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 2qbg_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.478 174.600 -0.203 0.000 1.055 1 S CA 0.000 57.899 58.200 -0.502 0.000 1.107 1 S CB 0.000 62.713 63.200 -0.812 0.000 0.593 2 R N 1.298 121.701 120.500 -0.163 0.000 4.016 2 R HA -0.225 4.115 4.340 -0.000 0.000 0.385 2 R C 0.790 177.075 176.300 -0.025 0.000 1.158 2 R CA 1.909 57.960 56.100 -0.081 0.000 1.117 2 R CB -2.440 27.808 30.300 -0.087 0.000 1.635 2 R HN 1.319 nan 8.270 nan 0.000 0.560 3 V N -7.092 112.827 119.914 0.009 0.000 3.163 3 V HA 0.331 4.451 4.120 -0.000 0.000 0.217 3 V C 1.288 177.447 176.094 0.109 0.000 1.540 3 V CA 0.546 62.872 62.300 0.043 0.000 1.205 3 V CB -0.017 31.817 31.823 0.020 0.000 1.110 3 V HN 0.087 nan 8.190 nan 0.000 0.482 4 A N 0.721 123.641 122.820 0.166 0.000 2.239 4 A HA 0.147 4.467 4.320 -0.000 0.000 0.209 4 A C 1.777 179.567 177.584 0.343 0.000 1.171 4 A CA 1.035 53.260 52.037 0.312 0.000 0.768 4 A CB -0.360 18.910 19.000 0.449 0.000 0.790 4 A HN 0.467 nan 8.150 nan 0.000 0.478 5 K N 0.124 120.651 120.400 0.211 0.000 2.361 5 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 5 K C 0.807 177.490 176.600 0.138 0.000 1.032 5 K CA 0.621 57.004 56.287 0.160 0.000 1.048 5 K CB -0.644 31.903 32.500 0.079 0.000 0.842 5 K HN 0.371 nan 8.250 nan 0.000 0.526 6 A N 3.360 126.275 122.820 0.159 0.000 2.567 6 A HA 0.093 4.413 4.320 -0.000 0.000 0.240 6 A C -1.444 176.227 177.584 0.146 0.000 1.053 6 A CA -0.667 51.454 52.037 0.140 0.000 0.755 6 A CB 0.010 19.099 19.000 0.148 0.000 0.978 6 A HN -0.020 nan 8.150 nan 0.000 0.507 7 P HA -0.040 nan 4.420 nan 0.000 0.213 7 P C 1.150 178.501 177.300 0.085 0.000 1.170 7 P CA 1.942 65.082 63.100 0.068 0.000 0.898 7 P CB 0.011 31.740 31.700 0.048 0.000 0.787 8 V N -4.969 115.007 119.914 0.103 0.000 0.568 8 V HA -0.298 3.822 4.120 -0.000 0.000 0.092 8 V C 0.524 176.667 176.094 0.082 0.000 1.963 8 V CA 1.184 63.555 62.300 0.119 0.000 3.453 8 V CB -2.307 29.623 31.823 0.178 0.000 0.745 8 V HN -0.004 nan 8.190 nan 0.000 0.773 9 V N -0.938 119.019 119.914 0.071 0.000 3.605 9 V HA -0.188 3.932 4.120 -0.000 0.000 0.515 9 V C -0.195 175.941 176.094 0.071 0.000 0.682 9 V CA 0.747 63.081 62.300 0.057 0.000 2.069 9 V CB -0.586 31.259 31.823 0.038 0.000 2.488 9 V HN 1.120 nan 8.190 nan 0.000 0.512 10 V N 7.519 127.484 119.914 0.085 0.000 2.304 10 V HA 0.271 4.391 4.120 -0.000 0.000 0.269 10 V C -0.788 175.341 176.094 0.058 0.000 1.036 10 V CA -0.904 61.453 62.300 0.095 0.000 0.840 10 V CB 1.054 32.993 31.823 0.193 0.000 1.036 10 V HN 0.946 nan 8.190 nan 0.000 0.466 11 P HA 0.004 nan 4.420 nan 0.000 0.271 11 P C -0.289 177.021 177.300 0.018 0.000 1.382 11 P CA 0.221 63.332 63.100 0.020 0.000 0.790 11 P CB 0.369 32.074 31.700 0.008 0.000 1.380 12 A N -0.927 121.898 122.820 0.008 0.000 2.258 12 A HA 0.560 4.880 4.320 -0.000 0.000 0.316 12 A C 0.398 177.985 177.584 0.005 0.000 1.279 12 A CA 0.051 52.092 52.037 0.007 0.000 0.876 12 A CB -0.435 18.566 19.000 0.001 0.000 1.170 12 A HN 0.762 nan 8.150 nan 0.000 0.520 13 G N 1.223 110.028 108.800 0.009 0.000 2.452 13 G HA2 0.048 4.008 3.960 -0.000 0.000 0.275 13 G HA3 0.048 4.008 3.960 -0.000 0.000 0.275 13 G C -0.397 174.506 174.900 0.006 0.000 1.131 13 G CA 0.001 45.105 45.100 0.006 0.000 1.031 13 G HN 1.577 nan 8.290 nan 0.000 0.511 14 V N 0.820 120.742 119.914 0.014 0.000 2.419 14 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 14 V C 1.161 177.257 176.094 0.005 0.000 1.017 14 V CA 0.011 62.317 62.300 0.010 0.000 0.844 14 V CB 1.431 33.266 31.823 0.019 0.000 1.011 14 V HN 0.556 nan 8.190 nan 0.000 0.429 15 D N 4.355 124.750 120.400 -0.009 0.000 2.242 15 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 15 D C 0.638 176.900 176.300 -0.063 0.000 1.005 15 D CA 2.528 56.516 54.000 -0.020 0.000 0.856 15 D CB 0.064 40.852 40.800 -0.021 0.000 1.001 15 D HN 0.642 nan 8.370 nan 0.000 0.452 16 V N -0.830 119.023 119.914 -0.100 0.000 4.660 16 V HA -0.231 3.889 4.120 -0.000 0.000 0.398 16 V C -0.293 175.685 176.094 -0.193 0.000 0.675 16 V CA 0.909 63.081 62.300 -0.213 0.000 1.614 16 V CB -1.695 29.832 31.823 -0.494 0.000 1.958 16 V HN 0.605 nan 8.190 nan 0.000 0.477 17 K N 5.296 125.633 120.400 -0.105 0.000 2.483 17 K HA 0.747 5.067 4.320 -0.000 0.000 0.256 17 K C -0.742 175.830 176.600 -0.046 0.000 0.961 17 K CA -0.628 55.620 56.287 -0.064 0.000 0.873 17 K CB 1.648 34.129 32.500 -0.033 0.000 1.107 17 K HN 0.676 nan 8.250 nan 0.000 0.432 18 I N 3.137 123.684 120.570 -0.039 0.000 2.437 18 I HA 0.439 4.609 4.170 -0.000 0.000 0.298 18 I C -1.085 175.029 176.117 -0.004 0.000 0.984 18 I CA -0.717 60.574 61.300 -0.016 0.000 1.214 18 I CB 1.204 39.198 38.000 -0.009 0.000 1.365 18 I HN 0.762 nan 8.210 nan 0.000 0.469 19 N N 5.360 124.060 118.700 0.000 0.000 2.679 19 N HA 0.414 5.154 4.740 -0.000 0.000 0.302 19 N C 0.303 175.815 175.510 0.004 0.000 1.941 19 N CA 0.426 53.477 53.050 0.002 0.000 0.875 19 N CB 1.513 40.000 38.487 0.000 0.000 1.278 19 N HN 0.954 nan 8.380 nan 0.000 0.490 20 G N 0.447 109.251 108.800 0.006 0.000 3.329 20 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.220 20 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.220 20 G C 0.820 175.723 174.900 0.006 0.000 1.358 20 G CA 0.386 45.490 45.100 0.006 0.000 0.856 20 G HN 0.377 nan 8.290 nan 0.000 0.551 21 Q N -0.906 118.896 119.800 0.004 0.000 2.104 21 Q HA 0.294 4.634 4.340 -0.000 0.000 0.240 21 Q C 0.643 176.645 176.000 0.004 0.000 0.743 21 Q CA 0.752 56.556 55.803 0.002 0.000 0.920 21 Q CB 1.330 30.061 28.738 -0.011 0.000 1.198 21 Q HN 0.631 nan 8.270 nan 0.000 0.465 22 V N 3.526 123.441 119.914 0.002 0.000 2.356 22 V HA 0.300 4.420 4.120 -0.000 0.000 0.258 22 V C 0.349 176.444 176.094 0.002 0.000 1.065 22 V CA 0.069 62.369 62.300 0.001 0.000 0.935 22 V CB -0.129 31.693 31.823 -0.001 0.000 1.061 22 V HN 0.071 nan 8.190 nan 0.000 0.484 23 I N 4.749 125.323 120.570 0.006 0.000 2.460 23 I HA 0.657 4.827 4.170 -0.000 0.000 0.298 23 I C 0.449 176.565 176.117 -0.002 0.000 0.989 23 I CA -0.228 61.075 61.300 0.004 0.000 1.173 23 I CB 2.196 40.212 38.000 0.027 0.000 1.338 23 I HN 0.667 nan 8.210 nan 0.000 0.456 24 T N 2.990 117.536 114.554 -0.013 0.000 2.906 24 T HA 0.811 5.161 4.350 -0.000 0.000 0.295 24 T C -0.808 173.880 174.700 -0.020 0.000 1.075 24 T CA -0.671 61.423 62.100 -0.011 0.000 1.005 24 T CB 2.028 70.889 68.868 -0.011 0.000 1.136 24 T HN 0.283 nan 8.240 nan 0.000 0.498 25 I N 2.099 122.663 120.570 -0.009 0.000 2.529 25 I HA 0.452 4.622 4.170 -0.000 0.000 0.284 25 I C -0.391 175.723 176.117 -0.005 0.000 1.088 25 I CA -0.606 60.687 61.300 -0.011 0.000 1.062 25 I CB 2.093 40.094 38.000 0.001 0.000 1.218 25 I HN 0.697 nan 8.210 nan 0.000 0.442 26 K N 4.890 125.284 120.400 -0.009 0.000 2.166 26 K HA 0.977 5.297 4.320 -0.000 0.000 0.245 26 K C -0.448 176.148 176.600 -0.007 0.000 0.967 26 K CA -0.383 55.901 56.287 -0.006 0.000 0.863 26 K CB 2.116 34.612 32.500 -0.006 0.000 1.107 26 K HN 0.761 nan 8.250 nan 0.000 0.436 27 G N 1.678 110.473 108.800 -0.007 0.000 2.328 27 G HA2 0.119 4.079 3.960 -0.000 0.000 0.295 27 G HA3 0.119 4.079 3.960 -0.000 0.000 0.295 27 G C -1.515 173.377 174.900 -0.014 0.000 1.413 27 G CA -0.910 44.183 45.100 -0.011 0.000 0.817 27 G HN 0.676 nan 8.290 nan 0.000 0.546 28 K N 0.400 120.790 120.400 -0.017 0.000 2.527 28 K HA 0.071 4.391 4.320 -0.000 0.000 0.278 28 K C 0.883 177.469 176.600 -0.023 0.000 0.981 28 K CA 0.941 57.217 56.287 -0.019 0.000 1.009 28 K CB 0.996 33.484 32.500 -0.021 0.000 0.895 28 K HN 1.251 nan 8.250 nan 0.000 0.493 29 N N 1.492 120.181 118.700 -0.018 0.000 3.644 29 N HA -0.233 4.507 4.740 -0.000 0.000 0.220 29 N C 0.313 175.816 175.510 -0.012 0.000 0.167 29 N CA 2.493 55.532 53.050 -0.018 0.000 3.334 29 N CB -1.813 36.655 38.487 -0.030 0.000 1.186 29 N HN 0.936 nan 8.380 nan 0.000 0.301 30 G N 0.596 109.386 108.800 -0.017 0.000 2.624 30 G HA2 0.187 4.147 3.960 -0.000 0.000 0.292 30 G HA3 0.187 4.147 3.960 -0.000 0.000 0.292 30 G C -0.398 174.503 174.900 0.001 0.000 0.777 30 G CA 0.172 45.270 45.100 -0.003 0.000 1.883 30 G HN 0.542 nan 8.290 nan 0.000 0.505 31 E N 1.826 122.029 120.200 0.004 0.000 1.896 31 E HA 0.244 4.594 4.350 -0.000 0.000 0.276 31 E C 1.133 177.736 176.600 0.006 0.000 1.171 31 E CA 0.004 56.406 56.400 0.003 0.000 1.118 31 E CB -0.676 29.026 29.700 0.004 0.000 1.077 31 E HN 0.555 nan 8.360 nan 0.000 0.452 32 L N 0.895 122.120 121.223 0.004 0.000 0.592 32 L HA -0.291 4.049 4.340 -0.000 0.000 0.356 32 L C -0.844 176.033 176.870 0.012 0.000 0.995 32 L CA 1.165 56.008 54.840 0.005 0.000 1.223 32 L CB -0.143 41.918 42.059 0.002 0.000 0.013 32 L HN 0.638 nan 8.230 nan 0.000 0.094 33 T N 0.549 115.110 114.554 0.011 0.000 3.767 33 T HA 0.554 4.904 4.350 -0.000 0.000 0.360 33 T C -1.035 173.671 174.700 0.010 0.000 1.181 33 T CA -1.292 60.818 62.100 0.016 0.000 1.110 33 T CB 1.634 70.521 68.868 0.031 0.000 1.201 33 T HN 0.703 nan 8.240 nan 0.000 0.474 34 R N 1.443 121.947 120.500 0.006 0.000 2.828 34 R HA 0.941 5.281 4.340 -0.000 0.000 0.264 34 R C -0.834 175.466 176.300 0.001 0.000 1.022 34 R CA -0.919 55.182 56.100 0.002 0.000 1.021 34 R CB 0.841 31.141 30.300 -0.000 0.000 1.163 34 R HN 0.697 nan 8.270 nan 0.000 0.494 35 T N 1.256 115.809 114.554 -0.002 0.000 3.097 35 T HA 0.304 4.654 4.350 -0.000 0.000 0.332 35 T C -0.654 174.040 174.700 -0.010 0.000 1.269 35 T CA -0.771 61.324 62.100 -0.008 0.000 1.076 35 T CB 1.591 70.451 68.868 -0.013 0.000 1.209 35 T HN 0.149 nan 8.240 nan 0.000 0.474 36 L N 3.045 124.258 121.223 -0.016 0.000 2.421 36 L HA 0.631 4.971 4.340 -0.000 0.000 0.263 36 L C 0.307 177.159 176.870 -0.029 0.000 1.122 36 L CA -0.200 54.629 54.840 -0.018 0.000 0.804 36 L CB 0.984 43.033 42.059 -0.018 0.000 1.150 36 L HN 0.748 nan 8.230 nan 0.000 0.457 37 N N -0.223 118.457 118.700 -0.034 0.000 3.439 37 N HA 0.584 5.324 4.740 -0.000 0.000 0.343 37 N C -0.715 174.752 175.510 -0.072 0.000 1.597 37 N CA -0.585 52.434 53.050 -0.052 0.000 0.733 37 N CB 0.978 39.440 38.487 -0.042 0.000 1.973 37 N HN 0.591 nan 8.380 nan 0.000 0.646 38 D N -1.103 119.230 120.400 -0.112 0.000 4.025 38 D HA 0.254 4.894 4.640 -0.000 0.000 0.167 38 D C -0.631 175.497 176.300 -0.286 0.000 1.615 38 D CA -0.335 53.555 54.000 -0.184 0.000 1.307 38 D CB -0.597 40.084 40.800 -0.198 0.000 1.894 38 D HN 0.466 nan 8.370 nan 0.000 0.459 39 A N 0.594 123.121 122.820 -0.490 0.000 3.030 39 A HA 0.533 4.853 4.320 -0.000 0.000 0.273 39 A C -0.378 177.047 177.584 -0.266 0.000 1.841 39 A CA -0.050 51.611 52.037 -0.627 0.000 1.479 39 A CB -1.125 17.281 19.000 -0.989 0.000 1.048 39 A HN 0.276 nan 8.150 nan 0.000 0.612 40 V N 1.487 121.308 119.914 -0.157 0.000 2.777 40 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 40 V C -0.364 175.734 176.094 0.006 0.000 1.112 40 V CA -0.729 61.542 62.300 -0.048 0.000 0.917 40 V CB 2.174 33.992 31.823 -0.009 0.000 1.018 40 V HN 0.738 nan 8.190 nan 0.000 0.426 41 E N 2.671 122.891 120.200 0.032 0.000 2.206 41 E HA 0.284 4.634 4.350 -0.000 0.000 0.244 41 E C -0.364 176.268 176.600 0.053 0.000 1.055 41 E CA -0.209 56.205 56.400 0.023 0.000 0.970 41 E CB 1.942 31.628 29.700 -0.024 0.000 1.256 41 E HN 0.470 nan 8.360 nan 0.000 0.456 42 V N 2.508 122.486 119.914 0.106 0.000 2.811 42 V HA 0.196 4.316 4.120 -0.000 0.000 0.302 42 V C -0.490 175.544 176.094 -0.100 0.000 1.063 42 V CA 0.257 62.577 62.300 0.033 0.000 1.088 42 V CB 0.730 32.694 31.823 0.234 0.000 0.982 42 V HN 0.465 nan 8.190 nan 0.000 0.485 43 K N 4.021 124.275 120.400 -0.244 0.000 2.523 43 K HA 0.347 4.667 4.320 -0.000 0.000 0.257 43 K C -0.468 176.089 176.600 -0.072 0.000 0.932 43 K CA -0.768 55.446 56.287 -0.123 0.000 0.812 43 K CB 2.015 34.446 32.500 -0.116 0.000 1.326 43 K HN 0.854 nan 8.250 nan 0.000 0.433 44 H N 1.512 120.517 119.070 -0.110 0.000 2.332 44 H HA 0.298 4.854 4.556 -0.000 0.000 0.316 44 H C 1.087 176.374 175.328 -0.067 0.000 1.069 44 H CA 2.345 58.343 56.048 -0.082 0.000 1.484 44 H CB 0.402 30.137 29.762 -0.046 0.000 1.496 44 H HN 0.843 nan 8.280 nan 0.000 0.623 45 A N 0.219 122.965 122.820 -0.124 0.000 3.102 45 A HA -0.365 3.955 4.320 -0.000 0.000 0.332 45 A C 1.759 179.145 177.584 -0.330 0.000 1.862 45 A CA 2.648 54.578 52.037 -0.179 0.000 0.967 45 A CB -2.231 16.694 19.000 -0.126 0.000 1.442 45 A HN 0.687 nan 8.150 nan 0.000 0.640 46 D N -0.473 119.708 120.400 -0.364 0.000 2.999 46 D HA 0.179 4.819 4.640 -0.000 0.000 0.273 46 D C 1.144 177.139 176.300 -0.509 0.000 1.485 46 D CA 1.517 55.313 54.000 -0.340 0.000 1.101 46 D CB -0.662 40.037 40.800 -0.169 0.000 1.109 46 D HN 0.831 nan 8.370 nan 0.000 0.368 47 N N -0.359 118.166 118.700 -0.292 0.000 2.268 47 N HA -0.028 4.712 4.740 -0.000 0.000 0.256 47 N C -0.015 175.538 175.510 0.072 0.000 1.090 47 N CA 0.574 53.592 53.050 -0.054 0.000 0.806 47 N CB -0.156 38.336 38.487 0.007 0.000 1.644 47 N HN 0.190 nan 8.380 nan 0.000 0.544 48 T N 0.668 115.221 114.554 -0.002 0.000 2.908 48 T HA 0.215 4.565 4.350 -0.000 0.000 0.301 48 T C 0.103 174.806 174.700 0.005 0.000 1.019 48 T CA -0.369 61.739 62.100 0.014 0.000 1.152 48 T CB 0.424 69.283 68.868 -0.015 0.000 0.966 48 T HN 0.074 nan 8.240 nan 0.000 0.540 49 L N 4.190 125.406 121.223 -0.012 0.000 2.289 49 L HA 0.526 4.866 4.340 -0.000 0.000 0.285 49 L C 1.004 177.562 176.870 -0.520 0.000 1.049 49 L CA -0.051 54.669 54.840 -0.201 0.000 0.804 49 L CB 1.204 43.231 42.059 -0.052 0.000 1.195 49 L HN 1.152 nan 8.230 nan 0.000 0.428 50 T N 0.571 114.663 114.554 -0.771 0.000 2.912 50 T HA 0.810 5.160 4.350 -0.000 0.000 0.288 50 T C -0.729 173.327 174.700 -1.072 0.000 1.030 50 T CA -0.477 61.215 62.100 -0.680 0.000 1.020 50 T CB 1.607 70.318 68.868 -0.262 0.000 1.056 50 T HN 0.164 nan 8.240 nan 0.000 0.480 51 F N -0.061 119.923 119.950 0.056 0.000 2.608 51 F HA 0.799 5.326 4.527 -0.000 0.000 0.309 51 F C 0.457 176.276 175.800 0.031 0.000 1.103 51 F CA -0.745 57.277 58.000 0.036 0.000 0.954 51 F CB 2.472 41.499 39.000 0.046 0.000 1.267 51 F HN 1.110 nan 8.300 nan 0.000 0.444 52 G N 0.822 109.685 108.800 0.105 0.000 2.660 52 G HA2 0.679 4.639 3.960 -0.000 0.000 0.290 52 G HA3 0.679 4.639 3.960 -0.000 0.000 0.290 52 G C -3.500 171.243 174.900 -0.262 0.000 1.432 52 G CA -1.941 43.073 45.100 -0.143 0.000 0.807 52 G HN 0.225 nan 8.290 nan 0.000 0.485 53 P HA 0.181 nan 4.420 nan 0.000 0.271 53 P C -0.198 176.973 177.300 -0.215 0.000 1.233 53 P CA -0.401 62.444 63.100 -0.426 0.000 0.764 53 P CB 0.532 31.790 31.700 -0.737 0.000 0.825 54 R N 4.520 124.970 120.500 -0.083 0.000 2.399 54 R HA -0.007 4.333 4.340 -0.000 0.000 0.324 54 R C -0.337 176.016 176.300 0.089 0.000 1.030 54 R CA 0.284 56.400 56.100 0.027 0.000 0.984 54 R CB -0.627 29.722 30.300 0.081 0.000 0.961 54 R HN 0.515 nan 8.270 nan 0.000 0.433 55 D N 3.857 124.264 120.400 0.011 0.000 3.630 55 D HA -0.120 4.520 4.640 -0.000 0.000 0.263 55 D C 0.937 177.238 176.300 0.002 0.000 1.483 55 D CA 1.549 55.545 54.000 -0.007 0.000 1.036 55 D CB 0.246 41.037 40.800 -0.014 0.000 1.204 55 D HN 0.874 nan 8.370 nan 0.000 0.644 56 G N 2.212 111.003 108.800 -0.015 0.000 4.220 56 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.197 56 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.197 56 G C -0.365 174.451 174.900 -0.140 0.000 1.518 56 G CA -0.803 44.227 45.100 -0.118 0.000 0.955 56 G HN 0.359 nan 8.290 nan 0.000 0.353 57 Y N 2.552 122.826 120.300 -0.043 0.000 2.650 57 Y HA 0.469 5.019 4.550 -0.000 0.000 0.342 57 Y C 1.749 177.630 175.900 -0.033 0.000 1.110 57 Y CA 0.369 58.449 58.100 -0.033 0.000 1.438 57 Y CB 1.123 39.562 38.460 -0.034 0.000 1.181 57 Y HN 0.421 nan 8.280 nan 0.000 0.526 58 A N 2.428 125.302 122.820 0.089 0.000 2.067 58 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 58 A C 1.712 179.356 177.584 0.100 0.000 1.158 58 A CA 1.342 53.423 52.037 0.074 0.000 0.661 58 A CB -0.370 18.660 19.000 0.050 0.000 0.801 58 A HN 0.832 nan 8.150 nan 0.000 0.452 59 D N 0.038 120.508 120.400 0.118 0.000 2.324 59 D HA 0.120 4.760 4.640 -0.000 0.000 0.235 59 D C 0.949 177.308 176.300 0.097 0.000 1.095 59 D CA 0.594 54.657 54.000 0.105 0.000 0.871 59 D CB -0.687 40.169 40.800 0.094 0.000 0.906 59 D HN 0.266 nan 8.370 nan 0.000 0.522 60 G N -0.614 108.236 108.800 0.084 0.000 2.479 60 G HA2 0.131 4.091 3.960 -0.000 0.000 0.275 60 G HA3 0.131 4.091 3.960 -0.000 0.000 0.275 60 G C 0.260 175.244 174.900 0.141 0.000 1.421 60 G CA 0.091 45.200 45.100 0.015 0.000 1.059 60 G HN 0.375 nan 8.290 nan 0.000 0.535 61 W N -2.301 119.019 121.300 0.034 0.000 1.647 61 W HA -0.373 4.287 4.660 -0.000 0.000 0.292 61 W C 2.585 179.111 176.519 0.011 0.000 1.849 61 W CA 1.961 59.323 57.345 0.029 0.000 2.210 61 W CB -1.425 28.053 29.460 0.029 0.000 0.955 61 W HN 0.703 nan 8.180 nan 0.000 0.448 62 A N -1.094 121.907 122.820 0.301 0.000 1.902 62 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 62 A C 1.529 179.164 177.584 0.084 0.000 1.181 62 A CA 2.335 54.459 52.037 0.146 0.000 0.623 62 A CB -0.878 18.184 19.000 0.102 0.000 0.818 62 A HN 0.491 nan 8.150 nan 0.000 0.443 63 Q N -0.369 119.473 119.800 0.070 0.000 2.364 63 Q HA 0.088 4.428 4.340 -0.000 0.000 0.207 63 Q C 1.677 177.667 176.000 -0.016 0.000 0.970 63 Q CA 1.597 57.406 55.803 0.009 0.000 0.888 63 Q CB -0.428 28.302 28.738 -0.014 0.000 0.951 63 Q HN 0.586 nan 8.270 nan 0.000 0.469 64 A N -1.276 121.561 122.820 0.028 0.000 1.920 64 A HA 0.295 4.615 4.320 -0.000 0.000 0.209 64 A C 2.190 179.762 177.584 -0.020 0.000 1.229 64 A CA 0.669 52.713 52.037 0.011 0.000 0.671 64 A CB -0.962 18.084 19.000 0.078 0.000 0.886 64 A HN 0.439 nan 8.150 nan 0.000 0.461 65 G N -0.624 108.221 108.800 0.076 0.000 2.469 65 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 65 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 65 G C 1.665 176.527 174.900 -0.064 0.000 1.136 65 G CA 1.998 47.120 45.100 0.037 0.000 0.759 65 G HN 0.494 nan 8.290 nan 0.000 0.562 66 T N 0.765 115.284 114.554 -0.058 0.000 2.788 66 T HA 0.052 4.402 4.350 -0.000 0.000 0.268 66 T C 2.640 177.251 174.700 -0.148 0.000 1.044 66 T CA 2.036 64.088 62.100 -0.080 0.000 1.139 66 T CB -0.414 68.421 68.868 -0.055 0.000 0.867 66 T HN 0.339 nan 8.240 nan 0.000 0.454 67 A N 1.803 124.498 122.820 -0.208 0.000 2.015 67 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 67 A C 2.368 179.618 177.584 -0.556 0.000 1.163 67 A CA 1.111 52.961 52.037 -0.310 0.000 0.646 67 A CB -0.603 18.221 19.000 -0.294 0.000 0.806 67 A HN 0.363 nan 8.150 nan 0.000 0.448 68 R N 0.351 120.454 120.500 -0.662 0.000 2.126 68 R HA -0.137 4.203 4.340 -0.000 0.000 0.224 68 R C 2.314 178.432 176.300 -0.305 0.000 1.128 68 R CA 2.046 57.692 56.100 -0.756 0.000 0.895 68 R CB -1.257 28.863 30.300 -0.299 0.000 0.817 68 R HN 0.409 nan 8.270 nan 0.000 0.435 69 A N 1.722 124.453 122.820 -0.148 0.000 2.076 69 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 69 A C 2.283 179.829 177.584 -0.063 0.000 1.160 69 A CA 1.096 53.098 52.037 -0.059 0.000 0.653 69 A CB -0.559 18.419 19.000 -0.038 0.000 0.801 69 A HN 0.389 nan 8.150 nan 0.000 0.455 70 L N -0.765 120.388 121.223 -0.117 0.000 2.131 70 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 70 L C 2.206 179.041 176.870 -0.059 0.000 1.092 70 L CA 1.471 56.255 54.840 -0.092 0.000 0.759 70 L CB -0.535 41.452 42.059 -0.121 0.000 0.903 70 L HN 0.349 nan 8.230 nan 0.000 0.435 71 L N -0.108 121.068 121.223 -0.079 0.000 2.121 71 L HA -0.129 4.211 4.340 -0.000 0.000 0.200 71 L C 2.347 179.249 176.870 0.054 0.000 1.077 71 L CA 1.429 56.271 54.840 0.004 0.000 0.766 71 L CB -1.362 40.731 42.059 0.057 0.000 0.931 71 L HN 0.427 nan 8.230 nan 0.000 0.452 72 N N 0.590 119.330 118.700 0.067 0.000 2.247 72 N HA -0.242 4.498 4.740 -0.000 0.000 0.189 72 N C 1.625 177.195 175.510 0.100 0.000 1.009 72 N CA 2.016 55.119 53.050 0.088 0.000 0.872 72 N CB -0.176 38.364 38.487 0.089 0.000 0.980 72 N HN 0.417 nan 8.380 nan 0.000 0.436 73 S N 1.355 117.120 115.700 0.108 0.000 2.353 73 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 73 S C 2.260 177.033 174.600 0.290 0.000 1.035 73 S CA 1.754 60.081 58.200 0.212 0.000 1.025 73 S CB -0.672 62.591 63.200 0.105 0.000 0.902 73 S HN 0.346 nan 8.310 nan 0.000 0.440 74 M N 1.491 121.192 119.600 0.169 0.000 2.149 74 M HA -0.052 4.428 4.480 -0.000 0.000 0.261 74 M C 2.286 178.638 176.300 0.087 0.000 1.064 74 M CA 1.239 56.627 55.300 0.147 0.000 1.102 74 M CB -0.976 31.671 32.600 0.079 0.000 1.369 74 M HN 0.197 nan 8.290 nan 0.000 0.408 75 V N 0.641 120.592 119.914 0.062 0.000 2.392 75 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 75 V C 2.293 178.363 176.094 -0.041 0.000 1.059 75 V CA 1.343 63.654 62.300 0.019 0.000 1.051 75 V CB -0.792 31.053 31.823 0.037 0.000 0.658 75 V HN 0.439 nan 8.190 nan 0.000 0.455 76 I N 0.913 121.448 120.570 -0.059 0.000 2.676 76 I HA -0.028 4.142 4.170 -0.000 0.000 0.259 76 I C 2.444 178.211 176.117 -0.583 0.000 1.194 76 I CA 1.611 62.757 61.300 -0.258 0.000 1.473 76 I CB -1.882 35.993 38.000 -0.209 0.000 1.096 76 I HN 0.363 nan 8.210 nan 0.000 0.443 77 G N 1.495 110.045 108.800 -0.418 0.000 2.408 77 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.213 77 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.213 77 G C 1.503 176.308 174.900 -0.158 0.000 1.177 77 G CA 0.823 45.713 45.100 -0.350 0.000 0.802 77 G HN 0.344 nan 8.290 nan 0.000 0.533 78 V N -0.538 119.332 119.914 -0.073 0.000 3.546 78 V HA 0.199 4.319 4.120 -0.000 0.000 0.272 78 V C 1.163 177.216 176.094 -0.068 0.000 1.228 78 V CA 1.416 63.689 62.300 -0.046 0.000 1.184 78 V CB -1.157 30.656 31.823 -0.018 0.000 0.886 78 V HN 0.245 nan 8.190 nan 0.000 0.508 79 T N -1.257 113.226 114.554 -0.119 0.000 2.310 79 T HA 0.192 4.542 4.350 -0.000 0.000 0.157 79 T C 1.116 175.732 174.700 -0.141 0.000 0.772 79 T CA 0.059 62.094 62.100 -0.108 0.000 0.860 79 T CB 0.116 68.926 68.868 -0.097 0.000 2.770 79 T HN 0.188 nan 8.240 nan 0.000 0.373 80 E N 1.351 121.448 120.200 -0.171 0.000 2.333 80 E HA 0.056 4.406 4.350 -0.000 0.000 0.200 80 E C 1.295 177.761 176.600 -0.224 0.000 1.010 80 E CA 1.258 57.555 56.400 -0.171 0.000 0.841 80 E CB -0.659 28.940 29.700 -0.168 0.000 0.757 80 E HN 0.735 nan 8.360 nan 0.000 0.508 81 G N 0.197 108.791 108.800 -0.345 0.000 2.542 81 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 81 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 81 G C -0.548 173.993 174.900 -0.599 0.000 1.286 81 G CA -0.158 44.735 45.100 -0.344 0.000 0.904 81 G HN 0.137 nan 8.290 nan 0.000 0.577 82 F N 0.467 120.411 119.950 -0.010 0.000 2.601 82 F HA 0.653 5.180 4.527 -0.000 0.000 0.309 82 F C 1.118 176.911 175.800 -0.012 0.000 1.089 82 F CA 0.139 58.132 58.000 -0.012 0.000 0.940 82 F CB 1.896 40.886 39.000 -0.016 0.000 1.273 82 F HN 0.985 nan 8.300 nan 0.000 0.450 83 T N -0.769 113.927 114.554 0.236 0.000 2.715 83 T HA 0.464 4.814 4.350 -0.000 0.000 0.320 83 T C 0.323 175.073 174.700 0.084 0.000 1.046 83 T CA 0.261 62.431 62.100 0.117 0.000 0.983 83 T CB 1.241 70.162 68.868 0.088 0.000 1.183 83 T HN 0.802 nan 8.240 nan 0.000 0.522 84 K N -1.363 119.070 120.400 0.055 0.000 3.172 84 K HA 0.025 4.345 4.320 -0.000 0.000 0.237 84 K C -0.684 175.952 176.600 0.060 0.000 2.324 84 K CA -0.009 56.305 56.287 0.044 0.000 1.521 84 K CB -0.841 31.684 32.500 0.042 0.000 2.603 84 K HN 0.826 nan 8.250 nan 0.000 0.537 85 K N 3.182 123.616 120.400 0.057 0.000 4.901 85 K HA -0.197 4.123 4.320 -0.000 0.000 0.477 85 K C -0.840 175.816 176.600 0.094 0.000 1.116 85 K CA 0.801 57.126 56.287 0.063 0.000 1.104 85 K CB -1.391 31.144 32.500 0.057 0.000 1.914 85 K HN 0.456 nan 8.250 nan 0.000 0.297 86 L N 2.627 123.899 121.223 0.082 0.000 2.436 86 L HA 0.293 4.633 4.340 -0.000 0.000 0.268 86 L C -0.194 176.708 176.870 0.054 0.000 0.974 86 L CA -0.626 54.269 54.840 0.093 0.000 0.826 86 L CB 1.838 43.962 42.059 0.109 0.000 1.291 86 L HN 0.743 nan 8.230 nan 0.000 0.406 87 Q N 4.261 124.087 119.800 0.043 0.000 2.387 87 Q HA 0.634 4.974 4.340 -0.000 0.000 0.273 87 Q C -1.461 174.558 176.000 0.032 0.000 1.089 87 Q CA -1.076 54.747 55.803 0.033 0.000 0.824 87 Q CB 2.965 31.720 28.738 0.027 0.000 1.367 87 Q HN 0.530 nan 8.270 nan 0.000 0.443 88 L N -0.970 120.285 121.223 0.053 0.000 2.349 88 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 88 L C -0.755 176.166 176.870 0.085 0.000 0.996 88 L CA -0.957 53.941 54.840 0.098 0.000 0.825 88 L CB 1.703 43.854 42.059 0.154 0.000 1.243 88 L HN 0.321 nan 8.230 nan 0.000 0.412 89 V N 2.818 122.757 119.914 0.043 0.000 2.567 89 V HA 0.995 5.115 4.120 -0.000 0.000 0.289 89 V C 0.822 176.728 176.094 -0.313 0.000 1.049 89 V CA 0.436 62.690 62.300 -0.077 0.000 0.969 89 V CB 0.779 32.564 31.823 -0.063 0.000 0.995 89 V HN 1.231 nan 8.190 nan 0.000 0.471 90 G N 2.150 110.620 108.800 -0.550 0.000 2.350 90 G HA2 0.385 4.345 3.960 -0.000 0.000 0.305 90 G HA3 0.385 4.345 3.960 -0.000 0.000 0.305 90 G C -0.415 174.018 174.900 -0.778 0.000 1.479 90 G CA -0.111 44.259 45.100 -1.217 0.000 0.949 90 G HN 1.010 nan 8.290 nan 0.000 0.651 91 V N -0.446 119.127 119.914 -0.568 0.000 2.233 91 V HA 0.464 4.584 4.120 -0.000 0.000 0.174 91 V C 2.251 178.338 176.094 -0.012 0.000 0.888 91 V CA 1.619 63.812 62.300 -0.178 0.000 1.161 91 V CB -1.039 30.746 31.823 -0.063 0.000 0.717 91 V HN 2.129 nan 8.190 nan 0.000 0.460 92 G N -1.087 107.789 108.800 0.126 0.000 3.180 92 G HA2 0.156 4.116 3.960 -0.000 0.000 0.246 92 G HA3 0.156 4.116 3.960 -0.000 0.000 0.246 92 G C 0.282 175.382 174.900 0.335 0.000 0.939 92 G CA 0.043 45.251 45.100 0.180 0.000 1.920 92 G HN 0.691 nan 8.290 nan 0.000 0.612 93 Y N 0.568 120.881 120.300 0.022 0.000 2.612 93 Y HA 0.224 4.774 4.550 -0.000 0.000 0.230 93 Y C 1.465 177.379 175.900 0.022 0.000 0.993 93 Y CA -0.044 58.074 58.100 0.029 0.000 1.082 93 Y CB 0.133 38.609 38.460 0.028 0.000 1.037 93 Y HN 0.503 nan 8.280 nan 0.000 0.471 94 R N 0.684 121.320 120.500 0.226 0.000 1.113 94 R HA -0.148 4.192 4.340 -0.000 0.000 0.421 94 R C -1.675 174.664 176.300 0.066 0.000 1.359 94 R CA 0.137 56.303 56.100 0.110 0.000 1.299 94 R CB -1.578 28.768 30.300 0.076 0.000 3.643 94 R HN 0.496 nan 8.270 nan 0.000 0.496 95 A N 2.483 125.328 122.820 0.040 0.000 2.281 95 A HA 0.899 5.219 4.320 -0.000 0.000 0.329 95 A C 0.811 178.395 177.584 0.000 0.000 1.122 95 A CA -0.117 51.925 52.037 0.008 0.000 0.850 95 A CB 1.377 20.377 19.000 0.000 0.000 1.207 95 A HN 1.532 nan 8.150 nan 0.000 0.495 96 A N -0.851 121.960 122.820 -0.016 0.000 2.068 96 A HA 0.538 4.858 4.320 -0.000 0.000 0.206 96 A C 0.398 177.971 177.584 -0.020 0.000 1.822 96 A CA 0.895 52.923 52.037 -0.014 0.000 0.899 96 A CB -0.450 18.540 19.000 -0.017 0.000 1.251 96 A HN 1.874 nan 8.150 nan 0.000 0.599 97 V N 1.042 120.938 119.914 -0.031 0.000 4.700 97 V HA -0.147 3.973 4.120 -0.000 0.000 0.388 97 V C -0.886 175.192 176.094 -0.027 0.000 0.654 97 V CA 1.127 63.406 62.300 -0.035 0.000 1.587 97 V CB -2.174 29.631 31.823 -0.030 0.000 1.932 97 V HN 0.656 nan 8.190 nan 0.000 0.480 98 K N 3.108 123.492 120.400 -0.027 0.000 2.358 98 K HA 0.705 5.025 4.320 -0.000 0.000 0.260 98 K C 0.832 177.419 176.600 -0.021 0.000 0.956 98 K CA -0.031 56.244 56.287 -0.020 0.000 0.834 98 K CB 1.954 34.444 32.500 -0.017 0.000 1.102 98 K HN 1.271 nan 8.250 nan 0.000 0.431 99 G N 2.977 111.766 108.800 -0.018 0.000 2.552 99 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.265 99 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.265 99 G C 0.263 175.149 174.900 -0.023 0.000 1.234 99 G CA 0.225 45.315 45.100 -0.017 0.000 0.944 99 G HN 0.832 nan 8.290 nan 0.000 0.568 100 N N 0.464 119.151 118.700 -0.022 0.000 2.370 100 N HA 0.170 4.910 4.740 -0.000 0.000 0.198 100 N C 0.710 176.196 175.510 -0.040 0.000 1.156 100 N CA 1.205 54.238 53.050 -0.028 0.000 0.839 100 N CB 0.195 38.670 38.487 -0.020 0.000 0.989 100 N HN 1.587 nan 8.380 nan 0.000 0.468 101 V N -2.346 117.544 119.914 -0.040 0.000 2.735 101 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 101 V C -0.164 175.892 176.094 -0.063 0.000 1.061 101 V CA -1.163 61.106 62.300 -0.051 0.000 0.913 101 V CB 1.903 33.711 31.823 -0.025 0.000 1.005 101 V HN -0.079 nan 8.190 nan 0.000 0.428 102 I N 4.599 125.112 120.570 -0.095 0.000 2.287 102 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 102 I C 0.454 176.522 176.117 -0.082 0.000 1.069 102 I CA -0.062 61.179 61.300 -0.099 0.000 1.237 102 I CB 0.543 38.451 38.000 -0.153 0.000 1.418 102 I HN 0.778 nan 8.210 nan 0.000 0.481 103 N N 8.426 127.089 118.700 -0.061 0.000 2.405 103 N HA 0.241 4.981 4.740 -0.000 0.000 0.260 103 N C -1.004 174.464 175.510 -0.069 0.000 1.152 103 N CA 0.143 53.159 53.050 -0.057 0.000 0.948 103 N CB 0.717 39.182 38.487 -0.038 0.000 1.111 103 N HN 0.515 nan 8.380 nan 0.000 0.485 104 L N 1.731 122.896 121.223 -0.097 0.000 2.313 104 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 104 L C -0.039 176.786 176.870 -0.076 0.000 1.010 104 L CA -0.651 54.128 54.840 -0.102 0.000 0.814 104 L CB 1.766 43.713 42.059 -0.186 0.000 1.304 104 L HN 0.441 nan 8.230 nan 0.000 0.441 105 S N 2.452 118.118 115.700 -0.056 0.000 2.599 105 S HA 0.591 5.061 4.470 -0.000 0.000 0.269 105 S C -1.348 173.190 174.600 -0.104 0.000 1.135 105 S CA -0.588 57.586 58.200 -0.043 0.000 1.027 105 S CB 1.123 64.316 63.200 -0.011 0.000 1.129 105 S HN 0.454 nan 8.310 nan 0.000 0.458 106 L N 0.074 121.192 121.223 -0.175 0.000 2.661 106 L HA 0.859 5.199 4.340 -0.000 0.000 0.263 106 L C 0.708 177.319 176.870 -0.430 0.000 0.956 106 L CA -0.477 53.952 54.840 -0.685 0.000 0.918 106 L CB 0.733 42.139 42.059 -1.089 0.000 1.280 106 L HN 0.749 nan 8.230 nan 0.000 0.416 107 G N 1.938 110.548 108.800 -0.317 0.000 5.186 107 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.291 107 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.291 107 G C 0.250 175.097 174.900 -0.087 0.000 1.394 107 G CA 0.768 45.767 45.100 -0.167 0.000 1.121 107 G HN 0.623 nan 8.290 nan 0.000 0.802 108 F N 2.752 122.698 119.950 -0.006 0.000 2.500 108 F HA 0.214 4.741 4.527 -0.000 0.000 0.409 108 F C 1.811 177.700 175.800 0.149 0.000 0.982 108 F CA 0.914 58.987 58.000 0.121 0.000 1.163 108 F CB 0.393 39.494 39.000 0.169 0.000 0.942 108 F HN 0.408 nan 8.300 nan 0.000 0.535 109 S N 3.901 119.804 115.700 0.338 0.000 2.994 109 S HA 0.174 4.644 4.470 -0.000 0.000 0.247 109 S C -0.362 174.421 174.600 0.305 0.000 1.323 109 S CA -0.277 58.059 58.200 0.226 0.000 1.246 109 S CB -0.959 62.314 63.200 0.121 0.000 0.994 109 S HN 0.780 nan 8.310 nan 0.000 0.484 110 H N -2.288 116.842 119.070 0.100 0.000 2.987 110 H HA 0.498 5.054 4.556 -0.000 0.000 0.316 110 H C -3.660 171.695 175.328 0.046 0.000 1.380 110 H CA -1.798 54.286 56.048 0.061 0.000 1.160 110 H CB -0.494 29.298 29.762 0.051 0.000 1.865 110 H HN 0.021 nan 8.280 nan 0.000 0.521 111 P HA 0.085 nan 4.420 nan 0.000 0.264 111 P C 0.529 177.620 177.300 -0.348 0.000 1.183 111 P CA -0.048 62.947 63.100 -0.175 0.000 0.763 111 P CB 1.009 32.677 31.700 -0.053 0.000 0.807 112 V N 1.606 121.378 119.914 -0.236 0.000 3.608 112 V HA 0.083 4.203 4.120 -0.000 0.000 0.203 112 V C -0.494 175.553 176.094 -0.078 0.000 1.154 112 V CA 0.274 62.460 62.300 -0.190 0.000 1.386 112 V CB -0.843 30.892 31.823 -0.147 0.000 1.486 112 V HN 0.602 nan 8.190 nan 0.000 0.491 113 D N 1.015 121.374 120.400 -0.068 0.000 4.353 113 D HA -0.211 4.429 4.640 -0.000 0.000 0.242 113 D C -0.321 175.999 176.300 0.033 0.000 1.063 113 D CA 0.675 54.657 54.000 -0.030 0.000 1.224 113 D CB -1.443 39.345 40.800 -0.020 0.000 0.831 113 D HN 0.874 nan 8.370 nan 0.000 0.405 114 H N 2.073 121.061 119.070 -0.138 0.000 2.640 114 H HA 0.170 4.726 4.556 -0.000 0.000 0.297 114 H C 0.542 175.830 175.328 -0.066 0.000 1.073 114 H CA -0.933 55.051 56.048 -0.107 0.000 1.305 114 H CB 0.804 30.395 29.762 -0.285 0.000 1.404 114 H HN 0.159 nan 8.280 nan 0.000 0.459 115 Q N 5.455 125.386 119.800 0.217 0.000 2.293 115 Q HA 0.111 4.451 4.340 -0.000 0.000 0.263 115 Q C -0.714 175.274 176.000 -0.021 0.000 1.002 115 Q CA -0.555 55.281 55.803 0.056 0.000 0.910 115 Q CB 1.123 29.900 28.738 0.065 0.000 1.185 115 Q HN 0.479 nan 8.270 nan 0.000 0.401 116 L N 4.878 126.014 121.223 -0.144 0.000 2.464 116 L HA 0.207 4.547 4.340 -0.000 0.000 0.264 116 L C -1.177 175.662 176.870 -0.051 0.000 1.199 116 L CA -1.061 53.681 54.840 -0.164 0.000 0.818 116 L CB -0.640 41.325 42.059 -0.157 0.000 1.102 116 L HN 0.456 nan 8.230 nan 0.000 0.473 117 P HA -0.112 nan 4.420 nan 0.000 0.199 117 P C 0.324 177.621 177.300 -0.006 0.000 1.118 117 P CA 1.880 64.980 63.100 -0.002 0.000 0.913 117 P CB 0.255 31.957 31.700 0.003 0.000 0.738 118 A N -3.753 119.062 122.820 -0.008 0.000 1.595 118 A HA 0.260 4.580 4.320 -0.000 0.000 0.199 118 A C 1.620 179.202 177.584 -0.002 0.000 1.987 118 A CA 0.421 52.455 52.037 -0.005 0.000 1.632 118 A CB -1.113 17.887 19.000 -0.000 0.000 1.535 118 A HN 0.256 nan 8.150 nan 0.000 0.299 119 G N 0.537 109.339 108.800 0.003 0.000 3.374 119 G HA2 0.454 4.414 3.960 -0.000 0.000 0.252 119 G HA3 0.454 4.414 3.960 -0.000 0.000 0.252 119 G C 0.137 175.045 174.900 0.014 0.000 1.326 119 G CA 0.930 46.036 45.100 0.010 0.000 1.133 119 G HN 1.022 nan 8.290 nan 0.000 0.528 120 I N -1.107 119.464 120.570 0.003 0.000 2.793 120 I HA 0.458 4.628 4.170 -0.000 0.000 0.295 120 I C -1.852 174.256 176.117 -0.016 0.000 1.610 120 I CA -0.285 61.017 61.300 0.003 0.000 0.986 120 I CB 1.754 39.757 38.000 0.004 0.000 1.402 120 I HN -0.058 nan 8.210 nan 0.000 0.500 121 T N 4.797 119.343 114.554 -0.015 0.000 2.932 121 T HA 0.815 5.165 4.350 -0.000 0.000 0.318 121 T C -0.410 174.275 174.700 -0.025 0.000 1.265 121 T CA -0.115 61.969 62.100 -0.028 0.000 1.036 121 T CB 1.802 70.657 68.868 -0.021 0.000 1.209 121 T HN 0.912 nan 8.240 nan 0.000 0.484 122 A N 1.309 124.106 122.820 -0.038 0.000 2.624 122 A HA 0.985 5.305 4.320 -0.000 0.000 0.267 122 A C -0.414 177.157 177.584 -0.023 0.000 1.282 122 A CA -0.487 51.532 52.037 -0.029 0.000 0.934 122 A CB 1.217 20.191 19.000 -0.044 0.000 1.510 122 A HN 0.852 nan 8.150 nan 0.000 0.477 123 E N -2.187 118.002 120.200 -0.017 0.000 2.409 123 E HA 0.370 4.720 4.350 -0.000 0.000 0.280 123 E C -2.144 174.451 176.600 -0.008 0.000 1.079 123 E CA -0.608 55.785 56.400 -0.012 0.000 0.840 123 E CB 1.712 31.408 29.700 -0.007 0.000 1.309 123 E HN 0.587 nan 8.360 nan 0.000 0.447 124 C N 3.832 123.128 119.300 -0.006 0.000 2.248 124 C HA 0.338 4.798 4.460 -0.000 0.000 0.320 124 C C -1.519 173.473 174.990 0.003 0.000 1.065 124 C CA -1.254 57.764 59.018 -0.001 0.000 1.558 124 C CB -0.185 27.554 27.740 -0.002 0.000 1.787 124 C HN 0.566 nan 8.230 nan 0.000 0.426 125 P HA -0.050 nan 4.420 nan 0.000 0.217 125 P C 0.319 177.624 177.300 0.008 0.000 1.148 125 P CA 1.573 64.677 63.100 0.007 0.000 0.828 125 P CB 0.233 31.939 31.700 0.010 0.000 0.783 126 T N -2.404 112.156 114.554 0.009 0.000 2.883 126 T HA 0.146 4.496 4.350 -0.000 0.000 0.301 126 T C 0.382 175.090 174.700 0.013 0.000 1.158 126 T CA -0.608 61.498 62.100 0.011 0.000 1.007 126 T CB 1.730 70.605 68.868 0.012 0.000 1.186 126 T HN -0.140 nan 8.240 nan 0.000 0.499 127 Q N 0.867 120.676 119.800 0.014 0.000 2.368 127 Q HA -0.098 4.242 4.340 -0.000 0.000 0.210 127 Q C 0.561 176.578 176.000 0.028 0.000 0.982 127 Q CA 1.206 57.020 55.803 0.019 0.000 0.884 127 Q CB -0.034 28.716 28.738 0.020 0.000 0.933 127 Q HN 0.777 nan 8.270 nan 0.000 0.460 128 T N -2.421 112.150 114.554 0.028 0.000 3.514 128 T HA 0.513 4.863 4.350 -0.000 0.000 0.259 128 T C -0.799 173.920 174.700 0.032 0.000 1.466 128 T CA -0.668 61.456 62.100 0.040 0.000 1.562 128 T CB 0.737 69.627 68.868 0.037 0.000 0.924 128 T HN 0.177 nan 8.240 nan 0.000 0.678 129 E N 1.442 121.658 120.200 0.027 0.000 2.431 129 E HA 0.501 4.851 4.350 -0.000 0.000 0.287 129 E C -1.946 174.664 176.600 0.017 0.000 1.032 129 E CA -0.795 55.619 56.400 0.024 0.000 0.839 129 E CB 1.775 31.488 29.700 0.020 0.000 1.218 129 E HN 0.507 nan 8.360 nan 0.000 0.424 130 I N 3.543 124.124 120.570 0.019 0.000 2.534 130 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 130 I C -0.828 175.300 176.117 0.019 0.000 1.077 130 I CA -1.043 60.262 61.300 0.009 0.000 1.051 130 I CB 2.083 40.081 38.000 -0.002 0.000 1.234 130 I HN 0.344 nan 8.210 nan 0.000 0.425 131 V N 5.363 125.284 119.914 0.012 0.000 2.340 131 V HA 0.458 4.578 4.120 -0.000 0.000 0.277 131 V C -0.321 175.779 176.094 0.010 0.000 1.017 131 V CA -0.766 61.545 62.300 0.019 0.000 0.820 131 V CB 0.924 32.759 31.823 0.020 0.000 1.028 131 V HN 0.591 nan 8.190 nan 0.000 0.436 132 L N 1.321 122.550 121.223 0.010 0.000 2.302 132 L HA 0.613 4.953 4.340 -0.000 0.000 0.285 132 L C 0.259 177.140 176.870 0.018 0.000 1.090 132 L CA -0.386 54.454 54.840 -0.000 0.000 0.866 132 L CB -0.104 41.945 42.059 -0.017 0.000 1.244 132 L HN 0.445 nan 8.230 nan 0.000 0.435 133 K N 3.186 123.598 120.400 0.020 0.000 2.339 133 K HA 0.639 4.959 4.320 -0.000 0.000 0.286 133 K C 0.340 176.967 176.600 0.046 0.000 1.050 133 K CA -0.084 56.226 56.287 0.038 0.000 0.956 133 K CB 1.382 33.896 32.500 0.024 0.000 0.990 133 K HN 0.874 nan 8.250 nan 0.000 0.475 134 G N 0.413 109.266 108.800 0.088 0.000 2.696 134 G HA2 0.474 4.434 3.960 -0.000 0.000 0.295 134 G HA3 0.474 4.434 3.960 -0.000 0.000 0.295 134 G C 0.052 175.063 174.900 0.185 0.000 1.398 134 G CA -0.589 44.571 45.100 0.099 0.000 0.920 134 G HN 0.529 nan 8.290 nan 0.000 0.492 135 A N 0.189 123.097 122.820 0.147 0.000 1.935 135 A HA 0.221 4.541 4.320 -0.000 0.000 0.214 135 A C 0.960 178.740 177.584 0.326 0.000 1.178 135 A CA 0.901 53.045 52.037 0.179 0.000 0.640 135 A CB -0.098 18.950 19.000 0.080 0.000 0.825 135 A HN 0.522 nan 8.150 nan 0.000 0.447 136 D N -0.427 120.086 120.400 0.188 0.000 2.312 136 D HA 0.229 4.869 4.640 -0.000 0.000 0.252 136 D C 0.892 177.167 176.300 -0.043 0.000 1.150 136 D CA -0.045 54.017 54.000 0.105 0.000 0.870 136 D CB 1.644 42.464 40.800 0.033 0.000 1.153 136 D HN 0.181 nan 8.370 nan 0.000 0.457 137 K N 3.485 123.705 120.400 -0.301 0.000 1.991 137 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 137 K C 1.723 178.095 176.600 -0.380 0.000 1.045 137 K CA 1.304 57.119 56.287 -0.787 0.000 0.937 137 K CB -0.268 31.562 32.500 -1.116 0.000 0.720 137 K HN 0.360 nan 8.250 nan 0.000 0.438 138 Q N 0.856 120.514 119.800 -0.237 0.000 2.014 138 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 138 Q C 2.011 177.946 176.000 -0.108 0.000 0.993 138 Q CA 2.590 58.304 55.803 -0.149 0.000 0.850 138 Q CB -0.583 28.097 28.738 -0.097 0.000 0.916 138 Q HN 0.227 nan 8.270 nan 0.000 0.417 139 V N 2.040 121.908 119.914 -0.077 0.000 2.218 139 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 139 V C 2.663 178.731 176.094 -0.044 0.000 1.057 139 V CA 2.593 64.868 62.300 -0.042 0.000 1.022 139 V CB -1.244 30.566 31.823 -0.021 0.000 0.645 139 V HN 0.659 nan 8.190 nan 0.000 0.451 140 I N 0.641 121.176 120.570 -0.058 0.000 2.248 140 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 140 I C 2.337 178.417 176.117 -0.063 0.000 1.107 140 I CA 2.265 63.536 61.300 -0.048 0.000 1.373 140 I CB -1.528 36.449 38.000 -0.039 0.000 1.055 140 I HN 0.179 nan 8.210 nan 0.000 0.418 141 G N -0.254 108.479 108.800 -0.112 0.000 2.422 141 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 141 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 141 G C 1.575 176.436 174.900 -0.064 0.000 1.146 141 G CA 1.080 46.106 45.100 -0.124 0.000 0.769 141 G HN 0.523 nan 8.290 nan 0.000 0.547 142 Q N 0.574 120.353 119.800 -0.035 0.000 1.946 142 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 142 Q C 2.714 178.751 176.000 0.062 0.000 0.979 142 Q CA 2.242 58.051 55.803 0.011 0.000 0.834 142 Q CB -0.706 28.037 28.738 0.008 0.000 0.899 142 Q HN 0.445 nan 8.270 nan 0.000 0.431 143 V N -0.906 119.045 119.914 0.062 0.000 3.140 143 V HA -0.112 4.008 4.120 -0.000 0.000 0.269 143 V C 1.832 177.998 176.094 0.119 0.000 1.149 143 V CA 1.713 64.078 62.300 0.109 0.000 1.162 143 V CB -1.499 30.343 31.823 0.031 0.000 0.756 143 V HN 0.407 nan 8.190 nan 0.000 0.523 144 A N 0.695 123.572 122.820 0.094 0.000 1.874 144 A HA 0.320 4.640 4.320 -0.000 0.000 0.214 144 A C 2.476 180.228 177.584 0.279 0.000 1.189 144 A CA 1.642 53.764 52.037 0.141 0.000 0.615 144 A CB -0.970 18.061 19.000 0.052 0.000 0.830 144 A HN 0.916 nan 8.150 nan 0.000 0.443 145 A N -0.457 122.516 122.820 0.255 0.000 1.969 145 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 145 A C 1.850 179.576 177.584 0.237 0.000 1.169 145 A CA 1.645 53.872 52.037 0.317 0.000 0.635 145 A CB -0.549 18.584 19.000 0.223 0.000 0.810 145 A HN 0.485 nan 8.150 nan 0.000 0.445 146 D N 0.043 120.576 120.400 0.222 0.000 2.106 146 D HA -0.168 4.472 4.640 -0.000 0.000 0.191 146 D C 1.926 178.442 176.300 0.359 0.000 0.997 146 D CA 1.503 55.652 54.000 0.249 0.000 0.834 146 D CB -0.175 40.804 40.800 0.299 0.000 0.956 146 D HN 0.380 nan 8.370 nan 0.000 0.448 147 L N 0.694 122.111 121.223 0.322 0.000 1.990 147 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 147 L C 2.570 179.557 176.870 0.194 0.000 1.072 147 L CA 1.892 56.842 54.840 0.184 0.000 0.755 147 L CB -0.359 41.755 42.059 0.092 0.000 0.889 147 L HN 0.070 nan 8.230 nan 0.000 0.432 148 R N 0.403 120.998 120.500 0.158 0.000 2.148 148 R HA -0.039 4.301 4.340 -0.000 0.000 0.227 148 R C 1.935 178.314 176.300 0.130 0.000 1.103 148 R CA 1.292 57.435 56.100 0.072 0.000 0.983 148 R CB -1.337 28.885 30.300 -0.130 0.000 0.874 148 R HN 0.223 nan 8.270 nan 0.000 0.451 149 A N 0.177 123.109 122.820 0.187 0.000 2.125 149 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 149 A C 1.121 178.791 177.584 0.144 0.000 1.156 149 A CA 0.786 52.904 52.037 0.134 0.000 0.671 149 A CB -0.793 18.264 19.000 0.094 0.000 0.794 149 A HN 0.441 nan 8.150 nan 0.000 0.459 150 Y N -1.587 118.736 120.300 0.039 0.000 2.680 150 Y HA 0.042 4.592 4.550 -0.000 0.000 0.303 150 Y C 2.215 178.251 175.900 0.225 0.000 1.166 150 Y CA 1.383 59.524 58.100 0.068 0.000 1.344 150 Y CB -0.020 38.440 38.460 -0.001 0.000 1.002 150 Y HN 0.368 nan 8.280 nan 0.000 0.537 151 R N -1.746 118.910 120.500 0.261 0.000 3.892 151 R HA 0.167 4.507 4.340 -0.000 0.000 0.051 151 R C -0.742 175.626 176.300 0.113 0.000 0.775 151 R CA 0.049 56.264 56.100 0.191 0.000 2.306 151 R CB 0.316 30.724 30.300 0.180 0.000 1.401 151 R HN -0.056 nan 8.270 nan 0.000 0.457 152 R N 0.183 120.733 120.500 0.083 0.000 1.168 152 R HA -0.091 4.249 4.340 -0.000 0.000 0.418 152 R C -2.840 173.478 176.300 0.030 0.000 1.353 152 R CA 0.585 56.702 56.100 0.029 0.000 1.272 152 R CB -0.938 29.381 30.300 0.032 0.000 3.598 152 R HN 0.182 nan 8.270 nan 0.000 0.493 153 P HA -0.009 nan 4.420 nan 0.000 0.263 153 P C -0.664 176.642 177.300 0.010 0.000 1.175 153 P CA 0.307 63.409 63.100 0.002 0.000 0.761 153 P CB 0.467 32.150 31.700 -0.028 0.000 0.794 154 E N 5.431 125.647 120.200 0.027 0.000 2.113 154 E HA 0.211 4.561 4.350 -0.000 0.000 0.273 154 E C -2.422 174.163 176.600 -0.026 0.000 0.924 154 E CA -2.634 53.791 56.400 0.040 0.000 0.764 154 E CB 1.058 30.829 29.700 0.119 0.000 1.104 154 E HN 0.205 nan 8.360 nan 0.000 0.406 155 P HA 0.024 nan 4.420 nan 0.000 0.251 155 P C -0.993 175.939 177.300 -0.613 0.000 1.624 155 P CA 0.777 63.669 63.100 -0.346 0.000 0.907 155 P CB -0.689 30.769 31.700 -0.403 0.000 1.867 156 Y N -1.933 118.363 120.300 -0.006 0.000 2.580 156 Y HA 0.237 4.787 4.550 -0.000 0.000 0.290 156 Y C 1.711 177.603 175.900 -0.013 0.000 0.981 156 Y CA -0.199 57.896 58.100 -0.008 0.000 1.120 156 Y CB 0.714 39.169 38.460 -0.008 0.000 1.415 156 Y HN -0.165 nan 8.280 nan 0.000 0.588 157 K N -0.649 119.818 120.400 0.111 0.000 2.612 157 K HA 0.317 4.637 4.320 -0.000 0.000 0.199 157 K C 1.051 177.659 176.600 0.014 0.000 1.520 157 K CA 0.808 57.126 56.287 0.051 0.000 1.039 157 K CB 0.902 33.428 32.500 0.043 0.000 1.286 157 K HN 0.134 nan 8.250 nan 0.000 0.622 158 G N 1.789 110.595 108.800 0.011 0.000 2.196 158 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 158 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 158 G C -0.275 174.625 174.900 0.000 0.000 0.975 158 G CA 0.956 46.053 45.100 -0.005 0.000 0.648 158 G HN 0.248 nan 8.290 nan 0.000 0.538 159 K N 0.681 121.084 120.400 0.005 0.000 2.527 159 K HA 0.412 4.732 4.320 -0.000 0.000 0.278 159 K C 0.877 177.528 176.600 0.084 0.000 0.981 159 K CA 1.154 57.441 56.287 -0.000 0.000 1.009 159 K CB 0.276 32.770 32.500 -0.010 0.000 0.895 159 K HN 1.534 nan 8.250 nan 0.000 0.493 160 G N 0.075 108.972 108.800 0.163 0.000 2.392 160 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.677 160 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.677 160 G C -1.096 173.882 174.900 0.131 0.000 1.334 160 G CA -1.104 44.126 45.100 0.218 0.000 0.961 160 G HN 0.372 nan 8.290 nan 0.000 0.616 161 V N 2.239 122.215 119.914 0.104 0.000 2.508 161 V HA 0.669 4.789 4.120 -0.000 0.000 0.281 161 V C 0.668 176.699 176.094 -0.106 0.000 1.041 161 V CA 0.328 62.643 62.300 0.026 0.000 1.016 161 V CB 0.864 32.709 31.823 0.037 0.000 0.984 161 V HN 1.144 nan 8.190 nan 0.000 0.478 162 R N 4.621 125.029 120.500 -0.153 0.000 2.626 162 R HA 0.344 4.684 4.340 -0.000 0.000 0.274 162 R C -1.517 174.638 176.300 -0.242 0.000 1.031 162 R CA -0.815 55.086 56.100 -0.332 0.000 0.898 162 R CB 0.783 30.971 30.300 -0.187 0.000 1.222 162 R HN 0.460 nan 8.270 nan 0.000 0.455 163 Y N 1.197 121.518 120.300 0.034 0.000 2.550 163 Y HA 0.249 4.799 4.550 -0.000 0.000 0.343 163 Y C 1.940 177.853 175.900 0.022 0.000 1.245 163 Y CA 0.454 58.569 58.100 0.026 0.000 1.462 163 Y CB 0.114 38.587 38.460 0.021 0.000 1.340 163 Y HN 0.796 nan 8.280 nan 0.000 0.604 164 A N 0.805 123.730 122.820 0.176 0.000 1.933 164 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 164 A C 1.205 178.845 177.584 0.093 0.000 1.175 164 A CA 1.766 53.863 52.037 0.101 0.000 0.628 164 A CB -0.722 18.324 19.000 0.078 0.000 0.814 164 A HN 0.853 nan 8.150 nan 0.000 0.444 165 D N -0.033 120.437 120.400 0.115 0.000 3.060 165 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 165 D C 0.595 176.960 176.300 0.108 0.000 1.274 165 D CA -0.081 53.970 54.000 0.085 0.000 0.864 165 D CB 0.104 40.938 40.800 0.056 0.000 1.073 165 D HN 0.534 nan 8.370 nan 0.000 0.473 166 E N -0.724 119.543 120.200 0.111 0.000 2.803 166 E HA 0.244 4.594 4.350 -0.000 0.000 0.250 166 E C 0.586 177.220 176.600 0.057 0.000 1.102 166 E CA -0.515 55.949 56.400 0.106 0.000 1.017 166 E CB 0.465 30.218 29.700 0.088 0.000 1.346 166 E HN 0.003 nan 8.360 nan 0.000 0.532 167 V N -3.064 116.874 119.914 0.040 0.000 3.449 167 V HA 0.280 4.400 4.120 -0.000 0.000 0.208 167 V C 0.628 176.726 176.094 0.006 0.000 1.269 167 V CA 0.129 62.441 62.300 0.021 0.000 1.301 167 V CB -0.735 31.099 31.823 0.018 0.000 1.306 167 V HN 0.455 nan 8.190 nan 0.000 0.531 168 V N 2.278 122.191 119.914 -0.002 0.000 4.438 168 V HA -0.219 3.901 4.120 -0.000 0.000 0.425 168 V C 1.389 177.469 176.094 -0.023 0.000 0.682 168 V CA 1.233 63.522 62.300 -0.018 0.000 1.725 168 V CB -1.820 29.992 31.823 -0.018 0.000 2.088 168 V HN 0.728 nan 8.190 nan 0.000 0.484 169 R N 2.331 122.811 120.500 -0.034 0.000 2.048 169 R HA 0.245 4.585 4.340 -0.000 0.000 0.221 169 R C 1.040 177.309 176.300 -0.052 0.000 1.174 169 R CA 1.039 57.117 56.100 -0.036 0.000 0.971 169 R CB 0.038 30.316 30.300 -0.037 0.000 0.863 169 R HN 1.405 nan 8.270 nan 0.000 0.439 170 T N 0.453 114.953 114.554 -0.089 0.000 0.542 170 T HA -0.129 4.221 4.350 -0.000 0.000 0.774 170 T C -0.776 173.863 174.700 -0.101 0.000 0.992 170 T CA 0.132 62.151 62.100 -0.135 0.000 4.076 170 T CB -0.193 68.619 68.868 -0.094 0.000 2.303 170 T HN 0.063 nan 8.240 nan 0.000 0.398 171 K N 2.275 122.593 120.400 -0.137 0.000 2.295 171 K HA 0.581 4.901 4.320 -0.000 0.000 0.239 171 K C 0.760 177.379 176.600 0.031 0.000 0.991 171 K CA -0.643 55.614 56.287 -0.050 0.000 0.845 171 K CB 1.406 33.876 32.500 -0.050 0.000 1.197 171 K HN 1.047 nan 8.250 nan 0.000 0.441 172 E N 0.292 120.525 120.200 0.054 0.000 2.425 172 E HA 0.343 4.693 4.350 -0.000 0.000 0.258 172 E C -0.135 176.553 176.600 0.147 0.000 1.151 172 E CA -0.545 55.907 56.400 0.087 0.000 0.958 172 E CB 0.482 30.213 29.700 0.051 0.000 0.968 172 E HN 0.506 nan 8.360 nan 0.000 0.451 173 A N 1.433 124.329 122.820 0.125 0.000 2.292 173 A HA 0.134 4.454 4.320 -0.000 0.000 0.265 173 A C 0.149 177.775 177.584 0.070 0.000 1.133 173 A CA -0.298 51.800 52.037 0.102 0.000 0.807 173 A CB 0.170 19.178 19.000 0.014 0.000 1.102 173 A HN 0.697 nan 8.150 nan 0.000 0.502 174 K N 0.536 120.961 120.400 0.043 0.000 2.379 174 K HA 0.044 4.364 4.320 -0.000 0.000 0.284 174 K C -0.414 176.196 176.600 0.017 0.000 1.044 174 K CA -0.173 56.133 56.287 0.032 0.000 0.974 174 K CB 0.315 32.825 32.500 0.018 0.000 0.962 174 K HN 0.414 nan 8.250 nan 0.000 0.474 175 K N 5.648 126.059 120.400 0.018 0.000 2.449 175 K HA -0.001 4.319 4.320 -0.000 0.000 0.237 175 K C -0.145 176.459 176.600 0.006 0.000 1.265 175 K CA 0.251 56.545 56.287 0.011 0.000 1.193 175 K CB -0.128 32.379 32.500 0.012 0.000 1.515 175 K HN 0.581 nan 8.250 nan 0.000 0.259 176 K N 0.000 120.401 120.400 0.002 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 176 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543