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 2yxd_1_B DATA FIRST_RESID 5 DATA SEQUENCE IPDEEFIRRE GVPITKEEIR AVSIGKLNLN KDDVVVDVGC GSGGXTVEIA DATA SEQUENCE KRCKFVYAID YLDGAIEVTK QNLAKFNIKN CQIIKGRAED VLDKLEFNKA DATA SEQUENCE FIGGTKNIEK IIEILDKKKI NHIVANTIVL ENAAKIINEF ESRGYNVDAV DATA SEQUENCE NVFISYAKKI PSGHXFLAKN PITIIKAVR 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.108 176.117 -0.014 0.000 1.063 5 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 5 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 6 P HA 0.006 nan 4.420 nan 0.000 0.263 6 P C 0.629 177.983 177.300 0.090 0.000 1.175 6 P CA 0.358 63.452 63.100 -0.011 0.000 0.761 6 P CB 0.972 32.545 31.700 -0.211 0.000 0.794 7 D N 2.502 122.947 120.400 0.075 0.000 1.740 7 D HA -0.204 4.436 4.640 -0.000 0.000 0.295 7 D C 0.552 176.947 176.300 0.159 0.000 1.251 7 D CA 1.395 55.447 54.000 0.088 0.000 1.068 7 D CB 0.276 41.111 40.800 0.058 0.000 1.835 7 D HN 0.343 nan 8.370 nan 0.000 0.619 8 E N -0.995 119.299 120.200 0.156 0.000 2.933 8 E HA 0.019 4.369 4.350 -0.000 0.000 0.175 8 E C -0.286 176.410 176.600 0.161 0.000 0.932 8 E CA -0.035 56.473 56.400 0.180 0.000 1.340 8 E CB -0.081 29.669 29.700 0.083 0.000 1.025 8 E HN 0.523 nan 8.360 nan 0.000 0.461 9 E N 0.204 120.488 120.200 0.141 0.000 2.335 9 E HA 0.024 4.373 4.350 -0.000 0.000 0.191 9 E C -0.272 176.378 176.600 0.083 0.000 1.150 9 E CA -0.148 56.302 56.400 0.084 0.000 1.001 9 E CB -0.443 29.296 29.700 0.065 0.000 1.127 9 E HN 0.073 nan 8.360 nan 0.000 0.462 10 F N 1.338 121.400 119.950 0.187 0.000 2.384 10 F HA 0.176 4.703 4.527 -0.000 0.000 0.338 10 F C 0.848 176.707 175.800 0.097 0.000 1.103 10 F CA -1.138 56.980 58.000 0.197 0.000 1.157 10 F CB 0.692 39.762 39.000 0.116 0.000 1.167 10 F HN -0.023 nan 8.300 nan 0.000 0.529 11 I N 3.189 123.910 120.570 0.250 0.000 2.471 11 I HA 0.290 4.459 4.170 -0.000 0.000 0.286 11 I C 0.586 176.796 176.117 0.155 0.000 1.079 11 I CA -0.055 61.326 61.300 0.135 0.000 1.398 11 I CB -0.438 37.607 38.000 0.076 0.000 1.403 11 I HN 0.649 nan 8.210 nan 0.000 0.530 12 R N 4.427 124.987 120.500 0.100 0.000 2.732 12 R HA 0.968 5.307 4.340 -0.000 0.000 0.278 12 R C -0.083 176.244 176.300 0.046 0.000 0.976 12 R CA -0.682 55.461 56.100 0.072 0.000 0.963 12 R CB 1.067 31.401 30.300 0.056 0.000 1.150 12 R HN 0.839 nan 8.270 nan 0.000 0.478 13 R N 1.746 122.267 120.500 0.035 0.000 2.502 13 R HA 0.605 4.945 4.340 -0.000 0.000 0.298 13 R C -0.550 175.761 176.300 0.018 0.000 1.018 13 R CA -0.769 55.346 56.100 0.024 0.000 0.899 13 R CB 1.140 31.454 30.300 0.024 0.000 1.181 13 R HN 0.916 nan 8.270 nan 0.000 0.444 14 E N 0.726 120.934 120.200 0.014 0.000 2.404 14 E HA 0.469 4.819 4.350 -0.000 0.000 0.261 14 E C 1.499 178.104 176.600 0.010 0.000 1.074 14 E CA 1.268 57.674 56.400 0.010 0.000 0.917 14 E CB 0.963 30.668 29.700 0.008 0.000 0.965 14 E HN 1.438 nan 8.360 nan 0.000 0.433 15 G N 1.713 110.518 108.800 0.009 0.000 2.253 15 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.251 15 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.251 15 G C -0.183 174.723 174.900 0.009 0.000 0.998 15 G CA 0.279 45.385 45.100 0.009 0.000 0.621 15 G HN 0.531 nan 8.290 nan 0.000 0.524 16 V N 3.526 123.446 119.914 0.010 0.000 2.350 16 V HA 0.515 4.635 4.120 -0.000 0.000 0.285 16 V C -1.486 174.611 176.094 0.005 0.000 1.014 16 V CA -1.453 60.852 62.300 0.010 0.000 0.831 16 V CB 1.687 33.518 31.823 0.015 0.000 1.000 16 V HN 0.258 nan 8.190 nan 0.000 0.433 17 P HA 0.366 nan 4.420 nan 0.000 0.272 17 P C -0.788 176.500 177.300 -0.021 0.000 1.223 17 P CA -0.264 62.834 63.100 -0.004 0.000 0.784 17 P CB 1.660 33.362 31.700 0.004 0.000 0.923 18 I N 0.450 120.997 120.570 -0.039 0.000 2.498 18 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 18 I C -0.473 175.592 176.117 -0.087 0.000 1.032 18 I CA -0.418 60.828 61.300 -0.091 0.000 1.073 18 I CB 1.725 39.654 38.000 -0.117 0.000 1.251 18 I HN 0.162 nan 8.210 nan 0.000 0.426 19 T N 6.852 121.342 114.554 -0.107 0.000 2.870 19 T HA 0.184 4.533 4.350 -0.000 0.000 0.300 19 T C 0.111 174.762 174.700 -0.081 0.000 0.989 19 T CA -0.253 61.809 62.100 -0.063 0.000 1.139 19 T CB -0.019 68.815 68.868 -0.057 0.000 0.920 19 T HN 0.475 nan 8.240 nan 0.000 0.537 20 K N 3.000 123.390 120.400 -0.016 0.000 2.484 20 K HA -0.045 4.275 4.320 -0.000 0.000 0.280 20 K C 1.564 178.160 176.600 -0.006 0.000 1.013 20 K CA -0.057 56.237 56.287 0.013 0.000 1.029 20 K CB 0.452 33.031 32.500 0.132 0.000 0.902 20 K HN 0.729 nan 8.250 nan 0.000 0.481 21 E N 2.853 123.043 120.200 -0.016 0.000 2.257 21 E HA -0.384 3.966 4.350 -0.000 0.000 0.229 21 E C 1.236 177.840 176.600 0.008 0.000 1.089 21 E CA 2.319 58.717 56.400 -0.005 0.000 0.947 21 E CB 0.196 29.916 29.700 0.032 0.000 0.808 21 E HN 0.661 nan 8.360 nan 0.000 0.471 22 E N -0.212 120.015 120.200 0.046 0.000 2.216 22 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 22 E C 2.136 178.738 176.600 0.003 0.000 0.988 22 E CA 0.454 56.867 56.400 0.022 0.000 0.834 22 E CB -0.113 29.599 29.700 0.020 0.000 0.772 22 E HN 0.376 nan 8.360 nan 0.000 0.479 23 I N 1.646 122.223 120.570 0.012 0.000 2.406 23 I HA -0.074 4.096 4.170 -0.000 0.000 0.249 23 I C 2.485 178.588 176.117 -0.023 0.000 1.122 23 I CA 0.749 62.054 61.300 0.010 0.000 1.431 23 I CB -0.798 37.221 38.000 0.033 0.000 1.087 23 I HN 0.054 nan 8.210 nan 0.000 0.424 24 R N 0.651 121.118 120.500 -0.056 0.000 2.081 24 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 24 R C 2.350 178.587 176.300 -0.105 0.000 1.131 24 R CA 1.535 57.564 56.100 -0.118 0.000 0.960 24 R CB -0.384 29.830 30.300 -0.144 0.000 0.856 24 R HN 0.326 nan 8.270 nan 0.000 0.436 25 A N 0.754 123.536 122.820 -0.065 0.000 1.883 25 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 25 A C 2.369 179.928 177.584 -0.042 0.000 1.186 25 A CA 1.730 53.737 52.037 -0.051 0.000 0.624 25 A CB -0.663 18.320 19.000 -0.029 0.000 0.822 25 A HN 0.129 nan 8.150 nan 0.000 0.444 26 V N 0.035 119.932 119.914 -0.028 0.000 2.295 26 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 26 V C 2.767 178.854 176.094 -0.012 0.000 1.049 26 V CA 2.389 64.683 62.300 -0.011 0.000 1.024 26 V CB -1.031 30.794 31.823 0.005 0.000 0.648 26 V HN 0.568 nan 8.190 nan 0.000 0.447 27 S N 0.010 115.693 115.700 -0.029 0.000 2.382 27 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 27 S C 1.969 176.506 174.600 -0.105 0.000 1.027 27 S CA 1.226 59.402 58.200 -0.041 0.000 0.991 27 S CB -0.301 62.833 63.200 -0.110 0.000 0.823 27 S HN 0.363 nan 8.310 nan 0.000 0.469 28 I N 2.103 122.587 120.570 -0.144 0.000 2.226 28 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 28 I C 2.664 178.739 176.117 -0.070 0.000 1.100 28 I CA 1.402 62.619 61.300 -0.138 0.000 1.374 28 I CB -2.004 35.917 38.000 -0.132 0.000 1.057 28 I HN 0.356 nan 8.210 nan 0.000 0.413 29 G N 0.939 109.714 108.800 -0.041 0.000 2.446 29 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 29 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 29 G C 1.671 176.583 174.900 0.020 0.000 1.168 29 G CA 0.396 45.489 45.100 -0.011 0.000 0.771 29 G HN 0.227 nan 8.290 nan 0.000 0.551 30 K N 0.219 120.642 120.400 0.038 0.000 2.362 30 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 30 K C 2.329 179.026 176.600 0.161 0.000 1.046 30 K CA 0.271 56.615 56.287 0.094 0.000 0.952 30 K CB -0.324 32.237 32.500 0.102 0.000 0.753 30 K HN 0.357 nan 8.250 nan 0.000 0.466 31 L N 0.356 121.615 121.223 0.061 0.000 2.313 31 L HA -0.059 4.281 4.340 -0.000 0.000 0.214 31 L C -0.344 176.417 176.870 -0.181 0.000 1.119 31 L CA 0.300 55.117 54.840 -0.037 0.000 0.809 31 L CB -0.586 41.435 42.059 -0.063 0.000 0.933 31 L HN 0.368 nan 8.230 nan 0.000 0.449 32 N N 0.502 119.172 118.700 -0.051 0.000 2.696 32 N HA -0.190 4.550 4.740 -0.000 0.000 0.256 32 N C -0.543 174.919 175.510 -0.080 0.000 1.031 32 N CA -0.203 52.828 53.050 -0.032 0.000 0.730 32 N CB -1.380 37.143 38.487 0.060 0.000 0.894 32 N HN 0.218 nan 8.380 nan 0.000 0.544 33 L N 0.521 121.701 121.223 -0.072 0.000 2.453 33 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 33 L C 0.751 177.603 176.870 -0.031 0.000 1.182 33 L CA 0.093 54.896 54.840 -0.061 0.000 0.858 33 L CB 0.262 42.286 42.059 -0.058 0.000 1.120 33 L HN 0.306 nan 8.230 nan 0.000 0.474 34 N N 2.353 121.042 118.700 -0.019 0.000 2.432 34 N HA 0.256 4.996 4.740 -0.000 0.000 0.292 34 N C 0.302 175.817 175.510 0.008 0.000 1.193 34 N CA -0.836 52.214 53.050 -0.001 0.000 0.878 34 N CB 1.323 39.816 38.487 0.009 0.000 1.252 34 N HN 0.307 nan 8.380 nan 0.000 0.520 35 K N 0.490 120.897 120.400 0.013 0.000 2.362 35 K HA -0.029 4.291 4.320 -0.000 0.000 0.200 35 K C 0.182 176.804 176.600 0.037 0.000 1.046 35 K CA 0.995 57.295 56.287 0.021 0.000 0.952 35 K CB -0.086 32.426 32.500 0.019 0.000 0.753 35 K HN 0.486 nan 8.250 nan 0.000 0.466 36 D N 0.710 121.132 120.400 0.037 0.000 2.348 36 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 36 D C -0.178 176.163 176.300 0.068 0.000 0.998 36 D CA 0.218 54.248 54.000 0.050 0.000 0.873 36 D CB 0.082 40.906 40.800 0.040 0.000 0.925 36 D HN 0.069 nan 8.370 nan 0.000 0.524 37 D N 0.855 121.291 120.400 0.060 0.000 2.458 37 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 37 D C 0.047 176.428 176.300 0.135 0.000 1.146 37 D CA 0.283 54.331 54.000 0.080 0.000 0.877 37 D CB 1.721 42.545 40.800 0.040 0.000 1.176 37 D HN -0.173 nan 8.370 nan 0.000 0.461 38 V N 3.735 123.764 119.914 0.191 0.000 2.328 38 V HA 0.194 4.314 4.120 -0.000 0.000 0.278 38 V C 0.273 176.579 176.094 0.354 0.000 1.021 38 V CA -0.712 61.769 62.300 0.301 0.000 0.838 38 V CB 1.569 33.600 31.823 0.347 0.000 0.999 38 V HN 0.208 nan 8.190 nan 0.000 0.447 39 V N 5.739 125.829 119.914 0.293 0.000 2.435 39 V HA 0.457 4.577 4.120 -0.000 0.000 0.290 39 V C 0.078 176.278 176.094 0.177 0.000 1.030 39 V CA -0.732 61.699 62.300 0.218 0.000 0.881 39 V CB 1.919 33.806 31.823 0.107 0.000 0.983 39 V HN 0.555 nan 8.190 nan 0.000 0.445 40 V N 3.293 123.168 119.914 -0.065 0.000 2.509 40 V HA 0.340 4.460 4.120 -0.000 0.000 0.284 40 V C -0.155 175.910 176.094 -0.049 0.000 1.047 40 V CA -0.184 61.989 62.300 -0.213 0.000 0.952 40 V CB 1.649 33.004 31.823 -0.781 0.000 0.988 40 V HN 0.983 nan 8.190 nan 0.000 0.469 41 D N 4.249 124.662 120.400 0.022 0.000 2.446 41 D HA 0.321 4.960 4.640 -0.000 0.000 0.251 41 D C -0.812 175.526 176.300 0.063 0.000 1.137 41 D CA -0.229 53.844 54.000 0.121 0.000 0.890 41 D CB 1.425 42.303 40.800 0.130 0.000 1.071 41 D HN 0.221 nan 8.370 nan 0.000 0.528 42 V N 3.000 122.912 119.914 -0.004 0.000 2.364 42 V HA 0.888 5.008 4.120 -0.000 0.000 0.272 42 V C 0.758 176.823 176.094 -0.048 0.000 1.036 42 V CA 0.005 62.278 62.300 -0.045 0.000 0.880 42 V CB 0.951 32.718 31.823 -0.094 0.000 0.991 42 V HN 0.768 nan 8.190 nan 0.000 0.460 43 G N 3.271 112.065 108.800 -0.009 0.000 2.158 43 G HA2 0.037 3.997 3.960 -0.000 0.000 0.238 43 G HA3 0.037 3.997 3.960 -0.000 0.000 0.238 43 G C -0.776 174.138 174.900 0.023 0.000 1.723 43 G CA -0.888 44.212 45.100 0.001 0.000 0.911 43 G HN 0.704 nan 8.290 nan 0.000 0.741 44 C N 3.063 122.371 119.300 0.014 0.000 2.518 44 C HA 0.659 5.119 4.460 -0.000 0.000 0.456 44 C C 1.585 176.586 174.990 0.017 0.000 1.016 44 C CA 0.371 59.398 59.018 0.016 0.000 1.210 44 C CB -1.388 26.358 27.740 0.010 0.000 1.542 44 C HN 1.037 nan 8.230 nan 0.000 0.545 45 G N 0.911 109.724 108.800 0.021 0.000 3.212 45 G HA2 0.444 4.404 3.960 -0.000 0.000 0.188 45 G HA3 0.444 4.404 3.960 -0.000 0.000 0.188 45 G C 0.506 175.410 174.900 0.006 0.000 1.254 45 G CA -0.169 44.937 45.100 0.009 0.000 0.957 45 G HN 0.392 nan 8.290 nan 0.000 0.596 46 S N -0.727 114.962 115.700 -0.017 0.000 2.556 46 S HA 0.374 4.844 4.470 -0.000 0.000 0.216 46 S C 1.403 176.021 174.600 0.030 0.000 0.970 46 S CA 0.817 59.021 58.200 0.006 0.000 0.912 46 S CB 0.729 63.923 63.200 -0.009 0.000 0.790 46 S HN 2.012 nan 8.310 nan 0.000 0.504 47 G N 1.330 110.122 108.800 -0.014 0.000 2.148 47 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.203 47 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.203 47 G C 0.395 175.268 174.900 -0.046 0.000 0.993 47 G CA -0.396 44.719 45.100 0.026 0.000 0.661 47 G HN 0.783 nan 8.290 nan 0.000 0.518 51 V N 2.766 122.657 119.914 -0.039 0.000 2.287 51 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 51 V C 2.538 178.578 176.094 -0.090 0.000 1.053 51 V CA 2.071 64.347 62.300 -0.039 0.000 1.027 51 V CB -0.462 31.360 31.823 -0.002 0.000 0.646 51 V HN 0.469 nan 8.190 nan 0.000 0.447 52 E N -0.216 119.921 120.200 -0.106 0.000 2.150 52 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 52 E C 2.147 178.671 176.600 -0.126 0.000 0.985 52 E CA 1.213 57.540 56.400 -0.122 0.000 0.814 52 E CB -0.184 29.432 29.700 -0.141 0.000 0.752 52 E HN 0.593 nan 8.360 nan 0.000 0.466 53 I N 1.223 121.708 120.570 -0.141 0.000 2.233 53 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 53 I C 2.596 178.648 176.117 -0.107 0.000 1.093 53 I CA 0.889 62.112 61.300 -0.128 0.000 1.380 53 I CB -0.393 37.531 38.000 -0.126 0.000 1.067 53 I HN -0.022 nan 8.210 nan 0.000 0.413 54 A N 1.236 123.983 122.820 -0.122 0.000 1.873 54 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 54 A C 2.215 179.739 177.584 -0.100 0.000 1.193 54 A CA 2.023 53.977 52.037 -0.139 0.000 0.629 54 A CB -0.677 18.228 19.000 -0.158 0.000 0.826 54 A HN 0.350 nan 8.150 nan 0.000 0.447 55 K N -1.159 119.191 120.400 -0.084 0.000 2.442 55 K HA -0.130 4.190 4.320 -0.000 0.000 0.200 55 K C 1.844 178.414 176.600 -0.051 0.000 1.045 55 K CA 1.462 57.712 56.287 -0.062 0.000 0.937 55 K CB -0.122 32.340 32.500 -0.063 0.000 0.757 55 K HN 0.442 nan 8.250 nan 0.000 0.474 56 R N -1.020 119.447 120.500 -0.056 0.000 2.453 56 R HA 0.124 4.464 4.340 -0.000 0.000 0.233 56 R C 0.293 176.575 176.300 -0.029 0.000 0.895 56 R CA 0.171 56.245 56.100 -0.043 0.000 1.028 56 R CB 0.778 31.045 30.300 -0.055 0.000 1.255 56 R HN 0.284 nan 8.270 nan 0.000 0.571 57 C N -2.456 116.826 119.300 -0.029 0.000 3.161 57 C HA 0.482 4.941 4.460 -0.000 0.000 0.330 57 C C 1.350 176.352 174.990 0.021 0.000 1.396 57 C CA -1.067 57.951 59.018 -0.000 0.000 1.536 57 C CB 1.912 29.655 27.740 0.005 0.000 1.978 57 C HN 0.220 nan 8.230 nan 0.000 0.454 58 K N -0.662 119.781 120.400 0.072 0.000 2.031 58 K HA 0.186 4.506 4.320 -0.000 0.000 0.205 58 K C -0.339 176.385 176.600 0.208 0.000 1.049 58 K CA 1.424 57.786 56.287 0.124 0.000 0.939 58 K CB 0.050 32.632 32.500 0.136 0.000 0.717 58 K HN 0.656 nan 8.250 nan 0.000 0.438 59 F N -0.701 119.236 119.950 -0.022 0.000 2.678 59 F HA 0.337 4.864 4.527 -0.000 0.000 0.308 59 F C -1.736 173.962 175.800 -0.170 0.000 1.118 59 F CA -0.958 56.975 58.000 -0.112 0.000 0.959 59 F CB 1.977 40.920 39.000 -0.093 0.000 1.305 59 F HN -0.330 nan 8.300 nan 0.000 0.443 60 V N 3.420 123.011 119.914 -0.539 0.000 2.686 60 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 60 V C -1.605 174.109 176.094 -0.633 0.000 1.065 60 V CA -1.029 61.045 62.300 -0.376 0.000 0.894 60 V CB 1.867 33.523 31.823 -0.280 0.000 1.004 60 V HN 0.556 nan 8.190 nan 0.000 0.424 61 Y N 2.208 122.530 120.300 0.038 0.000 2.334 61 Y HA 0.732 5.282 4.550 -0.000 0.000 0.336 61 Y C 0.541 176.430 175.900 -0.019 0.000 0.960 61 Y CA -0.675 57.447 58.100 0.036 0.000 1.164 61 Y CB 1.748 40.239 38.460 0.052 0.000 1.155 61 Y HN 0.758 nan 8.280 nan 0.000 0.478 62 A N 5.491 128.353 122.820 0.070 0.000 2.302 62 A HA 0.659 4.978 4.320 -0.000 0.000 0.295 62 A C -0.432 177.189 177.584 0.061 0.000 1.235 62 A CA -0.422 51.644 52.037 0.047 0.000 0.876 62 A CB -0.250 18.763 19.000 0.021 0.000 1.133 62 A HN 0.799 nan 8.150 nan 0.000 0.533 63 I N 2.748 123.342 120.570 0.040 0.000 2.362 63 I HA 0.402 4.571 4.170 -0.000 0.000 0.289 63 I C -0.766 175.362 176.117 0.018 0.000 0.994 63 I CA -0.349 60.968 61.300 0.028 0.000 1.158 63 I CB 1.710 39.712 38.000 0.004 0.000 1.315 63 I HN 0.554 nan 8.210 nan 0.000 0.451 64 D N 4.163 124.576 120.400 0.021 0.000 2.927 64 D HA 0.311 4.951 4.640 -0.000 0.000 0.219 64 D C -0.261 176.049 176.300 0.017 0.000 1.248 64 D CA -0.149 53.862 54.000 0.018 0.000 0.861 64 D CB 1.671 42.485 40.800 0.024 0.000 1.677 64 D HN 0.447 nan 8.370 nan 0.000 0.511 65 Y N 1.561 121.868 120.300 0.012 0.000 2.507 65 Y HA 0.368 4.918 4.550 -0.000 0.000 0.263 65 Y C 0.638 176.546 175.900 0.012 0.000 1.093 65 Y CA -0.076 58.031 58.100 0.012 0.000 1.285 65 Y CB 0.431 38.895 38.460 0.007 0.000 1.115 65 Y HN 0.356 nan 8.280 nan 0.000 0.533 66 L N 2.089 123.319 121.223 0.013 0.000 2.260 66 L HA 0.328 4.667 4.340 -0.000 0.000 0.289 66 L C 0.592 177.471 176.870 0.015 0.000 1.057 66 L CA -0.586 54.262 54.840 0.013 0.000 0.811 66 L CB 1.066 43.132 42.059 0.011 0.000 1.184 66 L HN 0.361 nan 8.230 nan 0.000 0.429 67 D N 3.001 123.409 120.400 0.015 0.000 2.116 67 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 67 D C 1.791 178.102 176.300 0.018 0.000 0.998 67 D CA 1.564 55.574 54.000 0.016 0.000 0.836 67 D CB 0.025 40.833 40.800 0.014 0.000 0.951 67 D HN 0.805 nan 8.370 nan 0.000 0.449 68 G N 1.169 109.979 108.800 0.016 0.000 2.529 68 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 68 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 68 G C 1.770 176.683 174.900 0.022 0.000 1.177 68 G CA 1.984 47.094 45.100 0.018 0.000 0.773 68 G HN 0.434 nan 8.290 nan 0.000 0.573 69 A N 0.861 123.694 122.820 0.021 0.000 1.865 69 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 69 A C 2.451 180.052 177.584 0.029 0.000 1.191 69 A CA 1.687 53.738 52.037 0.023 0.000 0.623 69 A CB -0.524 18.488 19.000 0.020 0.000 0.826 69 A HN 0.406 nan 8.150 nan 0.000 0.444 70 I N -0.338 120.248 120.570 0.027 0.000 2.118 70 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 70 I C 2.611 178.746 176.117 0.031 0.000 1.070 70 I CA 1.726 63.043 61.300 0.029 0.000 1.327 70 I CB -0.476 37.540 38.000 0.027 0.000 1.034 70 I HN 0.324 nan 8.210 nan 0.000 0.405 71 E N 0.546 120.763 120.200 0.028 0.000 2.031 71 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 71 E C 2.459 179.080 176.600 0.036 0.000 0.994 71 E CA 1.308 57.724 56.400 0.028 0.000 0.800 71 E CB -0.613 29.101 29.700 0.022 0.000 0.752 71 E HN 0.359 nan 8.360 nan 0.000 0.447 72 V N 1.559 121.498 119.914 0.042 0.000 2.282 72 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 72 V C 2.439 178.582 176.094 0.081 0.000 1.057 72 V CA 2.296 64.632 62.300 0.061 0.000 1.032 72 V CB -1.173 30.688 31.823 0.063 0.000 0.645 72 V HN 0.272 nan 8.190 nan 0.000 0.447 73 T N -0.245 114.350 114.554 0.069 0.000 2.684 73 T HA -0.221 4.128 4.350 -0.000 0.000 0.267 73 T C 1.922 176.667 174.700 0.075 0.000 1.036 73 T CA 1.647 63.794 62.100 0.079 0.000 1.148 73 T CB -0.286 68.613 68.868 0.051 0.000 0.863 73 T HN 0.486 nan 8.240 nan 0.000 0.436 74 K N 1.045 121.474 120.400 0.049 0.000 2.059 74 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 74 K C 2.593 179.216 176.600 0.039 0.000 1.050 74 K CA 1.688 57.997 56.287 0.036 0.000 0.927 74 K CB -0.289 32.227 32.500 0.026 0.000 0.714 74 K HN 0.505 nan 8.250 nan 0.000 0.447 75 Q N 0.431 120.256 119.800 0.042 0.000 2.061 75 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 75 Q C 2.022 178.043 176.000 0.035 0.000 0.984 75 Q CA 1.261 57.079 55.803 0.026 0.000 0.846 75 Q CB -0.179 28.573 28.738 0.024 0.000 0.902 75 Q HN 0.320 nan 8.270 nan 0.000 0.421 76 N N 0.393 119.168 118.700 0.125 0.000 2.120 76 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 76 N C 1.691 177.357 175.510 0.261 0.000 1.024 76 N CA 0.890 54.088 53.050 0.246 0.000 0.852 76 N CB -0.144 38.625 38.487 0.469 0.000 1.003 76 N HN 0.126 nan 8.380 nan 0.000 0.424 77 L N 1.378 122.701 121.223 0.165 0.000 2.079 77 L HA -0.096 4.243 4.340 -0.000 0.000 0.210 77 L C 2.329 179.231 176.870 0.054 0.000 1.081 77 L CA 1.191 56.096 54.840 0.109 0.000 0.752 77 L CB -1.451 40.635 42.059 0.044 0.000 0.896 77 L HN 0.086 nan 8.230 nan 0.000 0.433 78 A N -0.435 122.391 122.820 0.010 0.000 1.840 78 A HA -0.238 4.081 4.320 -0.000 0.000 0.214 78 A C 2.349 179.868 177.584 -0.109 0.000 1.198 78 A CA 1.736 53.750 52.037 -0.039 0.000 0.608 78 A CB -0.511 18.466 19.000 -0.040 0.000 0.839 78 A HN 0.331 nan 8.150 nan 0.000 0.443 79 K N -0.541 119.739 120.400 -0.200 0.000 2.089 79 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 79 K C 0.667 176.890 176.600 -0.628 0.000 1.048 79 K CA 2.023 58.023 56.287 -0.478 0.000 0.926 79 K CB -0.579 31.512 32.500 -0.681 0.000 0.714 79 K HN 0.412 nan 8.250 nan 0.000 0.448 80 F N 0.399 120.280 119.950 -0.115 0.000 2.668 80 F HA 0.277 4.804 4.527 -0.000 0.000 0.297 80 F C 0.287 176.040 175.800 -0.079 0.000 1.124 80 F CA -0.215 57.717 58.000 -0.114 0.000 1.353 80 F CB -0.572 38.342 39.000 -0.143 0.000 0.992 80 F HN 0.119 nan 8.300 nan 0.000 0.524 81 N N 1.153 119.861 118.700 0.013 0.000 2.721 81 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 81 N C -0.691 174.828 175.510 0.014 0.000 1.072 81 N CA 0.208 53.259 53.050 0.002 0.000 0.710 81 N CB -1.333 37.151 38.487 -0.005 0.000 0.993 81 N HN 0.229 nan 8.380 nan 0.000 0.547 82 I N 0.677 121.262 120.570 0.024 0.000 2.379 82 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 82 I C 1.411 177.498 176.117 -0.049 0.000 1.063 82 I CA 0.237 61.529 61.300 -0.013 0.000 1.351 82 I CB 1.173 39.163 38.000 -0.016 0.000 1.410 82 I HN 0.132 nan 8.210 nan 0.000 0.505 83 K N 3.728 124.091 120.400 -0.062 0.000 2.360 83 K HA 0.139 4.459 4.320 -0.000 0.000 0.196 83 K C 0.419 176.939 176.600 -0.134 0.000 1.049 83 K CA 0.122 56.371 56.287 -0.063 0.000 1.049 83 K CB 0.179 32.673 32.500 -0.011 0.000 0.881 83 K HN 0.574 nan 8.250 nan 0.000 0.542 84 N N 1.314 119.865 118.700 -0.247 0.000 3.052 84 N HA 0.030 4.770 4.740 -0.000 0.000 0.302 84 N C -0.965 173.790 175.510 -1.259 0.000 1.332 84 N CA -0.278 52.432 53.050 -0.566 0.000 1.129 84 N CB 0.049 38.367 38.487 -0.282 0.000 1.436 84 N HN 0.029 nan 8.380 nan 0.000 0.536 85 C N 0.451 119.159 119.300 -0.987 0.000 2.891 85 C HA 0.526 4.986 4.460 -0.000 0.000 0.342 85 C C -1.417 173.308 174.990 -0.442 0.000 1.126 85 C CA -0.555 57.979 59.018 -0.806 0.000 1.322 85 C CB 1.211 28.712 27.740 -0.397 0.000 1.763 85 C HN 0.683 nan 8.230 nan 0.000 0.491 86 Q N 4.795 124.419 119.800 -0.293 0.000 2.356 86 Q HA 0.705 5.045 4.340 -0.000 0.000 0.270 86 Q C -1.502 174.531 176.000 0.055 0.000 1.058 86 Q CA -0.608 55.210 55.803 0.025 0.000 0.802 86 Q CB 1.602 30.519 28.738 0.297 0.000 1.303 86 Q HN 0.842 nan 8.270 nan 0.000 0.444 87 I N 4.719 125.329 120.570 0.067 0.000 2.353 87 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 87 I C -0.424 175.751 176.117 0.097 0.000 0.992 87 I CA -0.636 60.705 61.300 0.070 0.000 1.268 87 I CB 1.273 39.298 38.000 0.041 0.000 1.387 87 I HN 0.573 nan 8.210 nan 0.000 0.478 88 I N 6.811 127.441 120.570 0.100 0.000 2.411 88 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 88 I C -0.095 176.057 176.117 0.058 0.000 1.012 88 I CA -0.687 60.667 61.300 0.090 0.000 1.119 88 I CB 1.500 39.566 38.000 0.110 0.000 1.261 88 I HN 0.502 nan 8.210 nan 0.000 0.448 89 K N 6.194 126.622 120.400 0.047 0.000 2.285 89 K HA 0.690 5.010 4.320 -0.000 0.000 0.286 89 K C -0.198 176.420 176.600 0.029 0.000 1.072 89 K CA -0.056 56.252 56.287 0.035 0.000 0.913 89 K CB 0.865 33.383 32.500 0.030 0.000 1.067 89 K HN 0.871 nan 8.250 nan 0.000 0.479 90 G N 3.033 111.847 108.800 0.023 0.000 2.316 90 G HA2 0.120 4.080 3.960 -0.000 0.000 0.296 90 G HA3 0.120 4.080 3.960 -0.000 0.000 0.296 90 G C -1.641 173.266 174.900 0.012 0.000 1.399 90 G CA -1.158 43.953 45.100 0.018 0.000 0.833 90 G HN 0.571 nan 8.290 nan 0.000 0.565 91 R N 0.720 121.225 120.500 0.008 0.000 2.267 91 R HA 0.484 4.823 4.340 -0.000 0.000 0.319 91 R C 1.546 177.848 176.300 0.002 0.000 1.067 91 R CA 0.221 56.322 56.100 0.002 0.000 0.936 91 R CB 1.425 31.726 30.300 0.001 0.000 1.006 91 R HN 0.754 nan 8.270 nan 0.000 0.452 92 A N 4.235 127.052 122.820 -0.005 0.000 1.940 92 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 92 A C 1.956 179.541 177.584 0.003 0.000 1.190 92 A CA 2.051 54.083 52.037 -0.008 0.000 0.647 92 A CB -0.377 18.610 19.000 -0.022 0.000 0.821 92 A HN 0.899 nan 8.150 nan 0.000 0.457 93 E N 0.087 120.286 120.200 -0.000 0.000 2.110 93 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 93 E C 0.943 177.549 176.600 0.010 0.000 0.988 93 E CA 1.428 57.830 56.400 0.004 0.000 0.804 93 E CB -0.756 28.941 29.700 -0.004 0.000 0.745 93 E HN 0.636 nan 8.360 nan 0.000 0.458 94 D N 0.667 121.072 120.400 0.009 0.000 2.219 94 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 94 D C 1.927 178.238 176.300 0.018 0.000 0.970 94 D CA 0.788 54.795 54.000 0.012 0.000 0.851 94 D CB 0.329 41.135 40.800 0.010 0.000 0.943 94 D HN 0.127 nan 8.370 nan 0.000 0.488 95 V N 0.278 120.205 119.914 0.021 0.000 3.484 95 V HA 0.085 4.205 4.120 -0.000 0.000 0.252 95 V C 2.073 178.192 176.094 0.042 0.000 1.282 95 V CA -0.010 62.305 62.300 0.025 0.000 1.104 95 V CB 0.868 32.702 31.823 0.018 0.000 0.868 95 V HN 0.111 nan 8.190 nan 0.000 0.457 96 L N 1.189 122.442 121.223 0.051 0.000 2.131 96 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 96 L C 2.367 179.350 176.870 0.189 0.000 1.092 96 L CA 2.347 57.245 54.840 0.097 0.000 0.759 96 L CB -0.381 41.732 42.059 0.089 0.000 0.903 96 L HN 0.597 nan 8.230 nan 0.000 0.435 97 D N -0.635 119.834 120.400 0.115 0.000 2.219 97 D HA -0.214 4.425 4.640 -0.000 0.000 0.205 97 D C 1.573 177.919 176.300 0.076 0.000 0.970 97 D CA 0.701 54.759 54.000 0.096 0.000 0.851 97 D CB -0.213 40.620 40.800 0.055 0.000 0.943 97 D HN 0.266 nan 8.370 nan 0.000 0.488 98 K N 0.536 120.975 120.400 0.066 0.000 2.217 98 K HA 0.095 4.414 4.320 -0.000 0.000 0.202 98 K C 1.355 177.983 176.600 0.047 0.000 1.051 98 K CA 0.103 56.413 56.287 0.039 0.000 0.952 98 K CB -0.069 32.444 32.500 0.021 0.000 0.736 98 K HN 0.330 nan 8.250 nan 0.000 0.453 99 L N 1.533 122.832 121.223 0.126 0.000 2.439 99 L HA 0.176 4.516 4.340 -0.000 0.000 0.261 99 L C 0.588 177.582 176.870 0.207 0.000 1.153 99 L CA -0.533 54.393 54.840 0.144 0.000 0.808 99 L CB 0.464 42.600 42.059 0.128 0.000 1.126 99 L HN -0.055 nan 8.230 nan 0.000 0.460 100 E N 2.196 122.466 120.200 0.116 0.000 2.183 100 E HA 0.627 4.977 4.350 -0.000 0.000 0.271 100 E C -1.223 175.510 176.600 0.222 0.000 0.919 100 E CA -0.374 56.028 56.400 0.004 0.000 0.781 100 E CB 1.574 31.257 29.700 -0.029 0.000 1.140 100 E HN 0.363 nan 8.360 nan 0.000 0.402 101 F N 0.517 120.477 119.950 0.017 0.000 2.890 101 F HA 0.280 4.807 4.527 -0.000 0.000 0.326 101 F C -0.130 175.721 175.800 0.085 0.000 1.143 101 F CA -1.028 57.026 58.000 0.090 0.000 0.906 101 F CB 0.167 39.242 39.000 0.124 0.000 1.303 101 F HN 0.293 nan 8.300 nan 0.000 0.447 102 N N -0.276 118.566 118.700 0.237 0.000 2.171 102 N HA 0.227 4.967 4.740 -0.000 0.000 0.212 102 N C -0.725 174.921 175.510 0.226 0.000 1.184 102 N CA -0.456 52.661 53.050 0.110 0.000 0.888 102 N CB 1.008 39.543 38.487 0.081 0.000 1.038 102 N HN 0.696 nan 8.380 nan 0.000 0.517 103 K N 0.476 121.113 120.400 0.394 0.000 2.513 103 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 103 K C -1.845 174.976 176.600 0.368 0.000 0.939 103 K CA -0.809 55.665 56.287 0.313 0.000 0.793 103 K CB 1.963 34.541 32.500 0.131 0.000 1.241 103 K HN 0.090 nan 8.250 nan 0.000 0.431 104 A N 3.586 126.591 122.820 0.309 0.000 2.330 104 A HA 0.664 4.984 4.320 -0.000 0.000 0.327 104 A C -1.665 176.037 177.584 0.197 0.000 1.155 104 A CA -0.612 51.541 52.037 0.192 0.000 0.803 104 A CB 0.563 19.678 19.000 0.191 0.000 1.208 104 A HN 0.634 nan 8.150 nan 0.000 0.477 105 F N 4.164 124.125 119.950 0.018 0.000 2.426 105 F HA 0.654 5.181 4.527 -0.000 0.000 0.348 105 F C -0.988 174.816 175.800 0.008 0.000 1.124 105 F CA -1.492 56.516 58.000 0.014 0.000 1.008 105 F CB 1.057 40.053 39.000 -0.007 0.000 1.139 105 F HN 0.334 nan 8.300 nan 0.000 0.452 106 I N 6.019 126.020 120.570 -0.949 0.000 2.406 106 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 106 I C 0.557 176.132 176.117 -0.903 0.000 0.999 106 I CA -0.500 60.400 61.300 -0.668 0.000 1.124 106 I CB 0.630 38.460 38.000 -0.284 0.000 1.289 106 I HN 0.716 nan 8.210 nan 0.000 0.441 107 G N 3.939 112.389 108.800 -0.582 0.000 2.890 107 G HA2 0.587 4.547 3.960 -0.000 0.000 0.189 107 G HA3 0.587 4.547 3.960 -0.000 0.000 0.189 107 G C 0.146 174.956 174.900 -0.151 0.000 1.342 107 G CA -0.592 44.337 45.100 -0.286 0.000 1.026 107 G HN 0.708 nan 8.290 nan 0.000 0.579 108 G N -1.454 107.306 108.800 -0.067 0.000 2.484 108 G HA2 0.432 4.392 3.960 -0.000 0.000 0.235 108 G HA3 0.432 4.392 3.960 -0.000 0.000 0.235 108 G C -0.197 174.669 174.900 -0.056 0.000 1.282 108 G CA 1.041 46.112 45.100 -0.049 0.000 0.857 108 G HN 0.862 nan 8.290 nan 0.000 0.571 109 T N -0.728 113.796 114.554 -0.049 0.000 3.128 109 T HA 0.583 4.933 4.350 -0.000 0.000 0.363 109 T C 0.036 174.714 174.700 -0.036 0.000 1.610 109 T CA 0.189 62.263 62.100 -0.042 0.000 1.126 109 T CB 0.572 69.408 68.868 -0.052 0.000 1.416 109 T HN 1.048 nan 8.240 nan 0.000 0.480 110 K N 2.518 122.902 120.400 -0.027 0.000 2.138 110 K HA 0.615 4.935 4.320 -0.000 0.000 0.251 110 K C 0.687 177.269 176.600 -0.029 0.000 1.015 110 K CA 0.242 56.514 56.287 -0.025 0.000 0.917 110 K CB -0.129 32.360 32.500 -0.017 0.000 1.021 110 K HN 1.036 nan 8.250 nan 0.000 0.485 111 N N -0.328 118.354 118.700 -0.030 0.000 2.671 111 N HA -0.158 4.582 4.740 -0.000 0.000 0.261 111 N C 0.352 175.834 175.510 -0.047 0.000 1.053 111 N CA 0.810 53.839 53.050 -0.035 0.000 0.732 111 N CB -1.064 37.406 38.487 -0.027 0.000 0.887 111 N HN 0.710 nan 8.380 nan 0.000 0.546 112 I N 1.163 121.699 120.570 -0.057 0.000 2.394 112 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 112 I C 1.702 177.753 176.117 -0.109 0.000 1.136 112 I CA 1.461 62.714 61.300 -0.078 0.000 1.425 112 I CB 0.123 38.077 38.000 -0.077 0.000 1.079 112 I HN 0.330 nan 8.210 nan 0.000 0.425 113 E N 0.497 120.637 120.200 -0.099 0.000 2.023 113 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 113 E C 2.168 178.710 176.600 -0.097 0.000 1.003 113 E CA 1.697 58.029 56.400 -0.113 0.000 0.809 113 E CB -0.472 29.178 29.700 -0.083 0.000 0.755 113 E HN 0.388 nan 8.360 nan 0.000 0.449 114 K N 0.374 120.737 120.400 -0.062 0.000 2.044 114 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 114 K C 1.935 178.513 176.600 -0.037 0.000 1.049 114 K CA 1.484 57.746 56.287 -0.041 0.000 0.927 114 K CB -0.141 32.343 32.500 -0.026 0.000 0.713 114 K HN 0.012 nan 8.250 nan 0.000 0.443 115 I N 1.267 121.812 120.570 -0.042 0.000 2.151 115 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 115 I C 2.284 178.382 176.117 -0.033 0.000 1.080 115 I CA 1.549 62.836 61.300 -0.022 0.000 1.339 115 I CB -0.951 37.031 38.000 -0.031 0.000 1.039 115 I HN 0.271 nan 8.210 nan 0.000 0.409 116 I N 0.390 120.882 120.570 -0.131 0.000 2.252 116 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 116 I C 2.580 178.617 176.117 -0.133 0.000 1.102 116 I CA 1.167 62.309 61.300 -0.264 0.000 1.385 116 I CB -0.271 37.377 38.000 -0.587 0.000 1.064 116 I HN 0.177 nan 8.210 nan 0.000 0.414 117 E N 1.704 121.849 120.200 -0.093 0.000 2.049 117 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 117 E C 2.005 178.619 176.600 0.023 0.000 1.007 117 E CA 1.862 58.243 56.400 -0.031 0.000 0.809 117 E CB -0.399 29.283 29.700 -0.029 0.000 0.749 117 E HN 0.452 nan 8.360 nan 0.000 0.450 118 I N 0.089 120.678 120.570 0.032 0.000 2.118 118 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 118 I C 2.444 178.628 176.117 0.111 0.000 1.070 118 I CA 1.326 62.668 61.300 0.070 0.000 1.327 118 I CB -0.411 37.639 38.000 0.083 0.000 1.034 118 I HN 0.139 nan 8.210 nan 0.000 0.405 119 L N 0.099 121.411 121.223 0.148 0.000 2.131 119 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 119 L C 2.283 179.283 176.870 0.216 0.000 1.092 119 L CA 1.230 56.201 54.840 0.218 0.000 0.759 119 L CB -0.719 41.517 42.059 0.294 0.000 0.903 119 L HN 0.307 nan 8.230 nan 0.000 0.435 120 D N 0.451 120.972 120.400 0.202 0.000 2.087 120 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 120 D C 2.112 178.509 176.300 0.162 0.000 0.993 120 D CA 1.378 55.533 54.000 0.258 0.000 0.828 120 D CB 0.109 41.024 40.800 0.192 0.000 0.968 120 D HN -0.067 nan 8.370 nan 0.000 0.448 121 K N 0.592 121.049 120.400 0.095 0.000 2.074 121 K HA -0.134 4.185 4.320 -0.000 0.000 0.209 121 K C 2.085 178.702 176.600 0.029 0.000 1.048 121 K CA 1.019 57.337 56.287 0.051 0.000 0.926 121 K CB -0.407 32.114 32.500 0.035 0.000 0.713 121 K HN 0.322 nan 8.250 nan 0.000 0.444 122 K N 0.927 121.340 120.400 0.022 0.000 2.555 122 K HA -0.030 4.290 4.320 -0.000 0.000 0.193 122 K C -0.136 176.443 176.600 -0.034 0.000 1.032 122 K CA 0.045 56.307 56.287 -0.040 0.000 1.004 122 K CB 0.060 32.491 32.500 -0.116 0.000 0.804 122 K HN -0.073 nan 8.250 nan 0.000 0.496 123 K N 0.512 120.933 120.400 0.035 0.000 3.071 123 K HA -0.169 4.151 4.320 -0.000 0.000 0.265 123 K C -0.567 176.059 176.600 0.044 0.000 1.060 123 K CA 0.514 56.824 56.287 0.037 0.000 0.767 123 K CB -1.611 30.883 32.500 -0.010 0.000 1.241 123 K HN 0.154 nan 8.250 nan 0.000 0.486 124 I N 1.889 122.519 120.570 0.099 0.000 2.505 124 I HA -0.042 4.128 4.170 -0.000 0.000 0.287 124 I C 1.498 177.769 176.117 0.256 0.000 1.104 124 I CA 0.292 61.675 61.300 0.139 0.000 1.387 124 I CB 0.361 38.479 38.000 0.196 0.000 1.404 124 I HN 0.316 nan 8.210 nan 0.000 0.528 125 N N 5.701 124.509 118.700 0.181 0.000 2.336 125 N HA -0.072 4.668 4.740 -0.000 0.000 0.189 125 N C 0.158 175.804 175.510 0.226 0.000 1.113 125 N CA 0.230 53.360 53.050 0.132 0.000 0.858 125 N CB 0.300 38.824 38.487 0.061 0.000 0.970 125 N HN 0.591 nan 8.380 nan 0.000 0.471 126 H N 0.148 119.316 119.070 0.162 0.000 3.287 126 H HA 0.457 5.013 4.556 -0.000 0.000 0.330 126 H C -1.437 173.937 175.328 0.076 0.000 1.064 126 H CA -0.532 55.576 56.048 0.100 0.000 1.544 126 H CB 0.450 30.261 29.762 0.083 0.000 1.918 126 H HN -0.016 nan 8.280 nan 0.000 0.477 127 I N 4.477 125.165 120.570 0.196 0.000 2.582 127 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 127 I C -0.452 175.702 176.117 0.062 0.000 1.066 127 I CA -1.028 60.316 61.300 0.074 0.000 1.053 127 I CB 2.581 40.457 38.000 -0.207 0.000 1.241 127 I HN 0.118 nan 8.210 nan 0.000 0.421 128 V N 4.269 124.275 119.914 0.153 0.000 2.656 128 V HA 0.849 4.969 4.120 -0.000 0.000 0.307 128 V C -0.331 175.810 176.094 0.079 0.000 1.051 128 V CA -0.511 61.895 62.300 0.176 0.000 0.893 128 V CB 1.803 33.828 31.823 0.336 0.000 0.999 128 V HN 0.840 nan 8.190 nan 0.000 0.426 129 A N 3.759 126.593 122.820 0.023 0.000 2.398 129 A HA 0.853 5.173 4.320 -0.000 0.000 0.301 129 A C -0.931 176.636 177.584 -0.028 0.000 1.041 129 A CA -0.690 51.277 52.037 -0.116 0.000 0.711 129 A CB 1.232 20.217 19.000 -0.025 0.000 1.240 129 A HN 0.712 nan 8.150 nan 0.000 0.420 130 N N 0.884 119.531 118.700 -0.088 0.000 2.399 130 N HA 0.742 5.482 4.740 -0.000 0.000 0.295 130 N C -0.753 174.751 175.510 -0.010 0.000 1.048 130 N CA -0.067 53.005 53.050 0.036 0.000 0.886 130 N CB 1.888 40.470 38.487 0.159 0.000 1.185 130 N HN 0.614 nan 8.380 nan 0.000 0.487 131 T N -0.000 114.564 114.554 0.018 0.000 2.956 131 T HA 0.461 4.811 4.350 -0.000 0.000 0.312 131 T C 0.463 175.178 174.700 0.024 0.000 1.151 131 T CA -0.653 61.452 62.100 0.010 0.000 1.024 131 T CB 0.460 69.326 68.868 -0.003 0.000 1.140 131 T HN 0.479 nan 8.240 nan 0.000 0.473 132 I N 1.662 122.245 120.570 0.021 0.000 4.018 132 I HA 0.534 4.704 4.170 -0.000 0.000 0.337 132 I C -0.490 175.637 176.117 0.017 0.000 1.327 132 I CA -0.339 60.977 61.300 0.027 0.000 1.100 132 I CB 0.669 38.689 38.000 0.033 0.000 1.025 132 I HN 0.194 nan 8.210 nan 0.000 0.396 133 V N 2.562 122.481 119.914 0.008 0.000 2.383 133 V HA 0.161 4.281 4.120 -0.000 0.000 0.275 133 V C 1.370 177.464 176.094 0.001 0.000 1.036 133 V CA -0.482 61.820 62.300 0.002 0.000 0.889 133 V CB 1.610 33.430 31.823 -0.005 0.000 0.985 133 V HN 0.451 nan 8.190 nan 0.000 0.459 134 L N 3.404 124.627 121.223 0.000 0.000 1.997 134 L HA -0.279 4.061 4.340 -0.000 0.000 0.227 134 L C 2.453 179.320 176.870 -0.004 0.000 1.087 134 L CA 2.278 57.117 54.840 -0.002 0.000 0.797 134 L CB 0.133 42.189 42.059 -0.004 0.000 0.902 134 L HN 0.769 nan 8.230 nan 0.000 0.441 135 E N -0.076 120.119 120.200 -0.008 0.000 2.118 135 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 135 E C 1.825 178.415 176.600 -0.016 0.000 0.992 135 E CA 1.737 58.130 56.400 -0.012 0.000 0.804 135 E CB -0.286 29.405 29.700 -0.015 0.000 0.741 135 E HN 0.619 nan 8.360 nan 0.000 0.458 136 N N -0.084 118.607 118.700 -0.016 0.000 2.216 136 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 136 N C 1.758 177.260 175.510 -0.013 0.000 1.017 136 N CA 0.682 53.719 53.050 -0.022 0.000 0.861 136 N CB -0.095 38.378 38.487 -0.023 0.000 0.986 136 N HN 0.150 nan 8.380 nan 0.000 0.428 137 A N 1.304 124.123 122.820 -0.002 0.000 1.940 137 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 137 A C 2.303 179.893 177.584 0.009 0.000 1.176 137 A CA 1.708 53.752 52.037 0.011 0.000 0.631 137 A CB -0.679 18.330 19.000 0.015 0.000 0.814 137 A HN 0.356 nan 8.150 nan 0.000 0.446 138 A N -0.462 122.357 122.820 -0.001 0.000 1.930 138 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 138 A C 2.137 179.714 177.584 -0.011 0.000 1.175 138 A CA 1.684 53.719 52.037 -0.002 0.000 0.627 138 A CB -0.315 18.682 19.000 -0.006 0.000 0.815 138 A HN 0.530 nan 8.150 nan 0.000 0.443 139 K N -0.473 119.911 120.400 -0.028 0.000 2.044 139 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 139 K C 1.836 178.386 176.600 -0.084 0.000 1.049 139 K CA 1.163 57.416 56.287 -0.057 0.000 0.945 139 K CB -0.335 32.123 32.500 -0.071 0.000 0.724 139 K HN 0.482 nan 8.250 nan 0.000 0.440 140 I N 1.467 121.999 120.570 -0.063 0.000 2.069 140 I HA -0.367 3.803 4.170 -0.000 0.000 0.237 140 I C 2.329 178.496 176.117 0.083 0.000 1.053 140 I CA 1.600 62.877 61.300 -0.038 0.000 1.311 140 I CB -0.463 37.575 38.000 0.063 0.000 1.030 140 I HN 0.120 nan 8.210 nan 0.000 0.398 141 I N 0.653 121.283 120.570 0.100 0.000 2.118 141 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 141 I C 2.302 178.475 176.117 0.092 0.000 1.070 141 I CA 1.658 63.027 61.300 0.114 0.000 1.327 141 I CB -0.646 37.394 38.000 0.067 0.000 1.034 141 I HN 0.350 nan 8.210 nan 0.000 0.405 142 N N 0.239 118.961 118.700 0.036 0.000 2.216 142 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 142 N C 1.864 177.378 175.510 0.007 0.000 1.017 142 N CA 1.081 54.145 53.050 0.024 0.000 0.861 142 N CB -0.135 38.354 38.487 0.004 0.000 0.986 142 N HN 0.338 nan 8.380 nan 0.000 0.428 143 E N 0.306 120.470 120.200 -0.061 0.000 2.051 143 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 143 E C 1.565 178.112 176.600 -0.089 0.000 0.991 143 E CA 1.079 57.397 56.400 -0.138 0.000 0.799 143 E CB -0.138 29.379 29.700 -0.306 0.000 0.748 143 E HN 0.181 nan 8.360 nan 0.000 0.449 144 F N 1.062 120.985 119.950 -0.045 0.000 2.075 144 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 144 F C 2.272 178.129 175.800 0.094 0.000 1.113 144 F CA 1.463 59.432 58.000 -0.052 0.000 1.218 144 F CB -0.572 38.319 39.000 -0.181 0.000 0.984 144 F HN 0.082 nan 8.300 nan 0.000 0.472 145 E N -0.542 119.805 120.200 0.245 0.000 2.118 145 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 145 E C 2.356 179.040 176.600 0.140 0.000 0.992 145 E CA 1.461 57.962 56.400 0.168 0.000 0.804 145 E CB -0.305 29.457 29.700 0.104 0.000 0.741 145 E HN 0.187 nan 8.360 nan 0.000 0.458 146 S N 0.069 115.837 115.700 0.112 0.000 2.419 146 S HA -0.094 4.375 4.470 -0.000 0.000 0.233 146 S C 1.507 176.171 174.600 0.106 0.000 1.016 146 S CA 0.947 59.196 58.200 0.081 0.000 0.974 146 S CB -0.010 63.218 63.200 0.046 0.000 0.786 146 S HN 0.167 nan 8.310 nan 0.000 0.492 147 R N -0.190 120.421 120.500 0.185 0.000 2.388 147 R HA 0.255 4.595 4.340 -0.000 0.000 0.247 147 R C 1.274 177.699 176.300 0.208 0.000 0.931 147 R CA 0.494 56.726 56.100 0.221 0.000 1.082 147 R CB 0.368 30.856 30.300 0.314 0.000 1.135 147 R HN 0.390 nan 8.270 nan 0.000 0.525 148 G N -0.258 108.639 108.800 0.161 0.000 2.176 148 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.232 148 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.232 148 G C -0.218 174.689 174.900 0.013 0.000 0.986 148 G CA -0.458 44.672 45.100 0.049 0.000 0.643 148 G HN 0.284 nan 8.290 nan 0.000 0.522 149 Y N 1.834 122.172 120.300 0.063 0.000 2.304 149 Y HA 0.458 5.007 4.550 -0.000 0.000 0.327 149 Y C 0.975 176.875 175.900 -0.001 0.000 1.209 149 Y CA -0.116 57.992 58.100 0.013 0.000 1.299 149 Y CB 0.774 39.238 38.460 0.008 0.000 1.249 149 Y HN 0.343 nan 8.280 nan 0.000 0.519 150 N N 1.364 120.116 118.700 0.087 0.000 2.473 150 N HA 0.386 5.126 4.740 -0.000 0.000 0.291 150 N C -1.699 173.829 175.510 0.031 0.000 1.083 150 N CA -0.375 52.707 53.050 0.054 0.000 0.951 150 N CB 1.780 40.274 38.487 0.012 0.000 1.164 150 N HN 0.340 nan 8.380 nan 0.000 0.480 151 V N 1.490 121.422 119.914 0.030 0.000 2.444 151 V HA 0.236 4.355 4.120 -0.000 0.000 0.294 151 V C -0.803 175.295 176.094 0.006 0.000 1.022 151 V CA -0.772 61.535 62.300 0.011 0.000 0.850 151 V CB 1.204 33.058 31.823 0.052 0.000 0.992 151 V HN 0.855 nan 8.190 nan 0.000 0.426 152 D N 4.173 124.568 120.400 -0.009 0.000 2.414 152 D HA 0.652 5.292 4.640 -0.000 0.000 0.232 152 D C -0.208 176.099 176.300 0.011 0.000 1.070 152 D CA -0.039 53.962 54.000 0.002 0.000 0.839 152 D CB 1.605 42.402 40.800 -0.004 0.000 1.079 152 D HN 0.784 nan 8.370 nan 0.000 0.521 153 A N 2.960 125.792 122.820 0.021 0.000 2.330 153 A HA 0.716 5.036 4.320 -0.000 0.000 0.327 153 A C -0.478 177.123 177.584 0.028 0.000 1.155 153 A CA -0.606 51.449 52.037 0.029 0.000 0.803 153 A CB 1.290 20.310 19.000 0.033 0.000 1.208 153 A HN 0.799 nan 8.150 nan 0.000 0.477 154 V N 0.568 120.502 119.914 0.033 0.000 2.876 154 V HA 0.645 4.764 4.120 -0.000 0.000 0.312 154 V C -0.562 175.555 176.094 0.039 0.000 1.085 154 V CA -1.018 61.301 62.300 0.033 0.000 0.945 154 V CB 2.042 33.884 31.823 0.031 0.000 1.017 154 V HN 0.874 nan 8.190 nan 0.000 0.428 155 N N 1.971 120.695 118.700 0.039 0.000 2.400 155 N HA 0.609 5.349 4.740 -0.000 0.000 0.288 155 N C -1.493 174.055 175.510 0.063 0.000 1.024 155 N CA -0.271 52.809 53.050 0.050 0.000 0.894 155 N CB 2.096 40.608 38.487 0.041 0.000 1.173 155 N HN 0.686 nan 8.380 nan 0.000 0.487 156 V N 4.492 124.452 119.914 0.077 0.000 2.409 156 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 156 V C -0.634 175.548 176.094 0.147 0.000 1.020 156 V CA -0.830 61.518 62.300 0.080 0.000 0.848 156 V CB 0.871 32.718 31.823 0.041 0.000 0.990 156 V HN 0.518 nan 8.190 nan 0.000 0.430 157 F N 6.915 126.848 119.950 -0.028 0.000 2.388 157 F HA 0.709 5.236 4.527 -0.000 0.000 0.358 157 F C -0.514 175.245 175.800 -0.069 0.000 1.122 157 F CA -1.179 56.800 58.000 -0.036 0.000 1.056 157 F CB 0.755 39.734 39.000 -0.034 0.000 1.155 157 F HN 0.340 nan 8.300 nan 0.000 0.461 158 I N 5.698 125.951 120.570 -0.529 0.000 2.433 158 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 158 I C -0.618 174.981 176.117 -0.863 0.000 1.001 158 I CA -0.604 60.285 61.300 -0.686 0.000 1.119 158 I CB 2.021 39.753 38.000 -0.447 0.000 1.289 158 I HN 0.693 nan 8.210 nan 0.000 0.438 159 S N 4.614 119.806 115.700 -0.845 0.000 2.570 159 S HA 0.680 5.150 4.470 -0.000 0.000 0.286 159 S C -1.276 173.122 174.600 -0.338 0.000 1.099 159 S CA -0.835 57.078 58.200 -0.478 0.000 0.913 159 S CB 1.620 64.643 63.200 -0.294 0.000 1.085 159 S HN 0.369 nan 8.310 nan 0.000 0.480 160 Y N 0.821 121.190 120.300 0.114 0.000 2.335 160 Y HA 0.647 5.196 4.550 -0.000 0.000 0.338 160 Y C 0.667 176.465 175.900 -0.170 0.000 0.977 160 Y CA -0.791 57.327 58.100 0.029 0.000 1.114 160 Y CB 1.443 39.895 38.460 -0.014 0.000 1.182 160 Y HN 1.025 nan 8.280 nan 0.000 0.463 161 A N 4.366 126.960 122.820 -0.376 0.000 2.520 161 A HA 0.269 4.589 4.320 -0.000 0.000 0.245 161 A C 0.014 177.447 177.584 -0.252 0.000 1.072 161 A CA -0.197 51.353 52.037 -0.812 0.000 0.761 161 A CB 0.101 18.626 19.000 -0.792 0.000 1.004 161 A HN 0.702 nan 8.150 nan 0.000 0.499 162 K N 2.656 122.950 120.400 -0.176 0.000 2.376 162 K HA 0.258 4.578 4.320 -0.000 0.000 0.257 162 K C -0.521 176.050 176.600 -0.050 0.000 0.939 162 K CA -0.592 55.662 56.287 -0.054 0.000 0.809 162 K CB 1.141 33.618 32.500 -0.038 0.000 1.121 162 K HN 0.766 nan 8.250 nan 0.000 0.425 163 K N 4.913 125.281 120.400 -0.053 0.000 2.382 163 K HA 0.201 4.521 4.320 -0.000 0.000 0.275 163 K C -0.148 176.323 176.600 -0.215 0.000 1.009 163 K CA -0.037 56.076 56.287 -0.289 0.000 0.970 163 K CB 0.338 32.691 32.500 -0.245 0.000 0.934 163 K HN 0.588 nan 8.250 nan 0.000 0.479 164 I N 0.723 121.133 120.570 -0.267 0.000 3.102 164 I HA 0.333 4.503 4.170 -0.000 0.000 0.310 164 I C -2.380 173.650 176.117 -0.145 0.000 1.246 164 I CA -2.505 58.707 61.300 -0.147 0.000 0.979 164 I CB 1.912 39.856 38.000 -0.094 0.000 1.267 164 I HN 0.367 nan 8.210 nan 0.000 0.451 165 P HA -0.186 nan 4.420 nan 0.000 0.217 165 P C 1.330 178.592 177.300 -0.064 0.000 1.158 165 P CA 2.189 65.249 63.100 -0.067 0.000 0.887 165 P CB 0.068 31.743 31.700 -0.042 0.000 0.792 166 S N -2.390 113.278 115.700 -0.054 0.000 2.515 166 S HA 0.259 4.729 4.470 -0.000 0.000 0.231 166 S C 1.317 175.893 174.600 -0.041 0.000 0.987 166 S CA 0.779 58.959 58.200 -0.034 0.000 0.936 166 S CB -0.269 62.924 63.200 -0.012 0.000 0.766 166 S HN 0.415 nan 8.310 nan 0.000 0.528 167 G N 0.240 108.972 108.800 -0.113 0.000 2.251 167 G HA2 0.263 4.223 3.960 -0.000 0.000 0.058 167 G HA3 0.263 4.223 3.960 -0.000 0.000 0.058 167 G C -1.206 173.450 174.900 -0.407 0.000 0.922 167 G CA -0.705 44.315 45.100 -0.134 0.000 1.133 167 G HN 0.429 nan 8.290 nan 0.000 0.410 171 L N 3.602 124.950 121.223 0.208 0.000 2.281 171 L HA 0.679 5.019 4.340 -0.000 0.000 0.285 171 L C 0.536 177.532 176.870 0.210 0.000 1.074 171 L CA -0.414 54.540 54.840 0.189 0.000 0.817 171 L CB 0.871 43.022 42.059 0.154 0.000 1.168 171 L HN 0.657 nan 8.230 nan 0.000 0.434 172 A N 4.779 127.734 122.820 0.225 0.000 2.477 172 A HA 0.459 4.779 4.320 -0.000 0.000 0.246 172 A C 0.302 178.029 177.584 0.238 0.000 1.078 172 A CA -0.293 51.905 52.037 0.269 0.000 0.770 172 A CB 0.022 19.308 19.000 0.478 0.000 1.011 172 A HN 0.534 nan 8.150 nan 0.000 0.494 173 K N 1.706 122.230 120.400 0.206 0.000 2.185 173 K HA 0.324 4.644 4.320 -0.000 0.000 0.240 173 K C -0.294 176.449 176.600 0.237 0.000 0.983 173 K CA -0.897 55.517 56.287 0.212 0.000 0.873 173 K CB 0.713 33.352 32.500 0.232 0.000 1.118 173 K HN 0.745 nan 8.250 nan 0.000 0.441 174 N N 2.288 121.096 118.700 0.179 0.000 2.518 174 N HA 0.206 4.946 4.740 -0.000 0.000 0.266 174 N C -2.277 173.337 175.510 0.174 0.000 1.196 174 N CA -0.960 52.189 53.050 0.164 0.000 0.947 174 N CB -0.040 38.509 38.487 0.103 0.000 1.098 174 N HN 0.209 nan 8.380 nan 0.000 0.450 175 P HA 0.354 nan 4.420 nan 0.000 0.277 175 P C -0.370 176.991 177.300 0.102 0.000 1.240 175 P CA -0.310 62.892 63.100 0.170 0.000 0.798 175 P CB 1.063 32.846 31.700 0.138 0.000 0.979 176 I N 0.375 121.001 120.570 0.093 0.000 2.647 176 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 176 I C -0.880 175.276 176.117 0.065 0.000 1.078 176 I CA -0.476 60.868 61.300 0.073 0.000 1.048 176 I CB 2.090 40.136 38.000 0.075 0.000 1.239 176 I HN 0.152 nan 8.210 nan 0.000 0.421 177 T N 7.836 122.422 114.554 0.055 0.000 2.767 177 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 177 T C -0.165 174.571 174.700 0.060 0.000 0.963 177 T CA -0.153 61.978 62.100 0.051 0.000 1.019 177 T CB 0.556 69.447 68.868 0.039 0.000 0.923 177 T HN 0.294 nan 8.240 nan 0.000 0.468 178 I N 4.347 124.955 120.570 0.064 0.000 2.355 178 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 178 I C -0.463 175.694 176.117 0.067 0.000 0.999 178 I CA -0.723 60.626 61.300 0.081 0.000 1.163 178 I CB 1.167 39.220 38.000 0.088 0.000 1.316 178 I HN 0.461 nan 8.210 nan 0.000 0.454 179 I N 6.532 127.143 120.570 0.068 0.000 2.389 179 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 179 I C -0.144 175.988 176.117 0.026 0.000 0.999 179 I CA -0.536 60.791 61.300 0.046 0.000 1.129 179 I CB 1.562 39.597 38.000 0.058 0.000 1.288 179 I HN 0.499 nan 8.210 nan 0.000 0.444 180 K N 5.519 125.918 120.400 -0.002 0.000 2.206 180 K HA 0.833 5.153 4.320 -0.000 0.000 0.264 180 K C -1.055 175.454 176.600 -0.153 0.000 0.967 180 K CA -0.478 55.781 56.287 -0.046 0.000 0.844 180 K CB 1.561 34.055 32.500 -0.009 0.000 1.099 180 K HN 0.728 nan 8.250 nan 0.000 0.441 181 A N 3.802 126.447 122.820 -0.293 0.000 2.332 181 A HA 0.540 4.860 4.320 -0.000 0.000 0.300 181 A C -1.137 176.333 177.584 -0.190 0.000 1.153 181 A CA -0.695 51.118 52.037 -0.374 0.000 0.764 181 A CB 0.982 19.329 19.000 -1.088 0.000 1.174 181 A HN 0.576 nan 8.150 nan 0.000 0.467 182 V N 0.483 120.357 119.914 -0.065 0.000 2.789 182 V HA 0.944 5.064 4.120 -0.000 0.000 0.311 182 V C -0.535 175.508 176.094 -0.086 0.000 1.073 182 V CA -0.817 61.413 62.300 -0.117 0.000 0.921 182 V CB 1.525 33.162 31.823 -0.310 0.000 1.009 182 V HN 1.152 nan 8.190 nan 0.000 0.426 183 R N 0.000 120.383 120.500 -0.195 0.000 2.786 183 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 183 R CA 0.000 55.885 56.100 -0.358 0.000 0.921 183 R CB 0.000 29.766 30.300 -0.890 0.000 0.687 183 R HN 0.000 nan 8.270 nan 0.000 0.535