S CB 1.550 64.891 63.200 0.236 0.000 1.085 180 S HN 0.963 nan 8.310 nan 0.000 0.480 181 V N 1.554 121.131 119.914 -0.562 0.000 2.686 181 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 181 V C -1.081 174.771 176.094 -0.402 0.000 1.065 181 V CA -0.125 61.757 62.300 -0.697 0.000 0.894 181 V CB 2.213 33.180 31.823 -1.427 0.000 1.004 181 V HN 1.138 nan 8.190 nan 0.000 0.424 182 T N 5.861 120.249 114.554 -0.276 0.000 2.771 182 T HA 0.689 5.038 4.350 -0.000 0.000 0.281 182 T C -0.598 174.009 174.700 -0.155 0.000 0.982 182 T CA -0.268 61.731 62.100 -0.168 0.000 0.978 182 T CB 1.463 70.269 68.868 -0.103 0.000 0.930 182 T HN 0.529 nan 8.240 nan 0.000 0.447 183 V N 4.907 124.747 119.914 -0.123 0.000 3.074 183 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 183 V C -2.383 173.676 176.094 -0.059 0.000 1.117 183 V CA -2.719 59.525 62.300 -0.093 0.000 1.014 183 V CB 2.579 34.340 31.823 -0.103 0.000 1.057 183 V HN 0.624 nan 8.190 nan 0.000 0.438 184 P HA 0.145 nan 4.420 nan 0.000 0.267 184 P C 0.514 177.800 177.300 -0.022 0.000 1.205 184 P CA 0.297 63.380 63.100 -0.028 0.000 0.765 184 P CB 0.651 32.337 31.700 -0.023 0.000 0.828 185 S N 2.068 117.758 115.700 -0.017 0.000 2.365 185 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 185 S C 1.864 176.459 174.600 -0.008 0.000 1.039 185 S CA 2.115 60.307 58.200 -0.012 0.000 1.033 185 S CB -1.072 62.123 63.200 -0.009 0.000 0.887 185 S HN 0.668 nan 8.310 nan 0.000 0.447 186 S N 2.145 117.840 115.700 -0.007 0.000 2.442 186 S HA 0.020 4.489 4.470 -0.000 0.000 0.236 186 S C -0.799 173.799 174.600 -0.003 0.000 1.007 186 S CA 0.633 58.830 58.200 -0.004 0.000 0.965 186 S CB -1.682 61.516 63.200 -0.004 0.000 0.773 186 S HN 0.327 nan 8.310 nan 0.000 0.504 187 P HA -0.033 nan 4.420 nan 0.000 0.214 187 P C 0.860 178.159 177.300 -0.001 0.000 1.163 187 P CA 1.035 64.132 63.100 -0.005 0.000 0.883 187 P CB 0.109 31.803 31.700 -0.011 0.000 0.788 188 R N 0.069 120.567 120.500 -0.004 0.000 2.368 188 R HA 0.181 4.521 4.340 -0.000 0.000 0.302 188 R C -1.847 174.457 176.300 0.007 0.000 1.002 188 R CA -1.940 54.162 56.100 0.004 0.000 0.929 188 R CB 0.136 30.435 30.300 -0.001 0.000 1.073 188 R HN 0.083 nan 8.270 nan 0.000 0.464 189 P HA 0.087 nan 4.420 nan 0.000 0.257 189 P C 0.303 177.613 177.300 0.017 0.000 1.325 189 P CA 0.111 63.222 63.100 0.018 0.000 0.850 189 P CB 0.495 32.208 31.700 0.022 0.000 1.324 190 S N 0.569 116.276 115.700 0.012 0.000 2.353 190 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 190 S C 0.905 175.513 174.600 0.014 0.000 1.035 190 S CA 1.145 59.352 58.200 0.011 0.000 1.025 190 S CB -0.674 62.530 63.200 0.008 0.000 0.902 190 S HN 0.345 nan 8.310 nan 0.000 0.440 191 E N 1.970 122.179 120.200 0.014 0.000 2.055 191 E HA 0.288 4.637 4.350 -0.000 0.000 0.274 191 E C -0.954 175.662 176.600 0.026 0.000 0.949 191 E CA -0.297 56.114 56.400 0.017 0.000 0.775 191 E CB 0.926 30.633 29.700 0.011 0.000 1.097 191 E HN 0.132 nan 8.360 nan 0.000 0.404 192 T N 2.044 116.618 114.554 0.033 0.000 2.905 192 T HA 0.007 4.357 4.350 -0.000 0.000 0.299 192 T C 0.090 174.832 174.700 0.070 0.000 1.024 192 T CA 0.054 62.182 62.100 0.048 0.000 1.151 192 T CB 0.293 69.187 68.868 0.044 0.000 0.987 192 T HN 0.077 nan 8.240 nan 0.000 0.535 193 V N 4.740 124.712 119.914 0.096 0.000 2.384 193 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 193 V C 0.348 176.575 176.094 0.221 0.000 1.020 193 V CA -0.654 61.745 62.300 0.166 0.000 0.850 193 V CB 1.781 33.685 31.823 0.136 0.000 0.987 193 V HN 0.982 nan 8.190 nan 0.000 0.436 194 T N 3.504 118.197 114.554 0.231 0.000 2.861 194 T HA 0.312 4.662 4.350 -0.000 0.000 0.287 194 T C -0.523 174.185 174.700 0.013 0.000 1.003 194 T CA -0.346 61.824 62.100 0.117 0.000 0.977 194 T CB 1.560 70.451 68.868 0.039 0.000 0.996 194 T HN 0.815 nan 8.240 nan 0.000 0.448 195 c N 4.126 122.568 118.600 -0.264 0.000 2.369 195 c HA 0.620 5.190 4.570 -0.000 0.000 0.358 195 c C -0.206 173.611 174.090 -0.454 0.000 1.274 195 c CA -0.575 55.268 56.329 -0.810 0.000 1.935 195 c CB -1.434 40.552 42.510 -0.874 0.000 2.431 195 c HN 0.948 nan 8.230 nan 0.000 0.545 196 N N 3.342 121.783 118.700 -0.431 0.000 2.314 196 N HA 0.663 5.403 4.740 -0.000 0.000 0.294 196 N C -1.555 173.805 175.510 -0.251 0.000 1.029 196 N CA -0.559 52.339 53.050 -0.252 0.000 0.845 196 N CB 2.068 40.452 38.487 -0.172 0.000 1.321 196 N HN 0.473 nan 8.380 nan 0.000 0.481 197 V N 1.237 121.034 119.914 -0.196 0.000 2.482 197 V HA 0.746 4.866 4.120 -0.000 0.000 0.295 197 V C -0.713 175.298 176.094 -0.138 0.000 1.026 197 V CA -0.705 61.483 62.300 -0.187 0.000 0.856 197 V CB 1.436 33.138 31.823 -0.203 0.000 1.001 197 V HN 0.823 nan 8.190 nan 0.000 0.424 198 A N 3.546 126.292 122.820 -0.123 0.000 2.304 198 A HA 0.706 5.025 4.320 -0.000 0.000 0.323 198 A C -0.588 176.957 177.584 -0.066 0.000 1.195 198 A CA -0.466 51.519 52.037 -0.086 0.000 0.826 198 A CB 0.593 19.544 19.000 -0.082 0.000 1.184 198 A HN 0.992 nan 8.150 nan 0.000 0.496 199 H N 4.710 123.687 119.070 -0.156 0.000 2.792 199 H HA 0.315 4.871 4.556 -0.000 0.000 0.298 199 H C -2.296 172.965 175.328 -0.111 0.000 1.042 199 H CA -2.041 53.901 56.048 -0.177 0.000 1.300 199 H CB 1.864 31.513 29.762 -0.188 0.000 1.431 199 H HN 0.378 nan 8.280 nan 0.000 0.496 200 P HA -0.126 nan 4.420 nan 0.000 0.215 200 P C 1.356 178.468 177.300 -0.313 0.000 1.153 200 P CA 1.747 64.708 63.100 -0.230 0.000 0.853 200 P CB 0.161 31.765 31.700 -0.159 0.000 0.788 201 A N -0.033 122.480 122.820 -0.512 0.000 2.019 201 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 201 A C 2.064 179.464 177.584 -0.307 0.000 1.164 201 A CA 2.075 53.873 52.037 -0.397 0.000 0.644 201 A CB -1.307 17.467 19.000 -0.377 0.000 0.805 201 A HN 0.362 nan 8.150 nan 0.000 0.449 202 S N -2.007 113.461 115.700 -0.387 0.000 2.568 202 S HA 0.282 4.752 4.470 -0.000 0.000 0.232 202 S C 0.483 175.038 174.600 -0.075 0.000 0.975 202 S CA 0.641 58.783 58.200 -0.096 0.000 0.949 202 S CB -0.385 62.879 63.200 0.107 0.000 0.829 202 S HN 0.668 nan 8.310 nan 0.000 0.479 203 S N 1.106 116.736 115.700 -0.116 0.000 3.549 203 S HA -0.131 4.339 4.470 -0.000 0.000 0.366 203 S C 0.058 174.633 174.600 -0.042 0.000 1.012 203 S CA 1.063 59.221 58.200 -0.071 0.000 1.141 203 S CB -2.188 60.982 63.200 -0.050 0.000 0.910 203 S HN 0.800 nan 8.310 nan 0.000 0.471 204 T N 1.418 115.953 114.554 -0.033 0.000 2.863 204 T HA 0.639 4.989 4.350 -0.000 0.000 0.285 204 T C -0.314 174.370 174.700 -0.027 0.000 1.009 204 T CA -0.838 61.255 62.100 -0.011 0.000 0.989 204 T CB 1.681 70.566 68.868 0.027 0.000 1.004 204 T HN 0.154 nan 8.240 nan 0.000 0.455 205 K N 1.645 122.023 120.400 -0.037 0.000 2.578 205 K HA 0.635 4.955 4.320 -0.000 0.000 0.250 205 K C -1.310 175.255 176.600 -0.058 0.000 0.955 205 K CA -0.557 55.698 56.287 -0.054 0.000 0.825 205 K CB 2.108 34.575 32.500 -0.054 0.000 1.151 205 K HN 0.310 nan 8.250 nan 0.000 0.432 206 V N 2.500 122.368 119.914 -0.077 0.000 2.581 206 V HA 0.431 4.551 4.120 -0.000 0.000 0.303 206 V C -0.775 175.261 176.094 -0.097 0.000 1.041 206 V CA -0.780 61.472 62.300 -0.079 0.000 0.907 206 V CB 1.823 33.592 31.823 -0.090 0.000 0.994 206 V HN 0.697 nan 8.190 nan 0.000 0.442 207 D N 3.871 124.223 120.400 -0.079 0.000 2.492 207 D HA 0.416 5.056 4.640 -0.000 0.000 0.248 207 D C -0.586 175.675 176.300 -0.066 0.000 1.101 207 D CA -0.588 53.360 54.000 -0.086 0.000 0.840 207 D CB 2.082 42.845 40.800 -0.061 0.000 1.209 207 D HN 0.249 nan 8.370 nan 0.000 0.524 208 K N 1.831 122.183 120.400 -0.080 0.000 2.425 208 K HA 0.220 4.540 4.320 -0.000 0.000 0.259 208 K C -0.107 176.494 176.600 0.001 0.000 0.978 208 K CA -0.574 55.693 56.287 -0.034 0.000 0.883 208 K CB 2.549 35.027 32.500 -0.036 0.000 1.110 208 K HN 0.311 nan 8.250 nan 0.000 0.436 209 K N 4.581 124.998 120.400 0.029 0.000 2.258 209 K HA 0.194 4.514 4.320 -0.000 0.000 0.284 209 K C -0.065 176.586 176.600 0.085 0.000 1.051 209 K CA -0.575 55.748 56.287 0.060 0.000 0.923 209 K CB 0.576 33.104 32.500 0.046 0.000 1.046 209 K HN 0.353 nan 8.250 nan 0.000 0.474 210 I N 6.251 126.896 120.570 0.125 0.000 2.436 210 I HA 0.041 4.211 4.170 -0.000 0.000 0.289 210 I C 0.351 176.519 176.117 0.086 0.000 1.083 210 I CA -0.324 61.051 61.300 0.124 0.000 1.372 210 I CB 0.272 38.370 38.000 0.165 0.000 1.408 210 I HN 0.379 nan 8.210 nan 0.000 0.516 211 V N 5.540 125.496 119.914 0.069 0.000 2.715 211 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 211 V C -2.561 173.560 176.094 0.045 0.000 1.054 211 V CA -2.476 59.854 62.300 0.051 0.000 0.928 211 V CB 1.381 33.230 31.823 0.043 0.000 1.007 211 V HN 0.506 nan 8.190 nan 0.000 0.437 212 P HA 0.194 nan 4.420 nan 0.000 0.262 212 P C -0.223 177.093 177.300 0.028 0.000 1.182 212 P CA 0.045 63.162 63.100 0.029 0.000 0.761 212 P CB 0.286 32.000 31.700 0.023 0.000 0.795 213 R N 0.000 120.516 120.500 0.026 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.114 56.100 0.023 0.000 0.921 213 R CB 0.000 30.314 30.300 0.023 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535