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 2r1t_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE IXPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAIAAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 S N 0.823 116.518 115.700 -0.007 0.000 2.585 3 S HA 0.636 5.106 4.470 0.000 0.000 0.277 3 S C -0.191 174.408 174.600 -0.002 0.000 1.241 3 S CA -0.729 57.469 58.200 -0.003 0.000 1.041 3 S CB 0.891 64.092 63.200 0.001 0.000 0.987 3 S HN 0.645 nan 8.310 nan 0.000 0.512 4 K N 1.617 122.019 120.400 0.003 0.000 2.219 4 K HA 0.322 4.642 4.320 0.000 0.000 0.258 4 K C 0.013 176.629 176.600 0.026 0.000 1.008 4 K CA 0.001 56.293 56.287 0.009 0.000 0.928 4 K CB 0.366 32.871 32.500 0.008 0.000 0.983 4 K HN 0.671 nan 8.250 nan 0.000 0.484 5 R N 0.013 120.542 120.500 0.048 0.000 2.670 5 R HA 0.618 4.958 4.340 0.000 0.000 0.289 5 R C -0.858 175.565 176.300 0.205 0.000 0.965 5 R CA -0.761 55.410 56.100 0.118 0.000 0.899 5 R CB 2.064 32.407 30.300 0.071 0.000 1.173 5 R HN 0.666 nan 8.270 nan 0.000 0.456 6 A N 2.590 125.531 122.820 0.202 0.000 2.371 6 A HA 0.591 4.911 4.320 0.000 0.000 0.311 6 A C -1.603 175.942 177.584 -0.065 0.000 1.068 6 A CA -0.643 51.449 52.037 0.092 0.000 0.744 6 A CB 1.393 20.400 19.000 0.012 0.000 1.239 6 A HN 0.526 nan 8.150 nan 0.000 0.435 7 L N 3.110 124.151 121.223 -0.303 0.000 2.305 7 L HA 0.696 5.036 4.340 0.000 0.000 0.284 7 L C -1.164 175.552 176.870 -0.256 0.000 1.013 7 L CA -0.256 54.248 54.840 -0.560 0.000 0.819 7 L CB 1.696 43.109 42.059 -1.076 0.000 1.227 7 L HN 0.387 nan 8.230 nan 0.000 0.417 8 V N 7.013 126.820 119.914 -0.178 0.000 2.334 8 V HA 0.401 4.521 4.120 0.000 0.000 0.281 8 V C 0.221 176.264 176.094 -0.085 0.000 1.016 8 V CA -0.448 61.797 62.300 -0.091 0.000 0.832 8 V CB 1.271 33.063 31.823 -0.052 0.000 0.999 8 V HN 0.598 nan 8.190 nan 0.000 0.439 9 I N 6.031 126.561 120.570 -0.066 0.000 2.322 9 I HA 0.235 4.405 4.170 0.000 0.000 0.292 9 I C -0.318 175.783 176.117 -0.028 0.000 1.060 9 I CA -0.271 60.999 61.300 -0.051 0.000 1.309 9 I CB 1.023 38.998 38.000 -0.041 0.000 1.415 9 I HN 0.395 nan 8.210 nan 0.000 0.492 10 L N 8.042 129.249 121.223 -0.027 0.000 2.262 10 L HA 0.721 5.061 4.340 0.000 0.000 0.288 10 L C -0.044 176.818 176.870 -0.013 0.000 1.035 10 L CA 0.038 54.867 54.840 -0.018 0.000 0.820 10 L CB 0.817 42.865 42.059 -0.019 0.000 1.204 10 L HN 0.656 nan 8.230 nan 0.000 0.424 11 A N 4.757 127.571 122.820 -0.010 0.000 2.354 11 A HA 0.540 4.860 4.320 0.000 0.000 0.321 11 A C -0.599 176.979 177.584 -0.009 0.000 1.125 11 A CA -0.882 51.151 52.037 -0.007 0.000 0.799 11 A CB 0.801 19.800 19.000 -0.001 0.000 1.293 11 A HN 0.695 nan 8.150 nan 0.000 0.452 12 K N 0.231 120.626 120.400 -0.007 0.000 2.484 12 K HA 0.313 4.633 4.320 0.000 0.000 0.280 12 K C 1.073 177.666 176.600 -0.012 0.000 1.013 12 K CA 1.457 57.738 56.287 -0.009 0.000 1.029 12 K CB -0.093 32.403 32.500 -0.007 0.000 0.902 12 K HN 1.849 nan 8.250 nan 0.000 0.481 13 G N 1.776 110.567 108.800 -0.015 0.000 2.175 13 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 13 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 13 G C 0.128 175.013 174.900 -0.025 0.000 0.982 13 G CA 0.036 45.124 45.100 -0.020 0.000 0.641 13 G HN 0.949 nan 8.290 nan 0.000 0.527 14 A N 0.114 122.921 122.820 -0.023 0.000 2.445 14 A HA 0.530 4.850 4.320 0.000 0.000 0.242 14 A C 0.678 178.243 177.584 -0.032 0.000 1.075 14 A CA 0.182 52.203 52.037 -0.027 0.000 0.777 14 A CB 0.386 19.373 19.000 -0.021 0.000 1.013 14 A HN 0.298 nan 8.150 nan 0.000 0.493 15 E N 1.582 121.757 120.200 -0.040 0.000 2.166 15 E HA -0.000 4.350 4.350 0.000 0.000 0.279 15 E C 1.127 177.706 176.600 -0.036 0.000 1.095 15 E CA -0.098 56.277 56.400 -0.043 0.000 0.888 15 E CB 0.508 30.175 29.700 -0.056 0.000 1.041 15 E HN 0.728 nan 8.360 nan 0.000 0.414 16 E N 4.976 125.159 120.200 -0.029 0.000 2.160 16 E HA -0.235 4.115 4.350 0.000 0.000 0.195 16 E C 1.409 177.990 176.600 -0.032 0.000 0.991 16 E CA 1.161 57.545 56.400 -0.026 0.000 0.810 16 E CB -0.242 29.447 29.700 -0.018 0.000 0.742 16 E HN 0.562 nan 8.360 nan 0.000 0.466 17 M N 0.619 120.198 119.600 -0.036 0.000 2.200 17 M HA -0.069 4.411 4.480 0.000 0.000 0.265 17 M C 1.858 178.114 176.300 -0.072 0.000 1.066 17 M CA 1.457 56.727 55.300 -0.050 0.000 1.127 17 M CB -0.196 32.382 32.600 -0.036 0.000 1.379 17 M HN 0.037 nan 8.290 nan 0.000 0.420 18 E N -0.553 119.610 120.200 -0.061 0.000 2.478 18 E HA -0.065 4.285 4.350 0.000 0.000 0.198 18 E C 1.502 178.086 176.600 -0.026 0.000 1.046 18 E CA 0.835 57.197 56.400 -0.063 0.000 0.870 18 E CB 0.064 29.710 29.700 -0.089 0.000 0.818 18 E HN 0.453 nan 8.360 nan 0.000 0.527 19 T N -0.354 114.183 114.554 -0.029 0.000 2.988 19 T HA -0.012 4.338 4.350 0.000 0.000 0.240 19 T C 2.050 176.737 174.700 -0.023 0.000 1.014 19 T CA 0.259 62.351 62.100 -0.014 0.000 1.155 19 T CB 0.035 68.893 68.868 -0.018 0.000 0.872 19 T HN -0.048 nan 8.240 nan 0.000 0.440 20 V N 1.916 121.807 119.914 -0.038 0.000 2.427 20 V HA -0.076 4.044 4.120 0.000 0.000 0.248 20 V C 2.392 178.443 176.094 -0.073 0.000 1.051 20 V CA 1.350 63.625 62.300 -0.043 0.000 1.048 20 V CB -0.669 31.133 31.823 -0.034 0.000 0.666 20 V HN 0.441 nan 8.190 nan 0.000 0.456 21 I N 0.063 120.553 120.570 -0.134 0.000 2.179 21 I HA -0.159 4.011 4.170 0.000 0.000 0.242 21 I C -0.158 175.862 176.117 -0.161 0.000 1.088 21 I CA 1.755 62.900 61.300 -0.257 0.000 1.357 21 I CB -1.431 36.256 38.000 -0.522 0.000 1.051 21 I HN 0.362 nan 8.210 nan 0.000 0.409 22 P HA -0.092 nan 4.420 nan 0.000 0.216 22 P C 2.010 179.286 177.300 -0.039 0.000 1.153 22 P CA 1.073 64.152 63.100 -0.034 0.000 0.844 22 P CB 0.075 31.808 31.700 0.055 0.000 0.787 23 V N 0.549 120.446 119.914 -0.028 0.000 2.287 23 V HA -0.266 3.854 4.120 0.000 0.000 0.248 23 V C 2.275 178.359 176.094 -0.016 0.000 1.053 23 V CA 2.233 64.520 62.300 -0.021 0.000 1.027 23 V CB -1.140 30.673 31.823 -0.017 0.000 0.646 23 V HN 0.198 nan 8.190 nan 0.000 0.447 24 D N 0.140 120.529 120.400 -0.018 0.000 2.078 24 D HA -0.142 4.498 4.640 0.000 0.000 0.193 24 D C 2.145 178.453 176.300 0.012 0.000 0.990 24 D CA 1.746 55.746 54.000 0.000 0.000 0.827 24 D CB -0.052 40.751 40.800 0.005 0.000 0.975 24 D HN 0.262 nan 8.370 nan 0.000 0.451 25 V N 1.142 121.061 119.914 0.008 0.000 2.332 25 V HA -0.260 3.860 4.120 0.000 0.000 0.248 25 V C 2.747 178.847 176.094 0.009 0.000 1.055 25 V CA 1.549 63.867 62.300 0.031 0.000 1.038 25 V CB -0.449 31.396 31.823 0.037 0.000 0.651 25 V HN 0.281 nan 8.190 nan 0.000 0.450 26 M N -0.961 118.631 119.600 -0.013 0.000 2.175 26 M HA -0.159 4.321 4.480 0.000 0.000 0.264 26 M C 2.439 178.737 176.300 -0.003 0.000 1.063 26 M CA 1.728 57.017 55.300 -0.018 0.000 1.119 26 M CB -0.451 32.129 32.600 -0.033 0.000 1.377 26 M HN 0.200 nan 8.290 nan 0.000 0.415 27 R N -0.198 120.303 120.500 0.002 0.000 2.115 27 R HA -0.066 4.274 4.340 0.000 0.000 0.230 27 R C 2.164 178.471 176.300 0.012 0.000 1.111 27 R CA 1.058 57.163 56.100 0.008 0.000 0.976 27 R CB -0.169 30.136 30.300 0.009 0.000 0.870 27 R HN 0.367 nan 8.270 nan 0.000 0.445 28 R N -0.037 120.473 120.500 0.017 0.000 2.189 28 R HA -0.014 4.326 4.340 0.000 0.000 0.223 28 R C 1.788 178.097 176.300 0.016 0.000 1.092 28 R CA 1.110 57.222 56.100 0.021 0.000 0.989 28 R CB -0.017 30.303 30.300 0.033 0.000 0.876 28 R HN 0.138 nan 8.270 nan 0.000 0.457 29 A N 0.001 122.827 122.820 0.011 0.000 2.251 29 A HA 0.232 4.552 4.320 0.000 0.000 0.209 29 A C 1.347 178.934 177.584 0.004 0.000 1.187 29 A CA 0.656 52.697 52.037 0.006 0.000 0.823 29 A CB -0.064 18.936 19.000 -0.000 0.000 0.846 29 A HN 0.413 nan 8.150 nan 0.000 0.486 30 G N -0.813 107.991 108.800 0.006 0.000 2.143 30 G HA2 -0.230 3.730 3.960 0.000 0.000 0.249 30 G HA3 -0.230 3.730 3.960 0.000 0.000 0.249 30 G C 0.107 175.011 174.900 0.007 0.000 0.981 30 G CA 0.306 45.410 45.100 0.006 0.000 0.665 30 G HN 0.470 nan 8.290 nan 0.000 0.528 31 I N 0.587 121.161 120.570 0.006 0.000 2.474 31 I HA 0.240 4.410 4.170 0.000 0.000 0.287 31 I C 0.913 177.041 176.117 0.018 0.000 1.048 31 I CA -0.401 60.905 61.300 0.010 0.000 1.383 31 I CB 1.290 39.292 38.000 0.004 0.000 1.412 31 I HN 0.052 nan 8.210 nan 0.000 0.531 32 K N 6.360 126.778 120.400 0.029 0.000 2.292 32 K HA 0.335 4.655 4.320 0.000 0.000 0.290 32 K C -1.145 175.490 176.600 0.060 0.000 1.083 32 K CA -0.338 55.972 56.287 0.039 0.000 0.918 32 K CB 0.459 32.982 32.500 0.039 0.000 1.089 32 K HN 0.401 nan 8.250 nan 0.000 0.473 33 V N 3.877 123.816 119.914 0.041 0.000 2.439 33 V HA 0.229 4.349 4.120 0.000 0.000 0.282 33 V C -0.058 176.054 176.094 0.031 0.000 1.039 33 V CA -0.610 61.708 62.300 0.031 0.000 0.913 33 V CB 1.704 33.530 31.823 0.005 0.000 0.983 33 V HN 0.741 nan 8.190 nan 0.000 0.460 34 T N 4.243 118.806 114.554 0.016 0.000 2.791 34 T HA 0.390 4.740 4.350 0.000 0.000 0.288 34 T C -0.284 174.383 174.700 -0.055 0.000 0.999 34 T CA -0.297 61.804 62.100 0.002 0.000 0.952 34 T CB 1.305 70.202 68.868 0.048 0.000 0.938 34 T HN 0.341 nan 8.240 nan 0.000 0.444 35 V N 3.635 123.530 119.914 -0.032 0.000 2.353 35 V HA 0.581 4.701 4.120 0.000 0.000 0.264 35 V C 0.480 176.552 176.094 -0.038 0.000 1.049 35 V CA -0.673 61.603 62.300 -0.039 0.000 0.896 35 V CB 0.344 32.154 31.823 -0.022 0.000 1.025 35 V HN 1.022 nan 8.190 nan 0.000 0.475 36 A N 4.278 127.063 122.820 -0.058 0.000 2.288 36 A HA 0.758 5.078 4.320 0.000 0.000 0.320 36 A C 0.584 178.147 177.584 -0.034 0.000 1.217 36 A CA -0.198 51.811 52.037 -0.046 0.000 0.840 36 A CB 0.974 19.932 19.000 -0.069 0.000 1.179 36 A HN 0.908 nan 8.150 nan 0.000 0.504 37 G N 1.281 110.069 108.800 -0.021 0.000 2.349 37 G HA2 0.407 4.367 3.960 0.000 0.000 0.281 37 G HA3 0.407 4.367 3.960 0.000 0.000 0.281 37 G C 0.707 175.599 174.900 -0.013 0.000 1.182 37 G CA -0.301 44.790 45.100 -0.015 0.000 0.899 37 G HN 0.860 nan 8.290 nan 0.000 0.455 38 L N 3.633 124.848 121.223 -0.012 0.000 1.989 38 L HA -0.078 4.262 4.340 0.000 0.000 0.211 38 L C 2.739 179.606 176.870 -0.004 0.000 1.071 38 L CA 2.848 57.684 54.840 -0.008 0.000 0.749 38 L CB -0.341 41.717 42.059 -0.002 0.000 0.890 38 L HN 0.530 nan 8.230 nan 0.000 0.431 39 A N -1.692 121.126 122.820 -0.003 0.000 2.167 39 A HA 0.501 4.821 4.320 0.000 0.000 0.214 39 A C 1.170 178.753 177.584 -0.001 0.000 1.151 39 A CA 0.830 52.866 52.037 -0.001 0.000 0.735 39 A CB -0.731 18.269 19.000 -0.000 0.000 0.802 39 A HN 0.720 nan 8.150 nan 0.000 0.467 40 G N -0.462 108.337 108.800 -0.002 0.000 2.332 40 G HA2 0.122 4.082 3.960 0.000 0.000 0.265 40 G HA3 0.122 4.082 3.960 0.000 0.000 0.265 40 G C 0.190 175.089 174.900 -0.002 0.000 1.329 40 G CA -0.066 45.034 45.100 -0.001 0.000 0.949 40 G HN 0.403 nan 8.290 nan 0.000 0.476 41 K N 0.010 120.410 120.400 -0.000 0.000 2.404 41 K HA 0.206 4.526 4.320 0.000 0.000 0.194 41 K C -0.309 176.291 176.600 -0.001 0.000 1.023 41 K CA 0.071 56.358 56.287 -0.000 0.000 1.094 41 K CB 0.304 32.805 32.500 0.002 0.000 0.841 41 K HN 0.357 nan 8.250 nan 0.000 0.523 42 D N 4.090 124.489 120.400 -0.001 0.000 2.362 42 D HA 0.117 4.757 4.640 0.000 0.000 0.242 42 D C -2.112 174.187 176.300 -0.002 0.000 1.132 42 D CA -1.262 52.737 54.000 -0.001 0.000 0.907 42 D CB 0.824 41.624 40.800 -0.001 0.000 1.195 42 D HN 0.122 nan 8.370 nan 0.000 0.429 43 P HA -0.015 nan 4.420 nan 0.000 0.266 43 P C -0.487 176.810 177.300 -0.004 0.000 1.195 43 P CA -0.101 62.997 63.100 -0.003 0.000 0.768 43 P CB 0.684 32.383 31.700 -0.002 0.000 0.838 44 V N 3.998 123.909 119.914 -0.006 0.000 2.435 44 V HA 0.217 4.337 4.120 0.000 0.000 0.290 44 V C 0.652 176.741 176.094 -0.007 0.000 1.030 44 V CA -0.457 61.839 62.300 -0.007 0.000 0.881 44 V CB 1.189 33.007 31.823 -0.008 0.000 0.983 44 V HN 0.564 nan 8.190 nan 0.000 0.445 45 Q N 3.722 123.518 119.800 -0.007 0.000 2.361 45 Q HA 0.267 4.607 4.340 0.000 0.000 0.250 45 Q C -0.368 175.626 176.000 -0.011 0.000 1.023 45 Q CA -0.459 55.339 55.803 -0.008 0.000 0.915 45 Q CB 0.646 29.380 28.738 -0.007 0.000 1.238 45 Q HN 0.883 nan 8.270 nan 0.000 0.451 46 C N 1.722 121.014 119.300 -0.012 0.000 2.633 46 C HA 0.046 4.506 4.460 0.000 0.000 0.345 46 C C 2.306 177.285 174.990 -0.017 0.000 1.384 46 C CA 0.151 59.160 59.018 -0.015 0.000 2.418 46 C CB 0.663 28.394 27.740 -0.016 0.000 2.425 46 C HN 1.084 nan 8.230 nan 0.000 0.705 47 S N 0.743 116.429 115.700 -0.022 0.000 2.387 47 S HA -0.188 4.282 4.470 0.000 0.000 0.230 47 S C 1.163 175.750 174.600 -0.021 0.000 1.035 47 S CA 1.468 59.654 58.200 -0.025 0.000 1.014 47 S CB -0.281 62.898 63.200 -0.034 0.000 0.836 47 S HN 0.739 nan 8.310 nan 0.000 0.466 48 R N 1.042 121.531 120.500 -0.018 0.000 2.831 48 R HA 0.331 4.671 4.340 0.000 0.000 0.337 48 R C -0.365 175.929 176.300 -0.010 0.000 1.200 48 R CA 0.159 56.250 56.100 -0.014 0.000 1.088 48 R CB -0.616 29.677 30.300 -0.012 0.000 1.397 48 R HN 0.227 nan 8.270 nan 0.000 0.581 49 D N -1.648 118.746 120.400 -0.010 0.000 3.059 49 D HA -0.164 4.476 4.640 0.000 0.000 0.213 49 D C -0.577 175.719 176.300 -0.006 0.000 1.144 49 D CA 0.909 54.904 54.000 -0.008 0.000 0.975 49 D CB -1.086 39.711 40.800 -0.006 0.000 1.125 49 D HN 0.071 nan 8.370 nan 0.000 0.412 50 V N 1.095 121.005 119.914 -0.007 0.000 2.521 50 V HA 0.148 4.268 4.120 0.000 0.000 0.286 50 V C 0.920 177.010 176.094 -0.006 0.000 1.034 50 V CA -0.295 62.002 62.300 -0.006 0.000 1.045 50 V CB 1.665 33.485 31.823 -0.006 0.000 0.974 50 V HN -0.061 nan 8.190 nan 0.000 0.480 51 V N 7.712 127.624 119.914 -0.005 0.000 2.364 51 V HA 0.436 4.556 4.120 0.000 0.000 0.272 51 V C 0.229 176.321 176.094 -0.004 0.000 1.036 51 V CA -0.070 62.227 62.300 -0.005 0.000 0.880 51 V CB 0.972 32.793 31.823 -0.003 0.000 0.991 51 V HN 0.628 nan 8.190 nan 0.000 0.460 55 D N -0.031 120.368 120.400 -0.002 0.000 2.269 55 D HA 0.326 4.966 4.640 0.000 0.000 0.208 55 D C 0.841 177.145 176.300 0.008 0.000 0.963 55 D CA 1.457 55.460 54.000 0.005 0.000 0.864 55 D CB 0.494 41.299 40.800 0.009 0.000 0.936 55 D HN 0.705 nan 8.370 nan 0.000 0.505 56 A N -0.174 122.649 122.820 0.004 0.000 2.515 56 A HA 0.458 4.778 4.320 0.000 0.000 0.292 56 A C -0.688 176.897 177.584 0.002 0.000 1.065 56 A CA -0.529 51.513 52.037 0.008 0.000 0.641 56 A CB 0.657 19.668 19.000 0.018 0.000 1.306 56 A HN 0.015 nan 8.150 nan 0.000 0.441 57 S N -0.235 115.468 115.700 0.004 0.000 2.601 57 S HA 0.419 4.889 4.470 0.000 0.000 0.271 57 S C 0.975 175.575 174.600 -0.000 0.000 1.305 57 S CA 0.075 58.276 58.200 0.001 0.000 1.022 57 S CB 0.956 64.158 63.200 0.003 0.000 0.940 57 S HN 1.758 nan 8.310 nan 0.000 0.525 58 L N 1.351 122.569 121.223 -0.008 0.000 2.083 58 L HA -0.028 4.312 4.340 0.000 0.000 0.209 58 L C 2.533 179.405 176.870 0.003 0.000 1.083 58 L CA 2.175 57.007 54.840 -0.013 0.000 0.752 58 L CB -1.087 40.960 42.059 -0.021 0.000 0.899 58 L HN 1.035 nan 8.230 nan 0.000 0.433 59 E N -0.799 119.404 120.200 0.004 0.000 2.097 59 E HA -0.269 4.081 4.350 0.000 0.000 0.196 59 E C 1.540 178.151 176.600 0.019 0.000 1.000 59 E CA 1.814 58.219 56.400 0.009 0.000 0.804 59 E CB -0.051 29.653 29.700 0.006 0.000 0.740 59 E HN 0.592 nan 8.360 nan 0.000 0.454 60 D N -0.286 120.126 120.400 0.021 0.000 2.162 60 D HA -0.044 4.596 4.640 0.000 0.000 0.203 60 D C 1.853 178.185 176.300 0.053 0.000 0.967 60 D CA 1.082 55.100 54.000 0.029 0.000 0.840 60 D CB -0.193 40.621 40.800 0.024 0.000 0.972 60 D HN 0.287 nan 8.370 nan 0.000 0.482 61 A N 1.295 124.151 122.820 0.060 0.000 1.972 61 A HA -0.201 4.119 4.320 0.000 0.000 0.219 61 A C 2.068 179.763 177.584 0.186 0.000 1.169 61 A CA 1.392 53.500 52.037 0.118 0.000 0.635 61 A CB -0.474 18.556 19.000 0.050 0.000 0.810 61 A HN 0.104 nan 8.150 nan 0.000 0.446 62 K N -0.089 120.378 120.400 0.110 0.000 2.280 62 K HA -0.123 4.197 4.320 0.000 0.000 0.202 62 K C 1.641 178.300 176.600 0.099 0.000 1.047 62 K CA 1.443 57.800 56.287 0.118 0.000 0.942 62 K CB -0.097 32.435 32.500 0.052 0.000 0.739 62 K HN 0.498 nan 8.250 nan 0.000 0.457 63 K N -0.026 120.416 120.400 0.069 0.000 2.305 63 K HA -0.020 4.300 4.320 0.000 0.000 0.199 63 K C 0.929 177.539 176.600 0.016 0.000 1.047 63 K CA 0.563 56.871 56.287 0.034 0.000 0.976 63 K CB 0.343 32.856 32.500 0.023 0.000 0.765 63 K HN 0.057 nan 8.250 nan 0.000 0.474 64 E N 0.782 121.004 120.200 0.038 0.000 2.437 64 E HA 0.059 4.409 4.350 0.000 0.000 0.189 64 E C 0.790 177.260 176.600 -0.216 0.000 1.054 64 E CA -0.014 56.365 56.400 -0.035 0.000 0.874 64 E CB 0.200 29.913 29.700 0.023 0.000 1.011 64 E HN 0.264 nan 8.360 nan 0.000 0.474 65 G N 2.845 111.546 108.800 -0.165 0.000 2.611 65 G HA2 0.264 4.224 3.960 0.000 0.000 0.273 65 G HA3 0.264 4.224 3.960 0.000 0.000 0.273 65 G C -1.827 172.910 174.900 -0.272 0.000 1.305 65 G CA -0.658 44.226 45.100 -0.360 0.000 1.010 65 G HN 0.039 nan 8.290 nan 0.000 0.509 66 P HA 0.384 nan 4.420 nan 0.000 0.278 66 P C -1.582 175.497 177.300 -0.369 0.000 1.266 66 P CA -0.386 62.605 63.100 -0.183 0.000 0.807 66 P CB 0.984 32.647 31.700 -0.062 0.000 1.094 67 Y N -1.146 119.148 120.300 -0.010 0.000 2.509 67 Y HA 0.198 4.748 4.550 0.000 0.000 0.341 67 Y C 1.658 177.551 175.900 -0.012 0.000 1.038 67 Y CA -0.355 57.739 58.100 -0.011 0.000 1.089 67 Y CB 1.184 39.638 38.460 -0.010 0.000 1.241 67 Y HN 0.303 nan 8.280 nan 0.000 0.468 68 D N 0.588 121.067 120.400 0.131 0.000 2.312 68 D HA -0.014 4.626 4.640 0.000 0.000 0.211 68 D C -0.406 175.931 176.300 0.062 0.000 0.964 68 D CA 1.183 55.222 54.000 0.066 0.000 0.877 68 D CB 0.789 41.611 40.800 0.037 0.000 0.924 68 D HN 0.174 nan 8.370 nan 0.000 0.515 69 V N 0.570 120.536 119.914 0.087 0.000 2.924 69 V HA 0.214 4.334 4.120 0.000 0.000 0.300 69 V C -1.606 174.503 176.094 0.024 0.000 1.227 69 V CA -0.703 61.619 62.300 0.038 0.000 0.954 69 V CB 2.516 34.333 31.823 -0.009 0.000 1.055 69 V HN -0.274 nan 8.190 nan 0.000 0.429 70 V N 6.604 126.522 119.914 0.007 0.000 2.417 70 V HA 0.595 4.715 4.120 0.000 0.000 0.291 70 V C -0.309 175.782 176.094 -0.005 0.000 1.024 70 V CA -0.523 61.758 62.300 -0.031 0.000 0.861 70 V CB 1.835 33.648 31.823 -0.016 0.000 0.985 70 V HN 0.675 nan 8.190 nan 0.000 0.436 71 V N 6.564 126.469 119.914 -0.016 0.000 2.417 71 V HA 0.489 4.609 4.120 0.000 0.000 0.291 71 V C -0.253 175.875 176.094 0.058 0.000 1.024 71 V CA -0.521 61.810 62.300 0.052 0.000 0.861 71 V CB 1.711 33.560 31.823 0.043 0.000 0.985 71 V HN 0.641 nan 8.190 nan 0.000 0.436 72 L N 7.208 128.492 121.223 0.101 0.000 2.295 72 L HA 0.462 4.802 4.340 0.000 0.000 0.281 72 L C -2.492 174.400 176.870 0.037 0.000 1.018 72 L CA -1.621 53.253 54.840 0.055 0.000 0.841 72 L CB 1.680 43.769 42.059 0.050 0.000 1.218 72 L HN 0.411 nan 8.230 nan 0.000 0.424 73 P HA 0.142 nan 4.420 nan 0.000 0.273 73 P C 0.213 177.482 177.300 -0.051 0.000 1.250 73 P CA -0.180 62.908 63.100 -0.019 0.000 0.793 73 P CB 0.821 32.514 31.700 -0.011 0.000 1.011 74 G N -1.024 107.728 108.800 -0.081 0.000 2.630 74 G HA2 0.559 4.519 3.960 0.000 0.000 0.223 74 G HA3 0.559 4.519 3.960 0.000 0.000 0.223 74 G C -0.205 174.658 174.900 -0.063 0.000 1.434 74 G CA -0.517 44.535 45.100 -0.079 0.000 1.057 74 G HN 0.823 nan 8.290 nan 0.000 0.570 75 G N -1.103 107.653 108.800 -0.073 0.000 3.355 75 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 75 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 75 G C 0.511 175.374 174.900 -0.062 0.000 1.097 75 G CA 0.247 45.305 45.100 -0.069 0.000 0.881 75 G HN 0.575 nan 8.290 nan 0.000 0.550 76 N N 0.673 119.329 118.700 -0.073 0.000 2.011 76 N HA -0.175 4.565 4.740 0.000 0.000 0.199 76 N C 2.548 178.034 175.510 -0.039 0.000 1.047 76 N CA 2.010 55.025 53.050 -0.059 0.000 0.863 76 N CB -0.150 38.298 38.487 -0.064 0.000 1.056 76 N HN 0.636 nan 8.380 nan 0.000 0.427 77 L N 0.280 121.482 121.223 -0.035 0.000 2.141 77 L HA -0.018 4.322 4.340 0.000 0.000 0.209 77 L C 2.582 179.441 176.870 -0.019 0.000 1.094 77 L CA 1.022 55.847 54.840 -0.024 0.000 0.763 77 L CB -0.866 41.179 42.059 -0.022 0.000 0.908 77 L HN 0.220 nan 8.230 nan 0.000 0.437 78 G N 0.012 108.799 108.800 -0.023 0.000 2.404 78 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 78 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 78 G C 1.806 176.699 174.900 -0.011 0.000 1.174 78 G CA 0.747 45.837 45.100 -0.017 0.000 0.780 78 G HN 0.430 nan 8.290 nan 0.000 0.537 79 A N 0.275 123.085 122.820 -0.018 0.000 1.972 79 A HA -0.093 4.227 4.320 0.000 0.000 0.219 79 A C 2.267 179.846 177.584 -0.007 0.000 1.169 79 A CA 2.047 54.077 52.037 -0.012 0.000 0.635 79 A CB -0.456 18.531 19.000 -0.022 0.000 0.810 79 A HN 0.494 nan 8.150 nan 0.000 0.446 80 Q N -0.204 119.589 119.800 -0.012 0.000 2.079 80 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 80 Q C 1.692 177.692 176.000 0.001 0.000 0.974 80 Q CA 1.650 57.447 55.803 -0.010 0.000 0.840 80 Q CB -0.171 28.560 28.738 -0.012 0.000 0.898 80 Q HN 0.656 nan 8.270 nan 0.000 0.430 81 N N 0.405 119.108 118.700 0.005 0.000 2.188 81 N HA -0.122 4.618 4.740 0.000 0.000 0.184 81 N C 1.891 177.424 175.510 0.037 0.000 1.018 81 N CA 1.074 54.133 53.050 0.016 0.000 0.858 81 N CB -0.169 38.324 38.487 0.009 0.000 0.989 81 N HN 0.308 nan 8.380 nan 0.000 0.426 82 L N 0.577 121.826 121.223 0.043 0.000 2.056 82 L HA -0.081 4.259 4.340 0.000 0.000 0.207 82 L C 2.231 179.200 176.870 0.166 0.000 1.078 82 L CA 0.814 55.706 54.840 0.087 0.000 0.749 82 L CB -0.405 41.696 42.059 0.070 0.000 0.901 82 L HN 0.054 nan 8.230 nan 0.000 0.433 83 S N -0.354 115.377 115.700 0.052 0.000 2.399 83 S HA -0.167 4.303 4.470 0.000 0.000 0.231 83 S C 1.622 176.184 174.600 -0.063 0.000 1.022 83 S CA 1.190 59.331 58.200 -0.098 0.000 0.983 83 S CB -0.176 62.959 63.200 -0.109 0.000 0.803 83 S HN 0.479 nan 8.310 nan 0.000 0.480 84 E N 0.799 121.021 120.200 0.037 0.000 2.479 84 E HA 0.132 4.482 4.350 0.000 0.000 0.193 84 E C 0.284 176.947 176.600 0.106 0.000 1.049 84 E CA -0.180 56.253 56.400 0.055 0.000 0.870 84 E CB 0.325 30.042 29.700 0.028 0.000 0.944 84 E HN 0.161 nan 8.360 nan 0.000 0.492 85 S N 0.252 116.044 115.700 0.154 0.000 2.465 85 S HA 0.345 4.815 4.470 0.000 0.000 0.279 85 S C 0.976 175.630 174.600 0.089 0.000 1.201 85 S CA -0.203 58.060 58.200 0.104 0.000 1.053 85 S CB 1.223 64.463 63.200 0.067 0.000 0.953 85 S HN 0.245 nan 8.310 nan 0.000 0.488 86 A N 5.247 128.093 122.820 0.043 0.000 1.968 86 A HA 0.195 4.515 4.320 0.000 0.000 0.217 86 A C 2.285 179.833 177.584 -0.060 0.000 1.169 86 A CA 1.461 53.500 52.037 0.002 0.000 0.638 86 A CB -1.058 17.948 19.000 0.010 0.000 0.812 86 A HN 1.126 nan 8.150 nan 0.000 0.446 87 A N -0.395 122.398 122.820 -0.044 0.000 1.902 87 A HA -0.003 4.317 4.320 0.000 0.000 0.217 87 A C 2.193 179.716 177.584 -0.102 0.000 1.181 87 A CA 1.752 53.756 52.037 -0.055 0.000 0.623 87 A CB -0.904 18.078 19.000 -0.029 0.000 0.818 87 A HN 0.367 nan 8.150 nan 0.000 0.443 88 V N 0.400 120.239 119.914 -0.125 0.000 2.343 88 V HA -0.277 3.843 4.120 0.000 0.000 0.247 88 V C 2.529 178.371 176.094 -0.421 0.000 1.051 88 V CA 2.358 64.546 62.300 -0.186 0.000 1.036 88 V CB -0.683 31.092 31.823 -0.080 0.000 0.654 88 V HN 0.682 nan 8.190 nan 0.000 0.451 89 K N 0.125 120.092 120.400 -0.722 0.000 2.032 89 K HA -0.296 4.024 4.320 0.000 0.000 0.209 89 K C 2.210 178.629 176.600 -0.303 0.000 1.048 89 K CA 2.193 57.996 56.287 -0.806 0.000 0.927 89 K CB -0.123 32.103 32.500 -0.457 0.000 0.712 89 K HN 0.412 nan 8.250 nan 0.000 0.441 90 E N 0.974 121.061 120.200 -0.187 0.000 2.077 90 E HA -0.135 4.215 4.350 0.000 0.000 0.193 90 E C 1.844 178.398 176.600 -0.078 0.000 0.989 90 E CA 1.374 57.714 56.400 -0.099 0.000 0.800 90 E CB -0.163 29.499 29.700 -0.065 0.000 0.746 90 E HN 0.406 nan 8.360 nan 0.000 0.452 91 I N 0.096 120.616 120.570 -0.083 0.000 2.226 91 I HA -0.284 3.886 4.170 0.000 0.000 0.245 91 I C 2.249 178.344 176.117 -0.037 0.000 1.100 91 I CA 0.966 62.240 61.300 -0.043 0.000 1.374 91 I CB -0.273 37.701 38.000 -0.043 0.000 1.057 91 I HN 0.159 nan 8.210 nan 0.000 0.413 92 L N 0.291 121.472 121.223 -0.069 0.000 2.056 92 L HA -0.180 4.160 4.340 0.000 0.000 0.207 92 L C 2.575 179.430 176.870 -0.024 0.000 1.078 92 L CA 1.355 56.175 54.840 -0.033 0.000 0.749 92 L CB -0.570 41.472 42.059 -0.028 0.000 0.901 92 L HN 0.170 nan 8.230 nan 0.000 0.433 93 K N 0.212 120.582 120.400 -0.048 0.000 2.026 93 K HA -0.199 4.121 4.320 0.000 0.000 0.208 93 K C 2.003 178.589 176.600 -0.023 0.000 1.048 93 K CA 1.523 57.787 56.287 -0.038 0.000 0.929 93 K CB -0.120 32.350 32.500 -0.050 0.000 0.713 93 K HN 0.358 nan 8.250 nan 0.000 0.439 94 E N 0.621 120.809 120.200 -0.019 0.000 2.077 94 E HA -0.252 4.098 4.350 0.000 0.000 0.193 94 E C 2.184 178.787 176.600 0.006 0.000 0.989 94 E CA 1.157 57.553 56.400 -0.006 0.000 0.800 94 E CB 0.024 29.724 29.700 -0.000 0.000 0.746 94 E HN 0.188 nan 8.360 nan 0.000 0.452 95 Q N 1.223 121.031 119.800 0.014 0.000 2.084 95 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 95 Q C 1.877 177.889 176.000 0.020 0.000 0.978 95 Q CA 1.831 57.650 55.803 0.026 0.000 0.844 95 Q CB -0.034 28.725 28.738 0.035 0.000 0.898 95 Q HN 0.279 nan 8.270 nan 0.000 0.426 96 E N -0.452 119.757 120.200 0.014 0.000 2.077 96 E HA -0.205 4.145 4.350 0.000 0.000 0.193 96 E C 1.550 178.155 176.600 0.008 0.000 0.989 96 E CA 1.339 57.748 56.400 0.014 0.000 0.800 96 E CB -0.175 29.529 29.700 0.008 0.000 0.746 96 E HN 0.567 nan 8.360 nan 0.000 0.452 97 N N -0.276 118.424 118.700 0.000 0.000 2.244 97 N HA -0.096 4.644 4.740 0.000 0.000 0.183 97 N C 1.624 177.135 175.510 0.002 0.000 1.016 97 N CA 0.598 53.647 53.050 -0.002 0.000 0.866 97 N CB 0.046 38.529 38.487 -0.008 0.000 0.980 97 N HN 0.066 nan 8.380 nan 0.000 0.430 98 R N 0.706 121.209 120.500 0.005 0.000 2.310 98 R HA 0.091 4.431 4.340 0.000 0.000 0.202 98 R C -0.168 176.138 176.300 0.009 0.000 0.933 98 R CA 0.167 56.271 56.100 0.005 0.000 1.054 98 R CB 0.347 30.651 30.300 0.007 0.000 0.985 98 R HN -0.068 nan 8.270 nan 0.000 0.489 99 K N -0.617 119.790 120.400 0.012 0.000 3.161 99 K HA -0.119 4.201 4.320 0.000 0.000 0.270 99 K C -0.234 176.377 176.600 0.018 0.000 1.115 99 K CA 0.900 57.197 56.287 0.015 0.000 0.789 99 K CB -1.897 30.610 32.500 0.012 0.000 1.256 99 K HN 0.464 nan 8.250 nan 0.000 0.492 100 G N -0.116 108.697 108.800 0.022 0.000 2.437 100 G HA2 0.562 4.522 3.960 0.000 0.000 0.319 100 G HA3 0.562 4.522 3.960 0.000 0.000 0.319 100 G C -0.638 174.279 174.900 0.029 0.000 1.158 100 G CA -0.901 44.215 45.100 0.027 0.000 0.899 100 G HN 0.185 nan 8.290 nan 0.000 0.502 101 L N 0.649 121.887 121.223 0.026 0.000 2.456 101 L HA 0.486 4.826 4.340 0.000 0.000 0.272 101 L C -0.189 176.699 176.870 0.029 0.000 1.189 101 L CA 0.165 55.019 54.840 0.022 0.000 0.846 101 L CB 0.358 42.420 42.059 0.005 0.000 1.111 101 L HN 0.340 nan 8.230 nan 0.000 0.475 102 I N 4.828 125.421 120.570 0.038 0.000 2.466 102 I HA 0.596 4.766 4.170 0.000 0.000 0.289 102 I C -0.604 175.557 176.117 0.072 0.000 1.026 102 I CA -0.632 60.698 61.300 0.051 0.000 1.078 102 I CB 1.779 39.816 38.000 0.061 0.000 1.249 102 I HN 0.768 nan 8.210 nan 0.000 0.429 103 A N 5.212 128.089 122.820 0.095 0.000 2.343 103 A HA 0.938 5.258 4.320 0.000 0.000 0.308 103 A C -0.882 176.908 177.584 0.344 0.000 1.092 103 A CA -0.468 51.693 52.037 0.207 0.000 0.751 103 A CB 1.518 20.536 19.000 0.030 0.000 1.203 103 A HN 0.788 nan 8.150 nan 0.000 0.452 104 A N 2.311 125.317 122.820 0.310 0.000 2.422 104 A HA 0.792 5.112 4.320 0.000 0.000 0.302 104 A C -0.938 176.519 177.584 -0.212 0.000 1.041 104 A CA -0.373 51.718 52.037 0.089 0.000 0.708 104 A CB 0.971 19.990 19.000 0.031 0.000 1.257 104 A HN 1.402 nan 8.150 nan 0.000 0.414 105 I N 1.512 121.825 120.570 -0.428 0.000 2.646 105 I HA 0.639 4.809 4.170 0.000 0.000 0.299 105 I C 0.754 176.702 176.117 -0.281 0.000 1.036 105 I CA 0.706 61.641 61.300 -0.608 0.000 1.074 105 I CB 1.921 39.246 38.000 -1.126 0.000 1.258 105 I HN 1.873 nan 8.210 nan 0.000 0.430 106 A N 5.162 127.867 122.820 -0.191 0.000 5.122 106 A HA -0.348 3.972 4.320 0.000 0.000 0.315 106 A C 1.496 179.073 177.584 -0.011 0.000 1.926 106 A CA 1.433 53.444 52.037 -0.042 0.000 0.712 106 A CB -2.271 16.700 19.000 -0.048 0.000 1.325 106 A HN 1.636 nan 8.150 nan 0.000 0.371 107 A N -0.527 122.274 122.820 -0.032 0.000 2.178 107 A HA 0.444 4.764 4.320 0.000 0.000 0.211 107 A C 2.628 180.192 177.584 -0.034 0.000 1.157 107 A CA 1.484 53.506 52.037 -0.024 0.000 0.780 107 A CB -1.228 17.746 19.000 -0.044 0.000 0.828 107 A HN 2.349 nan 8.150 nan 0.000 0.476 108 G N 1.243 110.010 108.800 -0.055 0.000 2.505 108 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 108 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 108 G C -0.307 174.576 174.900 -0.029 0.000 1.145 108 G CA 1.376 46.450 45.100 -0.043 0.000 0.761 108 G HN 0.505 nan 8.290 nan 0.000 0.571 109 P HA -0.077 nan 4.420 nan 0.000 0.221 109 P C 2.186 179.451 177.300 -0.057 0.000 1.145 109 P CA 1.895 64.956 63.100 -0.066 0.000 0.795 109 P CB -0.318 31.317 31.700 -0.108 0.000 0.775 110 T N -3.260 111.276 114.554 -0.029 0.000 2.929 110 T HA -0.078 4.272 4.350 0.000 0.000 0.271 110 T C 1.800 176.500 174.700 0.001 0.000 1.085 110 T CA 1.105 63.202 62.100 -0.006 0.000 1.125 110 T CB -0.977 67.891 68.868 -0.001 0.000 0.874 110 T HN 0.018 nan 8.240 nan 0.000 0.494 111 A N 1.203 124.025 122.820 0.002 0.000 2.066 111 A HA 0.309 4.629 4.320 0.000 0.000 0.218 111 A C 2.345 179.966 177.584 0.062 0.000 1.157 111 A CA 0.651 52.690 52.037 0.003 0.000 0.670 111 A CB -0.650 18.394 19.000 0.072 0.000 0.804 111 A HN 0.563 nan 8.150 nan 0.000 0.453 112 L N -1.089 120.191 121.223 0.095 0.000 2.109 112 L HA -0.117 4.223 4.340 0.000 0.000 0.207 112 L C 2.511 179.557 176.870 0.293 0.000 1.086 112 L CA 0.966 55.912 54.840 0.177 0.000 0.760 112 L CB -0.522 41.612 42.059 0.125 0.000 0.910 112 L HN 0.474 nan 8.230 nan 0.000 0.437 113 L N 0.538 121.939 121.223 0.296 0.000 2.027 113 L HA -0.099 4.241 4.340 0.000 0.000 0.206 113 L C 2.662 179.674 176.870 0.237 0.000 1.074 113 L CA 1.977 57.099 54.840 0.469 0.000 0.745 113 L CB -0.708 41.572 42.059 0.367 0.000 0.898 113 L HN 0.117 nan 8.230 nan 0.000 0.433 114 A N -1.392 121.439 122.820 0.018 0.000 1.978 114 A HA -0.225 4.095 4.320 0.000 0.000 0.220 114 A C 1.754 179.201 177.584 -0.229 0.000 1.170 114 A CA 1.836 53.772 52.037 -0.168 0.000 0.636 114 A CB -0.871 17.907 19.000 -0.372 0.000 0.810 114 A HN 0.722 nan 8.150 nan 0.000 0.448 115 H N -0.533 118.570 119.070 0.056 0.000 2.520 115 H HA 0.210 4.766 4.556 0.000 0.000 0.284 115 H C -0.351 174.923 175.328 -0.091 0.000 1.037 115 H CA 0.327 56.371 56.048 -0.006 0.000 1.168 115 H CB -0.184 29.579 29.762 0.001 0.000 1.497 115 H HN 0.655 nan 8.280 nan 0.000 0.547 116 E N 0.942 121.105 120.200 -0.063 0.000 2.228 116 E HA -0.167 4.183 4.350 0.000 0.000 0.213 116 E C -0.482 175.796 176.600 -0.536 0.000 1.282 116 E CA 0.166 56.209 56.400 -0.595 0.000 0.707 116 E CB -1.124 28.191 29.700 -0.643 0.000 1.150 116 E HN 0.314 nan 8.360 nan 0.000 0.362 117 I N 0.411 120.919 120.570 -0.104 0.000 2.359 117 I HA 0.228 4.398 4.170 0.000 0.000 0.294 117 I C 1.633 177.875 176.117 0.210 0.000 0.987 117 I CA 0.714 62.030 61.300 0.027 0.000 1.225 117 I CB 0.896 38.969 38.000 0.120 0.000 1.366 117 I HN 0.397 nan 8.210 nan 0.000 0.466 118 G N 5.925 114.805 108.800 0.134 0.000 2.283 118 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 118 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 118 G C 0.339 175.464 174.900 0.375 0.000 1.029 118 G CA -0.185 45.061 45.100 0.243 0.000 0.840 118 G HN 0.571 nan 8.290 nan 0.000 0.505 119 F N -0.357 119.572 119.950 -0.034 0.000 2.629 119 F HA 0.270 4.797 4.527 0.000 0.000 0.377 119 F C 1.813 177.548 175.800 -0.108 0.000 1.101 119 F CA 1.106 58.942 58.000 -0.272 0.000 1.301 119 F CB 0.757 39.613 39.000 -0.240 0.000 1.062 119 F HN 0.577 nan 8.300 nan 0.000 0.583 120 G N 1.850 110.659 108.800 0.016 0.000 2.232 120 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 120 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 120 G C 0.087 175.063 174.900 0.128 0.000 0.996 120 G CA -0.092 45.047 45.100 0.064 0.000 0.626 120 G HN 0.605 nan 8.290 nan 0.000 0.509 121 S N 0.610 116.449 115.700 0.232 0.000 2.579 121 S HA 0.431 4.901 4.470 0.000 0.000 0.275 121 S C 0.377 175.114 174.600 0.228 0.000 1.345 121 S CA 0.154 58.497 58.200 0.238 0.000 1.031 121 S CB 1.536 64.908 63.200 0.286 0.000 0.892 121 S HN 0.566 nan 8.310 nan 0.000 0.529 122 K N 2.040 122.516 120.400 0.126 0.000 2.258 122 K HA 0.468 4.788 4.320 0.000 0.000 0.284 122 K C -0.499 176.116 176.600 0.025 0.000 1.051 122 K CA -0.464 55.866 56.287 0.072 0.000 0.923 122 K CB 0.307 32.827 32.500 0.034 0.000 1.046 122 K HN 0.484 nan 8.250 nan 0.000 0.474 123 V N -0.309 119.582 119.914 -0.039 0.000 3.160 123 V HA 0.700 4.820 4.120 0.000 0.000 0.310 123 V C -0.778 175.105 176.094 -0.351 0.000 1.181 123 V CA -0.719 61.496 62.300 -0.142 0.000 1.047 123 V CB 1.737 33.453 31.823 -0.178 0.000 1.068 123 V HN 0.778 nan 8.190 nan 0.000 0.441 124 T N 0.621 114.966 114.554 -0.347 0.000 2.887 124 T HA 0.913 5.263 4.350 0.000 0.000 0.292 124 T C -0.435 174.125 174.700 -0.233 0.000 1.087 124 T CA 0.490 62.270 62.100 -0.534 0.000 1.009 124 T CB 1.819 70.466 68.868 -0.368 0.000 1.203 124 T HN 1.898 nan 8.240 nan 0.000 0.518 125 T N -0.591 113.916 114.554 -0.078 0.000 2.665 125 T HA 0.463 4.813 4.350 0.000 0.000 0.303 125 T C -0.776 173.981 174.700 0.097 0.000 1.334 125 T CA -0.738 61.397 62.100 0.059 0.000 1.011 125 T CB 0.590 69.561 68.868 0.172 0.000 1.573 125 T HN 0.826 nan 8.240 nan 0.000 0.492 126 H N 1.147 120.230 119.070 0.020 0.000 2.790 126 H HA 0.320 4.876 4.556 -0.000 0.000 0.358 126 H C -1.810 173.555 175.328 0.062 0.000 1.103 126 H CA -0.795 55.263 56.048 0.017 0.000 1.426 126 H CB 1.063 30.817 29.762 -0.014 0.000 1.424 126 H HN 0.284 nan 8.280 nan 0.000 0.599 127 P HA -0.199 nan 4.420 nan 0.000 0.216 127 P C 1.060 178.409 177.300 0.082 0.000 1.150 127 P CA 1.462 64.523 63.100 -0.064 0.000 0.843 127 P CB 0.155 31.755 31.700 -0.167 0.000 0.787 128 L N -2.260 119.168 121.223 0.342 0.000 2.610 128 L HA 0.051 4.391 4.340 0.000 0.000 0.232 128 L C 1.890 178.820 176.870 0.100 0.000 1.149 128 L CA 0.589 55.547 54.840 0.197 0.000 0.872 128 L CB -0.556 41.609 42.059 0.177 0.000 0.992 128 L HN -0.032 nan 8.230 nan 0.000 0.447 129 A N -0.680 122.213 122.820 0.120 0.000 2.390 129 A HA 0.016 4.336 4.320 0.000 0.000 0.232 129 A C 2.173 179.771 177.584 0.025 0.000 1.233 129 A CA -0.099 51.974 52.037 0.060 0.000 0.907 129 A CB 0.038 19.084 19.000 0.076 0.000 0.967 129 A HN 0.213 nan 8.150 nan 0.000 0.512 130 K N 0.709 121.089 120.400 -0.033 0.000 2.009 130 K HA -0.241 4.079 4.320 0.000 0.000 0.210 130 K C 1.070 177.561 176.600 -0.182 0.000 1.049 130 K CA 2.095 58.245 56.287 -0.229 0.000 0.929 130 K CB -0.192 31.964 32.500 -0.573 0.000 0.714 130 K HN 0.310 nan 8.250 nan 0.000 0.440 131 D N 0.558 120.881 120.400 -0.129 0.000 2.104 131 D HA -0.194 4.446 4.640 0.000 0.000 0.194 131 D C 1.804 178.080 176.300 -0.040 0.000 0.994 131 D CA 1.260 55.208 54.000 -0.087 0.000 0.830 131 D CB -0.142 40.620 40.800 -0.063 0.000 0.959 131 D HN 0.324 nan 8.370 nan 0.000 0.452 132 K N -0.114 120.275 120.400 -0.018 0.000 2.032 132 K HA -0.168 4.152 4.320 0.000 0.000 0.209 132 K C 2.043 178.665 176.600 0.035 0.000 1.048 132 K CA 1.104 57.395 56.287 0.008 0.000 0.927 132 K CB -0.132 32.372 32.500 0.008 0.000 0.712 132 K HN -0.030 nan 8.250 nan 0.000 0.441 133 M N 0.273 119.895 119.600 0.037 0.000 2.229 133 M HA -0.042 4.438 4.480 0.000 0.000 0.264 133 M C 1.378 177.761 176.300 0.138 0.000 1.063 133 M CA 1.406 56.750 55.300 0.074 0.000 1.114 133 M CB 0.118 32.757 32.600 0.065 0.000 1.387 133 M HN 0.139 nan 8.290 nan 0.000 0.420 134 M N -0.422 119.218 119.600 0.066 0.000 2.495 134 M HA 0.144 4.624 4.480 0.000 0.000 0.237 134 M C 0.159 176.462 176.300 0.004 0.000 1.131 134 M CA 0.042 55.373 55.300 0.052 0.000 1.032 134 M CB -1.854 30.730 32.600 -0.027 0.000 1.513 134 M HN 0.330 nan 8.290 nan 0.000 0.488 135 N N 0.994 119.709 118.700 0.025 0.000 2.423 135 N HA 0.198 4.938 4.740 0.000 0.000 0.275 135 N C 1.108 176.610 175.510 -0.013 0.000 1.283 135 N CA 0.887 53.941 53.050 0.007 0.000 0.932 135 N CB 0.246 38.754 38.487 0.035 0.000 1.185 135 N HN 0.492 nan 8.380 nan 0.000 0.483 136 G N 2.310 111.039 108.800 -0.118 0.000 2.213 136 G HA2 -0.224 3.736 3.960 0.000 0.000 0.226 136 G HA3 -0.224 3.736 3.960 0.000 0.000 0.226 136 G C 0.679 175.224 174.900 -0.592 0.000 0.992 136 G CA -0.116 44.795 45.100 -0.314 0.000 0.632 136 G HN 1.320 nan 8.290 nan 0.000 0.511 137 G N -0.205 108.373 108.800 -0.370 0.000 2.273 137 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 137 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 137 G C 0.595 175.218 174.900 -0.462 0.000 1.047 137 G CA 1.197 46.110 45.100 -0.312 0.000 0.869 137 G HN 0.992 nan 8.290 nan 0.000 0.502 138 H N -1.823 116.995 119.070 -0.420 0.000 2.551 138 H HA 0.215 4.771 4.556 0.000 0.000 0.266 138 H C 0.631 175.433 175.328 -0.877 0.000 0.977 138 H CA 1.047 56.563 56.048 -0.887 0.000 1.163 138 H CB 0.341 28.976 29.762 -1.878 0.000 1.381 138 H HN 0.636 nan 8.280 nan 0.000 0.581 139 Y N -0.741 119.500 120.300 -0.097 0.000 2.634 139 Y HA 0.343 4.893 4.550 0.000 0.000 0.340 139 Y C 0.296 176.206 175.900 0.017 0.000 1.058 139 Y CA -0.991 57.110 58.100 0.000 0.000 1.081 139 Y CB 1.401 39.891 38.460 0.050 0.000 1.295 139 Y HN -0.326 nan 8.280 nan 0.000 0.487 140 T N 1.013 115.701 114.554 0.222 0.000 2.779 140 T HA 0.273 4.623 4.350 0.000 0.000 0.280 140 T C -1.363 173.438 174.700 0.168 0.000 0.987 140 T CA -0.540 61.649 62.100 0.149 0.000 0.966 140 T CB 0.151 69.074 68.868 0.091 0.000 0.933 140 T HN 0.415 nan 8.240 nan 0.000 0.442 141 Y N 2.333 122.658 120.300 0.043 0.000 2.309 141 Y HA 0.461 5.011 4.550 -0.000 0.000 0.327 141 Y C 0.658 176.566 175.900 0.013 0.000 1.172 141 Y CA 0.402 58.515 58.100 0.022 0.000 1.280 141 Y CB 0.860 39.324 38.460 0.008 0.000 1.234 141 Y HN 0.585 nan 8.280 nan 0.000 0.512 142 S N 3.069 118.446 115.700 -0.538 0.000 2.548 142 S HA 0.329 4.799 4.470 0.000 0.000 0.286 142 S C -0.146 174.231 174.600 -0.372 0.000 1.098 142 S CA -0.764 57.252 58.200 -0.307 0.000 0.930 142 S CB 1.283 64.349 63.200 -0.223 0.000 1.070 142 S HN 0.793 nan 8.310 nan 0.000 0.480 143 E N 2.139 122.270 120.200 -0.115 0.000 2.474 143 E HA 0.102 4.452 4.350 0.000 0.000 0.195 143 E C -0.225 176.336 176.600 -0.065 0.000 1.039 143 E CA -0.016 56.356 56.400 -0.047 0.000 0.881 143 E CB -0.136 29.577 29.700 0.021 0.000 0.970 143 E HN 0.645 nan 8.360 nan 0.000 0.486 144 N N 1.514 120.165 118.700 -0.082 0.000 2.407 144 N HA 0.006 4.746 4.740 0.000 0.000 0.250 144 N C 1.066 176.543 175.510 -0.055 0.000 1.236 144 N CA -0.063 52.955 53.050 -0.054 0.000 0.879 144 N CB 0.769 39.227 38.487 -0.047 0.000 1.088 144 N HN -0.007 nan 8.380 nan 0.000 0.450 145 R N 0.811 121.296 120.500 -0.025 0.000 2.120 145 R HA -0.031 4.309 4.340 0.000 0.000 0.234 145 R C -0.108 176.192 176.300 0.001 0.000 1.123 145 R CA 0.797 56.889 56.100 -0.013 0.000 0.975 145 R CB 0.107 30.413 30.300 0.010 0.000 0.866 145 R HN 0.304 nan 8.270 nan 0.000 0.446 146 V N 0.820 120.743 119.914 0.014 0.000 2.623 146 V HA 0.213 4.333 4.120 0.000 0.000 0.304 146 V C -1.143 174.962 176.094 0.019 0.000 1.054 146 V CA -0.898 61.431 62.300 0.049 0.000 0.882 146 V CB 2.085 33.962 31.823 0.089 0.000 1.002 146 V HN -0.012 nan 8.190 nan 0.000 0.424 147 E N 3.642 123.850 120.200 0.013 0.000 2.210 147 E HA 0.556 4.906 4.350 0.000 0.000 0.266 147 E C -0.946 175.667 176.600 0.022 0.000 0.883 147 E CA -0.592 55.803 56.400 -0.007 0.000 0.761 147 E CB 1.760 31.424 29.700 -0.061 0.000 1.156 147 E HN 0.588 nan 8.360 nan 0.000 0.412 148 K N 3.725 124.138 120.400 0.021 0.000 2.579 148 K HA 0.305 4.625 4.320 0.000 0.000 0.250 148 K C -1.542 175.074 176.600 0.028 0.000 0.952 148 K CA -0.632 55.673 56.287 0.030 0.000 0.857 148 K CB 0.940 33.455 32.500 0.026 0.000 1.123 148 K HN 0.396 nan 8.250 nan 0.000 0.433 149 D N 3.841 124.264 120.400 0.039 0.000 2.464 149 D HA 0.342 4.982 4.640 0.000 0.000 0.243 149 D C 0.684 177.014 176.300 0.050 0.000 1.104 149 D CA 0.861 54.888 54.000 0.045 0.000 0.883 149 D CB 0.998 41.835 40.800 0.060 0.000 1.050 149 D HN 0.850 nan 8.370 nan 0.000 0.524 150 G N 3.228 112.052 108.800 0.039 0.000 2.565 150 G HA2 -0.312 3.648 3.960 0.000 0.000 0.295 150 G HA3 -0.312 3.648 3.960 0.000 0.000 0.295 150 G C 0.781 175.703 174.900 0.036 0.000 1.165 150 G CA 0.376 45.498 45.100 0.037 0.000 0.977 150 G HN 0.524 nan 8.290 nan 0.000 0.546 151 L N 1.093 122.341 121.223 0.042 0.000 2.629 151 L HA 0.386 4.726 4.340 0.000 0.000 0.230 151 L C 0.197 177.098 176.870 0.051 0.000 1.151 151 L CA -0.158 54.705 54.840 0.039 0.000 0.924 151 L CB 0.063 42.144 42.059 0.037 0.000 1.137 151 L HN 0.235 nan 8.230 nan 0.000 0.457 152 I N 1.672 122.279 120.570 0.062 0.000 2.390 152 I HA 0.263 4.433 4.170 0.000 0.000 0.283 152 I C -0.631 175.527 176.117 0.068 0.000 1.016 152 I CA -0.490 60.855 61.300 0.075 0.000 1.151 152 I CB 1.761 39.821 38.000 0.100 0.000 1.293 152 I HN -0.082 nan 8.210 nan 0.000 0.458 153 L N 8.286 129.559 121.223 0.082 0.000 2.305 153 L HA 0.692 5.032 4.340 0.000 0.000 0.284 153 L C 0.089 177.075 176.870 0.193 0.000 1.013 153 L CA 0.213 55.119 54.840 0.110 0.000 0.819 153 L CB 1.610 43.714 42.059 0.076 0.000 1.227 153 L HN 0.719 nan 8.230 nan 0.000 0.417 154 T N 1.004 115.643 114.554 0.142 0.000 2.916 154 T HA 0.849 5.199 4.350 0.000 0.000 0.292 154 T C -0.410 174.314 174.700 0.041 0.000 1.055 154 T CA -0.727 61.419 62.100 0.076 0.000 1.009 154 T CB 1.732 70.576 68.868 -0.042 0.000 1.118 154 T HN 0.627 nan 8.240 nan 0.000 0.497 155 S N -1.320 114.295 115.700 -0.141 0.000 2.671 155 S HA 0.504 4.974 4.470 0.000 0.000 0.277 155 S C 0.472 174.962 174.600 -0.184 0.000 1.165 155 S CA -0.924 57.181 58.200 -0.158 0.000 0.822 155 S CB 1.730 64.785 63.200 -0.243 0.000 1.150 155 S HN 0.778 nan 8.310 nan 0.000 0.479 156 R N 0.380 120.806 120.500 -0.123 0.000 2.175 156 R HA 0.366 4.706 4.340 0.000 0.000 0.202 156 R C 1.002 177.285 176.300 -0.027 0.000 1.018 156 R CA 0.545 56.594 56.100 -0.084 0.000 1.029 156 R CB 0.096 30.343 30.300 -0.089 0.000 0.959 156 R HN 0.635 nan 8.270 nan 0.000 0.480 157 G N -0.322 108.458 108.800 -0.033 0.000 2.428 157 G HA2 0.158 4.118 3.960 0.000 0.000 0.304 157 G HA3 0.158 4.118 3.960 0.000 0.000 0.304 157 G C -2.560 172.339 174.900 -0.001 0.000 1.303 157 G CA -0.862 44.264 45.100 0.043 0.000 0.825 157 G HN -0.323 nan 8.290 nan 0.000 0.484 158 P HA -0.037 nan 4.420 nan 0.000 0.216 158 P C 1.943 179.264 177.300 0.034 0.000 1.153 158 P CA 2.101 65.204 63.100 0.005 0.000 0.858 158 P CB 0.080 31.790 31.700 0.018 0.000 0.789 159 G N -1.430 107.404 108.800 0.057 0.000 2.625 159 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 159 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 159 G C 1.067 176.025 174.900 0.097 0.000 1.132 159 G CA 1.312 46.463 45.100 0.084 0.000 0.782 159 G HN 0.403 nan 8.290 nan 0.000 0.538 160 T N -3.664 110.929 114.554 0.065 0.000 3.085 160 T HA 0.255 4.605 4.350 0.000 0.000 0.264 160 T C 2.055 176.818 174.700 0.106 0.000 1.019 160 T CA 0.655 62.803 62.100 0.080 0.000 0.910 160 T CB 0.432 69.318 68.868 0.030 0.000 1.059 160 T HN -0.007 nan 8.240 nan 0.000 0.542 161 S N 1.242 116.977 115.700 0.058 0.000 2.383 161 S HA 0.029 4.499 4.470 0.000 0.000 0.229 161 S C 1.230 175.855 174.600 0.041 0.000 1.030 161 S CA 1.155 59.369 58.200 0.023 0.000 1.002 161 S CB -0.529 62.594 63.200 -0.128 0.000 0.829 161 S HN 0.570 nan 8.310 nan 0.000 0.467 162 F N 1.709 121.721 119.950 0.102 0.000 2.146 162 F HA -0.069 4.458 4.527 0.000 0.000 0.298 162 F C 2.479 178.327 175.800 0.080 0.000 1.096 162 F CA 1.108 59.154 58.000 0.077 0.000 1.275 162 F CB -0.395 38.633 39.000 0.047 0.000 1.008 162 F HN 0.204 nan 8.300 nan 0.000 0.480 163 E N -0.344 120.020 120.200 0.274 0.000 2.077 163 E HA -0.251 4.099 4.350 0.000 0.000 0.193 163 E C 1.973 178.681 176.600 0.179 0.000 0.989 163 E CA 1.487 57.996 56.400 0.183 0.000 0.800 163 E CB -0.431 29.357 29.700 0.146 0.000 0.746 163 E HN 0.382 nan 8.360 nan 0.000 0.452 164 F N 1.598 121.567 119.950 0.032 0.000 2.069 164 F HA -0.198 4.329 4.527 0.000 0.000 0.298 164 F C 2.211 178.012 175.800 0.002 0.000 1.113 164 F CA 1.584 59.586 58.000 0.004 0.000 1.214 164 F CB -0.555 38.436 39.000 -0.016 0.000 0.978 164 F HN -0.041 nan 8.300 nan 0.000 0.474 165 A N 0.615 123.414 122.820 -0.035 0.000 1.902 165 A HA -0.128 4.192 4.320 0.000 0.000 0.217 165 A C 2.328 179.851 177.584 -0.102 0.000 1.181 165 A CA 1.798 53.741 52.037 -0.156 0.000 0.623 165 A CB -1.239 17.731 19.000 -0.049 0.000 0.818 165 A HN 0.509 nan 8.150 nan 0.000 0.443 166 L N -0.931 120.292 121.223 -0.000 0.000 2.201 166 L HA -0.148 4.192 4.340 0.000 0.000 0.212 166 L C 3.002 179.855 176.870 -0.028 0.000 1.105 166 L CA 0.792 55.638 54.840 0.010 0.000 0.775 166 L CB -0.453 41.642 42.059 0.060 0.000 0.913 166 L HN 0.454 nan 8.230 nan 0.000 0.440 167 A N 0.322 123.112 122.820 -0.050 0.000 1.930 167 A HA -0.132 4.188 4.320 0.000 0.000 0.217 167 A C 2.194 179.713 177.584 -0.108 0.000 1.175 167 A CA 1.200 53.203 52.037 -0.058 0.000 0.627 167 A CB -0.473 18.506 19.000 -0.035 0.000 0.815 167 A HN 0.326 nan 8.150 nan 0.000 0.443 168 I N -0.506 119.943 120.570 -0.202 0.000 2.252 168 I HA -0.202 3.968 4.170 0.000 0.000 0.245 168 I C 2.337 178.387 176.117 -0.112 0.000 1.102 168 I CA 1.037 62.215 61.300 -0.204 0.000 1.385 168 I CB -0.328 37.483 38.000 -0.314 0.000 1.064 168 I HN 0.142 nan 8.210 nan 0.000 0.414 169 V N 0.874 120.735 119.914 -0.090 0.000 2.332 169 V HA -0.323 3.798 4.120 0.000 0.000 0.248 169 V C 2.503 178.577 176.094 -0.033 0.000 1.055 169 V CA 2.296 64.567 62.300 -0.048 0.000 1.038 169 V CB -0.661 31.145 31.823 -0.028 0.000 0.651 169 V HN 0.513 nan 8.190 nan 0.000 0.450 170 E N 0.252 120.434 120.200 -0.031 0.000 2.110 170 E HA -0.205 4.145 4.350 0.000 0.000 0.193 170 E C 2.167 178.755 176.600 -0.020 0.000 0.988 170 E CA 1.293 57.681 56.400 -0.019 0.000 0.804 170 E CB -0.239 29.453 29.700 -0.013 0.000 0.745 170 E HN 0.569 nan 8.360 nan 0.000 0.458 171 A N 0.135 122.937 122.820 -0.031 0.000 1.969 171 A HA -0.094 4.226 4.320 0.000 0.000 0.218 171 A C 1.919 179.490 177.584 -0.021 0.000 1.169 171 A CA 0.951 52.973 52.037 -0.025 0.000 0.635 171 A CB -0.155 18.824 19.000 -0.035 0.000 0.810 171 A HN 0.286 nan 8.150 nan 0.000 0.445 172 L N -1.284 119.924 121.223 -0.025 0.000 2.286 172 L HA 0.166 4.506 4.340 0.000 0.000 0.203 172 L C 1.582 178.445 176.870 -0.012 0.000 1.068 172 L CA 1.478 56.308 54.840 -0.017 0.000 0.811 172 L CB -0.327 41.721 42.059 -0.019 0.000 0.989 172 L HN 0.400 nan 8.230 nan 0.000 0.467 173 N N -1.170 117.522 118.700 -0.013 0.000 2.184 173 N HA 0.383 5.123 4.740 0.000 0.000 0.206 173 N C 0.209 175.715 175.510 -0.006 0.000 1.151 173 N CA 0.428 53.473 53.050 -0.008 0.000 0.878 173 N CB 1.075 39.558 38.487 -0.007 0.000 1.014 173 N HN 0.284 nan 8.380 nan 0.000 0.512 174 G N 1.457 110.253 108.800 -0.008 0.000 2.662 174 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 174 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 174 G C -0.004 174.893 174.900 -0.004 0.000 1.271 174 G CA -0.687 44.410 45.100 -0.005 0.000 0.816 174 G HN 0.077 nan 8.290 nan 0.000 0.608 175 K N -0.061 120.338 120.400 -0.002 0.000 2.148 175 K HA -0.047 4.273 4.320 0.000 0.000 0.204 175 K C 2.205 178.805 176.600 0.000 0.000 1.050 175 K CA 1.534 57.821 56.287 -0.001 0.000 0.942 175 K CB 0.084 32.585 32.500 0.000 0.000 0.724 175 K HN 0.618 nan 8.250 nan 0.000 0.446 176 E N 0.946 121.146 120.200 0.000 0.000 2.031 176 E HA -0.172 4.178 4.350 0.000 0.000 0.193 176 E C 1.945 178.546 176.600 0.001 0.000 0.994 176 E CA 1.162 57.562 56.400 0.001 0.000 0.800 176 E CB 0.157 29.857 29.700 0.000 0.000 0.752 176 E HN 0.012 nan 8.360 nan 0.000 0.447 177 V N 1.261 121.175 119.914 0.001 0.000 2.407 177 V HA -0.268 3.852 4.120 0.000 0.000 0.248 177 V C 2.410 178.507 176.094 0.004 0.000 1.055 177 V CA 1.726 64.027 62.300 0.002 0.000 1.049 177 V CB -0.731 31.092 31.823 0.000 0.000 0.662 177 V HN 0.434 nan 8.190 nan 0.000 0.455 178 A N 0.089 122.911 122.820 0.003 0.000 1.877 178 A HA -0.145 4.175 4.320 0.000 0.000 0.216 178 A C 2.431 180.021 177.584 0.010 0.000 1.186 178 A CA 2.158 54.198 52.037 0.006 0.000 0.620 178 A CB -0.790 18.212 19.000 0.003 0.000 0.822 178 A HN 0.574 nan 8.150 nan 0.000 0.443 179 A N -0.733 122.091 122.820 0.006 0.000 1.930 179 A HA -0.185 4.135 4.320 0.000 0.000 0.217 179 A C 2.108 179.694 177.584 0.005 0.000 1.175 179 A CA 1.604 53.644 52.037 0.005 0.000 0.627 179 A CB -0.534 18.467 19.000 0.002 0.000 0.815 179 A HN 0.675 nan 8.150 nan 0.000 0.443 180 Q N -0.542 119.261 119.800 0.005 0.000 2.079 180 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 180 Q C 2.078 178.083 176.000 0.009 0.000 0.974 180 Q CA 1.588 57.394 55.803 0.005 0.000 0.840 180 Q CB -0.326 28.415 28.738 0.005 0.000 0.898 180 Q HN 0.485 nan 8.270 nan 0.000 0.430 181 V N 1.283 121.206 119.914 0.013 0.000 2.453 181 V HA -0.238 3.882 4.120 0.000 0.000 0.247 181 V C 2.255 178.364 176.094 0.026 0.000 1.048 181 V CA 1.719 64.033 62.300 0.022 0.000 1.049 181 V CB -0.464 31.376 31.823 0.027 0.000 0.672 181 V HN 0.305 nan 8.190 nan 0.000 0.457 182 K N 0.483 120.896 120.400 0.021 0.000 2.026 182 K HA -0.185 4.135 4.320 0.000 0.000 0.208 182 K C 2.262 178.857 176.600 -0.009 0.000 1.048 182 K CA 1.535 57.830 56.287 0.013 0.000 0.929 182 K CB -0.404 32.102 32.500 0.010 0.000 0.713 182 K HN 0.385 nan 8.250 nan 0.000 0.439 183 A N 1.703 124.518 122.820 -0.008 0.000 1.896 183 A HA -0.164 4.156 4.320 0.000 0.000 0.220 183 A C -0.442 177.131 177.584 -0.019 0.000 1.206 183 A CA 1.879 53.907 52.037 -0.015 0.000 0.647 183 A CB -1.780 17.215 19.000 -0.008 0.000 0.828 183 A HN 0.416 nan 8.150 nan 0.000 0.455 184 P HA -0.008 nan 4.420 nan 0.000 0.230 184 P C 1.067 178.357 177.300 -0.017 0.000 1.158 184 P CA 0.529 63.624 63.100 -0.008 0.000 0.769 184 P CB -0.086 31.616 31.700 0.004 0.000 0.807 185 L N -1.596 119.608 121.223 -0.031 0.000 2.291 185 L HA -0.035 4.305 4.340 0.000 0.000 0.214 185 L C 0.525 177.321 176.870 -0.124 0.000 1.120 185 L CA 0.212 55.011 54.840 -0.070 0.000 0.799 185 L CB -0.635 41.362 42.059 -0.103 0.000 0.925 185 L HN -0.244 nan 8.230 nan 0.000 0.446 186 V N 0.038 119.893 119.914 -0.099 0.000 5.925 186 V HA -0.261 3.859 4.120 0.000 0.000 0.321 186 V C 0.304 176.309 176.094 -0.148 0.000 0.499 186 V CA 0.346 62.587 62.300 -0.097 0.000 0.667 186 V CB -2.399 29.381 31.823 -0.073 0.000 0.336 186 V HN 0.243 nan 8.190 nan 0.000 1.132 187 L N 0.766 121.883 121.223 -0.178 0.000 2.418 187 L HA 0.436 4.776 4.340 0.000 0.000 0.265 187 L C 0.937 177.735 176.870 -0.122 0.000 1.143 187 L CA -0.039 54.672 54.840 -0.217 0.000 0.809 187 L CB 0.693 42.610 42.059 -0.236 0.000 1.124 187 L HN 0.269 nan 8.230 nan 0.000 0.456 188 K N 0.000 120.338 120.400 -0.104 0.000 2.780 188 K HA 0.000 4.320 4.320 0.000 0.000 0.191 188 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 188 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543