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 3fik_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.358 32.600 -0.404 0.000 1.302 2 K N 0.178 120.469 120.400 -0.181 0.000 3.399 2 K HA 0.385 4.704 4.320 -0.000 0.000 0.266 2 K C -0.056 176.533 176.600 -0.018 0.000 1.604 2 K CA 0.729 56.983 56.287 -0.056 0.000 1.249 2 K CB -0.412 32.044 32.500 -0.073 0.000 2.455 2 K HN 0.755 nan 8.250 nan 0.000 0.543 3 T N -0.640 113.858 114.554 -0.092 0.000 2.922 3 T HA 0.577 4.927 4.350 -0.000 0.000 0.285 3 T C 0.411 174.997 174.700 -0.191 0.000 1.005 3 T CA -0.358 61.752 62.100 0.017 0.000 1.061 3 T CB 0.789 69.673 68.868 0.027 0.000 1.007 3 T HN 0.174 nan 8.240 nan 0.000 0.502 4 F N -0.722 119.246 119.950 0.031 0.000 2.838 4 F HA 0.293 4.820 4.527 -0.000 0.000 0.329 4 F C 1.574 177.329 175.800 -0.075 0.000 1.116 4 F CA -0.760 57.212 58.000 -0.047 0.000 1.155 4 F CB 0.548 39.503 39.000 -0.075 0.000 1.106 4 F HN 0.628 nan 8.300 nan 0.000 0.538 5 T N 1.726 116.374 114.554 0.158 0.000 2.946 5 T HA 0.401 4.751 4.350 -0.000 0.000 0.311 5 T C 0.596 175.351 174.700 0.092 0.000 1.063 5 T CA -0.059 62.144 62.100 0.170 0.000 1.139 5 T CB 0.352 69.334 68.868 0.191 0.000 0.994 5 T HN 0.268 nan 8.240 nan 0.000 0.547 6 A N 4.820 127.697 122.820 0.094 0.000 2.327 6 A HA 0.594 4.914 4.320 -0.000 0.000 0.255 6 A C 0.176 177.777 177.584 0.027 0.000 1.099 6 A CA -0.411 51.651 52.037 0.042 0.000 0.801 6 A CB 0.311 19.345 19.000 0.056 0.000 1.062 6 A HN 0.730 nan 8.150 nan 0.000 0.496 7 K N 0.588 120.994 120.400 0.010 0.000 2.123 7 K HA 0.451 4.770 4.320 -0.000 0.000 0.259 7 K C -2.344 174.247 176.600 -0.015 0.000 0.960 7 K CA -2.312 53.978 56.287 0.005 0.000 0.872 7 K CB 1.150 33.654 32.500 0.008 0.000 1.079 7 K HN 0.387 nan 8.250 nan 0.000 0.440 8 P HA 0.223 nan 4.420 nan 0.000 0.263 8 P C -0.245 177.043 177.300 -0.019 0.000 1.448 8 P CA 0.234 63.309 63.100 -0.042 0.000 0.983 8 P CB 0.511 32.176 31.700 -0.059 0.000 1.481 9 E N -0.592 119.606 120.200 -0.005 0.000 2.473 9 E HA 0.024 4.373 4.350 -0.000 0.000 0.204 9 E C 1.027 177.632 176.600 0.009 0.000 0.994 9 E CA 0.671 57.075 56.400 0.006 0.000 0.945 9 E CB 0.247 29.953 29.700 0.010 0.000 0.990 9 E HN 0.214 nan 8.360 nan 0.000 0.493 10 T N -1.547 113.010 114.554 0.005 0.000 3.085 10 T HA 0.200 4.550 4.350 -0.000 0.000 0.264 10 T C 0.734 175.439 174.700 0.009 0.000 1.019 10 T CA -0.381 61.724 62.100 0.009 0.000 0.910 10 T CB -0.291 68.581 68.868 0.007 0.000 1.059 10 T HN -0.011 nan 8.240 nan 0.000 0.542 11 V N -1.356 118.560 119.914 0.003 0.000 3.295 11 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 11 V C -0.473 175.624 176.094 0.004 0.000 1.068 11 V CA -1.112 61.185 62.300 -0.005 0.000 1.062 11 V CB 1.145 32.952 31.823 -0.027 0.000 1.162 11 V HN 0.082 nan 8.190 nan 0.000 0.456 12 K N 1.504 121.902 120.400 -0.004 0.000 2.501 12 K HA 0.642 4.962 4.320 -0.000 0.000 0.252 12 K C -1.186 175.410 176.600 -0.007 0.000 0.934 12 K CA -0.517 55.778 56.287 0.015 0.000 0.797 12 K CB 2.728 35.248 32.500 0.033 0.000 1.270 12 K HN 1.072 nan 8.250 nan 0.000 0.431 13 R N 0.147 120.642 120.500 -0.009 0.000 2.629 13 R HA 0.568 4.908 4.340 -0.000 0.000 0.266 13 R C -1.578 174.689 176.300 -0.055 0.000 1.051 13 R CA -0.940 55.111 56.100 -0.083 0.000 0.895 13 R CB 1.674 31.808 30.300 -0.276 0.000 1.246 13 R HN 0.523 nan 8.270 nan 0.000 0.459 14 D N 0.673 120.945 120.400 -0.213 0.000 2.579 14 D HA 0.502 5.142 4.640 -0.000 0.000 0.257 14 D C -1.462 174.355 176.300 -0.805 0.000 1.176 14 D CA -0.553 53.283 54.000 -0.274 0.000 0.914 14 D CB 1.345 42.056 40.800 -0.149 0.000 1.431 14 D HN 0.414 nan 8.370 nan 0.000 0.454 15 W N 1.318 122.298 121.300 -0.534 0.000 2.390 15 W HA 0.555 5.215 4.660 -0.000 0.000 0.312 15 W C -0.691 175.476 176.519 -0.586 0.000 1.123 15 W CA -0.303 56.778 57.345 -0.440 0.000 1.202 15 W CB 0.679 29.961 29.460 -0.296 0.000 1.251 15 W HN 0.212 nan 8.180 nan 0.000 0.511 16 Y N 0.791 121.158 120.300 0.112 0.000 2.634 16 Y HA 0.718 5.268 4.550 -0.000 0.000 0.340 16 Y C -0.338 175.578 175.900 0.027 0.000 1.058 16 Y CA -1.646 56.484 58.100 0.049 0.000 1.081 16 Y CB 1.968 40.425 38.460 -0.005 0.000 1.295 16 Y HN -0.096 nan 8.280 nan 0.000 0.487 17 V N 2.254 122.297 119.914 0.214 0.000 2.623 17 V HA 0.699 4.819 4.120 -0.000 0.000 0.304 17 V C -1.064 175.085 176.094 0.091 0.000 1.054 17 V CA -0.839 61.525 62.300 0.107 0.000 0.882 17 V CB 1.450 33.322 31.823 0.081 0.000 1.002 17 V HN 0.595 nan 8.190 nan 0.000 0.424 18 V N 0.601 120.557 119.914 0.070 0.000 3.087 18 V HA 0.926 5.046 4.120 -0.000 0.000 0.306 18 V C -1.365 174.757 176.094 0.047 0.000 1.187 18 V CA -0.552 61.776 62.300 0.046 0.000 0.999 18 V CB 2.183 34.025 31.823 0.031 0.000 1.049 18 V HN 0.846 nan 8.190 nan 0.000 0.431 19 D N 1.073 121.494 120.400 0.035 0.000 2.523 19 D HA 0.877 5.517 4.640 -0.000 0.000 0.236 19 D C -0.732 175.585 176.300 0.028 0.000 1.094 19 D CA 0.127 54.150 54.000 0.038 0.000 0.942 19 D CB 2.458 43.279 40.800 0.036 0.000 1.447 19 D HN 1.319 nan 8.370 nan 0.000 0.479 20 A N 0.745 123.584 122.820 0.031 0.000 2.427 20 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 20 A C -1.062 176.538 177.584 0.026 0.000 1.036 20 A CA -0.561 51.489 52.037 0.023 0.000 0.701 20 A CB 1.427 20.441 19.000 0.022 0.000 1.250 20 A HN 0.603 nan 8.150 nan 0.000 0.412 21 T N -0.802 113.762 114.554 0.017 0.000 3.031 21 T HA 0.574 4.924 4.350 -0.000 0.000 0.305 21 T C 0.721 175.424 174.700 0.005 0.000 0.985 21 T CA 0.235 62.345 62.100 0.016 0.000 1.008 21 T CB 0.815 69.693 68.868 0.017 0.000 1.005 21 T HN 2.522 nan 8.240 nan 0.000 0.444 22 G N 2.363 111.163 108.800 0.001 0.000 2.155 22 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 22 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 22 G C 0.159 175.047 174.900 -0.021 0.000 0.983 22 G CA 0.093 45.186 45.100 -0.012 0.000 0.676 22 G HN 0.833 nan 8.290 nan 0.000 0.528 23 K N 0.085 120.474 120.400 -0.019 0.000 2.107 23 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 23 K C 1.694 178.276 176.600 -0.030 0.000 1.012 23 K CA 0.227 56.502 56.287 -0.020 0.000 0.920 23 K CB 0.418 32.910 32.500 -0.013 0.000 1.033 23 K HN 0.090 nan 8.250 nan 0.000 0.478 24 T N 0.745 115.283 114.554 -0.026 0.000 2.777 24 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 24 T C 0.705 175.388 174.700 -0.028 0.000 1.040 24 T CA 0.555 62.638 62.100 -0.028 0.000 1.141 24 T CB -0.307 68.549 68.868 -0.020 0.000 0.868 24 T HN 0.569 nan 8.240 nan 0.000 0.444 25 L N 0.503 121.714 121.223 -0.021 0.000 3.601 25 L HA -0.205 4.135 4.340 -0.000 0.000 0.469 25 L C 0.960 177.826 176.870 -0.007 0.000 1.294 25 L CA 0.177 55.009 54.840 -0.013 0.000 0.829 25 L CB -2.035 40.014 42.059 -0.016 0.000 1.628 25 L HN 0.537 nan 8.230 nan 0.000 0.868 26 G N -1.070 107.725 108.800 -0.008 0.000 4.275 26 G HA2 0.092 4.052 3.960 -0.000 0.000 0.153 26 G HA3 0.092 4.052 3.960 -0.000 0.000 0.153 26 G C 0.856 175.751 174.900 -0.008 0.000 0.977 26 G CA -0.333 44.765 45.100 -0.003 0.000 0.809 26 G HN 0.172 nan 8.290 nan 0.000 0.528 27 R N 0.094 120.586 120.500 -0.013 0.000 2.432 27 R HA 0.513 4.853 4.340 -0.000 0.000 0.260 27 R C 0.851 177.137 176.300 -0.023 0.000 0.935 27 R CA 0.042 56.132 56.100 -0.017 0.000 1.080 27 R CB 0.200 30.490 30.300 -0.017 0.000 1.155 27 R HN 0.374 nan 8.270 nan 0.000 0.531 28 L N -1.282 119.926 121.223 -0.024 0.000 3.076 28 L HA 0.367 4.707 4.340 -0.000 0.000 0.271 28 L C 1.848 178.699 176.870 -0.032 0.000 1.152 28 L CA 0.617 55.439 54.840 -0.031 0.000 0.996 28 L CB 0.001 42.044 42.059 -0.026 0.000 1.453 28 L HN -0.018 nan 8.230 nan 0.000 0.571 29 A N 0.144 122.951 122.820 -0.022 0.000 1.898 29 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 29 A C 2.241 179.811 177.584 -0.023 0.000 1.181 29 A CA 2.267 54.292 52.037 -0.018 0.000 0.620 29 A CB -0.986 18.010 19.000 -0.007 0.000 0.819 29 A HN 0.452 nan 8.150 nan 0.000 0.442 30 T N -2.599 111.942 114.554 -0.022 0.000 3.051 30 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 30 T C 1.316 175.996 174.700 -0.033 0.000 1.127 30 T CA 1.335 63.422 62.100 -0.021 0.000 1.107 30 T CB -0.023 68.835 68.868 -0.017 0.000 0.898 30 T HN 0.438 nan 8.240 nan 0.000 0.517 31 E N 0.864 121.035 120.200 -0.049 0.000 2.290 31 E HA 0.268 4.617 4.350 -0.000 0.000 0.197 31 E C 2.150 178.692 176.600 -0.098 0.000 0.948 31 E CA 0.161 56.519 56.400 -0.072 0.000 0.895 31 E CB -0.111 29.541 29.700 -0.081 0.000 0.865 31 E HN 0.488 nan 8.360 nan 0.000 0.486 32 L N 0.824 121.998 121.223 -0.081 0.000 2.265 32 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 32 L C 2.396 179.233 176.870 -0.055 0.000 1.117 32 L CA 0.908 55.701 54.840 -0.079 0.000 0.782 32 L CB -0.482 41.543 42.059 -0.057 0.000 0.914 32 L HN 0.026 nan 8.230 nan 0.000 0.441 33 A N -0.120 122.677 122.820 -0.039 0.000 1.969 33 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 33 A C 2.331 179.908 177.584 -0.011 0.000 1.169 33 A CA 1.053 53.078 52.037 -0.020 0.000 0.635 33 A CB -0.197 18.795 19.000 -0.013 0.000 0.810 33 A HN 0.239 nan 8.150 nan 0.000 0.445 34 R N -0.775 119.712 120.500 -0.021 0.000 2.210 34 R HA 0.117 4.456 4.340 -0.000 0.000 0.203 34 R C 1.860 178.204 176.300 0.075 0.000 1.010 34 R CA 0.291 56.403 56.100 0.020 0.000 1.008 34 R CB -0.387 29.915 30.300 0.003 0.000 0.923 34 R HN 0.381 nan 8.270 nan 0.000 0.469 35 R N 0.720 121.173 120.500 -0.078 0.000 2.092 35 R HA 0.065 4.405 4.340 -0.000 0.000 0.231 35 R C 1.966 178.324 176.300 0.097 0.000 1.119 35 R CA 0.915 56.969 56.100 -0.078 0.000 0.970 35 R CB -0.410 29.801 30.300 -0.148 0.000 0.864 35 R HN 0.221 nan 8.270 nan 0.000 0.440 36 L N -0.077 121.158 121.223 0.020 0.000 2.607 36 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 36 L C 1.959 178.827 176.870 -0.002 0.000 1.123 36 L CA 0.116 54.950 54.840 -0.009 0.000 0.890 36 L CB 0.049 42.083 42.059 -0.042 0.000 1.103 36 L HN 0.025 nan 8.230 nan 0.000 0.468 37 R N 0.061 120.577 120.500 0.027 0.000 2.237 37 R HA 0.153 4.493 4.340 -0.000 0.000 0.195 37 R C 1.321 177.622 176.300 0.001 0.000 0.956 37 R CA 0.663 56.768 56.100 0.009 0.000 1.029 37 R CB 0.425 30.732 30.300 0.011 0.000 0.972 37 R HN 0.343 nan 8.270 nan 0.000 0.493 38 G N 1.805 110.645 108.800 0.067 0.000 2.136 38 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 38 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 38 G C -0.287 174.465 174.900 -0.246 0.000 0.989 38 G CA -0.049 44.975 45.100 -0.126 0.000 0.682 38 G HN 0.209 nan 8.290 nan 0.000 0.522 39 K N 0.925 121.317 120.400 -0.013 0.000 2.250 39 K HA 0.493 4.813 4.320 -0.000 0.000 0.285 39 K C 1.047 177.741 176.600 0.157 0.000 1.097 39 K CA 0.045 56.325 56.287 -0.010 0.000 0.913 39 K CB 0.233 32.736 32.500 0.006 0.000 1.179 39 K HN 0.771 nan 8.250 nan 0.000 0.462 40 H N 1.018 120.048 119.070 -0.067 0.000 1.796 40 H HA -0.081 4.474 4.556 -0.000 0.000 0.115 40 H C 0.420 175.714 175.328 -0.058 0.000 0.745 40 H CA -0.235 55.775 56.048 -0.063 0.000 0.412 40 H CB -0.679 29.047 29.762 -0.061 0.000 0.313 40 H HN 0.309 nan 8.280 nan 0.000 0.207 41 K N 2.195 122.212 120.400 -0.638 0.000 2.296 41 K HA 0.435 4.754 4.320 -0.000 0.000 0.200 41 K C 0.945 177.412 176.600 -0.221 0.000 1.048 41 K CA 0.804 56.843 56.287 -0.412 0.000 0.966 41 K CB 0.344 32.585 32.500 -0.432 0.000 0.754 41 K HN 0.440 nan 8.250 nan 0.000 0.466 42 A N 2.964 125.640 122.820 -0.241 0.000 2.578 42 A HA -0.181 4.139 4.320 -0.000 0.000 0.298 42 A C 1.283 178.686 177.584 -0.300 0.000 1.472 42 A CA 0.951 52.819 52.037 -0.281 0.000 0.734 42 A CB -1.383 17.456 19.000 -0.269 0.000 1.091 42 A HN 0.575 nan 8.150 nan 0.000 0.426 43 E N 0.441 120.520 120.200 -0.202 0.000 2.265 43 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 43 E C 0.656 177.323 176.600 0.113 0.000 0.996 43 E CA 1.653 58.023 56.400 -0.050 0.000 0.832 43 E CB -0.692 28.960 29.700 -0.080 0.000 0.756 43 E HN 1.535 nan 8.360 nan 0.000 0.491 44 Y N -0.314 119.960 120.300 -0.043 0.000 4.490 44 Y HA -0.214 4.336 4.550 -0.000 0.000 0.233 44 Y C -0.196 175.716 175.900 0.021 0.000 1.101 44 Y CA 1.172 59.269 58.100 -0.004 0.000 2.010 44 Y CB -2.259 36.221 38.460 0.033 0.000 1.622 44 Y HN 0.029 nan 8.280 nan 0.000 0.675 45 T N 0.551 115.159 114.554 0.089 0.000 3.011 45 T HA 0.348 4.698 4.350 -0.000 0.000 0.303 45 T C -1.939 172.779 174.700 0.030 0.000 0.997 45 T CA -0.758 61.374 62.100 0.053 0.000 1.007 45 T CB 2.891 71.705 68.868 -0.091 0.000 1.017 45 T HN -0.129 nan 8.240 nan 0.000 0.443 46 P HA 0.124 nan 4.420 nan 0.000 0.268 46 P C 0.725 178.095 177.300 0.117 0.000 1.248 46 P CA 0.213 63.368 63.100 0.092 0.000 0.851 46 P CB 0.298 32.061 31.700 0.105 0.000 1.238 47 H N -1.188 117.893 119.070 0.017 0.000 2.370 47 H HA 0.211 4.767 4.556 -0.000 0.000 0.304 47 H C 0.424 175.757 175.328 0.008 0.000 1.055 47 H CA 0.015 56.071 56.048 0.013 0.000 1.373 47 H CB -0.698 29.073 29.762 0.015 0.000 1.423 47 H HN -0.269 nan 8.280 nan 0.000 0.533 48 V N 2.642 122.400 119.914 -0.261 0.000 2.350 48 V HA 0.176 4.296 4.120 -0.000 0.000 0.276 48 V C -0.893 175.119 176.094 -0.136 0.000 1.028 48 V CA -0.638 61.551 62.300 -0.185 0.000 0.860 48 V CB 1.066 32.730 31.823 -0.264 0.000 0.990 48 V HN 0.375 nan 8.190 nan 0.000 0.453 49 D N 2.341 122.696 120.400 -0.076 0.000 2.268 49 D HA 0.597 5.237 4.640 -0.000 0.000 0.249 49 D C -0.089 176.165 176.300 -0.076 0.000 1.008 49 D CA -0.094 53.867 54.000 -0.065 0.000 0.939 49 D CB 1.592 42.370 40.800 -0.038 0.000 1.170 49 D HN 0.475 nan 8.370 nan 0.000 0.468 50 T N 0.525 115.030 114.554 -0.082 0.000 2.786 50 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 50 T C 0.568 175.208 174.700 -0.099 0.000 0.992 50 T CA -0.876 61.163 62.100 -0.101 0.000 0.954 50 T CB 1.405 70.207 68.868 -0.110 0.000 0.934 50 T HN 0.369 nan 8.240 nan 0.000 0.440 51 G N 1.793 110.502 108.800 -0.150 0.000 2.489 51 G HA2 0.543 4.503 3.960 -0.000 0.000 0.271 51 G HA3 0.543 4.503 3.960 -0.000 0.000 0.271 51 G C -0.779 173.982 174.900 -0.231 0.000 1.427 51 G CA -0.343 44.645 45.100 -0.185 0.000 1.057 51 G HN 0.650 nan 8.290 nan 0.000 0.532 52 D N -2.322 117.888 120.400 -0.315 0.000 2.599 52 D HA 0.299 4.939 4.640 -0.000 0.000 0.252 52 D C -1.516 174.443 176.300 -0.568 0.000 1.232 52 D CA -0.222 53.555 54.000 -0.372 0.000 0.819 52 D CB 1.883 42.664 40.800 -0.032 0.000 1.401 52 D HN 0.202 nan 8.370 nan 0.000 0.429 53 Y N 0.533 120.471 120.300 -0.603 0.000 2.342 53 Y HA 0.664 5.214 4.550 -0.000 0.000 0.334 53 Y C 0.269 175.815 175.900 -0.590 0.000 1.067 53 Y CA -0.561 56.981 58.100 -0.931 0.000 1.128 53 Y CB 1.499 38.681 38.460 -2.130 0.000 1.200 53 Y HN 0.237 nan 8.280 nan 0.000 0.464 54 I N 3.003 123.460 120.570 -0.189 0.000 2.984 54 I HA 0.557 4.727 4.170 -0.000 0.000 0.303 54 I C -1.871 174.259 176.117 0.022 0.000 1.381 54 I CA -0.744 60.552 61.300 -0.008 0.000 0.988 54 I CB 2.193 40.221 38.000 0.046 0.000 1.307 54 I HN 0.501 nan 8.210 nan 0.000 0.460 55 I N 6.320 126.933 120.570 0.071 0.000 2.500 55 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 55 I C -1.059 175.112 176.117 0.091 0.000 1.063 55 I CA -0.827 60.528 61.300 0.092 0.000 1.062 55 I CB 1.835 39.874 38.000 0.064 0.000 1.223 55 I HN 0.068 nan 8.210 nan 0.000 0.435 56 V N 6.865 126.839 119.914 0.100 0.000 2.383 56 V HA 0.262 4.382 4.120 -0.000 0.000 0.275 56 V C 0.825 176.985 176.094 0.111 0.000 1.036 56 V CA -0.402 61.950 62.300 0.087 0.000 0.889 56 V CB 1.445 33.307 31.823 0.065 0.000 0.985 56 V HN 0.626 nan 8.190 nan 0.000 0.459 57 L N 4.841 126.121 121.223 0.096 0.000 2.645 57 L HA 0.278 4.618 4.340 -0.000 0.000 0.234 57 L C 0.549 177.472 176.870 0.089 0.000 1.165 57 L CA 0.134 55.034 54.840 0.100 0.000 0.944 57 L CB -0.837 41.272 42.059 0.083 0.000 1.149 57 L HN 0.975 nan 8.230 nan 0.000 0.446 58 N N -2.063 116.690 118.700 0.088 0.000 2.927 58 N HA 0.646 5.386 4.740 -0.000 0.000 0.248 58 N C -0.574 174.986 175.510 0.083 0.000 1.443 58 N CA -0.397 52.702 53.050 0.082 0.000 0.870 58 N CB 1.634 40.165 38.487 0.073 0.000 1.444 58 N HN -0.186 nan 8.380 nan 0.000 0.519 59 A N -0.473 122.397 122.820 0.083 0.000 2.519 59 A HA 0.357 4.677 4.320 -0.000 0.000 0.236 59 A C -0.721 176.928 177.584 0.110 0.000 0.875 59 A CA 0.157 52.247 52.037 0.088 0.000 1.172 59 A CB -0.691 18.337 19.000 0.047 0.000 1.211 59 A HN 0.881 nan 8.150 nan 0.000 0.454 60 D N -1.881 118.591 120.400 0.121 0.000 2.912 60 D HA 0.111 4.750 4.640 -0.000 0.000 0.297 60 D C 0.040 176.406 176.300 0.111 0.000 1.636 60 D CA -0.105 53.964 54.000 0.116 0.000 0.868 60 D CB -0.661 40.168 40.800 0.049 0.000 1.484 60 D HN 0.155 nan 8.370 nan 0.000 0.423 61 K N 0.387 120.853 120.400 0.110 0.000 2.644 61 K HA 0.385 4.705 4.320 -0.000 0.000 0.198 61 K C -1.095 175.548 176.600 0.072 0.000 1.113 61 K CA -0.253 56.082 56.287 0.081 0.000 1.073 61 K CB 2.632 35.168 32.500 0.060 0.000 0.811 61 K HN 0.108 nan 8.250 nan 0.000 0.508 62 V N 0.559 120.528 119.914 0.092 0.000 2.760 62 V HA 0.841 4.961 4.120 -0.000 0.000 0.309 62 V C -1.822 174.258 176.094 -0.022 0.000 1.077 62 V CA -0.506 61.819 62.300 0.041 0.000 0.910 62 V CB 1.820 33.671 31.823 0.047 0.000 1.008 62 V HN 0.221 nan 8.190 nan 0.000 0.424 63 A N 4.393 127.163 122.820 -0.083 0.000 2.515 63 A HA 0.826 5.146 4.320 -0.000 0.000 0.298 63 A C -0.482 177.017 177.584 -0.141 0.000 1.059 63 A CA 0.016 51.959 52.037 -0.156 0.000 0.698 63 A CB 2.249 21.204 19.000 -0.074 0.000 1.289 63 A HN 1.150 nan 8.150 nan 0.000 0.404 64 V N 0.178 119.986 119.914 -0.176 0.000 3.229 64 V HA 0.182 4.302 4.120 -0.000 0.000 0.239 64 V C 1.118 177.157 176.094 -0.092 0.000 1.390 64 V CA 1.360 63.591 62.300 -0.115 0.000 1.231 64 V CB -0.751 30.997 31.823 -0.124 0.000 1.025 64 V HN 1.997 nan 8.190 nan 0.000 0.461 65 T N -0.629 113.857 114.554 -0.113 0.000 0.541 65 T HA 0.015 4.365 4.350 -0.000 0.000 0.774 65 T C 1.366 176.041 174.700 -0.042 0.000 0.992 65 T CA 1.341 63.398 62.100 -0.072 0.000 4.077 65 T CB -1.598 67.239 68.868 -0.052 0.000 2.303 65 T HN 2.132 nan 8.240 nan 0.000 0.398 66 G N 1.678 110.463 108.800 -0.026 0.000 3.329 66 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.220 66 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.220 66 G C 0.551 175.443 174.900 -0.013 0.000 1.358 66 G CA 1.186 46.276 45.100 -0.017 0.000 0.856 66 G HN 2.413 nan 8.290 nan 0.000 0.551 67 N N -1.763 116.928 118.700 -0.016 0.000 1.837 67 N HA 0.127 4.867 4.740 -0.000 0.000 0.228 67 N C 0.869 176.370 175.510 -0.016 0.000 1.442 67 N CA 0.510 53.553 53.050 -0.013 0.000 0.706 67 N CB -0.281 38.199 38.487 -0.010 0.000 1.030 67 N HN 0.409 nan 8.380 nan 0.000 0.553 68 K N 0.645 121.033 120.400 -0.019 0.000 2.487 68 K HA 0.203 4.523 4.320 -0.000 0.000 0.192 68 K C 0.558 177.157 176.600 -0.003 0.000 1.027 68 K CA 0.691 56.972 56.287 -0.011 0.000 1.054 68 K CB 0.149 32.637 32.500 -0.019 0.000 0.824 68 K HN 0.440 nan 8.250 nan 0.000 0.510 69 R N -2.300 118.189 120.500 -0.018 0.000 2.371 69 R HA 0.005 4.344 4.340 -0.000 0.000 0.261 69 R C 1.291 177.628 176.300 0.061 0.000 0.768 69 R CA 0.289 56.408 56.100 0.030 0.000 0.992 69 R CB -0.664 29.482 30.300 -0.257 0.000 1.687 69 R HN -0.000 nan 8.270 nan 0.000 0.463 70 T N -1.435 113.129 114.554 0.017 0.000 3.035 70 T HA 0.041 4.391 4.350 -0.000 0.000 0.259 70 T C 0.665 175.381 174.700 0.026 0.000 1.078 70 T CA 1.170 63.290 62.100 0.035 0.000 1.132 70 T CB -0.171 68.705 68.868 0.014 0.000 0.900 70 T HN 0.491 nan 8.240 nan 0.000 0.480 71 D N -0.958 119.440 120.400 -0.004 0.000 2.640 71 D HA 0.148 4.788 4.640 -0.000 0.000 0.282 71 D C 0.017 176.273 176.300 -0.074 0.000 1.558 71 D CA -0.625 53.359 54.000 -0.026 0.000 0.820 71 D CB -0.186 40.607 40.800 -0.012 0.000 1.243 71 D HN 0.276 nan 8.370 nan 0.000 0.456 72 K N 1.953 122.289 120.400 -0.107 0.000 2.250 72 K HA 0.412 4.732 4.320 -0.000 0.000 0.280 72 K C -0.812 175.444 176.600 -0.573 0.000 1.098 72 K CA -0.518 55.634 56.287 -0.226 0.000 0.916 72 K CB 0.805 33.239 32.500 -0.110 0.000 1.209 72 K HN -0.041 nan 8.250 nan 0.000 0.461 73 V N 4.609 124.140 119.914 -0.638 0.000 2.837 73 V HA 0.373 4.493 4.120 -0.000 0.000 0.310 73 V C -0.787 174.494 176.094 -1.354 0.000 1.059 73 V CA -0.606 61.189 62.300 -0.842 0.000 1.004 73 V CB 0.901 32.424 31.823 -0.499 0.000 1.045 73 V HN 0.601 nan 8.190 nan 0.000 0.465 74 Y N 1.123 121.054 120.300 -0.614 0.000 2.421 74 Y HA 0.653 5.203 4.550 -0.000 0.000 0.339 74 Y C -0.746 174.634 175.900 -0.868 0.000 0.996 74 Y CA -0.698 57.098 58.100 -0.507 0.000 1.046 74 Y CB 1.536 39.935 38.460 -0.101 0.000 1.226 74 Y HN 0.477 nan 8.280 nan 0.000 0.445 75 Y N 1.280 121.480 120.300 -0.166 0.000 2.567 75 Y HA 0.693 5.243 4.550 -0.000 0.000 0.333 75 Y C -0.357 175.251 175.900 -0.488 0.000 1.106 75 Y CA -1.140 56.699 58.100 -0.435 0.000 1.157 75 Y CB 1.688 40.050 38.460 -0.164 0.000 1.277 75 Y HN 0.629 nan 8.280 nan 0.000 0.490 76 H N -2.743 116.458 119.070 0.218 0.000 3.094 76 H HA 0.326 4.882 4.556 -0.000 0.000 0.346 76 H C -1.802 173.609 175.328 0.137 0.000 1.238 76 H CA -1.037 55.108 56.048 0.162 0.000 1.209 76 H CB 0.537 30.358 29.762 0.098 0.000 1.911 76 H HN 0.622 nan 8.280 nan 0.000 0.540 77 H N 0.633 119.821 119.070 0.197 0.000 2.652 77 H HA 0.172 4.728 4.556 -0.000 0.000 0.349 77 H C 1.137 176.548 175.328 0.139 0.000 1.099 77 H CA 0.744 56.873 56.048 0.135 0.000 1.417 77 H CB 1.263 31.082 29.762 0.095 0.000 1.457 77 H HN 0.877 nan 8.280 nan 0.000 0.568 78 T N 0.778 114.898 114.554 -0.722 0.000 2.929 78 T HA -0.038 4.312 4.350 -0.000 0.000 0.271 78 T C 1.671 176.325 174.700 -0.078 0.000 1.085 78 T CA 0.757 62.683 62.100 -0.289 0.000 1.125 78 T CB -0.574 68.137 68.868 -0.262 0.000 0.874 78 T HN 0.918 nan 8.240 nan 0.000 0.494 79 G N 1.111 109.924 108.800 0.022 0.000 2.198 79 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 79 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 79 G C -0.003 175.037 174.900 0.233 0.000 1.025 79 G CA 0.478 45.709 45.100 0.218 0.000 0.769 79 G HN 1.210 nan 8.290 nan 0.000 0.507 80 H N -1.806 117.321 119.070 0.094 0.000 3.143 80 H HA 0.427 4.983 4.556 -0.000 0.000 0.303 80 H C 0.310 175.680 175.328 0.071 0.000 1.109 80 H CA 0.183 56.268 56.048 0.062 0.000 1.494 80 H CB 0.032 29.808 29.762 0.024 0.000 2.132 80 H HN 1.247 nan 8.280 nan 0.000 0.433 81 I N 2.014 122.344 120.570 -0.400 0.000 5.050 81 I HA -0.291 3.879 4.170 -0.000 0.000 0.087 81 I C 0.736 176.839 176.117 -0.022 0.000 0.929 81 I CA 1.796 62.934 61.300 -0.271 0.000 1.639 81 I CB -0.532 37.231 38.000 -0.394 0.000 1.365 81 I HN 0.978 nan 8.210 nan 0.000 0.279 82 G N 0.157 108.955 108.800 -0.003 0.000 2.684 82 G HA2 0.545 4.504 3.960 -0.000 0.000 0.255 82 G HA3 0.545 4.504 3.960 -0.000 0.000 0.255 82 G C 0.069 175.000 174.900 0.053 0.000 1.219 82 G CA 0.321 45.459 45.100 0.064 0.000 0.901 82 G HN 2.045 nan 8.290 nan 0.000 0.548 83 G N -1.722 107.118 108.800 0.066 0.000 2.381 83 G HA2 0.415 4.375 3.960 -0.000 0.000 0.672 83 G HA3 0.415 4.375 3.960 -0.000 0.000 0.672 83 G C -1.560 173.315 174.900 -0.042 0.000 1.324 83 G CA -0.080 45.019 45.100 -0.001 0.000 0.975 83 G HN 1.515 nan 8.290 nan 0.000 0.593 84 I N -0.623 119.926 120.570 -0.035 0.000 2.787 84 I HA 0.633 4.803 4.170 -0.000 0.000 0.294 84 I C -0.755 175.379 176.117 0.029 0.000 1.365 84 I CA -0.880 60.417 61.300 -0.005 0.000 1.029 84 I CB 2.109 40.144 38.000 0.058 0.000 1.313 84 I HN 0.667 nan 8.210 nan 0.000 0.431 85 K N 5.755 126.194 120.400 0.065 0.000 2.138 85 K HA 0.643 4.963 4.320 -0.000 0.000 0.263 85 K C -1.140 175.453 176.600 -0.013 0.000 0.965 85 K CA -0.806 55.552 56.287 0.117 0.000 0.868 85 K CB 1.337 34.022 32.500 0.309 0.000 1.083 85 K HN 0.497 nan 8.250 nan 0.000 0.443 86 Q N 1.147 120.946 119.800 -0.001 0.000 2.375 86 Q HA 0.780 5.120 4.340 -0.000 0.000 0.271 86 Q C -1.453 174.525 176.000 -0.036 0.000 1.074 86 Q CA -1.126 54.603 55.803 -0.123 0.000 0.808 86 Q CB 2.367 31.113 28.738 0.013 0.000 1.327 86 Q HN 0.589 nan 8.270 nan 0.000 0.441 87 A N 1.096 123.870 122.820 -0.077 0.000 2.574 87 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 87 A C -1.065 176.563 177.584 0.074 0.000 1.062 87 A CA -0.412 51.678 52.037 0.089 0.000 0.686 87 A CB 2.279 21.446 19.000 0.280 0.000 1.285 87 A HN 0.754 nan 8.150 nan 0.000 0.403 88 T N -0.404 114.223 114.554 0.121 0.000 2.926 88 T HA 0.509 4.859 4.350 -0.000 0.000 0.289 88 T C 0.835 175.727 174.700 0.321 0.000 1.054 88 T CA -0.172 62.038 62.100 0.182 0.000 1.015 88 T CB 0.772 69.670 68.868 0.049 0.000 1.167 88 T HN 0.849 nan 8.240 nan 0.000 0.526 89 F N 1.594 121.715 119.950 0.285 0.000 2.091 89 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 89 F C 2.112 177.967 175.800 0.092 0.000 1.103 89 F CA 2.260 60.371 58.000 0.185 0.000 1.228 89 F CB -0.053 39.045 39.000 0.163 0.000 0.984 89 F HN 0.732 nan 8.300 nan 0.000 0.477 90 E N 0.164 120.489 120.200 0.208 0.000 2.147 90 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 90 E C 2.175 178.766 176.600 -0.015 0.000 1.005 90 E CA 1.672 58.128 56.400 0.093 0.000 0.810 90 E CB -0.363 29.406 29.700 0.115 0.000 0.736 90 E HN 0.501 nan 8.360 nan 0.000 0.460 91 E N -0.284 119.914 120.200 -0.003 0.000 2.122 91 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 91 E C 1.495 178.055 176.600 -0.066 0.000 0.977 91 E CA 0.702 57.095 56.400 -0.011 0.000 0.820 91 E CB 0.081 29.799 29.700 0.030 0.000 0.770 91 E HN 0.311 nan 8.360 nan 0.000 0.462 92 M N 0.486 120.017 119.600 -0.116 0.000 2.561 92 M HA 0.067 4.547 4.480 -0.000 0.000 0.238 92 M C 1.215 177.343 176.300 -0.287 0.000 1.131 92 M CA 0.256 55.457 55.300 -0.166 0.000 1.046 92 M CB 0.270 32.790 32.600 -0.133 0.000 1.532 92 M HN 0.084 nan 8.290 nan 0.000 0.497 93 I N -4.378 115.992 120.570 -0.334 0.000 4.147 93 I HA 0.470 4.640 4.170 -0.000 0.000 0.329 93 I C 1.378 177.399 176.117 -0.161 0.000 1.424 93 I CA -0.027 61.078 61.300 -0.324 0.000 1.127 93 I CB -0.209 37.490 38.000 -0.502 0.000 1.128 93 I HN -0.050 nan 8.210 nan 0.000 0.417 94 A N 1.053 123.804 122.820 -0.115 0.000 2.140 94 A HA 0.357 4.677 4.320 -0.000 0.000 0.209 94 A C 1.363 178.911 177.584 -0.059 0.000 1.181 94 A CA 0.046 52.044 52.037 -0.064 0.000 0.824 94 A CB 0.098 19.073 19.000 -0.041 0.000 0.879 94 A HN 0.345 nan 8.150 nan 0.000 0.480 95 R N -0.011 120.445 120.500 -0.073 0.000 2.407 95 R HA 0.471 4.811 4.340 -0.000 0.000 0.298 95 R C -0.641 175.613 176.300 -0.076 0.000 1.166 95 R CA -0.586 55.478 56.100 -0.060 0.000 1.006 95 R CB 0.012 30.282 30.300 -0.050 0.000 1.145 95 R HN 0.300 nan 8.270 nan 0.000 0.538 96 R N 3.838 124.297 120.500 -0.068 0.000 2.690 96 R HA -0.071 4.269 4.340 -0.000 0.000 0.306 96 R C -2.071 174.173 176.300 -0.094 0.000 0.979 96 R CA -0.160 55.901 56.100 -0.066 0.000 0.761 96 R CB -0.162 30.106 30.300 -0.053 0.000 2.077 96 R HN 0.499 nan 8.270 nan 0.000 0.486 97 P HA -0.124 nan 4.420 nan 0.000 0.220 97 P C -0.447 176.795 177.300 -0.096 0.000 1.148 97 P CA 1.171 64.188 63.100 -0.140 0.000 0.803 97 P CB 0.162 31.804 31.700 -0.097 0.000 0.782 98 E N 0.763 120.935 120.200 -0.047 0.000 1.842 98 E HA 0.076 4.426 4.350 -0.000 0.000 0.278 98 E C 1.030 177.618 176.600 -0.021 0.000 1.171 98 E CA 0.016 56.405 56.400 -0.019 0.000 1.127 98 E CB -0.387 29.314 29.700 0.003 0.000 1.100 98 E HN 0.326 nan 8.360 nan 0.000 0.456 99 R N -0.457 120.022 120.500 -0.035 0.000 2.289 99 R HA -0.031 4.309 4.340 -0.000 0.000 0.176 99 R C 0.491 176.758 176.300 -0.054 0.000 0.625 99 R CA 0.235 56.319 56.100 -0.027 0.000 0.896 99 R CB -0.774 29.503 30.300 -0.037 0.000 1.430 99 R HN 0.218 nan 8.270 nan 0.000 0.473 100 V N 0.230 120.105 119.914 -0.064 0.000 3.633 100 V HA 0.261 4.381 4.120 -0.000 0.000 0.283 100 V C 1.554 177.623 176.094 -0.042 0.000 1.305 100 V CA 0.145 62.393 62.300 -0.087 0.000 1.153 100 V CB -0.135 31.701 31.823 0.023 0.000 0.950 100 V HN 0.448 nan 8.190 nan 0.000 0.432 101 I N -1.920 118.643 120.570 -0.012 0.000 4.181 101 I HA 0.317 4.487 4.170 -0.000 0.000 0.331 101 I C 1.671 177.790 176.117 0.005 0.000 1.312 101 I CA 0.502 61.804 61.300 0.003 0.000 1.146 101 I CB -0.356 37.651 38.000 0.011 0.000 1.074 101 I HN 0.297 nan 8.210 nan 0.000 0.402 102 E N 1.856 122.065 120.200 0.015 0.000 2.122 102 E HA 0.109 4.459 4.350 -0.000 0.000 0.190 102 E C 2.251 178.880 176.600 0.047 0.000 0.977 102 E CA 0.937 57.365 56.400 0.048 0.000 0.820 102 E CB 0.132 29.895 29.700 0.105 0.000 0.770 102 E HN 0.453 nan 8.360 nan 0.000 0.462 103 I N 1.446 122.029 120.570 0.022 0.000 2.394 103 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 103 I C 2.436 178.569 176.117 0.026 0.000 1.136 103 I CA 0.685 62.000 61.300 0.026 0.000 1.425 103 I CB -0.281 37.693 38.000 -0.043 0.000 1.079 103 I HN 0.052 nan 8.210 nan 0.000 0.425 104 A N 0.711 123.535 122.820 0.007 0.000 2.067 104 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 104 A C 1.976 179.575 177.584 0.025 0.000 1.158 104 A CA 1.672 53.718 52.037 0.016 0.000 0.661 104 A CB -0.419 18.585 19.000 0.007 0.000 0.801 104 A HN 0.405 nan 8.150 nan 0.000 0.452 105 V N -4.356 115.574 119.914 0.027 0.000 3.330 105 V HA 0.338 4.458 4.120 -0.000 0.000 0.309 105 V C 1.404 177.520 176.094 0.036 0.000 1.481 105 V CA 0.658 62.973 62.300 0.025 0.000 1.068 105 V CB 0.015 31.846 31.823 0.013 0.000 0.935 105 V HN 0.202 nan 8.190 nan 0.000 0.453 106 K N 2.714 123.143 120.400 0.048 0.000 2.025 106 K HA 0.147 4.467 4.320 -0.000 0.000 0.207 106 K C 1.934 178.566 176.600 0.053 0.000 1.049 106 K CA 2.063 58.385 56.287 0.058 0.000 0.933 106 K CB -0.845 31.697 32.500 0.071 0.000 0.714 106 K HN 0.528 nan 8.250 nan 0.000 0.438 107 G N -0.511 108.320 108.800 0.052 0.000 2.920 107 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.208 107 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.208 107 G C 1.079 176.000 174.900 0.035 0.000 1.159 107 G CA 0.042 45.169 45.100 0.045 0.000 0.784 107 G HN 0.234 nan 8.290 nan 0.000 0.535 108 M N 0.166 119.785 119.600 0.032 0.000 2.502 108 M HA 0.321 4.801 4.480 -0.000 0.000 0.243 108 M C 0.130 176.443 176.300 0.022 0.000 1.130 108 M CA 0.274 55.588 55.300 0.023 0.000 1.055 108 M CB 0.336 32.946 32.600 0.018 0.000 1.457 108 M HN -0.016 nan 8.290 nan 0.000 0.488 109 L N 2.428 123.668 121.223 0.028 0.000 2.276 109 L HA 0.310 4.650 4.340 -0.000 0.000 0.286 109 L C -1.849 175.037 176.870 0.027 0.000 1.061 109 L CA -1.448 53.409 54.840 0.029 0.000 0.807 109 L CB 0.356 42.440 42.059 0.040 0.000 1.177 109 L HN 0.002 nan 8.230 nan 0.000 0.429 110 P HA 0.459 nan 4.420 nan 0.000 0.340 110 P C -0.928 176.386 177.300 0.023 0.000 1.299 110 P CA -0.530 62.583 63.100 0.022 0.000 0.813 110 P CB 0.808 32.519 31.700 0.018 0.000 1.911 111 K N -3.016 117.397 120.400 0.022 0.000 1.394 111 K HA -0.084 4.236 4.320 -0.000 0.000 0.710 111 K C 0.769 177.383 176.600 0.024 0.000 1.860 111 K CA 0.927 57.227 56.287 0.023 0.000 1.178 111 K CB -1.969 30.545 32.500 0.023 0.000 2.111 111 K HN 0.805 nan 8.250 nan 0.000 0.526 112 G N -1.216 107.598 108.800 0.024 0.000 3.320 112 G HA2 0.144 4.104 3.960 -0.000 0.000 0.180 112 G HA3 0.144 4.104 3.960 -0.000 0.000 0.180 112 G C -2.023 172.891 174.900 0.022 0.000 1.267 112 G CA 0.264 45.377 45.100 0.022 0.000 0.822 112 G HN 0.437 nan 8.290 nan 0.000 0.681 113 P HA 0.162 nan 4.420 nan 0.000 0.217 113 P C 1.241 178.557 177.300 0.026 0.000 1.151 113 P CA 0.821 63.935 63.100 0.023 0.000 0.828 113 P CB 0.099 31.814 31.700 0.025 0.000 0.788 114 L N -2.095 119.144 121.223 0.026 0.000 2.818 114 L HA 0.338 4.678 4.340 -0.000 0.000 0.243 114 L C 1.819 178.706 176.870 0.028 0.000 1.185 114 L CA 0.006 54.861 54.840 0.024 0.000 0.988 114 L CB -0.221 41.848 42.059 0.016 0.000 1.292 114 L HN -0.006 nan 8.230 nan 0.000 0.519 115 G N 0.061 108.880 108.800 0.033 0.000 2.683 115 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.213 115 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.213 115 G C 1.650 176.584 174.900 0.056 0.000 1.142 115 G CA -0.009 45.115 45.100 0.041 0.000 0.793 115 G HN 0.195 nan 8.290 nan 0.000 0.534 116 R N 1.056 121.585 120.500 0.049 0.000 2.075 116 R HA 0.235 4.575 4.340 -0.000 0.000 0.226 116 R C 2.341 178.697 176.300 0.094 0.000 1.114 116 R CA 1.499 57.633 56.100 0.056 0.000 0.972 116 R CB -0.500 29.818 30.300 0.030 0.000 0.869 116 R HN 0.118 nan 8.270 nan 0.000 0.437 117 A N -0.292 122.571 122.820 0.071 0.000 2.238 117 A HA 0.139 4.458 4.320 -0.000 0.000 0.208 117 A C 1.496 179.116 177.584 0.059 0.000 1.177 117 A CA 0.258 52.337 52.037 0.070 0.000 0.804 117 A CB -0.379 18.642 19.000 0.036 0.000 0.823 117 A HN 0.352 nan 8.150 nan 0.000 0.482 118 M N -1.689 117.954 119.600 0.071 0.000 2.561 118 M HA 0.161 4.641 4.480 -0.000 0.000 0.238 118 M C 1.317 177.668 176.300 0.086 0.000 1.131 118 M CA 0.278 55.606 55.300 0.046 0.000 1.046 118 M CB -0.068 32.554 32.600 0.036 0.000 1.532 118 M HN 0.568 nan 8.290 nan 0.000 0.497 119 F N 0.837 120.783 119.950 -0.006 0.000 2.293 119 F HA -0.006 4.520 4.527 -0.000 0.000 0.297 119 F C 1.991 177.791 175.800 0.001 0.000 1.089 119 F CA 1.442 59.442 58.000 0.001 0.000 1.377 119 F CB 0.141 39.145 39.000 0.007 0.000 1.051 119 F HN -0.042 nan 8.300 nan 0.000 0.511 120 R N -0.385 120.138 120.500 0.039 0.000 2.312 120 R HA 0.094 4.434 4.340 -0.000 0.000 0.205 120 R C 1.407 177.670 176.300 -0.063 0.000 0.904 120 R CA 0.336 56.445 56.100 0.015 0.000 1.052 120 R CB 0.103 30.451 30.300 0.080 0.000 1.014 120 R HN 0.220 nan 8.270 nan 0.000 0.503 121 K N 0.205 120.535 120.400 -0.117 0.000 2.354 121 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 121 K C 0.316 176.810 176.600 -0.177 0.000 1.038 121 K CA -0.105 56.071 56.287 -0.185 0.000 1.052 121 K CB 0.594 32.983 32.500 -0.184 0.000 0.861 121 K HN -0.039 nan 8.250 nan 0.000 0.535 122 L N 2.842 123.946 121.223 -0.198 0.000 2.385 122 L HA 0.186 4.526 4.340 -0.000 0.000 0.281 122 L C -1.094 175.641 176.870 -0.224 0.000 1.106 122 L CA 0.724 55.428 54.840 -0.228 0.000 0.856 122 L CB -0.084 41.784 42.059 -0.318 0.000 1.186 122 L HN 0.074 nan 8.230 nan 0.000 0.453 123 K N 4.411 124.741 120.400 -0.116 0.000 2.541 123 K HA 0.377 4.697 4.320 -0.000 0.000 0.250 123 K C 0.166 176.783 176.600 0.028 0.000 0.950 123 K CA -0.725 55.540 56.287 -0.038 0.000 0.805 123 K CB 2.579 35.080 32.500 0.002 0.000 1.166 123 K HN 0.373 nan 8.250 nan 0.000 0.430 124 V N 1.664 121.616 119.914 0.062 0.000 2.504 124 V HA 0.028 4.148 4.120 -0.000 0.000 0.215 124 V C 0.517 176.762 176.094 0.251 0.000 1.123 124 V CA 0.432 62.795 62.300 0.105 0.000 1.143 124 V CB -0.556 31.303 31.823 0.060 0.000 0.743 124 V HN 0.960 nan 8.190 nan 0.000 0.494 125 Y N -0.428 119.930 120.300 0.096 0.000 3.402 125 Y HA -0.112 4.437 4.550 -0.000 0.000 0.211 125 Y C 0.403 176.362 175.900 0.098 0.000 1.681 125 Y CA -0.351 57.824 58.100 0.125 0.000 1.562 125 Y CB -1.210 37.381 38.460 0.218 0.000 1.579 125 Y HN 0.493 nan 8.280 nan 0.000 0.539 126 A N 1.042 124.020 122.820 0.263 0.000 2.498 126 A HA 0.457 4.777 4.320 -0.000 0.000 0.239 126 A C 1.439 179.129 177.584 0.177 0.000 1.068 126 A CA 1.134 53.274 52.037 0.171 0.000 0.766 126 A CB 0.052 19.114 19.000 0.105 0.000 1.003 126 A HN 1.806 nan 8.150 nan 0.000 0.497 127 G N 0.957 109.830 108.800 0.121 0.000 2.159 127 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.170 127 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.170 127 G C 0.116 175.055 174.900 0.065 0.000 1.007 127 G CA 0.211 45.365 45.100 0.091 0.000 0.672 127 G HN 1.593 nan 8.290 nan 0.000 0.507 128 N N -0.046 118.688 118.700 0.057 0.000 2.758 128 N HA -0.113 4.627 4.740 -0.000 0.000 0.248 128 N C 0.036 175.518 175.510 -0.047 0.000 1.076 128 N CA 1.827 54.892 53.050 0.025 0.000 0.696 128 N CB -0.611 37.887 38.487 0.019 0.000 0.979 128 N HN 1.222 nan 8.380 nan 0.000 0.550 129 E N 0.088 120.220 120.200 -0.113 0.000 2.412 129 E HA 0.667 5.017 4.350 -0.000 0.000 0.279 129 E C -0.795 175.390 176.600 -0.692 0.000 0.984 129 E CA -0.740 55.470 56.400 -0.317 0.000 0.788 129 E CB 1.618 31.206 29.700 -0.188 0.000 1.277 129 E HN 0.404 nan 8.360 nan 0.000 0.455 130 H N -0.849 117.766 119.070 -0.759 0.000 3.068 130 H HA 0.492 5.048 4.556 -0.000 0.000 0.342 130 H C -0.746 174.174 175.328 -0.680 0.000 1.284 130 H CA -0.675 54.652 56.048 -1.202 0.000 1.181 130 H CB 0.474 29.954 29.762 -0.469 0.000 1.898 130 H HN 0.453 nan 8.280 nan 0.000 0.540 131 N N -0.249 118.139 118.700 -0.519 0.000 2.214 131 N HA 0.014 4.754 4.740 -0.000 0.000 0.214 131 N C -0.149 175.160 175.510 -0.334 0.000 1.132 131 N CA -0.197 52.657 53.050 -0.327 0.000 0.856 131 N CB -0.116 38.264 38.487 -0.179 0.000 1.020 131 N HN 0.678 nan 8.380 nan 0.000 0.509 132 H N -0.152 118.931 119.070 0.021 0.000 2.529 132 H HA 0.416 4.972 4.556 -0.000 0.000 0.277 132 H C 1.479 176.600 175.328 -0.345 0.000 1.004 132 H CA 0.239 56.104 56.048 -0.305 0.000 1.167 132 H CB 0.336 29.890 29.762 -0.347 0.000 1.445 132 H HN 0.366 nan 8.280 nan 0.000 0.554 133 A N 1.229 124.100 122.820 0.085 0.000 1.986 133 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 133 A C 2.565 180.069 177.584 -0.133 0.000 1.171 133 A CA 1.565 53.623 52.037 0.036 0.000 0.640 133 A CB -0.550 18.454 19.000 0.006 0.000 0.811 133 A HN 0.410 nan 8.150 nan 0.000 0.451 134 A N -1.611 121.102 122.820 -0.178 0.000 2.178 134 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 134 A C 1.557 178.985 177.584 -0.260 0.000 1.157 134 A CA 1.185 53.111 52.037 -0.186 0.000 0.689 134 A CB -0.130 18.780 19.000 -0.149 0.000 0.787 134 A HN 0.457 nan 8.150 nan 0.000 0.465 135 Q N 0.276 119.798 119.800 -0.463 0.000 2.225 135 Q HA 0.111 4.451 4.340 -0.000 0.000 0.259 135 Q C -0.656 174.998 176.000 -0.578 0.000 0.872 135 Q CA -0.200 55.222 55.803 -0.635 0.000 1.042 135 Q CB 0.311 28.276 28.738 -1.289 0.000 1.142 135 Q HN 0.644 nan 8.270 nan 0.000 0.463 136 Q N -0.522 119.100 119.800 -0.296 0.000 2.429 136 Q HA -0.169 4.171 4.340 -0.000 0.000 0.365 136 Q C -2.217 173.729 176.000 -0.090 0.000 1.384 136 Q CA 0.479 56.197 55.803 -0.141 0.000 1.089 136 Q CB -1.890 26.807 28.738 -0.068 0.000 1.264 136 Q HN 0.297 nan 8.270 nan 0.000 0.342 137 P HA -0.046 nan 4.420 nan 0.000 0.257 137 P C -0.052 177.275 177.300 0.045 0.000 1.189 137 P CA 0.725 63.829 63.100 0.007 0.000 0.780 137 P CB 0.557 32.169 31.700 -0.146 0.000 0.772 138 Q N 2.601 122.459 119.800 0.096 0.000 2.333 138 Q HA 0.258 4.598 4.340 -0.000 0.000 0.265 138 Q C -0.258 175.852 176.000 0.182 0.000 0.989 138 Q CA -0.924 54.951 55.803 0.119 0.000 0.842 138 Q CB 1.782 30.593 28.738 0.121 0.000 1.262 138 Q HN 0.180 nan 8.270 nan 0.000 0.451 139 V N 3.765 123.760 119.914 0.135 0.000 2.720 139 V HA 0.044 4.164 4.120 -0.000 0.000 0.307 139 V C 0.171 176.342 176.094 0.128 0.000 1.071 139 V CA 0.321 62.697 62.300 0.127 0.000 1.199 139 V CB -0.244 31.625 31.823 0.077 0.000 0.900 139 V HN 0.642 nan 8.190 nan 0.000 0.494 140 L N 3.250 124.528 121.223 0.091 0.000 3.206 140 L HA 0.314 4.654 4.340 -0.000 0.000 0.260 140 L C 0.176 176.976 176.870 -0.116 0.000 0.959 140 L CA -0.038 54.786 54.840 -0.027 0.000 1.061 140 L CB 1.710 43.720 42.059 -0.083 0.000 1.760 140 L HN 0.554 nan 8.230 nan 0.000 0.495 141 D N 2.757 123.084 120.400 -0.122 0.000 2.182 141 D HA -0.051 4.588 4.640 -0.000 0.000 0.201 141 D C 1.162 177.321 176.300 -0.234 0.000 0.986 141 D CA 1.318 55.237 54.000 -0.135 0.000 0.847 141 D CB 0.121 40.862 40.800 -0.099 0.000 0.942 141 D HN 0.284 nan 8.370 nan 0.000 0.467 142 I N 0.000 120.358 120.570 -0.354 0.000 2.984 142 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 142 I CA 0.000 60.986 61.300 -0.524 0.000 1.566 142 I CB 0.000 37.719 38.000 -0.469 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494