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 1oyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE NAAKSELDKA IGGGGGGVIT KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD DATA SEQUENCE SLDAVRRAAL INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY DATA SEQUENCE NQTPNRAKRV ITTFRTGTWD AYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.713 176.300 -0.979 0.000 1.140 1 M CA 0.000 54.816 55.300 -0.806 0.000 0.988 1 M CB 0.000 31.918 32.600 -1.137 0.000 1.302 2 N N 2.806 120.934 118.700 -0.954 0.000 3.046 2 N HA 0.405 5.145 4.740 0.000 0.000 0.243 2 N C -0.032 175.210 175.510 -0.447 0.000 1.452 2 N CA -0.775 51.937 53.050 -0.563 0.000 0.882 2 N CB 0.322 38.719 38.487 -0.150 0.000 1.425 2 N HN 0.660 nan 8.380 nan 0.000 0.517 3 I N -0.293 120.159 120.570 -0.197 0.000 2.248 3 I HA -0.233 3.937 4.170 0.000 0.000 0.248 3 I C 0.739 176.706 176.117 -0.250 0.000 1.107 3 I CA 1.792 62.957 61.300 -0.226 0.000 1.373 3 I CB -0.285 37.551 38.000 -0.272 0.000 1.055 3 I HN 0.546 nan 8.210 nan 0.000 0.418 4 F N 1.565 121.511 119.950 -0.008 0.000 2.146 4 F HA -0.177 4.350 4.527 0.000 0.000 0.298 4 F C 2.584 178.401 175.800 0.027 0.000 1.096 4 F CA 1.497 59.584 58.000 0.145 0.000 1.275 4 F CB -0.744 38.361 39.000 0.176 0.000 1.008 4 F HN 0.136 nan 8.300 nan 0.000 0.480 5 E N -0.208 120.020 120.200 0.047 0.000 2.153 5 E HA -0.246 4.104 4.350 0.000 0.000 0.194 5 E C 2.189 178.692 176.600 -0.162 0.000 0.988 5 E CA 1.226 57.571 56.400 -0.092 0.000 0.811 5 E CB -0.326 29.259 29.700 -0.191 0.000 0.746 5 E HN 0.461 nan 8.360 nan 0.000 0.466 6 M N 0.680 120.111 119.600 -0.282 0.000 2.077 6 M HA -0.136 4.344 4.480 0.000 0.000 0.261 6 M C 2.084 178.296 176.300 -0.146 0.000 1.070 6 M CA 1.429 56.481 55.300 -0.414 0.000 1.125 6 M CB 0.078 32.351 32.600 -0.546 0.000 1.339 6 M HN 0.098 nan 8.290 nan 0.000 0.409 7 L N -0.478 120.684 121.223 -0.102 0.000 2.201 7 L HA -0.154 4.186 4.340 0.000 0.000 0.212 7 L C 2.646 179.437 176.870 -0.132 0.000 1.105 7 L CA 0.953 55.733 54.840 -0.100 0.000 0.775 7 L CB -0.575 41.429 42.059 -0.090 0.000 0.913 7 L HN 0.367 nan 8.230 nan 0.000 0.440 8 R N 0.021 120.433 120.500 -0.146 0.000 2.115 8 R HA -0.145 4.195 4.340 0.000 0.000 0.230 8 R C 2.173 178.416 176.300 -0.094 0.000 1.111 8 R CA 1.011 56.993 56.100 -0.197 0.000 0.976 8 R CB 0.090 30.275 30.300 -0.193 0.000 0.870 8 R HN 0.162 nan 8.270 nan 0.000 0.445 9 I N 1.646 122.204 120.570 -0.020 0.000 2.110 9 I HA -0.238 3.932 4.170 0.000 0.000 0.236 9 I C 1.693 177.842 176.117 0.054 0.000 1.068 9 I CA 1.504 62.833 61.300 0.050 0.000 1.333 9 I CB -1.094 37.027 38.000 0.202 0.000 1.054 9 I HN 0.118 nan 8.210 nan 0.000 0.402 10 D N 0.434 120.902 120.400 0.113 0.000 2.178 10 D HA -0.153 4.487 4.640 0.000 0.000 0.201 10 D C 2.021 178.357 176.300 0.061 0.000 0.980 10 D CA 1.015 55.080 54.000 0.109 0.000 0.842 10 D CB 0.070 40.980 40.800 0.183 0.000 0.948 10 D HN 0.427 nan 8.370 nan 0.000 0.472 11 E N -0.360 119.852 120.200 0.020 0.000 2.372 11 E HA 0.249 4.599 4.350 0.000 0.000 0.201 11 E C 1.362 177.936 176.600 -0.044 0.000 0.938 11 E CA 0.513 56.936 56.400 0.037 0.000 0.944 11 E CB 0.915 30.656 29.700 0.068 0.000 0.937 11 E HN 0.180 nan 8.360 nan 0.000 0.495 12 G N 1.725 110.473 108.800 -0.087 0.000 2.782 12 G HA2 -0.222 3.738 3.960 0.000 0.000 0.228 12 G HA3 -0.222 3.738 3.960 0.000 0.000 0.228 12 G C -0.932 173.877 174.900 -0.151 0.000 1.372 12 G CA -0.156 44.867 45.100 -0.128 0.000 0.862 12 G HN 0.160 nan 8.290 nan 0.000 0.547 13 L N 0.290 121.423 121.223 -0.149 0.000 2.492 13 L HA 0.728 5.068 4.340 0.000 0.000 0.258 13 L C 0.120 176.929 176.870 -0.101 0.000 1.028 13 L CA -0.588 54.179 54.840 -0.121 0.000 0.900 13 L CB 1.042 43.030 42.059 -0.119 0.000 1.191 13 L HN 0.650 nan 8.230 nan 0.000 0.459 14 R N 4.770 125.214 120.500 -0.093 0.000 2.295 14 R HA 0.455 4.795 4.340 0.000 0.000 0.324 14 R C 0.218 176.564 176.300 0.077 0.000 0.968 14 R CA -0.802 55.263 56.100 -0.058 0.000 0.837 14 R CB 1.462 31.614 30.300 -0.245 0.000 1.133 14 R HN 0.478 nan 8.270 nan 0.000 0.450 15 L N 1.493 122.750 121.223 0.056 0.000 2.591 15 L HA 0.172 4.513 4.340 0.000 0.000 0.228 15 L C 0.505 177.430 176.870 0.092 0.000 1.133 15 L CA 0.985 55.866 54.840 0.067 0.000 0.880 15 L CB -0.795 41.283 42.059 0.032 0.000 1.033 15 L HN 0.440 nan 8.230 nan 0.000 0.450 16 K N 0.798 121.273 120.400 0.125 0.000 2.324 16 K HA 0.347 4.667 4.320 0.000 0.000 0.253 16 K C -0.346 176.388 176.600 0.223 0.000 0.932 16 K CA -0.891 55.476 56.287 0.134 0.000 0.799 16 K CB 2.074 34.633 32.500 0.099 0.000 1.154 16 K HN -0.120 nan 8.250 nan 0.000 0.425 17 I N 5.222 125.897 120.570 0.174 0.000 2.996 17 I HA -0.202 3.969 4.170 0.000 0.000 0.311 17 I C 0.191 176.482 176.117 0.289 0.000 1.219 17 I CA 0.932 62.344 61.300 0.187 0.000 1.452 17 I CB -0.170 37.895 38.000 0.109 0.000 1.319 17 I HN 0.577 nan 8.210 nan 0.000 0.564 18 Y N 4.388 124.803 120.300 0.192 0.000 2.728 18 Y HA 0.705 5.256 4.550 0.000 0.000 0.330 18 Y C -1.359 174.612 175.900 0.118 0.000 1.234 18 Y CA -1.626 56.560 58.100 0.143 0.000 1.070 18 Y CB 1.011 39.522 38.460 0.085 0.000 1.300 18 Y HN 0.252 nan 8.280 nan 0.000 0.467 19 K N 1.540 121.995 120.400 0.092 0.000 2.270 19 K HA 0.297 4.617 4.320 0.000 0.000 0.255 19 K C -1.266 175.377 176.600 0.071 0.000 0.936 19 K CA -0.939 55.286 56.287 -0.103 0.000 0.809 19 K CB 1.625 34.007 32.500 -0.197 0.000 1.131 19 K HN 0.608 nan 8.250 nan 0.000 0.427 20 D N 0.865 121.249 120.400 -0.026 0.000 2.346 20 D HA -0.058 4.582 4.640 0.000 0.000 0.249 20 D C 1.315 177.614 176.300 -0.003 0.000 1.308 20 D CA 0.383 54.422 54.000 0.065 0.000 0.987 20 D CB 0.546 41.360 40.800 0.022 0.000 1.114 20 D HN 0.628 nan 8.370 nan 0.000 0.529 21 T N -2.836 111.724 114.554 0.011 0.000 3.163 21 T HA -0.017 4.333 4.350 0.000 0.000 0.260 21 T C 0.922 175.552 174.700 -0.116 0.000 1.156 21 T CA 0.649 62.732 62.100 -0.028 0.000 1.072 21 T CB -0.059 68.817 68.868 0.014 0.000 0.937 21 T HN 0.342 nan 8.240 nan 0.000 0.528 22 E N 0.160 120.215 120.200 -0.242 0.000 2.526 22 E HA 0.356 4.706 4.350 0.000 0.000 0.208 22 E C 1.419 177.607 176.600 -0.686 0.000 0.997 22 E CA 0.076 56.188 56.400 -0.479 0.000 0.961 22 E CB 0.520 29.815 29.700 -0.674 0.000 1.030 22 E HN 0.577 nan 8.360 nan 0.000 0.483 23 G N 1.258 109.796 108.800 -0.437 0.000 2.175 23 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 23 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 23 G C -0.169 174.547 174.900 -0.307 0.000 0.982 23 G CA -0.104 44.792 45.100 -0.339 0.000 0.641 23 G HN 0.148 nan 8.290 nan 0.000 0.527 24 Y N 0.392 120.588 120.300 -0.174 0.000 2.359 24 Y HA 0.544 5.094 4.550 0.000 0.000 0.330 24 Y C 0.975 176.724 175.900 -0.252 0.000 1.143 24 Y CA -1.731 56.258 58.100 -0.184 0.000 1.318 24 Y CB 0.012 38.426 38.460 -0.077 0.000 1.234 24 Y HN 0.181 nan 8.280 nan 0.000 0.522 25 Y N 1.573 121.921 120.300 0.079 0.000 2.632 25 Y HA 0.213 4.763 4.550 0.000 0.000 0.329 25 Y C 0.750 176.565 175.900 -0.142 0.000 1.174 25 Y CA 0.489 58.556 58.100 -0.056 0.000 1.469 25 Y CB 0.162 38.607 38.460 -0.025 0.000 1.242 25 Y HN 0.507 nan 8.280 nan 0.000 0.540 26 T N 4.718 119.138 114.554 -0.223 0.000 2.883 26 T HA 0.638 4.989 4.350 0.000 0.000 0.296 26 T C -1.308 173.109 174.700 -0.473 0.000 1.117 26 T CA -0.727 61.137 62.100 -0.394 0.000 1.006 26 T CB 2.039 70.544 68.868 -0.605 0.000 1.191 26 T HN 0.450 nan 8.240 nan 0.000 0.508 27 I N 0.135 120.680 120.570 -0.040 0.000 3.004 27 I HA 0.558 4.728 4.170 0.000 0.000 0.305 27 I C 0.548 176.888 176.117 0.372 0.000 1.312 27 I CA 0.420 61.862 61.300 0.237 0.000 0.992 27 I CB 1.404 39.503 38.000 0.165 0.000 1.282 27 I HN 0.928 nan 8.210 nan 0.000 0.449 28 G N 5.932 114.933 108.800 0.335 0.000 2.528 28 G HA2 -0.257 3.703 3.960 0.000 0.000 0.262 28 G HA3 -0.257 3.703 3.960 0.000 0.000 0.262 28 G C -0.006 175.033 174.900 0.231 0.000 1.200 28 G CA 0.190 45.423 45.100 0.222 0.000 0.951 28 G HN 0.662 nan 8.290 nan 0.000 0.566 29 I N 2.886 123.559 120.570 0.171 0.000 2.204 29 I HA 0.426 4.596 4.170 0.000 0.000 0.285 29 I C 1.472 177.809 176.117 0.367 0.000 1.112 29 I CA 0.867 62.213 61.300 0.077 0.000 1.502 29 I CB -0.417 37.329 38.000 -0.424 0.000 1.499 29 I HN 1.800 nan 8.210 nan 0.000 0.661 30 G N 2.652 111.730 108.800 0.463 0.000 2.256 30 G HA2 -0.320 3.640 3.960 0.000 0.000 0.272 30 G HA3 -0.320 3.640 3.960 0.000 0.000 0.272 30 G C -0.035 175.134 174.900 0.449 0.000 1.076 30 G CA -0.169 45.249 45.100 0.530 0.000 0.882 30 G HN 0.773 nan 8.290 nan 0.000 0.497 31 H N -0.261 118.970 119.070 0.267 0.000 2.641 31 H HA 0.559 5.115 4.556 0.000 0.000 0.295 31 H C 0.610 175.977 175.328 0.064 0.000 1.070 31 H CA -1.041 55.095 56.048 0.147 0.000 1.257 31 H CB 0.633 30.488 29.762 0.156 0.000 1.393 31 H HN 0.400 nan 8.280 nan 0.000 0.464 32 L N 5.800 126.864 121.223 -0.265 0.000 2.513 32 L HA 0.023 4.363 4.340 0.000 0.000 0.272 32 L C -0.239 176.511 176.870 -0.201 0.000 1.187 32 L CA 0.607 55.340 54.840 -0.178 0.000 0.895 32 L CB 0.105 42.086 42.059 -0.131 0.000 1.147 32 L HN 0.890 nan 8.230 nan 0.000 0.483 33 L N 3.123 124.326 121.223 -0.034 0.000 2.189 33 L HA 0.252 4.592 4.340 0.000 0.000 0.199 33 L C 0.860 177.726 176.870 -0.007 0.000 1.074 33 L CA 0.779 55.632 54.840 0.022 0.000 0.783 33 L CB -0.070 42.033 42.059 0.073 0.000 0.955 33 L HN 0.794 nan 8.230 nan 0.000 0.460 34 T N -1.931 112.626 114.554 0.006 0.000 2.827 34 T HA 0.212 4.562 4.350 0.000 0.000 0.328 34 T C -0.426 174.225 174.700 -0.082 0.000 1.598 34 T CA -0.633 61.446 62.100 -0.035 0.000 1.043 34 T CB 1.597 70.463 68.868 -0.004 0.000 1.447 34 T HN -0.003 nan 8.240 nan 0.000 0.491 35 K N 0.913 121.176 120.400 -0.228 0.000 2.379 35 K HA 0.263 4.583 4.320 0.000 0.000 0.194 35 K C 0.540 177.052 176.600 -0.147 0.000 1.031 35 K CA -0.073 55.924 56.287 -0.483 0.000 1.037 35 K CB 0.318 32.374 32.500 -0.740 0.000 0.824 35 K HN 0.372 nan 8.250 nan 0.000 0.516 36 S N 3.154 118.838 115.700 -0.027 0.000 2.537 36 S HA 0.046 4.516 4.470 0.000 0.000 0.286 36 S C -2.100 172.605 174.600 0.174 0.000 1.299 36 S CA -0.800 57.431 58.200 0.051 0.000 1.067 36 S CB 0.549 63.768 63.200 0.032 0.000 0.864 36 S HN 0.106 nan 8.310 nan 0.000 0.494 37 P HA 0.142 nan 4.420 nan 0.000 0.226 37 P C -0.705 176.748 177.300 0.255 0.000 1.758 37 P CA -0.013 63.223 63.100 0.226 0.000 0.896 37 P CB -0.376 31.405 31.700 0.134 0.000 1.784 38 S N 0.695 116.547 115.700 0.253 0.000 2.672 38 S HA 0.256 4.727 4.470 0.000 0.000 0.291 38 S C 0.531 175.018 174.600 -0.189 0.000 1.145 38 S CA -0.688 57.555 58.200 0.072 0.000 1.013 38 S CB 1.077 64.291 63.200 0.023 0.000 1.017 38 S HN -0.032 nan 8.310 nan 0.000 0.487 39 L N 4.932 125.959 121.223 -0.327 0.000 2.275 39 L HA 0.124 4.464 4.340 0.000 0.000 0.215 39 L C 1.754 178.423 176.870 -0.335 0.000 1.119 39 L CA 1.786 56.262 54.840 -0.607 0.000 0.790 39 L CB -0.794 41.060 42.059 -0.341 0.000 0.919 39 L HN 0.738 nan 8.230 nan 0.000 0.443 40 N N 0.174 118.765 118.700 -0.183 0.000 2.106 40 N HA -0.086 4.654 4.740 0.000 0.000 0.188 40 N C 1.849 177.297 175.510 -0.104 0.000 1.029 40 N CA 1.539 54.522 53.050 -0.112 0.000 0.848 40 N CB -0.375 38.074 38.487 -0.064 0.000 1.007 40 N HN 0.478 nan 8.380 nan 0.000 0.423 41 A N 1.151 123.912 122.820 -0.099 0.000 1.933 41 A HA 0.012 4.332 4.320 0.000 0.000 0.218 41 A C 2.373 179.908 177.584 -0.081 0.000 1.175 41 A CA 1.862 53.858 52.037 -0.068 0.000 0.628 41 A CB -0.741 18.235 19.000 -0.040 0.000 0.814 41 A HN 0.323 nan 8.150 nan 0.000 0.444 42 A N 0.053 122.780 122.820 -0.154 0.000 1.865 42 A HA -0.199 4.121 4.320 0.000 0.000 0.217 42 A C 2.136 179.664 177.584 -0.094 0.000 1.191 42 A CA 1.862 53.809 52.037 -0.150 0.000 0.623 42 A CB -0.525 18.246 19.000 -0.381 0.000 0.826 42 A HN 0.514 nan 8.150 nan 0.000 0.444 43 K N -0.381 119.949 120.400 -0.116 0.000 2.020 43 K HA -0.179 4.141 4.320 0.000 0.000 0.212 43 K C 2.504 179.080 176.600 -0.039 0.000 1.050 43 K CA 1.593 57.839 56.287 -0.067 0.000 0.929 43 K CB -0.463 31.995 32.500 -0.069 0.000 0.714 43 K HN 0.497 nan 8.250 nan 0.000 0.443 44 S N 1.166 116.840 115.700 -0.043 0.000 2.368 44 S HA -0.218 4.252 4.470 0.000 0.000 0.226 44 S C 1.897 176.489 174.600 -0.014 0.000 1.044 44 S CA 1.585 59.769 58.200 -0.027 0.000 1.062 44 S CB -0.165 63.016 63.200 -0.030 0.000 0.931 44 S HN 0.221 nan 8.310 nan 0.000 0.440 45 E N 0.547 120.739 120.200 -0.013 0.000 2.106 45 E HA -0.074 4.276 4.350 0.000 0.000 0.192 45 E C 2.079 178.695 176.600 0.026 0.000 0.984 45 E CA 0.826 57.231 56.400 0.008 0.000 0.806 45 E CB -0.625 29.082 29.700 0.013 0.000 0.750 45 E HN 0.509 nan 8.360 nan 0.000 0.458 46 L N 1.904 123.138 121.223 0.019 0.000 2.017 46 L HA -0.150 4.190 4.340 0.000 0.000 0.208 46 L C 0.884 177.760 176.870 0.010 0.000 1.073 46 L CA 1.928 56.782 54.840 0.024 0.000 0.745 46 L CB -0.592 41.477 42.059 0.017 0.000 0.894 46 L HN -0.120 nan 8.230 nan 0.000 0.432 47 D N -0.956 119.444 120.400 0.001 0.000 2.358 47 D HA -0.081 4.559 4.640 0.000 0.000 0.241 47 D C 1.761 178.061 176.300 0.000 0.000 1.094 47 D CA 0.591 54.590 54.000 -0.002 0.000 0.907 47 D CB 0.084 40.880 40.800 -0.007 0.000 0.893 47 D HN 0.389 nan 8.370 nan 0.000 0.528 48 K N -0.630 119.773 120.400 0.006 0.000 2.511 48 K HA 0.310 4.630 4.320 0.000 0.000 0.206 48 K C 1.453 178.062 176.600 0.014 0.000 1.333 48 K CA 0.171 56.464 56.287 0.008 0.000 0.957 48 K CB 0.535 33.040 32.500 0.009 0.000 1.172 48 K HN -0.040 nan 8.250 nan 0.000 0.547 49 A N 0.625 123.457 122.820 0.020 0.000 2.267 49 A HA 0.203 4.523 4.320 0.000 0.000 0.213 49 A C 1.534 179.107 177.584 -0.018 0.000 1.192 49 A CA 0.183 52.231 52.037 0.018 0.000 0.851 49 A CB -0.017 19.017 19.000 0.057 0.000 0.881 49 A HN 0.295 nan 8.150 nan 0.000 0.494 50 I N -0.217 120.345 120.570 -0.013 0.000 3.039 50 I HA 0.009 4.179 4.170 0.000 0.000 0.270 50 I C 2.224 178.335 176.117 -0.010 0.000 1.150 50 I CA 1.452 62.742 61.300 -0.018 0.000 1.448 50 I CB -1.092 36.900 38.000 -0.014 0.000 1.197 50 I HN 0.427 nan 8.210 nan 0.000 0.450 51 N N 0.773 119.470 118.700 -0.005 0.000 2.446 51 N HA 0.083 4.823 4.740 0.000 0.000 0.179 51 N C 1.905 177.414 175.510 -0.002 0.000 1.054 51 N CA 1.007 54.055 53.050 -0.003 0.000 0.905 51 N CB -0.385 38.101 38.487 -0.002 0.000 0.973 51 N HN 0.419 nan 8.380 nan 0.000 0.448 52 A N 0.693 123.513 122.820 -0.001 0.000 1.940 52 A HA 0.254 4.574 4.320 0.000 0.000 0.219 52 A C 2.756 180.340 177.584 0.001 0.000 1.176 52 A CA 2.019 54.057 52.037 0.002 0.000 0.631 52 A CB -0.862 18.142 19.000 0.007 0.000 0.814 52 A HN 0.896 nan 8.150 nan 0.000 0.446 53 A N -0.945 121.874 122.820 -0.001 0.000 1.883 53 A HA 0.140 4.460 4.320 0.000 0.000 0.217 53 A C 2.025 179.608 177.584 -0.000 0.000 1.186 53 A CA 2.537 54.574 52.037 -0.000 0.000 0.624 53 A CB -0.535 18.463 19.000 -0.003 0.000 0.822 53 A HN 0.957 nan 8.150 nan 0.000 0.444 54 K N -0.846 119.553 120.400 -0.001 0.000 2.792 54 K HA 0.711 5.031 4.320 0.000 0.000 0.207 54 K C 1.351 177.951 176.600 -0.001 0.000 1.103 54 K CA 1.203 57.490 56.287 -0.001 0.000 1.048 54 K CB -1.145 31.355 32.500 -0.001 0.000 0.777 54 K HN 0.757 nan 8.250 nan 0.000 0.468 55 S N 1.072 116.771 115.700 -0.001 0.000 2.414 55 S HA -0.111 4.359 4.470 0.000 0.000 0.225 55 S C 2.251 176.851 174.600 -0.001 0.000 1.041 55 S CA 2.665 60.864 58.200 -0.001 0.000 1.114 55 S CB -0.322 62.878 63.200 0.000 0.000 1.064 55 S HN 0.950 nan 8.310 nan 0.000 0.420 56 E N 0.126 120.326 120.200 -0.000 0.000 2.162 56 E HA 0.471 4.821 4.350 0.000 0.000 0.193 56 E C 2.570 179.170 176.600 -0.000 0.000 0.953 56 E CA 1.308 57.707 56.400 -0.000 0.000 0.849 56 E CB -1.701 27.999 29.700 -0.000 0.000 0.810 56 E HN 1.301 nan 8.360 nan 0.000 0.470 57 L N 0.575 121.798 121.223 -0.000 0.000 2.085 57 L HA 0.142 4.482 4.340 0.000 0.000 0.218 57 L C 1.820 178.690 176.870 -0.001 0.000 1.080 57 L CA 3.797 58.637 54.840 -0.000 0.000 0.776 57 L CB -1.921 40.138 42.059 -0.000 0.000 0.891 57 L HN 0.854 nan 8.230 nan 0.000 0.437 58 D N -2.887 117.513 120.400 -0.001 0.000 2.781 58 D HA 0.719 5.359 4.640 0.000 0.000 0.295 58 D C 0.573 176.872 176.300 -0.001 0.000 1.143 58 D CA 0.449 54.448 54.000 -0.001 0.000 1.076 58 D CB 0.339 41.139 40.800 -0.001 0.000 1.444 58 D HN 1.201 nan 8.370 nan 0.000 0.567 59 K N -1.295 119.105 120.400 -0.001 0.000 2.414 59 K HA 0.532 4.852 4.320 0.000 0.000 0.266 59 K C 1.200 177.799 176.600 -0.001 0.000 0.976 59 K CA 0.727 57.014 56.287 -0.001 0.000 0.884 59 K CB -0.918 31.581 32.500 -0.001 0.000 0.959 59 K HN 1.901 nan 8.250 nan 0.000 0.531 60 A N -0.973 121.846 122.820 -0.002 0.000 2.275 60 A HA 0.567 4.887 4.320 0.000 0.000 0.276 60 A C 1.609 179.192 177.584 -0.002 0.000 1.232 60 A CA 1.786 53.822 52.037 -0.002 0.000 0.814 60 A CB -0.244 18.755 19.000 -0.002 0.000 1.145 60 A HN 2.203 nan 8.150 nan 0.000 0.508 61 I N -4.158 116.411 120.570 -0.002 0.000 5.183 61 I HA 0.564 4.734 4.170 0.000 0.000 0.343 61 I C 1.195 177.311 176.117 -0.002 0.000 1.230 61 I CA 1.407 62.706 61.300 -0.002 0.000 1.473 61 I CB -0.350 37.648 38.000 -0.002 0.000 1.569 61 I HN 1.642 nan 8.210 nan 0.000 0.544 62 G N -0.561 108.238 108.800 -0.002 0.000 3.768 62 G HA2 0.521 4.481 3.960 0.000 0.000 0.109 62 G HA3 0.521 4.481 3.960 0.000 0.000 0.109 62 G C 1.337 176.236 174.900 -0.003 0.000 1.126 62 G CA 1.021 46.120 45.100 -0.002 0.000 1.143 62 G HN 2.119 nan 8.290 nan 0.000 0.407 63 G N 0.297 109.095 108.800 -0.003 0.000 2.502 63 G HA2 0.484 4.444 3.960 0.000 0.000 0.273 63 G HA3 0.484 4.444 3.960 0.000 0.000 0.273 63 G C 0.437 175.334 174.900 -0.004 0.000 1.021 63 G CA 0.909 46.007 45.100 -0.004 0.000 1.333 63 G HN 2.063 nan 8.290 nan 0.000 0.508 64 G N -0.585 108.212 108.800 -0.005 0.000 2.635 64 G HA2 0.655 4.616 3.960 0.000 0.000 0.295 64 G HA3 0.655 4.616 3.960 0.000 0.000 0.295 64 G C 0.296 175.192 174.900 -0.007 0.000 1.359 64 G CA 0.234 45.330 45.100 -0.006 0.000 1.232 64 G HN 1.551 nan 8.290 nan 0.000 0.597 65 G N 0.582 109.376 108.800 -0.010 0.000 2.789 65 G HA2 0.424 4.384 3.960 0.000 0.000 0.281 65 G HA3 0.424 4.384 3.960 0.000 0.000 0.281 65 G C 1.108 176.000 174.900 -0.013 0.000 0.708 65 G CA 0.690 45.781 45.100 -0.015 0.000 2.067 65 G HN 1.034 nan 8.290 nan 0.000 0.554 66 G N 0.870 109.665 108.800 -0.008 0.000 2.417 66 G HA2 0.345 4.305 3.960 0.000 0.000 0.212 66 G HA3 0.345 4.305 3.960 0.000 0.000 0.212 66 G C 1.372 176.271 174.900 -0.001 0.000 1.187 66 G CA 0.593 45.691 45.100 -0.003 0.000 0.804 66 G HN 1.645 nan 8.290 nan 0.000 0.534 67 G N -1.587 107.213 108.800 0.000 0.000 2.176 67 G HA2 -0.172 3.788 3.960 0.000 0.000 0.232 67 G HA3 -0.172 3.788 3.960 0.000 0.000 0.232 67 G C 0.197 175.114 174.900 0.028 0.000 0.986 67 G CA 0.308 45.412 45.100 0.006 0.000 0.643 67 G HN 0.872 nan 8.290 nan 0.000 0.522 68 V N 0.383 120.312 119.914 0.024 0.000 2.966 68 V HA 0.898 5.018 4.120 0.000 0.000 0.317 68 V C -0.082 176.030 176.094 0.029 0.000 1.070 68 V CA -0.634 61.685 62.300 0.032 0.000 1.008 68 V CB 1.777 33.615 31.823 0.025 0.000 1.070 68 V HN 0.334 nan 8.190 nan 0.000 0.457 69 I N 1.456 122.046 120.570 0.033 0.000 2.969 69 I HA 0.439 4.609 4.170 0.000 0.000 0.307 69 I C 0.008 176.137 176.117 0.020 0.000 1.149 69 I CA 0.019 61.334 61.300 0.026 0.000 1.008 69 I CB 2.566 40.586 38.000 0.034 0.000 1.232 69 I HN 0.578 nan 8.210 nan 0.000 0.435 70 T N 4.940 119.501 114.554 0.012 0.000 2.817 70 T HA 0.228 4.578 4.350 0.000 0.000 0.293 70 T C 1.254 175.959 174.700 0.008 0.000 0.964 70 T CA -0.400 61.705 62.100 0.008 0.000 1.085 70 T CB 0.784 69.654 68.868 0.003 0.000 0.921 70 T HN 0.495 nan 8.240 nan 0.000 0.502 71 K N 2.409 122.811 120.400 0.004 0.000 2.059 71 K HA -0.206 4.114 4.320 0.000 0.000 0.212 71 K C 1.578 178.181 176.600 0.005 0.000 1.050 71 K CA 1.680 57.967 56.287 0.000 0.000 0.927 71 K CB -0.045 32.449 32.500 -0.009 0.000 0.714 71 K HN 0.566 nan 8.250 nan 0.000 0.447 72 D N 0.922 121.323 120.400 0.002 0.000 2.123 72 D HA -0.167 4.473 4.640 0.000 0.000 0.196 72 D C 1.920 178.227 176.300 0.012 0.000 0.992 72 D CA 1.272 55.274 54.000 0.004 0.000 0.833 72 D CB -0.030 40.769 40.800 -0.002 0.000 0.954 72 D HN 0.357 nan 8.370 nan 0.000 0.455 73 E N 0.730 120.935 120.200 0.009 0.000 2.058 73 E HA -0.155 4.195 4.350 0.000 0.000 0.194 73 E C 2.175 178.783 176.600 0.014 0.000 0.997 73 E CA 0.985 57.388 56.400 0.005 0.000 0.801 73 E CB -0.066 29.634 29.700 -0.001 0.000 0.746 73 E HN 0.179 nan 8.360 nan 0.000 0.450 74 A N 1.240 124.076 122.820 0.027 0.000 1.902 74 A HA -0.274 4.046 4.320 0.000 0.000 0.217 74 A C 2.030 179.680 177.584 0.109 0.000 1.181 74 A CA 1.782 53.852 52.037 0.054 0.000 0.623 74 A CB -0.498 18.530 19.000 0.046 0.000 0.818 74 A HN 0.207 nan 8.150 nan 0.000 0.443 75 E N -0.126 120.127 120.200 0.090 0.000 2.049 75 E HA -0.244 4.107 4.350 0.000 0.000 0.198 75 E C 2.078 178.776 176.600 0.163 0.000 1.007 75 E CA 1.851 58.335 56.400 0.140 0.000 0.809 75 E CB -0.128 29.609 29.700 0.060 0.000 0.749 75 E HN 0.596 nan 8.360 nan 0.000 0.450 76 K N 0.152 120.601 120.400 0.083 0.000 1.987 76 K HA -0.211 4.109 4.320 0.000 0.000 0.216 76 K C 2.209 178.856 176.600 0.079 0.000 1.051 76 K CA 1.881 58.202 56.287 0.057 0.000 0.942 76 K CB -0.359 32.153 32.500 0.019 0.000 0.722 76 K HN 0.164 nan 8.250 nan 0.000 0.444 77 L N 0.152 121.404 121.223 0.050 0.000 2.051 77 L HA -0.229 4.112 4.340 0.000 0.000 0.214 77 L C 2.558 179.562 176.870 0.223 0.000 1.076 77 L CA 1.311 56.164 54.840 0.023 0.000 0.758 77 L CB -0.638 41.289 42.059 -0.221 0.000 0.890 77 L HN 0.232 nan 8.230 nan 0.000 0.433 78 F N 1.271 121.305 119.950 0.141 0.000 2.171 78 F HA -0.198 4.329 4.527 0.000 0.000 0.300 78 F C 2.101 178.078 175.800 0.294 0.000 1.090 78 F CA 1.758 59.915 58.000 0.262 0.000 1.293 78 F CB -0.530 38.602 39.000 0.220 0.000 1.013 78 F HN 0.089 nan 8.300 nan 0.000 0.486 79 N N -0.576 118.187 118.700 0.105 0.000 2.270 79 N HA -0.145 4.595 4.740 0.000 0.000 0.181 79 N C 1.714 177.244 175.510 0.034 0.000 1.016 79 N CA 1.120 54.182 53.050 0.020 0.000 0.870 79 N CB -0.065 38.439 38.487 0.029 0.000 0.979 79 N HN 0.449 nan 8.380 nan 0.000 0.431 80 Q N 0.211 120.048 119.800 0.061 0.000 2.049 80 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 80 Q C 1.019 177.045 176.000 0.043 0.000 0.971 80 Q CA 0.925 56.760 55.803 0.052 0.000 0.833 80 Q CB 0.112 28.888 28.738 0.063 0.000 0.896 80 Q HN 0.349 nan 8.270 nan 0.000 0.434 81 D N 0.411 120.858 120.400 0.078 0.000 2.092 81 D HA -0.154 4.487 4.640 0.000 0.000 0.193 81 D C 2.055 178.349 176.300 -0.010 0.000 0.994 81 D CA 1.263 55.255 54.000 -0.013 0.000 0.828 81 D CB -0.342 40.446 40.800 -0.019 0.000 0.963 81 D HN 0.046 nan 8.370 nan 0.000 0.450 82 V N 1.567 121.549 119.914 0.113 0.000 2.332 82 V HA -0.225 3.895 4.120 0.000 0.000 0.248 82 V C 2.242 178.344 176.094 0.013 0.000 1.055 82 V CA 1.948 64.302 62.300 0.090 0.000 1.038 82 V CB -0.527 31.198 31.823 -0.165 0.000 0.651 82 V HN 0.259 nan 8.190 nan 0.000 0.450 83 D N 0.384 120.787 120.400 0.005 0.000 2.117 83 D HA -0.183 4.457 4.640 0.000 0.000 0.197 83 D C 2.150 178.441 176.300 -0.015 0.000 0.987 83 D CA 1.634 55.635 54.000 0.002 0.000 0.829 83 D CB 0.212 41.022 40.800 0.017 0.000 0.961 83 D HN 0.410 nan 8.370 nan 0.000 0.460 84 A N 1.320 124.127 122.820 -0.021 0.000 1.865 84 A HA -0.066 4.254 4.320 0.000 0.000 0.217 84 A C 2.521 180.074 177.584 -0.052 0.000 1.191 84 A CA 2.551 54.565 52.037 -0.040 0.000 0.623 84 A CB -1.028 17.938 19.000 -0.057 0.000 0.826 84 A HN 0.363 nan 8.150 nan 0.000 0.444 85 A N -0.698 122.094 122.820 -0.048 0.000 1.908 85 A HA -0.017 4.303 4.320 0.000 0.000 0.218 85 A C 2.245 179.788 177.584 -0.069 0.000 1.181 85 A CA 1.885 53.900 52.037 -0.036 0.000 0.627 85 A CB -0.960 18.069 19.000 0.049 0.000 0.818 85 A HN 0.419 nan 8.150 nan 0.000 0.445 86 V N -0.277 119.592 119.914 -0.075 0.000 2.295 86 V HA -0.259 3.861 4.120 0.000 0.000 0.246 86 V C 2.598 178.604 176.094 -0.146 0.000 1.049 86 V CA 2.318 64.532 62.300 -0.144 0.000 1.024 86 V CB -0.772 30.991 31.823 -0.099 0.000 0.648 86 V HN 0.529 nan 8.190 nan 0.000 0.447 87 R N 0.138 120.588 120.500 -0.083 0.000 2.189 87 R HA -0.046 4.294 4.340 0.000 0.000 0.223 87 R C 2.339 178.599 176.300 -0.067 0.000 1.092 87 R CA 1.133 57.195 56.100 -0.063 0.000 0.989 87 R CB -0.614 29.665 30.300 -0.036 0.000 0.876 87 R HN 0.596 nan 8.270 nan 0.000 0.457 88 G N 0.495 109.250 108.800 -0.075 0.000 2.403 88 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 88 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 88 G C 1.360 176.214 174.900 -0.077 0.000 1.154 88 G CA 0.286 45.346 45.100 -0.065 0.000 0.784 88 G HN 0.135 nan 8.290 nan 0.000 0.538 89 I N 0.506 121.001 120.570 -0.126 0.000 2.090 89 I HA -0.136 4.034 4.170 0.000 0.000 0.236 89 I C 2.718 178.763 176.117 -0.120 0.000 1.064 89 I CA 0.838 62.040 61.300 -0.164 0.000 1.324 89 I CB -0.282 37.497 38.000 -0.368 0.000 1.044 89 I HN 0.095 nan 8.210 nan 0.000 0.399 90 L N 0.303 121.446 121.223 -0.134 0.000 2.089 90 L HA -0.267 4.073 4.340 0.000 0.000 0.213 90 L C 2.657 179.517 176.870 -0.018 0.000 1.079 90 L CA 1.434 56.246 54.840 -0.047 0.000 0.758 90 L CB -0.786 41.255 42.059 -0.030 0.000 0.891 90 L HN 0.328 nan 8.230 nan 0.000 0.433 91 R N 0.576 121.059 120.500 -0.029 0.000 2.275 91 R HA -0.040 4.300 4.340 0.000 0.000 0.199 91 R C 0.611 176.901 176.300 -0.016 0.000 0.989 91 R CA 0.162 56.250 56.100 -0.019 0.000 1.016 91 R CB -0.073 30.212 30.300 -0.024 0.000 0.918 91 R HN 0.301 nan 8.270 nan 0.000 0.473 92 N N 0.606 119.294 118.700 -0.019 0.000 2.419 92 N HA 0.071 4.811 4.740 0.000 0.000 0.264 92 N C 0.453 175.964 175.510 0.000 0.000 1.031 92 N CA 0.396 53.438 53.050 -0.013 0.000 0.951 92 N CB 1.806 40.282 38.487 -0.018 0.000 1.101 92 N HN 0.137 nan 8.380 nan 0.000 0.488 93 A N 5.104 127.924 122.820 0.000 0.000 1.917 93 A HA -0.186 4.134 4.320 0.000 0.000 0.219 93 A C 1.949 179.541 177.584 0.013 0.000 1.182 93 A CA 1.560 53.601 52.037 0.007 0.000 0.633 93 A CB -0.184 18.818 19.000 0.002 0.000 0.819 93 A HN 0.806 nan 8.150 nan 0.000 0.448 94 K N -0.826 119.580 120.400 0.010 0.000 2.167 94 K HA 0.148 4.468 4.320 0.000 0.000 0.203 94 K C 1.739 178.358 176.600 0.032 0.000 1.052 94 K CA 0.977 57.274 56.287 0.016 0.000 0.956 94 K CB -0.186 32.319 32.500 0.009 0.000 0.735 94 K HN 0.471 nan 8.250 nan 0.000 0.451 95 L N 0.746 121.989 121.223 0.033 0.000 2.209 95 L HA -0.033 4.307 4.340 0.000 0.000 0.207 95 L C 2.476 179.402 176.870 0.092 0.000 1.094 95 L CA 0.521 55.393 54.840 0.054 0.000 0.790 95 L CB -0.282 41.790 42.059 0.021 0.000 0.932 95 L HN 0.042 nan 8.230 nan 0.000 0.447 96 K N 0.989 121.432 120.400 0.072 0.000 2.001 96 K HA -0.178 4.142 4.320 0.000 0.000 0.214 96 K C -0.445 176.242 176.600 0.144 0.000 1.050 96 K CA 1.963 58.314 56.287 0.106 0.000 0.934 96 K CB -1.170 31.368 32.500 0.064 0.000 0.718 96 K HN 0.175 nan 8.250 nan 0.000 0.443 97 P HA -0.072 nan 4.420 nan 0.000 0.217 97 P C 1.727 179.080 177.300 0.087 0.000 1.150 97 P CA 0.903 64.049 63.100 0.076 0.000 0.832 97 P CB -0.078 31.649 31.700 0.046 0.000 0.787 98 V N -1.055 118.920 119.914 0.101 0.000 2.343 98 V HA -0.254 3.866 4.120 0.000 0.000 0.247 98 V C 2.489 178.678 176.094 0.159 0.000 1.051 98 V CA 1.666 64.030 62.300 0.107 0.000 1.036 98 V CB -1.521 30.356 31.823 0.090 0.000 0.654 98 V HN -0.011 nan 8.190 nan 0.000 0.451 99 Y N 1.476 121.815 120.300 0.064 0.000 2.145 99 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 99 Y C 2.379 178.316 175.900 0.061 0.000 1.145 99 Y CA 1.938 60.081 58.100 0.071 0.000 1.148 99 Y CB -0.403 38.090 38.460 0.056 0.000 0.981 99 Y HN 0.295 nan 8.280 nan 0.000 0.507 100 D N -0.866 119.573 120.400 0.065 0.000 2.144 100 D HA -0.169 4.471 4.640 0.000 0.000 0.199 100 D C 2.390 178.663 176.300 -0.046 0.000 0.984 100 D CA 1.698 55.691 54.000 -0.013 0.000 0.834 100 D CB -0.415 40.419 40.800 0.057 0.000 0.955 100 D HN 0.479 nan 8.370 nan 0.000 0.465 101 S N -0.628 115.071 115.700 -0.002 0.000 2.496 101 S HA 0.024 4.494 4.470 0.000 0.000 0.224 101 S C 1.088 175.704 174.600 0.027 0.000 0.996 101 S CA -0.185 58.025 58.200 0.016 0.000 0.927 101 S CB -0.125 63.100 63.200 0.041 0.000 0.774 101 S HN 0.080 nan 8.310 nan 0.000 0.524 102 L N 2.906 124.123 121.223 -0.010 0.000 2.466 102 L HA 0.301 4.641 4.340 0.000 0.000 0.257 102 L C 0.581 177.400 176.870 -0.085 0.000 1.189 102 L CA -0.650 54.194 54.840 0.008 0.000 0.813 102 L CB 0.325 42.397 42.059 0.020 0.000 1.118 102 L HN 0.440 nan 8.230 nan 0.000 0.471 103 D N 0.861 121.213 120.400 -0.080 0.000 2.348 103 D HA 0.159 4.799 4.640 0.000 0.000 0.249 103 D C 0.714 176.918 176.300 -0.161 0.000 1.110 103 D CA -0.174 53.755 54.000 -0.119 0.000 0.967 103 D CB 1.539 42.260 40.800 -0.132 0.000 1.139 103 D HN 0.564 nan 8.370 nan 0.000 0.466 104 A N 1.098 123.836 122.820 -0.136 0.000 1.927 104 A HA -0.177 4.143 4.320 0.000 0.000 0.220 104 A C 2.268 179.758 177.584 -0.156 0.000 1.185 104 A CA 2.041 54.012 52.037 -0.111 0.000 0.639 104 A CB -0.940 18.034 19.000 -0.043 0.000 0.820 104 A HN 0.462 nan 8.150 nan 0.000 0.451 105 V N -0.323 119.421 119.914 -0.283 0.000 2.379 105 V HA -0.214 3.906 4.120 0.000 0.000 0.245 105 V C 2.526 178.309 176.094 -0.518 0.000 1.044 105 V CA 2.046 64.005 62.300 -0.569 0.000 1.036 105 V CB -0.832 30.492 31.823 -0.832 0.000 0.664 105 V HN 0.532 nan 8.190 nan 0.000 0.453 106 R N -0.078 120.197 120.500 -0.376 0.000 2.148 106 R HA -0.048 4.292 4.340 0.000 0.000 0.227 106 R C 2.488 178.706 176.300 -0.136 0.000 1.103 106 R CA 0.885 56.809 56.100 -0.294 0.000 0.983 106 R CB -0.320 29.917 30.300 -0.105 0.000 0.874 106 R HN 0.495 nan 8.270 nan 0.000 0.451 107 R N 0.552 120.997 120.500 -0.092 0.000 2.091 107 R HA -0.092 4.249 4.340 0.000 0.000 0.238 107 R C 2.207 178.597 176.300 0.151 0.000 1.136 107 R CA 1.560 57.698 56.100 0.063 0.000 0.959 107 R CB -0.326 29.911 30.300 -0.104 0.000 0.856 107 R HN 0.191 nan 8.270 nan 0.000 0.437 108 A N 0.834 123.649 122.820 -0.007 0.000 2.119 108 A HA 0.075 4.396 4.320 0.000 0.000 0.216 108 A C 2.231 179.764 177.584 -0.085 0.000 1.152 108 A CA 1.157 53.191 52.037 -0.004 0.000 0.708 108 A CB -0.232 18.807 19.000 0.064 0.000 0.805 108 A HN 0.371 nan 8.150 nan 0.000 0.460 109 A N -0.350 122.310 122.820 -0.267 0.000 1.897 109 A HA 0.036 4.356 4.320 0.000 0.000 0.215 109 A C 2.033 179.523 177.584 -0.156 0.000 1.181 109 A CA 1.524 53.291 52.037 -0.448 0.000 0.620 109 A CB -0.509 17.753 19.000 -1.230 0.000 0.821 109 A HN 0.514 nan 8.150 nan 0.000 0.443 110 L N 0.356 121.630 121.223 0.085 0.000 2.017 110 L HA -0.156 4.184 4.340 0.000 0.000 0.208 110 L C 2.249 179.208 176.870 0.148 0.000 1.073 110 L CA 1.657 56.679 54.840 0.304 0.000 0.745 110 L CB -0.428 41.888 42.059 0.429 0.000 0.894 110 L HN 0.387 nan 8.230 nan 0.000 0.432 111 I N -0.306 120.324 120.570 0.100 0.000 2.118 111 I HA -0.394 3.776 4.170 0.000 0.000 0.241 111 I C 2.349 178.528 176.117 0.103 0.000 1.070 111 I CA 2.128 63.460 61.300 0.052 0.000 1.327 111 I CB -1.512 36.496 38.000 0.013 0.000 1.034 111 I HN 0.512 nan 8.210 nan 0.000 0.405 112 N N 0.701 119.441 118.700 0.067 0.000 2.037 112 N HA -0.240 4.500 4.740 0.000 0.000 0.196 112 N C 2.044 177.659 175.510 0.173 0.000 1.034 112 N CA 1.830 54.933 53.050 0.088 0.000 0.861 112 N CB -0.040 38.484 38.487 0.061 0.000 1.039 112 N HN 0.219 nan 8.380 nan 0.000 0.427 113 M N -0.265 119.408 119.600 0.122 0.000 2.086 113 M HA -0.141 4.339 4.480 0.000 0.000 0.261 113 M C 2.109 178.452 176.300 0.071 0.000 1.067 113 M CA 1.096 56.416 55.300 0.034 0.000 1.116 113 M CB -0.175 32.361 32.600 -0.107 0.000 1.348 113 M HN 0.087 nan 8.290 nan 0.000 0.407 114 V N -0.056 119.913 119.914 0.092 0.000 2.392 114 V HA -0.273 3.847 4.120 0.000 0.000 0.249 114 V C 2.141 178.304 176.094 0.116 0.000 1.059 114 V CA 1.813 64.157 62.300 0.073 0.000 1.051 114 V CB -0.902 30.940 31.823 0.032 0.000 0.658 114 V HN 0.372 nan 8.190 nan 0.000 0.455 115 F N 0.476 120.443 119.950 0.029 0.000 2.293 115 F HA -0.133 4.394 4.527 0.000 0.000 0.300 115 F C 2.411 178.266 175.800 0.092 0.000 1.086 115 F CA 2.053 60.089 58.000 0.060 0.000 1.375 115 F CB -0.132 38.916 39.000 0.081 0.000 1.045 115 F HN 0.159 nan 8.300 nan 0.000 0.516 116 Q N -0.107 119.924 119.800 0.384 0.000 2.165 116 Q HA -0.063 4.277 4.340 0.000 0.000 0.197 116 Q C 1.814 177.923 176.000 0.181 0.000 0.952 116 Q CA 1.514 57.510 55.803 0.322 0.000 0.848 116 Q CB 0.044 28.989 28.738 0.346 0.000 0.931 116 Q HN 0.555 nan 8.270 nan 0.000 0.470 117 M N -2.298 117.368 119.600 0.109 0.000 2.306 117 M HA 0.432 4.913 4.480 0.000 0.000 0.292 117 M C 0.351 176.664 176.300 0.022 0.000 1.018 117 M CA 0.409 55.750 55.300 0.070 0.000 1.007 117 M CB 1.552 34.188 32.600 0.060 0.000 1.510 117 M HN 0.108 nan 8.290 nan 0.000 0.537 118 G N 1.912 110.716 108.800 0.008 0.000 2.699 118 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 118 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 118 G C -0.087 174.799 174.900 -0.022 0.000 1.301 118 G CA 0.044 45.131 45.100 -0.021 0.000 0.816 118 G HN 0.514 nan 8.290 nan 0.000 0.595 119 E N -0.581 119.600 120.200 -0.032 0.000 2.023 119 E HA -0.164 4.186 4.350 0.000 0.000 0.196 119 E C 2.511 179.089 176.600 -0.037 0.000 1.003 119 E CA 2.217 58.597 56.400 -0.033 0.000 0.809 119 E CB -0.240 29.437 29.700 -0.039 0.000 0.755 119 E HN 0.607 nan 8.360 nan 0.000 0.449 120 T N -0.129 114.397 114.554 -0.046 0.000 2.746 120 T HA -0.093 4.257 4.350 0.000 0.000 0.267 120 T C 1.696 176.339 174.700 -0.095 0.000 1.039 120 T CA 1.118 63.181 62.100 -0.061 0.000 1.142 120 T CB -0.603 68.232 68.868 -0.055 0.000 0.866 120 T HN 0.422 nan 8.240 nan 0.000 0.444 121 G N 1.017 109.764 108.800 -0.089 0.000 2.440 121 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 121 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 121 G C 1.643 176.414 174.900 -0.214 0.000 1.154 121 G CA 1.069 46.088 45.100 -0.136 0.000 0.767 121 G HN 0.463 nan 8.290 nan 0.000 0.552 122 V N 1.180 121.053 119.914 -0.069 0.000 2.407 122 V HA 0.056 4.176 4.120 0.000 0.000 0.245 122 V C 3.218 179.345 176.094 0.055 0.000 1.041 122 V CA 1.535 63.886 62.300 0.085 0.000 1.040 122 V CB -0.638 31.244 31.823 0.098 0.000 0.671 122 V HN 0.437 nan 8.190 nan 0.000 0.455 123 A N 0.833 123.638 122.820 -0.024 0.000 2.131 123 A HA -0.064 4.256 4.320 0.000 0.000 0.220 123 A C 2.189 179.732 177.584 -0.068 0.000 1.158 123 A CA 1.594 53.618 52.037 -0.022 0.000 0.665 123 A CB -0.856 18.126 19.000 -0.030 0.000 0.795 123 A HN 0.558 nan 8.150 nan 0.000 0.460 124 G N -1.992 106.689 108.800 -0.200 0.000 2.848 124 G HA2 0.169 4.129 3.960 0.000 0.000 0.208 124 G HA3 0.169 4.129 3.960 0.000 0.000 0.208 124 G C 0.220 174.964 174.900 -0.260 0.000 1.152 124 G CA -0.120 44.827 45.100 -0.255 0.000 0.789 124 G HN 0.350 nan 8.290 nan 0.000 0.531 125 F N 2.292 122.226 119.950 -0.027 0.000 2.669 125 F HA 0.239 4.766 4.527 0.000 0.000 0.353 125 F C 1.950 177.731 175.800 -0.031 0.000 1.192 125 F CA -0.674 57.310 58.000 -0.026 0.000 1.317 125 F CB -0.558 38.413 39.000 -0.049 0.000 1.652 125 F HN -0.077 nan 8.300 nan 0.000 0.608 126 T N -0.598 114.021 114.554 0.110 0.000 2.592 126 T HA -0.334 4.016 4.350 0.000 0.000 0.267 126 T C 2.038 176.767 174.700 0.049 0.000 1.060 126 T CA 2.188 64.322 62.100 0.056 0.000 1.167 126 T CB -0.301 68.584 68.868 0.029 0.000 0.863 126 T HN 0.508 nan 8.240 nan 0.000 0.431 127 N N 0.181 118.917 118.700 0.059 0.000 2.051 127 N HA -0.088 4.652 4.740 0.000 0.000 0.192 127 N C 2.298 177.807 175.510 -0.000 0.000 1.049 127 N CA 1.326 54.392 53.050 0.026 0.000 0.845 127 N CB -0.131 38.375 38.487 0.032 0.000 1.031 127 N HN 0.206 nan 8.380 nan 0.000 0.425 128 S N 1.397 117.102 115.700 0.007 0.000 2.381 128 S HA -0.188 4.282 4.470 0.000 0.000 0.230 128 S C 2.036 176.575 174.600 -0.101 0.000 1.052 128 S CA 1.107 59.264 58.200 -0.070 0.000 1.068 128 S CB -0.549 62.574 63.200 -0.129 0.000 0.918 128 S HN 0.244 nan 8.310 nan 0.000 0.448 129 L N 0.773 121.972 121.223 -0.042 0.000 1.989 129 L HA -0.150 4.190 4.340 0.000 0.000 0.211 129 L C 2.815 179.656 176.870 -0.048 0.000 1.071 129 L CA 1.628 56.444 54.840 -0.041 0.000 0.749 129 L CB -0.496 41.574 42.059 0.018 0.000 0.890 129 L HN 0.268 nan 8.230 nan 0.000 0.431 130 R N 0.171 120.649 120.500 -0.037 0.000 2.105 130 R HA -0.185 4.155 4.340 0.000 0.000 0.239 130 R C 2.279 178.527 176.300 -0.087 0.000 1.135 130 R CA 1.585 57.656 56.100 -0.049 0.000 0.967 130 R CB -0.127 30.151 30.300 -0.036 0.000 0.861 130 R HN 0.347 nan 8.270 nan 0.000 0.442 131 M N 0.174 119.713 119.600 -0.102 0.000 2.200 131 M HA -0.122 4.358 4.480 0.000 0.000 0.265 131 M C 2.205 178.369 176.300 -0.226 0.000 1.066 131 M CA 1.345 56.553 55.300 -0.154 0.000 1.127 131 M CB -0.180 32.345 32.600 -0.125 0.000 1.379 131 M HN 0.150 nan 8.290 nan 0.000 0.420 132 L N -0.007 121.118 121.223 -0.164 0.000 2.083 132 L HA -0.227 4.113 4.340 0.000 0.000 0.209 132 L C 2.676 179.470 176.870 -0.126 0.000 1.083 132 L CA 1.410 56.185 54.840 -0.108 0.000 0.752 132 L CB -0.644 41.373 42.059 -0.070 0.000 0.899 132 L HN 0.398 nan 8.230 nan 0.000 0.433 133 Q N 0.020 119.763 119.800 -0.097 0.000 2.124 133 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 133 Q C 1.976 177.898 176.000 -0.130 0.000 0.977 133 Q CA 1.452 57.215 55.803 -0.068 0.000 0.850 133 Q CB 0.122 28.836 28.738 -0.040 0.000 0.901 133 Q HN 0.520 nan 8.270 nan 0.000 0.429 134 Q N -0.279 119.398 119.800 -0.204 0.000 2.403 134 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 134 Q C -0.461 175.297 176.000 -0.404 0.000 0.932 134 Q CA 0.211 55.874 55.803 -0.234 0.000 0.945 134 Q CB 0.473 29.098 28.738 -0.188 0.000 1.045 134 Q HN 0.217 nan 8.270 nan 0.000 0.511 135 K N 0.507 120.490 120.400 -0.695 0.000 3.117 135 K HA -0.190 4.130 4.320 0.000 0.000 0.269 135 K C -0.694 175.003 176.600 -1.504 0.000 1.098 135 K CA 0.464 55.868 56.287 -1.472 0.000 0.785 135 K CB -1.175 30.898 32.500 -0.711 0.000 1.242 135 K HN 0.232 nan 8.250 nan 0.000 0.491 136 R N 0.222 120.145 120.500 -0.962 0.000 3.956 136 R HA 0.096 4.436 4.340 0.000 0.000 0.237 136 R C 0.648 176.730 176.300 -0.364 0.000 1.552 136 R CA -0.417 55.355 56.100 -0.547 0.000 1.529 136 R CB -0.178 29.948 30.300 -0.291 0.000 1.376 136 R HN 0.285 nan 8.270 nan 0.000 0.733 137 W N 1.051 122.346 121.300 -0.008 0.000 2.289 137 W HA -0.286 4.374 4.660 0.000 0.000 0.331 137 W C 1.499 178.021 176.519 0.005 0.000 1.283 137 W CA 0.736 58.086 57.345 0.008 0.000 1.252 137 W CB -0.271 29.204 29.460 0.025 0.000 1.153 137 W HN 0.339 nan 8.180 nan 0.000 0.467 138 D N 0.376 120.897 120.400 0.202 0.000 2.116 138 D HA -0.189 4.451 4.640 0.000 0.000 0.193 138 D C 1.725 178.055 176.300 0.050 0.000 0.998 138 D CA 2.044 56.108 54.000 0.107 0.000 0.836 138 D CB -0.614 40.229 40.800 0.071 0.000 0.951 138 D HN 0.264 nan 8.370 nan 0.000 0.449 139 E N 0.972 121.175 120.200 0.006 0.000 2.077 139 E HA -0.089 4.261 4.350 0.000 0.000 0.193 139 E C 2.066 178.656 176.600 -0.016 0.000 0.989 139 E CA 1.227 57.614 56.400 -0.021 0.000 0.800 139 E CB -0.358 29.308 29.700 -0.055 0.000 0.746 139 E HN 0.272 nan 8.360 nan 0.000 0.452 140 A N 0.993 123.806 122.820 -0.012 0.000 1.930 140 A HA -0.009 4.311 4.320 0.000 0.000 0.217 140 A C 2.350 179.941 177.584 0.011 0.000 1.175 140 A CA 1.646 53.668 52.037 -0.025 0.000 0.627 140 A CB -0.821 18.145 19.000 -0.057 0.000 0.815 140 A HN 0.277 nan 8.150 nan 0.000 0.443 141 A N -0.359 122.505 122.820 0.073 0.000 1.851 141 A HA -0.082 4.238 4.320 0.000 0.000 0.216 141 A C 2.209 179.805 177.584 0.020 0.000 1.195 141 A CA 1.932 54.021 52.037 0.087 0.000 0.622 141 A CB -1.197 17.870 19.000 0.113 0.000 0.831 141 A HN 0.438 nan 8.150 nan 0.000 0.444 142 V N 1.235 121.149 119.914 -0.000 0.000 2.380 142 V HA -0.326 3.794 4.120 0.000 0.000 0.251 142 V C 2.343 178.412 176.094 -0.042 0.000 1.063 142 V CA 2.275 64.554 62.300 -0.035 0.000 1.055 142 V CB -0.940 30.869 31.823 -0.025 0.000 0.657 142 V HN 0.588 nan 8.190 nan 0.000 0.455 143 N N -0.122 118.565 118.700 -0.021 0.000 2.135 143 N HA -0.058 4.682 4.740 0.000 0.000 0.186 143 N C 1.892 177.403 175.510 0.001 0.000 1.027 143 N CA 1.316 54.361 53.050 -0.007 0.000 0.849 143 N CB -0.211 38.277 38.487 0.002 0.000 1.002 143 N HN 0.379 nan 8.380 nan 0.000 0.425 144 L N 1.281 122.499 121.223 -0.009 0.000 2.042 144 L HA -0.149 4.191 4.340 0.000 0.000 0.210 144 L C 2.486 179.391 176.870 0.058 0.000 1.076 144 L CA 1.069 55.927 54.840 0.031 0.000 0.749 144 L CB -0.523 41.601 42.059 0.108 0.000 0.893 144 L HN 0.135 nan 8.230 nan 0.000 0.432 145 A N -0.498 122.262 122.820 -0.101 0.000 2.070 145 A HA -0.187 4.133 4.320 0.000 0.000 0.220 145 A C 2.087 179.458 177.584 -0.356 0.000 1.159 145 A CA 1.454 53.213 52.037 -0.463 0.000 0.656 145 A CB -0.255 18.406 19.000 -0.564 0.000 0.800 145 A HN 0.201 nan 8.150 nan 0.000 0.453 146 K N 0.475 120.809 120.400 -0.110 0.000 2.404 146 K HA 0.084 4.404 4.320 0.000 0.000 0.194 146 K C 0.990 177.641 176.600 0.084 0.000 1.023 146 K CA 0.543 56.815 56.287 -0.025 0.000 1.094 146 K CB 0.089 32.585 32.500 -0.006 0.000 0.841 146 K HN 0.571 nan 8.250 nan 0.000 0.523 147 S N -0.612 115.185 115.700 0.163 0.000 2.655 147 S HA 0.190 4.660 4.470 0.000 0.000 0.265 147 S C 1.121 175.904 174.600 0.305 0.000 1.240 147 S CA -0.669 57.713 58.200 0.304 0.000 0.986 147 S CB 1.469 64.957 63.200 0.480 0.000 0.985 147 S HN 0.085 nan 8.310 nan 0.000 0.562 148 R N -0.547 120.154 120.500 0.335 0.000 2.240 148 R HA -0.010 4.330 4.340 0.000 0.000 0.203 148 R C 1.743 178.235 176.300 0.321 0.000 1.011 148 R CA 0.695 56.956 56.100 0.267 0.000 1.007 148 R CB -0.622 29.803 30.300 0.208 0.000 0.911 148 R HN 0.908 nan 8.270 nan 0.000 0.468 149 W N 0.518 121.967 121.300 0.249 0.000 2.379 149 W HA -0.254 4.406 4.660 0.000 0.000 0.307 149 W C 1.748 178.366 176.519 0.165 0.000 1.200 149 W CA 1.421 58.902 57.345 0.226 0.000 1.297 149 W CB -1.014 28.634 29.460 0.314 0.000 1.140 149 W HN 0.093 nan 8.180 nan 0.000 0.507 150 Y N 1.875 122.066 120.300 -0.182 0.000 2.181 150 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 150 Y C 2.535 178.308 175.900 -0.213 0.000 1.146 150 Y CA 2.662 60.516 58.100 -0.410 0.000 1.164 150 Y CB -1.202 37.108 38.460 -0.249 0.000 0.982 150 Y HN 0.131 nan 8.280 nan 0.000 0.515 151 N N -0.425 118.364 118.700 0.149 0.000 2.036 151 N HA -0.230 4.510 4.740 0.000 0.000 0.195 151 N C 1.771 177.262 175.510 -0.032 0.000 1.037 151 N CA 2.146 55.253 53.050 0.095 0.000 0.855 151 N CB -0.221 38.340 38.487 0.124 0.000 1.033 151 N HN 0.346 nan 8.380 nan 0.000 0.423 152 Q N -1.162 118.627 119.800 -0.018 0.000 2.123 152 Q HA -0.003 4.337 4.340 0.000 0.000 0.199 152 Q C 0.370 176.307 176.000 -0.105 0.000 0.966 152 Q CA 1.501 57.286 55.803 -0.030 0.000 0.845 152 Q CB -0.243 28.520 28.738 0.042 0.000 0.907 152 Q HN 0.617 nan 8.270 nan 0.000 0.439 153 T N -2.344 112.083 114.554 -0.212 0.000 3.410 153 T HA 0.319 4.669 4.350 0.000 0.000 0.328 153 T C -2.463 171.908 174.700 -0.547 0.000 1.567 153 T CA -1.662 60.271 62.100 -0.278 0.000 1.626 153 T CB 1.450 70.226 68.868 -0.153 0.000 0.939 153 T HN -0.153 nan 8.240 nan 0.000 0.656 154 P HA -0.102 nan 4.420 nan 0.000 0.213 154 P C 1.400 178.284 177.300 -0.695 0.000 1.170 154 P CA 1.229 63.730 63.100 -0.997 0.000 0.893 154 P CB 0.052 31.341 31.700 -0.684 0.000 0.784 155 N N -0.542 117.923 118.700 -0.393 0.000 2.037 155 N HA -0.227 4.513 4.740 0.000 0.000 0.196 155 N C 2.110 177.474 175.510 -0.244 0.000 1.034 155 N CA 1.064 53.959 53.050 -0.258 0.000 0.861 155 N CB -0.337 38.046 38.487 -0.173 0.000 1.039 155 N HN 0.077 nan 8.380 nan 0.000 0.427 156 R N 0.850 121.213 120.500 -0.229 0.000 2.066 156 R HA -0.053 4.287 4.340 0.000 0.000 0.232 156 R C 2.315 178.513 176.300 -0.170 0.000 1.131 156 R CA 1.289 57.313 56.100 -0.126 0.000 0.955 156 R CB -0.247 30.049 30.300 -0.007 0.000 0.851 156 R HN 0.194 nan 8.270 nan 0.000 0.432 157 A N 1.499 124.010 122.820 -0.515 0.000 1.883 157 A HA -0.249 4.071 4.320 0.000 0.000 0.217 157 A C 2.101 179.542 177.584 -0.239 0.000 1.186 157 A CA 1.841 53.383 52.037 -0.825 0.000 0.624 157 A CB -0.575 17.462 19.000 -1.606 0.000 0.822 157 A HN 0.398 nan 8.150 nan 0.000 0.444 158 K N -0.516 119.769 120.400 -0.192 0.000 2.044 158 K HA -0.206 4.114 4.320 0.000 0.000 0.210 158 K C 2.337 178.940 176.600 0.005 0.000 1.049 158 K CA 1.620 57.926 56.287 0.031 0.000 0.927 158 K CB -0.209 32.289 32.500 -0.004 0.000 0.713 158 K HN 0.468 nan 8.250 nan 0.000 0.443 159 R N 0.109 120.563 120.500 -0.077 0.000 2.083 159 R HA -0.131 4.209 4.340 0.000 0.000 0.237 159 R C 2.351 178.693 176.300 0.070 0.000 1.137 159 R CA 1.698 57.722 56.100 -0.127 0.000 0.951 159 R CB -0.544 29.533 30.300 -0.371 0.000 0.851 159 R HN 0.089 nan 8.270 nan 0.000 0.434 160 V N 1.630 121.652 119.914 0.180 0.000 2.255 160 V HA -0.265 3.855 4.120 0.000 0.000 0.247 160 V C 2.370 178.601 176.094 0.229 0.000 1.051 160 V CA 1.624 64.085 62.300 0.267 0.000 1.018 160 V CB -0.456 31.677 31.823 0.517 0.000 0.641 160 V HN 0.215 nan 8.190 nan 0.000 0.445 161 I N 0.256 121.017 120.570 0.319 0.000 2.163 161 I HA -0.228 3.942 4.170 0.000 0.000 0.243 161 I C 2.594 178.831 176.117 0.201 0.000 1.085 161 I CA 1.955 63.456 61.300 0.335 0.000 1.347 161 I CB -2.020 36.134 38.000 0.257 0.000 1.044 161 I HN 0.308 nan 8.210 nan 0.000 0.408 162 T N 0.915 115.537 114.554 0.113 0.000 2.737 162 T HA -0.177 4.173 4.350 0.000 0.000 0.269 162 T C 1.839 176.546 174.700 0.012 0.000 1.040 162 T CA 2.143 64.276 62.100 0.056 0.000 1.142 162 T CB -0.350 68.533 68.868 0.024 0.000 0.861 162 T HN 0.427 nan 8.240 nan 0.000 0.456 163 T N 1.238 115.785 114.554 -0.011 0.000 2.821 163 T HA 0.015 4.365 4.350 0.000 0.000 0.267 163 T C 1.530 176.077 174.700 -0.255 0.000 1.046 163 T CA 0.798 62.797 62.100 -0.169 0.000 1.139 163 T CB -0.375 68.379 68.868 -0.189 0.000 0.871 163 T HN 0.266 nan 8.240 nan 0.000 0.454 164 F N 1.330 121.248 119.950 -0.053 0.000 2.163 164 F HA 0.168 4.695 4.527 0.000 0.000 0.297 164 F C 2.587 178.310 175.800 -0.129 0.000 1.094 164 F CA 0.437 58.394 58.000 -0.072 0.000 1.290 164 F CB -0.384 38.663 39.000 0.078 0.000 1.017 164 F HN -0.041 nan 8.300 nan 0.000 0.483 165 R N -0.027 120.570 120.500 0.162 0.000 2.075 165 R HA -0.150 4.190 4.340 0.000 0.000 0.232 165 R C 2.232 178.492 176.300 -0.066 0.000 1.126 165 R CA 2.131 58.301 56.100 0.117 0.000 0.963 165 R CB -0.451 29.925 30.300 0.128 0.000 0.858 165 R HN 0.434 nan 8.270 nan 0.000 0.435 166 T N -4.276 110.202 114.554 -0.128 0.000 2.983 166 T HA 0.159 4.509 4.350 0.000 0.000 0.250 166 T C 1.337 175.853 174.700 -0.307 0.000 1.037 166 T CA 0.853 62.849 62.100 -0.173 0.000 1.142 166 T CB 0.334 69.143 68.868 -0.099 0.000 0.876 166 T HN 0.403 nan 8.240 nan 0.000 0.455 167 G N 1.522 110.096 108.800 -0.377 0.000 2.136 167 G HA2 -0.174 3.786 3.960 0.000 0.000 0.242 167 G HA3 -0.174 3.786 3.960 0.000 0.000 0.242 167 G C 0.238 174.891 174.900 -0.412 0.000 0.989 167 G CA 0.799 45.625 45.100 -0.457 0.000 0.682 167 G HN 1.262 nan 8.290 nan 0.000 0.522 168 T N -3.991 110.354 114.554 -0.348 0.000 2.910 168 T HA 0.616 4.966 4.350 0.000 0.000 0.287 168 T C 0.431 174.964 174.700 -0.279 0.000 1.050 168 T CA -0.423 61.511 62.100 -0.277 0.000 1.011 168 T CB 1.489 70.297 68.868 -0.101 0.000 1.195 168 T HN 0.346 nan 8.240 nan 0.000 0.540 169 W N 0.150 121.448 121.300 -0.003 0.000 3.239 169 W HA 0.265 4.925 4.660 0.000 0.000 0.368 169 W C 1.137 177.712 176.519 0.093 0.000 1.154 169 W CA -0.614 56.763 57.345 0.054 0.000 1.860 169 W CB 0.178 29.651 29.460 0.021 0.000 1.094 169 W HN 0.740 nan 8.180 nan 0.000 0.643 170 D N 1.224 121.750 120.400 0.210 0.000 2.191 170 D HA -0.280 4.360 4.640 0.000 0.000 0.190 170 D C 2.203 178.571 176.300 0.113 0.000 1.007 170 D CA 2.191 56.268 54.000 0.129 0.000 0.865 170 D CB -0.636 40.199 40.800 0.057 0.000 0.929 170 D HN 0.208 nan 8.370 nan 0.000 0.447 171 A N -0.717 122.165 122.820 0.103 0.000 2.172 171 A HA -0.147 4.173 4.320 0.000 0.000 0.216 171 A C 1.272 178.745 177.584 -0.186 0.000 1.154 171 A CA 0.880 52.883 52.037 -0.058 0.000 0.701 171 A CB -0.527 18.389 19.000 -0.140 0.000 0.789 171 A HN 0.322 nan 8.150 nan 0.000 0.465 172 Y N -0.665 119.696 120.300 0.102 0.000 2.481 172 Y HA 0.216 4.766 4.550 0.000 0.000 0.247 172 Y C 0.896 176.812 175.900 0.028 0.000 1.151 172 Y CA -0.410 57.730 58.100 0.067 0.000 1.238 172 Y CB 0.448 38.966 38.460 0.096 0.000 1.179 172 Y HN -0.026 nan 8.280 nan 0.000 0.524 173 K N 0.000 120.488 120.400 0.147 0.000 2.780 173 K HA 0.000 4.320 4.320 0.000 0.000 0.191 173 K CA 0.000 56.338 56.287 0.085 0.000 0.838 173 K CB 0.000 32.552 32.500 0.086 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543