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 2j8o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAPHFKEELR NLNVRYQSNA TLVCKVTGHP KPIVKWYRQG KEIIADGLKY DATA SEQUENCE RIQEFKGGYH QLIIASVTDD DATVYQVRAT NQGGSVSGTA SLEVEVPAKI DATA SEQUENCE HLPKTLEGMG AVHALRGEVV SIKIPFSGKP DPVITWQKGQ DLIDNNGHYQ DATA SEQUENCE VIVTRSFTSL VFPNGVERKD AGFYVVCAKN RFGIDQKTVE LDVAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.400 55.300 0.166 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 A N 0.646 123.455 122.820 -0.018 0.000 2.304 2 A HA 0.795 5.115 4.320 -0.000 0.000 0.271 2 A C -2.469 175.075 177.584 -0.065 0.000 1.091 2 A CA -1.183 50.817 52.037 -0.061 0.000 0.812 2 A CB -0.789 18.173 19.000 -0.063 0.000 1.056 2 A HN 0.583 nan 8.150 nan 0.000 0.489 3 P HA 0.045 nan 4.420 nan 0.000 0.261 3 P C -0.591 176.593 177.300 -0.194 0.000 1.183 3 P CA 0.861 63.854 63.100 -0.178 0.000 0.761 3 P CB 0.083 31.630 31.700 -0.256 0.000 0.785 4 H N 3.303 122.197 119.070 -0.294 0.000 2.637 4 H HA 0.333 4.889 4.556 -0.000 0.000 0.363 4 H C -0.745 174.389 175.328 -0.323 0.000 1.131 4 H CA -1.009 54.866 56.048 -0.289 0.000 1.183 4 H CB 0.840 30.530 29.762 -0.120 0.000 1.637 4 H HN 0.200 nan 8.280 nan 0.000 0.531 5 F N 4.744 124.333 119.950 -0.601 0.000 2.464 5 F HA 0.043 4.570 4.527 -0.000 0.000 0.353 5 F C 1.617 177.105 175.800 -0.521 0.000 1.191 5 F CA -0.492 57.240 58.000 -0.446 0.000 1.147 5 F CB 0.682 39.486 39.000 -0.325 0.000 1.294 5 F HN 0.489 nan 8.300 nan 0.000 0.583 6 K N 2.089 122.474 120.400 -0.025 0.000 2.057 6 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 6 K C -0.077 176.566 176.600 0.071 0.000 1.049 6 K CA 1.569 57.910 56.287 0.090 0.000 0.931 6 K CB 0.128 32.675 32.500 0.078 0.000 0.714 6 K HN 0.556 nan 8.250 nan 0.000 0.440 7 E N 0.937 121.181 120.200 0.074 0.000 2.218 7 E HA 0.163 4.513 4.350 -0.000 0.000 0.263 7 E C -0.993 175.638 176.600 0.051 0.000 0.879 7 E CA -0.472 55.973 56.400 0.076 0.000 0.762 7 E CB 1.808 31.575 29.700 0.111 0.000 1.166 7 E HN 0.197 nan 8.360 nan 0.000 0.415 8 E N 2.263 122.449 120.200 -0.023 0.000 2.280 8 E HA 0.316 4.666 4.350 -0.000 0.000 0.261 8 E C 0.013 176.523 176.600 -0.149 0.000 1.088 8 E CA -0.732 55.551 56.400 -0.196 0.000 0.915 8 E CB 1.353 30.936 29.700 -0.197 0.000 1.141 8 E HN 0.290 nan 8.360 nan 0.000 0.433 9 L N 1.721 122.799 121.223 -0.243 0.000 2.485 9 L HA 0.073 4.413 4.340 -0.000 0.000 0.275 9 L C 0.731 177.573 176.870 -0.047 0.000 1.207 9 L CA 0.554 55.339 54.840 -0.093 0.000 0.855 9 L CB -0.029 41.975 42.059 -0.091 0.000 1.114 9 L HN 0.281 nan 8.230 nan 0.000 0.485 10 R N 1.903 122.405 120.500 0.002 0.000 2.664 10 R HA 0.334 4.674 4.340 -0.000 0.000 0.286 10 R C -0.554 175.761 176.300 0.025 0.000 0.967 10 R CA -1.159 54.947 56.100 0.011 0.000 0.933 10 R CB 1.184 31.496 30.300 0.019 0.000 1.146 10 R HN 0.545 nan 8.270 nan 0.000 0.468 11 N N 1.831 120.549 118.700 0.030 0.000 2.374 11 N HA 0.077 4.817 4.740 -0.000 0.000 0.241 11 N C -0.424 175.109 175.510 0.037 0.000 1.262 11 N CA 0.506 53.582 53.050 0.045 0.000 0.880 11 N CB 0.476 38.992 38.487 0.048 0.000 1.105 11 N HN 0.330 nan 8.380 nan 0.000 0.438 12 L N 1.226 122.473 121.223 0.040 0.000 2.370 12 L HA 0.469 4.809 4.340 -0.000 0.000 0.266 12 L C -0.617 176.276 176.870 0.037 0.000 1.002 12 L CA -0.998 53.857 54.840 0.025 0.000 0.818 12 L CB 1.744 43.801 42.059 -0.003 0.000 1.325 12 L HN 0.340 nan 8.230 nan 0.000 0.418 13 N N 1.408 120.126 118.700 0.030 0.000 2.448 13 N HA 0.634 5.374 4.740 -0.000 0.000 0.279 13 N C -1.234 174.271 175.510 -0.009 0.000 1.025 13 N CA -0.359 52.708 53.050 0.029 0.000 0.898 13 N CB 2.422 40.946 38.487 0.061 0.000 1.303 13 N HN 0.202 nan 8.380 nan 0.000 0.495 14 V N 1.223 121.123 119.914 -0.024 0.000 2.823 14 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 14 V C 0.240 176.299 176.094 -0.059 0.000 1.072 14 V CA -0.967 61.309 62.300 -0.040 0.000 0.937 14 V CB 2.169 33.975 31.823 -0.029 0.000 1.013 14 V HN 0.489 nan 8.190 nan 0.000 0.430 15 R N 1.011 121.472 120.500 -0.065 0.000 2.594 15 R HA 0.288 4.628 4.340 -0.000 0.000 0.272 15 R C -0.506 175.810 176.300 0.027 0.000 1.074 15 R CA -0.381 55.690 56.100 -0.049 0.000 1.105 15 R CB 0.065 30.337 30.300 -0.047 0.000 1.008 15 R HN 0.679 nan 8.270 nan 0.000 0.472 16 Y N 3.044 123.301 120.300 -0.071 0.000 2.954 16 Y HA -0.321 4.229 4.550 -0.000 0.000 0.351 16 Y C 0.545 176.422 175.900 -0.037 0.000 1.282 16 Y CA 1.548 59.624 58.100 -0.040 0.000 1.614 16 Y CB -0.140 38.306 38.460 -0.024 0.000 1.183 16 Y HN 0.785 nan 8.280 nan 0.000 0.566 17 Q N 1.388 120.910 119.800 -0.462 0.000 2.385 17 Q HA -0.237 4.103 4.340 -0.000 0.000 0.215 17 Q C 0.061 175.935 176.000 -0.209 0.000 0.671 17 Q CA 0.963 56.507 55.803 -0.432 0.000 1.335 17 Q CB -1.541 26.892 28.738 -0.509 0.000 1.425 17 Q HN 0.648 nan 8.270 nan 0.000 0.781 18 S N 0.975 116.591 115.700 -0.139 0.000 2.645 18 S HA 0.360 4.830 4.470 -0.000 0.000 0.266 18 S C 0.222 174.764 174.600 -0.096 0.000 1.258 18 S CA -0.811 57.331 58.200 -0.096 0.000 0.990 18 S CB 0.619 63.779 63.200 -0.067 0.000 0.967 18 S HN 0.178 nan 8.310 nan 0.000 0.556 19 N N 1.410 120.061 118.700 -0.082 0.000 2.472 19 N HA 0.481 5.221 4.740 -0.000 0.000 0.277 19 N C -0.650 174.816 175.510 -0.074 0.000 1.081 19 N CA -0.235 52.767 53.050 -0.081 0.000 0.973 19 N CB 1.071 39.514 38.487 -0.074 0.000 1.105 19 N HN 0.666 nan 8.380 nan 0.000 0.470 20 A N 1.512 124.281 122.820 -0.085 0.000 2.288 20 A HA 0.593 4.913 4.320 -0.000 0.000 0.320 20 A C -0.212 177.304 177.584 -0.114 0.000 1.217 20 A CA -0.513 51.469 52.037 -0.092 0.000 0.840 20 A CB 0.461 19.399 19.000 -0.104 0.000 1.179 20 A HN 0.492 nan 8.150 nan 0.000 0.504 21 T N 3.429 117.927 114.554 -0.093 0.000 2.791 21 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 21 T C -0.614 174.041 174.700 -0.076 0.000 0.999 21 T CA -0.073 61.973 62.100 -0.090 0.000 0.952 21 T CB 0.371 69.210 68.868 -0.048 0.000 0.938 21 T HN 0.387 nan 8.240 nan 0.000 0.444 22 L N 3.756 124.910 121.223 -0.114 0.000 2.295 22 L HA 0.774 5.114 4.340 -0.000 0.000 0.285 22 L C -0.242 176.705 176.870 0.128 0.000 1.035 22 L CA -0.571 54.259 54.840 -0.017 0.000 0.806 22 L CB 1.714 43.740 42.059 -0.055 0.000 1.214 22 L HN 0.392 nan 8.230 nan 0.000 0.426 23 V N 3.141 123.180 119.914 0.207 0.000 2.841 23 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 23 V C -1.059 175.196 176.094 0.269 0.000 1.090 23 V CA -0.418 62.051 62.300 0.282 0.000 0.930 23 V CB 1.922 33.862 31.823 0.196 0.000 1.014 23 V HN 1.029 nan 8.190 nan 0.000 0.425 24 C N 3.822 123.319 119.300 0.329 0.000 3.241 24 C HA 0.819 5.279 4.460 -0.000 0.000 0.312 24 C C -0.966 174.196 174.990 0.288 0.000 1.350 24 C CA -1.226 57.928 59.018 0.226 0.000 1.415 24 C CB 1.504 29.300 27.740 0.094 0.000 1.770 24 C HN 1.052 nan 8.230 nan 0.000 0.466 25 K N 1.042 121.554 120.400 0.188 0.000 2.324 25 K HA 0.793 5.113 4.320 -0.000 0.000 0.253 25 K C -1.747 174.896 176.600 0.072 0.000 0.932 25 K CA -0.456 55.852 56.287 0.035 0.000 0.799 25 K CB 2.023 34.425 32.500 -0.163 0.000 1.154 25 K HN 0.729 nan 8.250 nan 0.000 0.425 26 V N 3.504 123.437 119.914 0.031 0.000 2.447 26 V HA 0.231 4.351 4.120 -0.000 0.000 0.292 26 V C -0.098 175.984 176.094 -0.021 0.000 1.021 26 V CA -0.878 61.424 62.300 0.002 0.000 0.850 26 V CB 1.430 33.248 31.823 -0.009 0.000 1.005 26 V HN 0.998 nan 8.190 nan 0.000 0.426 27 T N 0.975 115.514 114.554 -0.025 0.000 2.874 27 T HA 0.877 5.227 4.350 -0.000 0.000 0.281 27 T C 0.298 174.990 174.700 -0.013 0.000 0.994 27 T CA -0.112 61.988 62.100 0.000 0.000 1.015 27 T CB 1.795 70.686 68.868 0.039 0.000 1.028 27 T HN 1.759 nan 8.240 nan 0.000 0.523 28 G N 0.749 109.559 108.800 0.017 0.000 2.351 28 G HA2 0.295 4.255 3.960 -0.000 0.000 0.472 28 G HA3 0.295 4.255 3.960 -0.000 0.000 0.472 28 G C -1.142 173.797 174.900 0.066 0.000 1.570 28 G CA -0.833 44.280 45.100 0.021 0.000 0.921 28 G HN 1.372 nan 8.290 nan 0.000 0.674 29 H N 2.369 121.424 119.070 -0.025 0.000 2.587 29 H HA 0.739 5.295 4.556 -0.000 0.000 0.325 29 H C -2.378 172.939 175.328 -0.018 0.000 1.012 29 H CA -1.587 54.451 56.048 -0.017 0.000 1.213 29 H CB 2.218 31.971 29.762 -0.014 0.000 1.431 29 H HN 0.542 nan 8.280 nan 0.000 0.492 30 P HA 0.175 nan 4.420 nan 0.000 0.312 30 P C -0.391 176.909 177.300 0.000 0.000 1.308 30 P CA -0.832 62.270 63.100 0.003 0.000 0.743 30 P CB 1.519 33.214 31.700 -0.008 0.000 1.364 31 K N 0.656 121.069 120.400 0.022 0.000 2.441 31 K HA 0.028 4.348 4.320 -0.000 0.000 0.273 31 K C -1.924 174.679 176.600 0.005 0.000 1.090 31 K CA -0.288 56.016 56.287 0.029 0.000 1.158 31 K CB -0.879 31.648 32.500 0.044 0.000 0.847 31 K HN 0.330 nan 8.250 nan 0.000 0.483 32 P HA 0.158 nan 4.420 nan 0.000 0.280 32 P C -0.330 176.947 177.300 -0.038 0.000 1.244 32 P CA -0.250 62.821 63.100 -0.049 0.000 0.784 32 P CB 0.457 32.101 31.700 -0.093 0.000 0.913 33 I N 2.305 122.847 120.570 -0.047 0.000 2.416 33 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 33 I C 0.090 176.144 176.117 -0.105 0.000 1.051 33 I CA -0.509 60.771 61.300 -0.033 0.000 1.375 33 I CB 0.705 38.700 38.000 -0.008 0.000 1.407 33 I HN -0.007 nan 8.210 nan 0.000 0.516 34 V N 6.903 126.723 119.914 -0.158 0.000 2.398 34 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 34 V C 0.049 176.058 176.094 -0.141 0.000 1.026 34 V CA -0.672 61.446 62.300 -0.305 0.000 0.868 34 V CB 1.489 32.837 31.823 -0.792 0.000 0.982 34 V HN 0.676 nan 8.190 nan 0.000 0.443 35 K N 3.333 123.659 120.400 -0.123 0.000 2.375 35 K HA 0.583 4.903 4.320 -0.000 0.000 0.249 35 K C -1.670 174.931 176.600 0.002 0.000 0.942 35 K CA -0.546 55.756 56.287 0.025 0.000 0.806 35 K CB 2.464 35.056 32.500 0.153 0.000 1.227 35 K HN 0.543 nan 8.250 nan 0.000 0.430 36 W N 1.222 122.521 121.300 -0.002 0.000 2.627 36 W HA 0.459 5.119 4.660 -0.000 0.000 0.339 36 W C -0.803 175.641 176.519 -0.126 0.000 1.058 36 W CA -0.271 57.114 57.345 0.068 0.000 1.223 36 W CB 0.991 30.446 29.460 -0.007 0.000 1.389 36 W HN 0.378 nan 8.180 nan 0.000 0.541 37 Y N 0.886 121.331 120.300 0.241 0.000 2.504 37 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 37 Y C -0.269 175.672 175.900 0.070 0.000 1.023 37 Y CA -1.713 56.447 58.100 0.100 0.000 1.020 37 Y CB 2.206 40.691 38.460 0.041 0.000 1.282 37 Y HN 0.256 nan 8.280 nan 0.000 0.454 38 R N 2.160 122.716 120.500 0.092 0.000 2.337 38 R HA 0.281 4.620 4.340 -0.000 0.000 0.319 38 R C -0.692 175.573 176.300 -0.059 0.000 0.954 38 R CA -0.624 55.409 56.100 -0.112 0.000 0.840 38 R CB 0.607 30.831 30.300 -0.126 0.000 1.164 38 R HN 0.837 nan 8.270 nan 0.000 0.472 39 Q N 2.304 122.049 119.800 -0.092 0.000 2.358 39 Q HA -0.259 4.081 4.340 -0.000 0.000 0.318 39 Q C 0.758 176.771 176.000 0.023 0.000 1.243 39 Q CA 1.267 57.049 55.803 -0.035 0.000 0.949 39 Q CB -1.544 27.167 28.738 -0.046 0.000 1.224 39 Q HN 1.157 nan 8.270 nan 0.000 0.473 40 G N -1.564 107.289 108.800 0.088 0.000 2.176 40 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.232 40 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.232 40 G C 0.007 175.052 174.900 0.241 0.000 0.986 40 G CA 0.055 45.242 45.100 0.145 0.000 0.643 40 G HN 0.397 nan 8.290 nan 0.000 0.522 41 K N 0.963 121.460 120.400 0.162 0.000 2.185 41 K HA 0.455 4.775 4.320 -0.000 0.000 0.269 41 K C 0.180 176.747 176.600 -0.056 0.000 0.987 41 K CA -0.627 55.705 56.287 0.076 0.000 0.865 41 K CB 0.950 33.464 32.500 0.023 0.000 1.090 41 K HN 0.265 nan 8.250 nan 0.000 0.450 42 E N 4.245 124.304 120.200 -0.236 0.000 2.417 42 E HA -0.002 4.348 4.350 -0.000 0.000 0.261 42 E C -0.659 175.763 176.600 -0.297 0.000 1.000 42 E CA -0.091 55.983 56.400 -0.544 0.000 0.919 42 E CB 0.486 29.882 29.700 -0.508 0.000 0.955 42 E HN 0.447 nan 8.360 nan 0.000 0.455 43 I N 6.118 126.510 120.570 -0.297 0.000 2.337 43 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 43 I C -0.120 175.866 176.117 -0.218 0.000 1.046 43 I CA -0.488 60.623 61.300 -0.314 0.000 1.324 43 I CB 0.568 38.320 38.000 -0.413 0.000 1.409 43 I HN 0.452 nan 8.210 nan 0.000 0.494 44 I N 6.061 126.541 120.570 -0.149 0.000 2.359 44 I HA 0.308 4.478 4.170 -0.000 0.000 0.294 44 I C 0.723 176.847 176.117 0.010 0.000 0.987 44 I CA -0.532 60.738 61.300 -0.051 0.000 1.225 44 I CB 1.399 39.391 38.000 -0.015 0.000 1.366 44 I HN 0.511 nan 8.210 nan 0.000 0.466 45 A N 5.148 127.977 122.820 0.015 0.000 2.488 45 A HA 0.250 4.570 4.320 -0.000 0.000 0.249 45 A C 0.629 178.255 177.584 0.071 0.000 1.083 45 A CA -0.102 51.969 52.037 0.056 0.000 0.768 45 A CB -0.129 18.880 19.000 0.015 0.000 1.017 45 A HN 0.787 nan 8.150 nan 0.000 0.496 46 D N 1.010 121.468 120.400 0.098 0.000 2.500 46 D HA 0.278 4.917 4.640 -0.000 0.000 0.217 46 D C 1.062 177.373 176.300 0.017 0.000 1.159 46 D CA 0.928 54.961 54.000 0.054 0.000 0.828 46 D CB -0.155 40.684 40.800 0.065 0.000 1.039 46 D HN 1.245 nan 8.370 nan 0.000 0.512 47 G N 0.665 109.472 108.800 0.012 0.000 2.498 47 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.229 47 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.229 47 G C 0.820 175.700 174.900 -0.034 0.000 1.156 47 G CA 0.567 45.660 45.100 -0.012 0.000 0.680 47 G HN 0.268 nan 8.290 nan 0.000 0.512 48 L N 0.470 121.666 121.223 -0.045 0.000 2.004 48 L HA 0.309 4.649 4.340 -0.000 0.000 0.205 48 L C 2.579 179.371 176.870 -0.130 0.000 1.089 48 L CA 2.567 57.362 54.840 -0.076 0.000 0.756 48 L CB -1.220 40.797 42.059 -0.070 0.000 0.900 48 L HN 0.357 nan 8.230 nan 0.000 0.440 49 K N -0.927 119.350 120.400 -0.203 0.000 2.098 49 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 49 K C -0.208 176.109 176.600 -0.471 0.000 1.051 49 K CA 0.929 56.971 56.287 -0.407 0.000 0.957 49 K CB -0.066 32.074 32.500 -0.599 0.000 0.738 49 K HN 0.207 nan 8.250 nan 0.000 0.447 50 Y N 0.479 120.743 120.300 -0.060 0.000 2.350 50 Y HA 0.480 5.030 4.550 -0.000 0.000 0.338 50 Y C -0.264 175.577 175.900 -0.099 0.000 0.961 50 Y CA -1.166 56.880 58.100 -0.090 0.000 1.100 50 Y CB 1.983 40.396 38.460 -0.079 0.000 1.179 50 Y HN -0.323 nan 8.280 nan 0.000 0.454 51 R N 3.604 124.125 120.500 0.035 0.000 2.599 51 R HA 0.643 4.983 4.340 -0.000 0.000 0.295 51 R C -1.442 174.800 176.300 -0.096 0.000 0.963 51 R CA -0.857 55.226 56.100 -0.028 0.000 0.883 51 R CB 2.237 32.514 30.300 -0.038 0.000 1.171 51 R HN 0.667 nan 8.270 nan 0.000 0.450 52 I N 2.724 123.244 120.570 -0.083 0.000 2.406 52 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 52 I C -0.421 175.654 176.117 -0.069 0.000 0.999 52 I CA -0.529 60.713 61.300 -0.096 0.000 1.124 52 I CB 2.015 39.992 38.000 -0.037 0.000 1.289 52 I HN 0.376 nan 8.210 nan 0.000 0.441 53 Q N 5.163 124.920 119.800 -0.070 0.000 2.375 53 Q HA 0.516 4.856 4.340 -0.000 0.000 0.271 53 Q C -1.132 174.671 176.000 -0.329 0.000 1.074 53 Q CA -0.753 54.918 55.803 -0.220 0.000 0.808 53 Q CB 3.249 31.885 28.738 -0.171 0.000 1.327 53 Q HN 0.503 nan 8.270 nan 0.000 0.441 54 E N 1.945 121.762 120.200 -0.638 0.000 2.288 54 E HA 0.620 4.970 4.350 -0.000 0.000 0.268 54 E C -1.526 174.548 176.600 -0.877 0.000 0.885 54 E CA -0.530 55.505 56.400 -0.609 0.000 0.767 54 E CB 1.196 30.627 29.700 -0.450 0.000 1.220 54 E HN 0.404 nan 8.360 nan 0.000 0.427 55 F N 1.103 121.040 119.950 -0.022 0.000 2.599 55 F HA 0.403 4.930 4.527 -0.000 0.000 0.311 55 F C 0.189 176.059 175.800 0.117 0.000 1.076 55 F CA -1.120 56.914 58.000 0.057 0.000 0.937 55 F CB 1.533 40.573 39.000 0.066 0.000 1.282 55 F HN 0.178 nan 8.300 nan 0.000 0.460 56 K N 0.555 121.132 120.400 0.295 0.000 2.469 56 K HA 0.354 4.674 4.320 -0.000 0.000 0.274 56 K C 0.850 177.628 176.600 0.298 0.000 0.983 56 K CA 1.137 57.553 56.287 0.214 0.000 0.974 56 K CB 0.220 32.812 32.500 0.153 0.000 0.913 56 K HN 0.972 nan 8.250 nan 0.000 0.493 57 G N 0.948 109.851 108.800 0.172 0.000 2.176 57 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 57 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 57 G C 0.645 175.478 174.900 -0.112 0.000 0.986 57 G CA 0.261 45.406 45.100 0.075 0.000 0.643 57 G HN 1.178 nan 8.290 nan 0.000 0.522 58 G N -1.551 107.256 108.800 0.012 0.000 2.132 58 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.228 58 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.228 58 G C 0.166 175.114 174.900 0.080 0.000 1.000 58 G CA 0.418 45.538 45.100 0.034 0.000 0.693 58 G HN 1.305 nan 8.290 nan 0.000 0.515 59 Y N 0.356 120.773 120.300 0.196 0.000 2.335 59 Y HA 0.599 5.149 4.550 -0.000 0.000 0.331 59 Y C 0.907 176.931 175.900 0.207 0.000 1.094 59 Y CA -0.130 58.125 58.100 0.258 0.000 1.253 59 Y CB 0.882 39.505 38.460 0.271 0.000 1.203 59 Y HN 0.315 nan 8.280 nan 0.000 0.508 60 H N 1.743 121.070 119.070 0.428 0.000 2.609 60 H HA 0.327 4.883 4.556 -0.000 0.000 0.344 60 H C -0.865 174.777 175.328 0.525 0.000 1.040 60 H CA -0.944 55.359 56.048 0.424 0.000 1.216 60 H CB 1.468 31.462 29.762 0.387 0.000 1.529 60 H HN 0.616 nan 8.280 nan 0.000 0.519 61 Q N 3.146 123.238 119.800 0.486 0.000 2.413 61 Q HA 0.557 4.897 4.340 -0.000 0.000 0.276 61 Q C -1.746 174.200 176.000 -0.091 0.000 1.099 61 Q CA -1.375 54.603 55.803 0.293 0.000 0.814 61 Q CB 2.706 31.588 28.738 0.241 0.000 1.379 61 Q HN 0.476 nan 8.270 nan 0.000 0.436 62 L N 2.940 123.859 121.223 -0.506 0.000 2.333 62 L HA 0.589 4.929 4.340 -0.000 0.000 0.280 62 L C -1.619 175.016 176.870 -0.392 0.000 1.004 62 L CA -0.584 53.790 54.840 -0.776 0.000 0.820 62 L CB 1.633 42.705 42.059 -1.645 0.000 1.247 62 L HN 0.764 nan 8.230 nan 0.000 0.416 63 I N 6.450 126.877 120.570 -0.237 0.000 2.339 63 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 63 I C -0.527 175.538 176.117 -0.088 0.000 0.994 63 I CA -0.484 60.734 61.300 -0.137 0.000 1.191 63 I CB 1.460 39.410 38.000 -0.083 0.000 1.343 63 I HN 0.527 nan 8.210 nan 0.000 0.458 64 I N 5.959 126.473 120.570 -0.094 0.000 2.328 64 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 64 I C 0.504 176.557 176.117 -0.106 0.000 1.012 64 I CA -0.394 60.871 61.300 -0.058 0.000 1.195 64 I CB 1.475 39.449 38.000 -0.042 0.000 1.350 64 I HN 0.581 nan 8.210 nan 0.000 0.464 65 A N 4.263 126.998 122.820 -0.142 0.000 2.316 65 A HA 0.472 4.792 4.320 -0.000 0.000 0.284 65 A C 0.728 178.221 177.584 -0.152 0.000 1.115 65 A CA -0.227 51.728 52.037 -0.136 0.000 0.812 65 A CB 0.803 19.724 19.000 -0.132 0.000 1.064 65 A HN 0.900 nan 8.150 nan 0.000 0.489 66 S N 0.616 116.227 115.700 -0.148 0.000 3.436 66 S HA -0.139 4.331 4.470 -0.000 0.000 0.393 66 S C -0.093 174.390 174.600 -0.195 0.000 0.914 66 S CA 0.361 58.449 58.200 -0.187 0.000 1.317 66 S CB -1.694 61.397 63.200 -0.182 0.000 0.920 66 S HN 1.961 nan 8.310 nan 0.000 0.564 67 V N 5.018 124.833 119.914 -0.164 0.000 2.521 67 V HA 0.597 4.717 4.120 -0.000 0.000 0.286 67 V C 1.051 177.094 176.094 -0.086 0.000 1.034 67 V CA 1.022 63.269 62.300 -0.088 0.000 1.045 67 V CB 1.051 32.849 31.823 -0.042 0.000 0.974 67 V HN 0.998 nan 8.190 nan 0.000 0.480 68 T N 1.498 116.061 114.554 0.016 0.000 2.905 68 T HA 0.322 4.672 4.350 -0.000 0.000 0.283 68 T C 0.851 175.668 174.700 0.195 0.000 1.031 68 T CA -0.086 62.122 62.100 0.180 0.000 1.002 68 T CB 1.312 70.269 68.868 0.150 0.000 1.200 68 T HN 0.530 nan 8.240 nan 0.000 0.560 69 D N -0.002 120.523 120.400 0.209 0.000 2.158 69 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 69 D C 1.551 177.914 176.300 0.105 0.000 0.995 69 D CA 1.820 55.896 54.000 0.126 0.000 0.846 69 D CB -0.436 40.413 40.800 0.082 0.000 0.941 69 D HN 0.813 nan 8.370 nan 0.000 0.456 70 D N -0.634 119.825 120.400 0.097 0.000 2.218 70 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 70 D C 1.077 177.442 176.300 0.109 0.000 0.976 70 D CA 1.146 55.196 54.000 0.083 0.000 0.853 70 D CB 0.035 40.875 40.800 0.067 0.000 0.939 70 D HN 0.193 nan 8.370 nan 0.000 0.481 71 D N 0.093 120.577 120.400 0.140 0.000 2.355 71 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 71 D C 0.461 176.924 176.300 0.271 0.000 1.004 71 D CA 0.232 54.371 54.000 0.231 0.000 0.880 71 D CB -0.015 40.905 40.800 0.200 0.000 0.911 71 D HN 0.233 nan 8.370 nan 0.000 0.528 72 A N 1.175 124.101 122.820 0.177 0.000 2.785 72 A HA 0.328 4.648 4.320 -0.000 0.000 0.294 72 A C 0.465 178.124 177.584 0.125 0.000 1.597 72 A CA 0.322 52.456 52.037 0.162 0.000 1.283 72 A CB -0.199 18.872 19.000 0.119 0.000 1.088 72 A HN 0.035 nan 8.150 nan 0.000 0.568 73 T N 0.301 114.944 114.554 0.149 0.000 2.645 73 T HA 0.422 4.772 4.350 -0.000 0.000 0.300 73 T C -0.839 173.871 174.700 0.018 0.000 1.210 73 T CA 0.019 62.122 62.100 0.006 0.000 1.034 73 T CB 1.170 69.956 68.868 -0.136 0.000 1.537 73 T HN 0.904 nan 8.240 nan 0.000 0.492 74 V N 2.427 122.296 119.914 -0.076 0.000 2.461 74 V HA 0.604 4.724 4.120 -0.000 0.000 0.275 74 V C -1.523 174.492 176.094 -0.131 0.000 1.047 74 V CA -0.157 62.142 62.300 -0.002 0.000 0.955 74 V CB -0.001 31.824 31.823 0.002 0.000 0.988 74 V HN 0.736 nan 8.190 nan 0.000 0.471 75 Y N 4.900 125.254 120.300 0.091 0.000 2.387 75 Y HA 0.565 5.115 4.550 -0.000 0.000 0.336 75 Y C 0.304 176.273 175.900 0.115 0.000 1.067 75 Y CA -0.328 57.853 58.100 0.134 0.000 1.114 75 Y CB 1.570 40.140 38.460 0.183 0.000 1.208 75 Y HN 0.602 nan 8.280 nan 0.000 0.458 76 Q N 1.905 121.864 119.800 0.265 0.000 2.342 76 Q HA 0.733 5.073 4.340 -0.000 0.000 0.267 76 Q C -1.947 174.138 176.000 0.141 0.000 1.038 76 Q CA -0.917 54.961 55.803 0.124 0.000 0.832 76 Q CB 2.622 31.384 28.738 0.039 0.000 1.323 76 Q HN 0.642 nan 8.270 nan 0.000 0.448 77 V N 4.128 124.003 119.914 -0.065 0.000 2.638 77 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 77 V C -1.493 174.513 176.094 -0.147 0.000 1.052 77 V CA -0.581 61.564 62.300 -0.258 0.000 0.885 77 V CB 2.047 33.401 31.823 -0.781 0.000 0.999 77 V HN 0.828 nan 8.190 nan 0.000 0.424 78 R N 4.754 125.168 120.500 -0.144 0.000 2.480 78 R HA 0.836 5.176 4.340 -0.000 0.000 0.306 78 R C -0.746 175.479 176.300 -0.126 0.000 0.958 78 R CA -0.173 55.856 56.100 -0.118 0.000 0.861 78 R CB 1.820 31.985 30.300 -0.224 0.000 1.171 78 R HN 0.888 nan 8.270 nan 0.000 0.445 79 A N 2.996 125.728 122.820 -0.147 0.000 2.303 79 A HA 0.596 4.916 4.320 -0.000 0.000 0.320 79 A C -0.934 176.551 177.584 -0.165 0.000 1.192 79 A CA -0.448 51.472 52.037 -0.195 0.000 0.821 79 A CB 1.696 20.528 19.000 -0.279 0.000 1.188 79 A HN 0.649 nan 8.150 nan 0.000 0.492 80 T N 3.079 117.561 114.554 -0.121 0.000 2.916 80 T HA 0.595 4.945 4.350 -0.000 0.000 0.298 80 T C -0.340 174.312 174.700 -0.079 0.000 1.031 80 T CA -0.727 61.316 62.100 -0.094 0.000 0.993 80 T CB 1.409 70.238 68.868 -0.064 0.000 1.045 80 T HN 0.938 nan 8.240 nan 0.000 0.454 81 N N 1.480 120.131 118.700 -0.083 0.000 3.513 81 N HA 0.245 4.985 4.740 -0.000 0.000 0.351 81 N C -1.094 174.372 175.510 -0.074 0.000 1.624 81 N CA -0.894 52.112 53.050 -0.074 0.000 0.712 81 N CB 0.577 39.012 38.487 -0.086 0.000 2.106 81 N HN 0.426 nan 8.380 nan 0.000 0.649 82 Q N -0.364 119.388 119.800 -0.080 0.000 2.313 82 Q HA 0.361 4.701 4.340 -0.000 0.000 0.266 82 Q C 0.228 176.177 176.000 -0.085 0.000 0.989 82 Q CA 0.593 56.351 55.803 -0.074 0.000 0.890 82 Q CB 0.251 28.945 28.738 -0.072 0.000 1.200 82 Q HN 0.912 nan 8.270 nan 0.000 0.396 83 G N 1.902 110.662 108.800 -0.066 0.000 2.359 83 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.298 83 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.298 83 G C 0.219 175.076 174.900 -0.071 0.000 1.030 83 G CA 0.157 45.219 45.100 -0.063 0.000 1.149 83 G HN 1.034 nan 8.290 nan 0.000 0.512 84 G N -1.571 107.185 108.800 -0.073 0.000 2.088 84 G HA2 0.660 4.620 3.960 -0.000 0.000 0.222 84 G HA3 0.660 4.620 3.960 -0.000 0.000 0.222 84 G C -0.408 174.432 174.900 -0.100 0.000 1.690 84 G CA 0.344 45.394 45.100 -0.083 0.000 0.923 84 G HN 2.005 nan 8.290 nan 0.000 0.730 85 S N -0.429 115.210 115.700 -0.101 0.000 2.600 85 S HA 0.918 5.388 4.470 -0.000 0.000 0.300 85 S C 0.010 174.524 174.600 -0.142 0.000 1.087 85 S CA -0.384 57.741 58.200 -0.125 0.000 0.965 85 S CB 2.425 65.562 63.200 -0.104 0.000 1.089 85 S HN 2.083 nan 8.310 nan 0.000 0.496 86 V N -1.740 118.055 119.914 -0.197 0.000 3.007 86 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 86 V C -0.363 175.710 176.094 -0.036 0.000 1.120 86 V CA -0.673 61.523 62.300 -0.173 0.000 0.980 86 V CB 1.469 33.075 31.823 -0.361 0.000 1.033 86 V HN 0.908 nan 8.190 nan 0.000 0.429 87 S N 0.543 116.314 115.700 0.118 0.000 2.513 87 S HA 0.927 5.397 4.470 -0.000 0.000 0.299 87 S C -0.022 174.723 174.600 0.241 0.000 1.087 87 S CA 0.155 58.439 58.200 0.140 0.000 1.012 87 S CB 1.517 64.709 63.200 -0.013 0.000 1.044 87 S HN 1.632 nan 8.310 nan 0.000 0.485 88 G N 1.163 109.966 108.800 0.004 0.000 2.574 88 G HA2 0.675 4.635 3.960 -0.000 0.000 0.299 88 G HA3 0.675 4.635 3.960 -0.000 0.000 0.299 88 G C -1.402 173.390 174.900 -0.180 0.000 1.298 88 G CA -0.407 44.511 45.100 -0.304 0.000 0.952 88 G HN 0.611 nan 8.290 nan 0.000 0.477 89 T N -0.253 114.219 114.554 -0.136 0.000 2.971 89 T HA 0.720 5.070 4.350 -0.000 0.000 0.304 89 T C -0.595 174.109 174.700 0.006 0.000 1.038 89 T CA -0.039 62.044 62.100 -0.027 0.000 1.007 89 T CB 1.592 70.454 68.868 -0.010 0.000 1.055 89 T HN 1.240 nan 8.240 nan 0.000 0.451 90 A N 2.220 125.094 122.820 0.090 0.000 2.449 90 A HA 0.831 5.151 4.320 -0.000 0.000 0.302 90 A C -0.245 177.449 177.584 0.183 0.000 1.048 90 A CA -0.885 51.218 52.037 0.111 0.000 0.708 90 A CB 1.405 20.471 19.000 0.109 0.000 1.274 90 A HN 0.858 nan 8.150 nan 0.000 0.410 91 S N 1.161 116.946 115.700 0.142 0.000 2.442 91 S HA 0.593 5.063 4.470 -0.000 0.000 0.297 91 S C -0.579 174.126 174.600 0.174 0.000 1.131 91 S CA -0.544 57.757 58.200 0.169 0.000 1.092 91 S CB 1.098 64.363 63.200 0.108 0.000 0.998 91 S HN 1.308 nan 8.310 nan 0.000 0.478 92 L N 2.991 124.366 121.223 0.254 0.000 2.257 92 L HA 0.509 4.849 4.340 -0.000 0.000 0.290 92 L C -0.437 176.528 176.870 0.159 0.000 1.044 92 L CA -0.012 54.935 54.840 0.179 0.000 0.810 92 L CB 0.508 42.678 42.059 0.185 0.000 1.193 92 L HN 0.763 nan 8.230 nan 0.000 0.425 93 E N 4.558 124.822 120.200 0.107 0.000 2.179 93 E HA 0.459 4.809 4.350 -0.000 0.000 0.275 93 E C -1.175 175.468 176.600 0.072 0.000 0.945 93 E CA -0.900 55.559 56.400 0.098 0.000 0.792 93 E CB 2.568 32.328 29.700 0.099 0.000 1.125 93 E HN 0.381 nan 8.360 nan 0.000 0.397 94 V N 2.946 122.904 119.914 0.073 0.000 2.370 94 V HA 0.148 4.268 4.120 -0.000 0.000 0.283 94 V C -0.154 175.941 176.094 0.001 0.000 1.023 94 V CA -0.723 61.606 62.300 0.049 0.000 0.857 94 V CB 1.195 33.081 31.823 0.104 0.000 0.985 94 V HN 0.604 nan 8.190 nan 0.000 0.443 95 E N 3.870 123.997 120.200 -0.121 0.000 2.200 95 E HA 0.584 4.934 4.350 -0.000 0.000 0.283 95 E C -1.164 175.290 176.600 -0.243 0.000 1.015 95 E CA -0.496 55.685 56.400 -0.365 0.000 0.819 95 E CB 2.088 31.206 29.700 -0.969 0.000 1.081 95 E HN 0.409 nan 8.360 nan 0.000 0.397 96 V N 5.058 124.888 119.914 -0.140 0.000 2.488 96 V HA 0.238 4.358 4.120 -0.000 0.000 0.293 96 V C -2.375 173.732 176.094 0.022 0.000 1.027 96 V CA -2.189 60.072 62.300 -0.064 0.000 0.862 96 V CB 1.698 33.471 31.823 -0.083 0.000 1.008 96 V HN 0.576 nan 8.190 nan 0.000 0.428 97 P HA 0.095 nan 4.420 nan 0.000 0.265 97 P C 0.003 177.343 177.300 0.066 0.000 1.187 97 P CA 0.218 63.389 63.100 0.117 0.000 0.766 97 P CB 0.514 32.264 31.700 0.084 0.000 0.820 98 A N 2.850 125.704 122.820 0.058 0.000 2.566 98 A HA 0.184 4.504 4.320 -0.000 0.000 0.245 98 A C 0.404 177.964 177.584 -0.041 0.000 1.056 98 A CA 0.970 53.006 52.037 -0.002 0.000 0.757 98 A CB -0.706 18.259 19.000 -0.057 0.000 0.979 98 A HN 0.440 nan 8.150 nan 0.000 0.508 99 K N 2.437 122.791 120.400 -0.076 0.000 2.513 99 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 99 K C -1.246 175.159 176.600 -0.325 0.000 0.939 99 K CA -0.343 55.828 56.287 -0.195 0.000 0.793 99 K CB 1.091 33.469 32.500 -0.204 0.000 1.241 99 K HN 0.569 nan 8.250 nan 0.000 0.431 100 I N 3.870 124.276 120.570 -0.273 0.000 2.440 100 I HA 0.273 4.443 4.170 -0.000 0.000 0.294 100 I C -0.097 175.860 176.117 -0.266 0.000 0.995 100 I CA -0.519 60.659 61.300 -0.203 0.000 1.306 100 I CB 0.862 38.804 38.000 -0.096 0.000 1.407 100 I HN 0.546 nan 8.210 nan 0.000 0.501 101 H N 7.139 126.257 119.070 0.081 0.000 2.448 101 H HA 0.347 4.903 4.556 -0.000 0.000 0.237 101 H C -0.675 174.683 175.328 0.050 0.000 1.391 101 H CA -0.544 55.536 56.048 0.053 0.000 1.477 101 H CB 0.539 30.326 29.762 0.042 0.000 1.520 101 H HN 0.358 nan 8.280 nan 0.000 0.502 102 L N 3.304 124.614 121.223 0.144 0.000 2.513 102 L HA 0.038 4.378 4.340 -0.000 0.000 0.272 102 L C -0.793 176.130 176.870 0.088 0.000 1.187 102 L CA -1.131 53.772 54.840 0.104 0.000 0.895 102 L CB 0.586 42.693 42.059 0.079 0.000 1.147 102 L HN 0.243 nan 8.230 nan 0.000 0.483 103 P HA -0.068 nan 4.420 nan 0.000 0.216 103 P C -0.563 176.762 177.300 0.041 0.000 1.153 103 P CA 1.318 64.443 63.100 0.042 0.000 0.848 103 P CB 0.305 32.019 31.700 0.023 0.000 0.787 104 K N -1.027 119.400 120.400 0.045 0.000 2.468 104 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 104 K C -0.797 175.834 176.600 0.051 0.000 0.932 104 K CA -0.580 55.734 56.287 0.045 0.000 0.794 104 K CB 2.280 34.806 32.500 0.043 0.000 1.241 104 K HN -0.105 nan 8.250 nan 0.000 0.428 105 T N -0.439 114.147 114.554 0.052 0.000 2.893 105 T HA 0.637 4.987 4.350 -0.000 0.000 0.293 105 T C -1.341 173.393 174.700 0.056 0.000 1.027 105 T CA -0.934 61.199 62.100 0.055 0.000 0.988 105 T CB 1.225 70.124 68.868 0.052 0.000 1.043 105 T HN 0.323 nan 8.240 nan 0.000 0.461 106 L N 2.517 123.778 121.223 0.064 0.000 2.349 106 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 106 L C 0.177 177.086 176.870 0.066 0.000 0.996 106 L CA 0.136 55.016 54.840 0.067 0.000 0.825 106 L CB 0.692 42.801 42.059 0.084 0.000 1.243 106 L HN 0.897 nan 8.230 nan 0.000 0.412 107 E N 4.287 124.520 120.200 0.054 0.000 2.360 107 E HA -0.272 4.078 4.350 -0.000 0.000 0.238 107 E C 1.037 177.663 176.600 0.043 0.000 1.186 107 E CA 1.032 57.460 56.400 0.047 0.000 0.719 107 E CB -1.676 28.057 29.700 0.054 0.000 1.236 107 E HN 1.317 nan 8.360 nan 0.000 0.386 108 G N -0.989 107.836 108.800 0.041 0.000 2.267 108 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.257 108 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.257 108 G C 0.396 175.323 174.900 0.045 0.000 0.998 108 G CA 0.828 45.949 45.100 0.035 0.000 0.620 108 G HN 0.321 nan 8.290 nan 0.000 0.529 109 M N 0.725 120.363 119.600 0.063 0.000 2.537 109 M HA 0.586 5.066 4.480 -0.000 0.000 0.324 109 M C 0.980 177.333 176.300 0.088 0.000 1.187 109 M CA -0.158 55.194 55.300 0.087 0.000 0.993 109 M CB 1.850 34.527 32.600 0.128 0.000 1.666 109 M HN 0.219 nan 8.290 nan 0.000 0.461 110 G N 0.784 109.642 108.800 0.097 0.000 2.539 110 G HA2 0.641 4.601 3.960 -0.000 0.000 0.258 110 G HA3 0.641 4.601 3.960 -0.000 0.000 0.258 110 G C -1.247 173.691 174.900 0.063 0.000 1.202 110 G CA -0.490 44.659 45.100 0.082 0.000 0.851 110 G HN 0.831 nan 8.290 nan 0.000 0.556 111 A N 0.015 122.838 122.820 0.005 0.000 2.408 111 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 111 A C -1.025 176.411 177.584 -0.247 0.000 1.040 111 A CA -0.530 51.441 52.037 -0.110 0.000 0.707 111 A CB 1.934 20.875 19.000 -0.097 0.000 1.235 111 A HN 1.811 nan 8.150 nan 0.000 0.418 112 V N 4.672 124.399 119.914 -0.311 0.000 2.487 112 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 112 V C -1.159 174.658 176.094 -0.461 0.000 1.028 112 V CA -0.588 61.516 62.300 -0.327 0.000 0.860 112 V CB 1.481 33.218 31.823 -0.143 0.000 0.991 112 V HN 0.910 nan 8.190 nan 0.000 0.427 113 H N 5.634 124.686 119.070 -0.030 0.000 2.467 113 H HA 0.841 5.397 4.556 -0.000 0.000 0.326 113 H C 0.022 175.316 175.328 -0.058 0.000 1.094 113 H CA 0.008 56.031 56.048 -0.041 0.000 1.253 113 H CB 1.955 31.701 29.762 -0.026 0.000 1.439 113 H HN 0.946 nan 8.280 nan 0.000 0.479 114 A N 3.471 126.300 122.820 0.016 0.000 2.515 114 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 114 A C -0.791 176.770 177.584 -0.037 0.000 1.094 114 A CA -0.780 51.231 52.037 -0.044 0.000 0.718 114 A CB 1.527 20.446 19.000 -0.134 0.000 1.307 114 A HN 0.588 nan 8.150 nan 0.000 0.408 115 L N 0.944 122.142 121.223 -0.042 0.000 2.360 115 L HA 0.421 4.761 4.340 -0.000 0.000 0.271 115 L C 1.147 177.990 176.870 -0.044 0.000 1.057 115 L CA -0.782 54.038 54.840 -0.033 0.000 0.803 115 L CB 1.339 43.384 42.059 -0.024 0.000 1.207 115 L HN 0.910 nan 8.230 nan 0.000 0.445 116 R N 1.265 121.746 120.500 -0.032 0.000 2.395 116 R HA -0.001 4.339 4.340 -0.000 0.000 0.202 116 R C 0.929 177.212 176.300 -0.027 0.000 1.088 116 R CA 0.684 56.766 56.100 -0.030 0.000 1.090 116 R CB -0.334 29.954 30.300 -0.018 0.000 0.876 116 R HN 0.883 nan 8.270 nan 0.000 0.477 117 G N 0.117 108.898 108.800 -0.032 0.000 3.873 117 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.232 117 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.232 117 G C -0.386 174.496 174.900 -0.031 0.000 1.097 117 G CA -0.465 44.620 45.100 -0.025 0.000 0.889 117 G HN 0.228 nan 8.290 nan 0.000 0.532 118 E N 1.404 121.577 120.200 -0.046 0.000 2.366 118 E HA 0.257 4.607 4.350 -0.000 0.000 0.266 118 E C -0.049 176.527 176.600 -0.041 0.000 1.015 118 E CA -0.271 56.103 56.400 -0.044 0.000 0.906 118 E CB 0.931 30.598 29.700 -0.055 0.000 0.979 118 E HN -0.062 nan 8.360 nan 0.000 0.443 119 V N 6.234 126.137 119.914 -0.017 0.000 2.377 119 V HA 0.017 4.137 4.120 -0.000 0.000 0.254 119 V C 0.125 176.225 176.094 0.010 0.000 1.060 119 V CA -0.038 62.266 62.300 0.007 0.000 1.068 119 V CB 0.338 32.164 31.823 0.005 0.000 1.113 119 V HN 0.414 nan 8.190 nan 0.000 0.484 120 V N 4.453 124.386 119.914 0.031 0.000 2.472 120 V HA 0.458 4.578 4.120 -0.000 0.000 0.290 120 V C 0.321 176.493 176.094 0.129 0.000 1.037 120 V CA -0.029 62.279 62.300 0.014 0.000 0.908 120 V CB 2.088 33.820 31.823 -0.151 0.000 0.985 120 V HN 0.777 nan 8.190 nan 0.000 0.454 121 S N 5.002 120.733 115.700 0.052 0.000 2.774 121 S HA 0.584 5.054 4.470 -0.000 0.000 0.297 121 S C -0.584 174.024 174.600 0.014 0.000 1.143 121 S CA -0.478 57.742 58.200 0.033 0.000 1.090 121 S CB 0.448 63.653 63.200 0.008 0.000 1.019 121 S HN 0.533 nan 8.310 nan 0.000 0.482 122 I N 4.614 125.189 120.570 0.008 0.000 2.281 122 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 122 I C 0.416 176.601 176.117 0.114 0.000 1.085 122 I CA -0.337 60.988 61.300 0.043 0.000 1.257 122 I CB 0.499 38.531 38.000 0.053 0.000 1.430 122 I HN 0.320 nan 8.210 nan 0.000 0.489 123 K N 7.302 127.748 120.400 0.077 0.000 2.201 123 K HA 0.604 4.924 4.320 -0.000 0.000 0.278 123 K C -0.976 175.705 176.600 0.135 0.000 1.027 123 K CA -0.463 55.862 56.287 0.062 0.000 0.909 123 K CB 1.018 33.422 32.500 -0.160 0.000 1.062 123 K HN 0.535 nan 8.250 nan 0.000 0.465 124 I N 7.193 127.915 120.570 0.255 0.000 2.503 124 I HA 0.243 4.413 4.170 -0.000 0.000 0.282 124 I C -2.375 173.920 176.117 0.297 0.000 1.059 124 I CA -2.407 59.047 61.300 0.258 0.000 1.081 124 I CB 2.135 40.313 38.000 0.297 0.000 1.210 124 I HN 0.495 nan 8.210 nan 0.000 0.450 125 P HA 0.269 nan 4.420 nan 0.000 0.271 125 P C -1.130 176.307 177.300 0.229 0.000 1.218 125 P CA 0.020 63.221 63.100 0.168 0.000 0.780 125 P CB 0.416 32.191 31.700 0.124 0.000 0.901 126 F N -1.337 118.727 119.950 0.190 0.000 2.626 126 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 126 F C -0.952 174.908 175.800 0.100 0.000 1.088 126 F CA -1.040 56.996 58.000 0.060 0.000 0.949 126 F CB 0.850 39.837 39.000 -0.021 0.000 1.322 126 F HN 0.065 nan 8.300 nan 0.000 0.461 127 S N -0.245 115.623 115.700 0.280 0.000 2.600 127 S HA 0.974 5.444 4.470 -0.000 0.000 0.300 127 S C -0.504 174.221 174.600 0.209 0.000 1.087 127 S CA -0.458 57.865 58.200 0.205 0.000 0.965 127 S CB 1.704 65.020 63.200 0.192 0.000 1.089 127 S HN 1.535 nan 8.310 nan 0.000 0.496 128 G N 1.814 110.697 108.800 0.137 0.000 2.238 128 G HA2 0.375 4.335 3.960 -0.000 0.000 0.276 128 G HA3 0.375 4.335 3.960 -0.000 0.000 0.276 128 G C -2.318 172.649 174.900 0.110 0.000 1.744 128 G CA -0.965 44.203 45.100 0.112 0.000 0.912 128 G HN 0.374 nan 8.290 nan 0.000 0.744 129 K N 2.258 122.720 120.400 0.104 0.000 2.507 129 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 129 K C -2.856 173.866 176.600 0.203 0.000 0.943 129 K CA -2.068 54.290 56.287 0.119 0.000 0.808 129 K CB 2.444 34.994 32.500 0.083 0.000 1.142 129 K HN 0.270 nan 8.250 nan 0.000 0.426 130 P HA -0.095 nan 4.420 nan 0.000 0.264 130 P C -0.766 176.596 177.300 0.104 0.000 1.173 130 P CA 0.665 63.829 63.100 0.106 0.000 0.761 130 P CB 0.199 31.938 31.700 0.065 0.000 0.794 131 D N 0.466 120.931 120.400 0.108 0.000 2.927 131 D HA -0.123 4.517 4.640 -0.000 0.000 0.236 131 D C -2.100 174.218 176.300 0.030 0.000 1.163 131 D CA 0.447 54.502 54.000 0.091 0.000 0.801 131 D CB -1.029 39.812 40.800 0.068 0.000 0.975 131 D HN 0.297 nan 8.370 nan 0.000 0.413 132 P HA 0.158 nan 4.420 nan 0.000 0.274 132 P C 0.003 177.186 177.300 -0.195 0.000 1.231 132 P CA -0.534 62.487 63.100 -0.131 0.000 0.790 132 P CB 0.931 32.491 31.700 -0.233 0.000 0.951 133 V N 3.504 123.317 119.914 -0.168 0.000 2.546 133 V HA 0.215 4.335 4.120 -0.000 0.000 0.284 133 V C 0.677 176.639 176.094 -0.221 0.000 1.050 133 V CA -0.202 62.006 62.300 -0.153 0.000 0.981 133 V CB 0.639 32.401 31.823 -0.102 0.000 0.990 133 V HN 0.382 nan 8.190 nan 0.000 0.474 134 I N 4.258 124.708 120.570 -0.201 0.000 2.465 134 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 134 I C 0.153 176.189 176.117 -0.134 0.000 1.014 134 I CA -0.105 61.049 61.300 -0.244 0.000 1.093 134 I CB 2.128 39.990 38.000 -0.230 0.000 1.267 134 I HN 0.798 nan 8.210 nan 0.000 0.431 135 T N 1.044 115.482 114.554 -0.193 0.000 2.916 135 T HA 0.674 5.024 4.350 -0.000 0.000 0.292 135 T C -1.313 173.254 174.700 -0.222 0.000 1.055 135 T CA -0.751 61.292 62.100 -0.095 0.000 1.009 135 T CB 1.942 70.767 68.868 -0.072 0.000 1.118 135 T HN 0.410 nan 8.240 nan 0.000 0.497 136 W N 0.382 121.653 121.300 -0.048 0.000 2.736 136 W HA 0.701 5.361 4.660 -0.000 0.000 0.335 136 W C -0.138 176.357 176.519 -0.039 0.000 1.059 136 W CA -0.516 56.807 57.345 -0.036 0.000 1.226 136 W CB 2.338 31.756 29.460 -0.071 0.000 1.416 136 W HN 0.746 nan 8.180 nan 0.000 0.505 137 Q N 1.988 121.929 119.800 0.235 0.000 2.389 137 Q HA 0.404 4.744 4.340 -0.000 0.000 0.277 137 Q C -1.220 174.851 176.000 0.119 0.000 1.082 137 Q CA -1.109 54.766 55.803 0.121 0.000 0.810 137 Q CB 2.849 31.615 28.738 0.047 0.000 1.374 137 Q HN 0.302 nan 8.270 nan 0.000 0.422 138 K N 1.449 121.858 120.400 0.014 0.000 2.502 138 K HA 0.528 4.848 4.320 -0.000 0.000 0.254 138 K C 0.277 176.850 176.600 -0.046 0.000 0.947 138 K CA 0.370 56.578 56.287 -0.130 0.000 0.834 138 K CB 1.014 33.376 32.500 -0.229 0.000 1.112 138 K HN 0.790 nan 8.250 nan 0.000 0.427 139 G N 2.941 111.725 108.800 -0.028 0.000 2.672 139 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.324 139 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.324 139 G C 0.579 175.482 174.900 0.005 0.000 1.286 139 G CA 0.318 45.419 45.100 0.003 0.000 1.004 139 G HN 0.653 nan 8.290 nan 0.000 0.548 140 Q N 1.441 121.247 119.800 0.010 0.000 2.432 140 Q HA 0.101 4.441 4.340 -0.000 0.000 0.205 140 Q C 0.179 176.191 176.000 0.019 0.000 0.945 140 Q CA 0.998 56.808 55.803 0.011 0.000 0.924 140 Q CB 0.007 28.752 28.738 0.011 0.000 1.016 140 Q HN 0.633 nan 8.270 nan 0.000 0.503 141 D N 0.840 121.258 120.400 0.029 0.000 2.277 141 D HA 0.120 4.760 4.640 -0.000 0.000 0.249 141 D C -0.331 175.995 176.300 0.044 0.000 1.134 141 D CA -0.231 53.796 54.000 0.045 0.000 0.863 141 D CB 1.135 41.979 40.800 0.073 0.000 1.143 141 D HN -0.077 nan 8.370 nan 0.000 0.458 142 L N 3.932 125.181 121.223 0.044 0.000 2.313 142 L HA 0.355 4.695 4.340 -0.000 0.000 0.282 142 L C -0.512 176.390 176.870 0.053 0.000 1.092 142 L CA -0.208 54.659 54.840 0.046 0.000 0.831 142 L CB 0.159 42.239 42.059 0.035 0.000 1.159 142 L HN 0.415 nan 8.230 nan 0.000 0.442 143 I N 5.034 125.628 120.570 0.040 0.000 2.428 143 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 143 I C -0.081 176.056 176.117 0.033 0.000 1.019 143 I CA 0.145 61.434 61.300 -0.018 0.000 1.351 143 I CB 1.443 39.290 38.000 -0.255 0.000 1.412 143 I HN 0.618 nan 8.210 nan 0.000 0.513 144 D N 3.157 123.590 120.400 0.055 0.000 2.752 144 D HA 0.238 4.878 4.640 -0.000 0.000 0.313 144 D C -0.680 175.657 176.300 0.060 0.000 1.225 144 D CA -0.605 53.425 54.000 0.050 0.000 0.976 144 D CB 1.135 41.965 40.800 0.051 0.000 1.443 144 D HN 0.249 nan 8.370 nan 0.000 0.515 145 N N 1.298 120.020 118.700 0.037 0.000 2.892 145 N HA 0.040 4.780 4.740 -0.000 0.000 0.300 145 N C 0.127 175.662 175.510 0.040 0.000 1.211 145 N CA 0.127 53.194 53.050 0.028 0.000 1.158 145 N CB -0.534 37.958 38.487 0.009 0.000 1.455 145 N HN 0.335 nan 8.380 nan 0.000 0.524 146 N N -0.263 118.480 118.700 0.072 0.000 2.395 146 N HA 0.051 4.791 4.740 -0.000 0.000 0.175 146 N C 1.247 176.782 175.510 0.041 0.000 1.029 146 N CA 0.772 53.861 53.050 0.066 0.000 0.897 146 N CB 0.352 38.898 38.487 0.098 0.000 0.991 146 N HN 0.277 nan 8.380 nan 0.000 0.441 147 G N -1.260 107.557 108.800 0.029 0.000 2.318 147 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.172 147 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.172 147 G C 0.559 175.462 174.900 0.005 0.000 1.002 147 G CA 0.298 45.404 45.100 0.010 0.000 0.697 147 G HN 0.523 nan 8.290 nan 0.000 0.483 148 H N -0.865 118.117 119.070 -0.145 0.000 2.501 148 H HA 0.537 5.093 4.556 -0.000 0.000 0.281 148 H C 0.462 175.542 175.328 -0.414 0.000 0.988 148 H CA 0.428 56.299 56.048 -0.295 0.000 1.232 148 H CB 0.497 30.001 29.762 -0.429 0.000 1.455 148 H HN 0.327 nan 8.280 nan 0.000 0.501 149 Y N 0.668 120.861 120.300 -0.179 0.000 2.534 149 Y HA 0.491 5.041 4.550 -0.000 0.000 0.329 149 Y C -0.170 175.567 175.900 -0.271 0.000 1.154 149 Y CA -0.910 56.959 58.100 -0.386 0.000 1.192 149 Y CB 1.540 39.788 38.460 -0.354 0.000 1.275 149 Y HN 0.132 nan 8.280 nan 0.000 0.491 150 Q N 0.807 120.515 119.800 -0.152 0.000 2.315 150 Q HA 0.673 5.013 4.340 -0.000 0.000 0.273 150 Q C -2.218 173.663 176.000 -0.198 0.000 1.053 150 Q CA -0.736 54.992 55.803 -0.124 0.000 0.817 150 Q CB 2.245 30.924 28.738 -0.098 0.000 1.326 150 Q HN 0.597 nan 8.270 nan 0.000 0.423 151 V N 5.242 125.067 119.914 -0.149 0.000 2.384 151 V HA 0.465 4.585 4.120 -0.000 0.000 0.287 151 V C -0.164 175.903 176.094 -0.044 0.000 1.020 151 V CA -0.535 61.662 62.300 -0.173 0.000 0.850 151 V CB 1.431 33.191 31.823 -0.106 0.000 0.987 151 V HN 0.729 nan 8.190 nan 0.000 0.436 152 I N 4.985 125.556 120.570 0.001 0.000 2.353 152 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 152 I C -0.594 175.580 176.117 0.094 0.000 0.992 152 I CA -0.494 60.837 61.300 0.053 0.000 1.268 152 I CB 1.856 39.920 38.000 0.108 0.000 1.387 152 I HN 0.294 nan 8.210 nan 0.000 0.478 153 V N 5.225 125.160 119.914 0.035 0.000 2.577 153 V HA 0.492 4.612 4.120 -0.000 0.000 0.303 153 V C -0.136 175.919 176.094 -0.064 0.000 1.042 153 V CA -0.374 61.958 62.300 0.052 0.000 0.872 153 V CB 1.915 33.789 31.823 0.086 0.000 0.998 153 V HN 0.755 nan 8.190 nan 0.000 0.423 154 T N 3.105 117.564 114.554 -0.157 0.000 2.888 154 T HA 0.367 4.717 4.350 -0.000 0.000 0.288 154 T C 1.063 175.675 174.700 -0.146 0.000 1.063 154 T CA -0.693 61.201 62.100 -0.344 0.000 1.010 154 T CB 1.781 70.010 68.868 -1.065 0.000 1.214 154 T HN 0.798 nan 8.240 nan 0.000 0.533 155 R N 0.331 120.736 120.500 -0.157 0.000 2.236 155 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 155 R C 1.190 177.353 176.300 -0.229 0.000 1.036 155 R CA 1.331 57.397 56.100 -0.058 0.000 1.001 155 R CB -0.217 30.068 30.300 -0.026 0.000 0.896 155 R HN 0.452 nan 8.270 nan 0.000 0.464 156 S N -0.591 114.848 115.700 -0.434 0.000 2.632 156 S HA 0.241 4.711 4.470 -0.000 0.000 0.237 156 S C 0.101 174.247 174.600 -0.758 0.000 1.037 156 S CA -0.855 56.998 58.200 -0.577 0.000 1.009 156 S CB -0.020 63.065 63.200 -0.193 0.000 0.974 156 S HN 0.419 nan 8.310 nan 0.000 0.544 157 F N -0.365 119.198 119.950 -0.646 0.000 2.686 157 F HA 0.856 5.383 4.527 -0.000 0.000 0.311 157 F C -0.961 175.000 175.800 0.267 0.000 1.128 157 F CA -0.822 57.016 58.000 -0.270 0.000 0.946 157 F CB 1.351 40.308 39.000 -0.072 0.000 1.336 157 F HN -0.120 nan 8.300 nan 0.000 0.457 158 T N 0.671 115.681 114.554 0.759 0.000 2.893 158 T HA 0.768 5.118 4.350 -0.000 0.000 0.291 158 T C -1.448 173.665 174.700 0.688 0.000 1.028 158 T CA -0.418 62.078 62.100 0.660 0.000 0.995 158 T CB 1.350 70.594 68.868 0.627 0.000 1.051 158 T HN 0.831 nan 8.240 nan 0.000 0.470 159 S N 2.831 118.815 115.700 0.474 0.000 2.547 159 S HA 0.557 5.027 4.470 -0.000 0.000 0.281 159 S C -1.321 173.180 174.600 -0.164 0.000 1.118 159 S CA -0.672 57.667 58.200 0.232 0.000 0.947 159 S CB 1.518 64.853 63.200 0.224 0.000 1.053 159 S HN 0.744 nan 8.310 nan 0.000 0.482 160 L N 4.323 125.204 121.223 -0.569 0.000 2.261 160 L HA 0.554 4.894 4.340 -0.000 0.000 0.289 160 L C -0.934 175.641 176.870 -0.493 0.000 1.059 160 L CA -0.072 54.212 54.840 -0.928 0.000 0.816 160 L CB 0.433 41.559 42.059 -1.556 0.000 1.191 160 L HN 0.481 nan 8.230 nan 0.000 0.431 161 V N 5.795 125.449 119.914 -0.434 0.000 2.532 161 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 161 V C -0.372 175.464 176.094 -0.430 0.000 1.041 161 V CA -0.319 61.836 62.300 -0.242 0.000 0.926 161 V CB 1.392 33.137 31.823 -0.130 0.000 0.992 161 V HN 0.505 nan 8.190 nan 0.000 0.457 162 F N 4.788 124.643 119.950 -0.158 0.000 2.334 162 F HA 0.399 4.926 4.527 -0.000 0.000 0.343 162 F C -1.754 173.935 175.800 -0.184 0.000 1.136 162 F CA -2.285 55.587 58.000 -0.213 0.000 1.237 162 F CB 0.807 39.686 39.000 -0.202 0.000 1.525 162 F HN 0.390 nan 8.300 nan 0.000 0.528 163 P HA -0.044 nan 4.420 nan 0.000 0.229 163 P C 0.738 178.012 177.300 -0.043 0.000 1.160 163 P CA 0.951 64.019 63.100 -0.053 0.000 0.777 163 P CB 0.287 31.945 31.700 -0.071 0.000 0.814 164 N N -0.206 118.453 118.700 -0.068 0.000 2.322 164 N HA 0.184 4.924 4.740 -0.000 0.000 0.194 164 N C 0.738 176.240 175.510 -0.013 0.000 1.126 164 N CA 0.728 53.755 53.050 -0.037 0.000 0.845 164 N CB -0.209 38.258 38.487 -0.034 0.000 0.976 164 N HN 0.066 nan 8.380 nan 0.000 0.475 165 G N 0.313 109.111 108.800 -0.003 0.000 2.850 165 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 165 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 165 G C -0.390 174.509 174.900 -0.002 0.000 1.164 165 G CA -0.442 44.658 45.100 -0.000 0.000 0.826 165 G HN 0.172 nan 8.290 nan 0.000 0.586 166 V N 2.778 122.661 119.914 -0.051 0.000 2.599 166 V HA 0.347 4.466 4.120 -0.000 0.000 0.300 166 V C 1.015 177.082 176.094 -0.046 0.000 1.034 166 V CA 0.844 63.071 62.300 -0.121 0.000 1.115 166 V CB 0.699 32.340 31.823 -0.304 0.000 0.934 166 V HN 0.789 nan 8.190 nan 0.000 0.485 167 E N 4.628 124.834 120.200 0.009 0.000 2.254 167 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 167 E C 0.778 177.381 176.600 0.006 0.000 1.051 167 E CA -0.784 55.631 56.400 0.026 0.000 0.902 167 E CB 1.152 30.896 29.700 0.074 0.000 1.168 167 E HN 0.590 nan 8.360 nan 0.000 0.423 168 R N 0.680 121.184 120.500 0.007 0.000 2.152 168 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 168 R C 1.436 177.750 176.300 0.023 0.000 1.117 168 R CA 0.919 57.021 56.100 0.003 0.000 0.981 168 R CB -0.009 30.292 30.300 0.002 0.000 0.870 168 R HN 0.226 nan 8.270 nan 0.000 0.451 169 K N 1.005 121.431 120.400 0.043 0.000 2.486 169 K HA -0.072 4.248 4.320 -0.000 0.000 0.194 169 K C 0.155 176.819 176.600 0.108 0.000 1.033 169 K CA 1.033 57.353 56.287 0.054 0.000 1.004 169 K CB 0.114 32.634 32.500 0.034 0.000 0.798 169 K HN 0.436 nan 8.250 nan 0.000 0.495 170 D N -0.464 120.032 120.400 0.159 0.000 2.571 170 D HA 0.195 4.834 4.640 -0.000 0.000 0.239 170 D C 0.102 176.556 176.300 0.257 0.000 1.267 170 D CA -0.505 53.678 54.000 0.305 0.000 0.823 170 D CB 0.232 41.384 40.800 0.586 0.000 1.056 170 D HN 0.034 nan 8.370 nan 0.000 0.494 171 A N 0.341 123.219 122.820 0.097 0.000 2.547 171 A HA 0.552 4.872 4.320 -0.000 0.000 0.233 171 A C 1.179 178.771 177.584 0.013 0.000 1.067 171 A CA 0.711 52.771 52.037 0.038 0.000 0.763 171 A CB -0.292 18.694 19.000 -0.022 0.000 1.007 171 A HN 0.852 nan 8.150 nan 0.000 0.506 172 G N -0.514 108.224 108.800 -0.103 0.000 2.270 172 G HA2 0.297 4.257 3.960 -0.000 0.000 0.268 172 G HA3 0.297 4.257 3.960 -0.000 0.000 0.268 172 G C -0.840 173.789 174.900 -0.452 0.000 1.312 172 G CA -0.594 44.287 45.100 -0.364 0.000 1.050 172 G HN 0.885 nan 8.290 nan 0.000 0.474 173 F N 0.902 120.775 119.950 -0.128 0.000 2.388 173 F HA 0.665 5.192 4.527 -0.000 0.000 0.358 173 F C -0.345 175.323 175.800 -0.220 0.000 1.122 173 F CA -0.514 57.448 58.000 -0.063 0.000 1.056 173 F CB 1.525 40.505 39.000 -0.032 0.000 1.155 173 F HN 0.338 nan 8.300 nan 0.000 0.461 174 Y N 2.220 122.696 120.300 0.293 0.000 2.341 174 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 174 Y C -0.293 175.735 175.900 0.214 0.000 1.014 174 Y CA -1.180 57.093 58.100 0.289 0.000 1.111 174 Y CB 1.618 40.318 38.460 0.401 0.000 1.194 174 Y HN 0.197 nan 8.280 nan 0.000 0.462 175 V N 5.101 125.151 119.914 0.228 0.000 2.347 175 V HA 0.350 4.470 4.120 -0.000 0.000 0.280 175 V C -0.451 175.544 176.094 -0.166 0.000 1.021 175 V CA -0.810 61.511 62.300 0.035 0.000 0.847 175 V CB 1.448 33.269 31.823 -0.003 0.000 0.990 175 V HN 0.580 nan 8.190 nan 0.000 0.444 176 V N 5.979 125.640 119.914 -0.422 0.000 2.532 176 V HA 0.638 4.758 4.120 -0.000 0.000 0.295 176 V C -0.461 175.334 176.094 -0.498 0.000 1.041 176 V CA -0.152 61.618 62.300 -0.882 0.000 0.926 176 V CB 1.621 32.596 31.823 -1.413 0.000 0.992 176 V HN 1.028 nan 8.190 nan 0.000 0.457 177 C N 6.305 125.315 119.300 -0.482 0.000 2.481 177 C HA 0.878 5.338 4.460 -0.000 0.000 0.324 177 C C 0.135 174.933 174.990 -0.319 0.000 1.170 177 C CA -0.158 58.676 59.018 -0.306 0.000 1.361 177 C CB 0.468 28.076 27.740 -0.220 0.000 1.977 177 C HN 1.211 nan 8.230 nan 0.000 0.459 178 A N 5.249 127.902 122.820 -0.278 0.000 2.304 178 A HA 0.861 5.181 4.320 -0.000 0.000 0.323 178 A C -0.944 176.516 177.584 -0.206 0.000 1.195 178 A CA -0.472 51.379 52.037 -0.310 0.000 0.826 178 A CB 0.600 19.405 19.000 -0.324 0.000 1.184 178 A HN 0.863 nan 8.150 nan 0.000 0.496 179 K N 2.060 122.346 120.400 -0.190 0.000 2.468 179 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 179 K C -0.760 175.780 176.600 -0.099 0.000 0.932 179 K CA -0.716 55.498 56.287 -0.122 0.000 0.794 179 K CB 2.167 34.601 32.500 -0.109 0.000 1.241 179 K HN 0.863 nan 8.250 nan 0.000 0.428 180 N N -0.296 118.367 118.700 -0.062 0.000 3.204 180 N HA 0.262 5.002 4.740 -0.000 0.000 0.285 180 N C 0.117 175.572 175.510 -0.092 0.000 1.536 180 N CA -1.112 51.907 53.050 -0.052 0.000 0.832 180 N CB 0.692 39.186 38.487 0.011 0.000 1.645 180 N HN 0.404 nan 8.380 nan 0.000 0.586 181 R N -0.876 119.502 120.500 -0.203 0.000 2.249 181 R HA 0.019 4.359 4.340 -0.000 0.000 0.230 181 R C 0.157 176.189 176.300 -0.447 0.000 1.121 181 R CA 1.326 57.182 56.100 -0.405 0.000 0.997 181 R CB -0.598 29.300 30.300 -0.671 0.000 0.867 181 R HN 0.415 nan 8.270 nan 0.000 0.465 182 F N 0.038 119.980 119.950 -0.013 0.000 2.682 182 F HA 0.418 4.945 4.527 -0.000 0.000 0.308 182 F C 0.955 176.747 175.800 -0.013 0.000 1.093 182 F CA 0.018 58.013 58.000 -0.007 0.000 1.244 182 F CB 1.427 40.428 39.000 0.003 0.000 1.052 182 F HN 0.099 nan 8.300 nan 0.000 0.573 183 G N 0.264 109.127 108.800 0.104 0.000 2.358 183 G HA2 0.466 4.426 3.960 -0.000 0.000 0.301 183 G HA3 0.466 4.426 3.960 -0.000 0.000 0.301 183 G C -1.860 173.040 174.900 -0.001 0.000 1.539 183 G CA -0.864 44.268 45.100 0.053 0.000 0.893 183 G HN -0.052 nan 8.290 nan 0.000 0.636 184 I N 0.863 121.420 120.570 -0.022 0.000 2.498 184 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 184 I C -1.061 175.022 176.117 -0.057 0.000 1.032 184 I CA -0.629 60.640 61.300 -0.052 0.000 1.073 184 I CB 2.443 40.410 38.000 -0.055 0.000 1.251 184 I HN 0.455 nan 8.210 nan 0.000 0.426 185 D N 4.135 124.485 120.400 -0.083 0.000 2.527 185 D HA 0.502 5.142 4.640 -0.000 0.000 0.233 185 D C -1.386 174.847 176.300 -0.112 0.000 1.063 185 D CA -0.346 53.602 54.000 -0.087 0.000 0.880 185 D CB 2.241 42.983 40.800 -0.097 0.000 1.457 185 D HN 0.541 nan 8.370 nan 0.000 0.475 186 Q N 1.899 121.639 119.800 -0.099 0.000 2.320 186 Q HA 0.392 4.732 4.340 -0.000 0.000 0.272 186 Q C -1.558 174.389 176.000 -0.087 0.000 1.023 186 Q CA -0.837 54.898 55.803 -0.113 0.000 0.855 186 Q CB 1.427 30.107 28.738 -0.096 0.000 1.367 186 Q HN 0.215 nan 8.270 nan 0.000 0.406 187 K N 1.715 122.056 120.400 -0.099 0.000 2.482 187 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 187 K C -1.224 175.361 176.600 -0.025 0.000 0.969 187 K CA -0.705 55.553 56.287 -0.049 0.000 0.842 187 K CB 2.317 34.798 32.500 -0.032 0.000 1.359 187 K HN 0.708 nan 8.250 nan 0.000 0.441 188 T N 0.482 115.058 114.554 0.035 0.000 2.855 188 T HA 0.543 4.893 4.350 -0.000 0.000 0.281 188 T C -0.601 174.202 174.700 0.171 0.000 1.007 188 T CA -0.639 61.528 62.100 0.112 0.000 1.009 188 T CB 1.632 70.562 68.868 0.103 0.000 0.983 188 T HN 0.171 nan 8.240 nan 0.000 0.455 189 V N 2.321 122.393 119.914 0.264 0.000 2.531 189 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 189 V C -0.028 176.246 176.094 0.300 0.000 1.034 189 V CA -0.930 61.520 62.300 0.250 0.000 0.865 189 V CB 1.798 33.767 31.823 0.244 0.000 0.995 189 V HN 0.897 nan 8.190 nan 0.000 0.424 190 E N 3.489 123.807 120.200 0.197 0.000 2.301 190 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 190 E C -1.381 175.205 176.600 -0.022 0.000 1.030 190 E CA -0.680 55.745 56.400 0.041 0.000 0.852 190 E CB 1.570 31.268 29.700 -0.004 0.000 1.060 190 E HN 0.536 nan 8.360 nan 0.000 0.401 191 L N 4.724 125.924 121.223 -0.038 0.000 2.372 191 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 191 L C -1.467 175.349 176.870 -0.089 0.000 0.989 191 L CA -0.417 54.387 54.840 -0.060 0.000 0.841 191 L CB 1.284 43.344 42.059 0.002 0.000 1.225 191 L HN 0.551 nan 8.230 nan 0.000 0.414 192 D N 3.740 124.087 120.400 -0.088 0.000 2.332 192 D HA 0.653 5.293 4.640 -0.000 0.000 0.252 192 D C -0.716 175.560 176.300 -0.041 0.000 1.050 192 D CA -0.592 53.381 54.000 -0.044 0.000 0.970 192 D CB 1.741 42.552 40.800 0.019 0.000 1.141 192 D HN 0.274 nan 8.370 nan 0.000 0.485 193 V N -0.816 119.080 119.914 -0.029 0.000 2.962 193 V HA 0.738 4.858 4.120 -0.000 0.000 0.313 193 V C 0.186 176.272 176.094 -0.014 0.000 1.099 193 V CA -1.373 60.907 62.300 -0.034 0.000 0.971 193 V CB 1.442 33.236 31.823 -0.049 0.000 1.028 193 V HN 0.956 nan 8.190 nan 0.000 0.430 194 A N 1.592 124.403 122.820 -0.015 0.000 2.445 194 A HA 0.554 4.874 4.320 -0.000 0.000 0.242 194 A C 0.267 177.846 177.584 -0.008 0.000 1.075 194 A CA 0.645 52.677 52.037 -0.009 0.000 0.777 194 A CB -0.108 18.885 19.000 -0.011 0.000 1.013 194 A HN 1.200 nan 8.150 nan 0.000 0.493 195 D N 0.000 120.396 120.400 -0.007 0.000 6.856 195 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 195 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 195 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683