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 3d29_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.048 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.890 68.868 0.037 0.000 0.612 2 S N 2.787 118.510 115.700 0.038 0.000 2.707 2 S HA 0.769 5.239 4.470 -0.000 0.000 0.312 2 S C -0.394 174.215 174.600 0.015 0.000 1.116 2 S CA -0.757 57.463 58.200 0.033 0.000 1.078 2 S CB 0.251 63.473 63.200 0.037 0.000 0.997 2 S HN 0.670 nan 8.310 nan 0.000 0.477 3 I N 1.033 121.610 120.570 0.011 0.000 2.865 3 I HA 0.842 5.012 4.170 -0.000 0.000 0.302 3 I C -0.833 175.285 176.117 0.002 0.000 1.140 3 I CA -1.256 60.049 61.300 0.010 0.000 1.021 3 I CB 2.214 40.225 38.000 0.019 0.000 1.233 3 I HN 0.707 nan 8.210 nan 0.000 0.427 4 M N 3.314 122.921 119.600 0.011 0.000 2.643 4 M HA 0.903 5.383 4.480 -0.000 0.000 0.276 4 M C -2.125 174.210 176.300 0.059 0.000 1.200 4 M CA -0.620 54.697 55.300 0.028 0.000 0.863 4 M CB 2.345 34.954 32.600 0.016 0.000 1.711 4 M HN 0.842 nan 8.290 nan 0.000 0.492 5 A N 1.673 124.550 122.820 0.096 0.000 2.398 5 A HA 0.826 5.146 4.320 -0.000 0.000 0.301 5 A C -1.475 176.227 177.584 0.196 0.000 1.041 5 A CA -0.720 51.391 52.037 0.123 0.000 0.711 5 A CB 1.953 21.012 19.000 0.098 0.000 1.240 5 A HN 0.788 nan 8.150 nan 0.000 0.420 6 V N 2.065 122.124 119.914 0.242 0.000 2.531 6 V HA 0.602 4.722 4.120 -0.000 0.000 0.301 6 V C 0.447 176.767 176.094 0.376 0.000 1.034 6 V CA -0.326 62.178 62.300 0.341 0.000 0.865 6 V CB 1.783 33.863 31.823 0.428 0.000 0.995 6 V HN 1.090 nan 8.190 nan 0.000 0.424 7 T N 2.336 117.111 114.554 0.368 0.000 2.910 7 T HA 0.786 5.136 4.350 -0.000 0.000 0.293 7 T C -0.537 174.432 174.700 0.448 0.000 1.015 7 T CA -0.262 62.044 62.100 0.343 0.000 1.094 7 T CB 1.106 70.101 68.868 0.212 0.000 0.968 7 T HN 0.755 nan 8.240 nan 0.000 0.521 8 F N -1.102 118.926 119.950 0.130 0.000 2.950 8 F HA 0.623 5.150 4.527 -0.000 0.000 0.327 8 F C -0.110 175.724 175.800 0.057 0.000 1.197 8 F CA -1.937 56.107 58.000 0.072 0.000 0.954 8 F CB 1.349 40.379 39.000 0.050 0.000 1.442 8 F HN 0.624 nan 8.300 nan 0.000 0.509 9 K N 2.337 122.707 120.400 -0.050 0.000 2.258 9 K HA -0.094 4.226 4.320 -0.000 0.000 0.266 9 K C 0.735 177.115 176.600 -0.366 0.000 1.204 9 K CA -0.003 56.195 56.287 -0.148 0.000 1.206 9 K CB 0.241 32.750 32.500 0.015 0.000 0.854 9 K HN 0.646 nan 8.250 nan 0.000 0.453 10 K N 3.732 124.061 120.400 -0.119 0.000 3.287 10 K HA -0.132 4.188 4.320 -0.000 0.000 0.246 10 K C 0.145 176.697 176.600 -0.082 0.000 0.637 10 K CA 0.838 57.083 56.287 -0.070 0.000 0.928 10 K CB -0.686 31.788 32.500 -0.043 0.000 0.837 10 K HN 0.801 nan 8.250 nan 0.000 0.421 11 G N -1.019 107.195 108.800 -0.976 0.000 3.364 11 G HA2 0.410 4.370 3.960 -0.000 0.000 0.191 11 G HA3 0.410 4.370 3.960 -0.000 0.000 0.191 11 G C -0.889 173.937 174.900 -0.123 0.000 1.352 11 G CA -0.076 44.870 45.100 -0.257 0.000 0.758 11 G HN 0.168 nan 8.290 nan 0.000 0.730 12 V N -0.129 119.944 119.914 0.266 0.000 3.120 12 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 12 V C -1.677 174.650 176.094 0.389 0.000 1.238 12 V CA -0.787 61.763 62.300 0.416 0.000 1.008 12 V CB 2.100 34.075 31.823 0.255 0.000 1.064 12 V HN 0.503 nan 8.190 nan 0.000 0.434 13 I N 5.557 126.300 120.570 0.289 0.000 2.498 13 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 13 I C -1.277 174.889 176.117 0.081 0.000 1.032 13 I CA -0.734 60.632 61.300 0.110 0.000 1.073 13 I CB 1.942 39.937 38.000 -0.009 0.000 1.251 13 I HN 0.368 nan 8.210 nan 0.000 0.426 14 L N 4.932 126.169 121.223 0.023 0.000 2.325 14 L HA 0.845 5.185 4.340 -0.000 0.000 0.278 14 L C 0.413 177.287 176.870 0.006 0.000 1.023 14 L CA -0.051 54.809 54.840 0.033 0.000 0.811 14 L CB 1.705 43.789 42.059 0.042 0.000 1.249 14 L HN 0.677 nan 8.230 nan 0.000 0.431 15 G N 0.645 109.455 108.800 0.016 0.000 2.612 15 G HA2 0.897 4.857 3.960 -0.000 0.000 0.298 15 G HA3 0.897 4.857 3.960 -0.000 0.000 0.298 15 G C -1.884 173.020 174.900 0.005 0.000 1.336 15 G CA -0.228 44.870 45.100 -0.003 0.000 0.953 15 G HN 0.852 nan 8.290 nan 0.000 0.482 16 A N 0.957 123.778 122.820 0.001 0.000 2.608 16 A HA 0.681 5.001 4.320 -0.000 0.000 0.292 16 A C -1.234 176.349 177.584 -0.002 0.000 1.066 16 A CA -0.673 51.368 52.037 0.008 0.000 0.676 16 A CB 1.436 20.453 19.000 0.029 0.000 1.277 16 A HN 0.940 nan 8.150 nan 0.000 0.413 17 D N 0.632 121.031 120.400 -0.001 0.000 2.264 17 D HA 0.632 5.272 4.640 -0.000 0.000 0.249 17 D C 0.865 177.164 176.300 -0.001 0.000 1.070 17 D CA 0.245 54.239 54.000 -0.009 0.000 0.912 17 D CB 1.697 42.492 40.800 -0.008 0.000 1.193 17 D HN 0.876 nan 8.370 nan 0.000 0.427 18 L N -0.377 120.764 121.223 -0.136 0.000 2.047 18 L HA -0.145 4.194 4.340 -0.000 0.000 0.499 18 L C 0.401 177.234 176.870 -0.062 0.000 0.951 18 L CA 0.452 55.198 54.840 -0.156 0.000 3.296 18 L CB -0.968 40.854 42.059 -0.395 0.000 0.773 18 L HN 0.849 nan 8.230 nan 0.000 0.799 19 R N 0.431 120.923 120.500 -0.013 0.000 8.029 19 R HA 0.197 4.537 4.340 -0.000 0.000 0.243 19 R C -1.508 174.784 176.300 -0.014 0.000 0.840 19 R CA 0.589 56.675 56.100 -0.024 0.000 1.956 19 R CB -0.186 30.098 30.300 -0.027 0.000 1.141 19 R HN 0.408 nan 8.270 nan 0.000 0.963 20 T N 0.919 115.456 114.554 -0.027 0.000 2.841 20 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 20 T C -0.168 174.514 174.700 -0.031 0.000 0.991 20 T CA -0.138 61.955 62.100 -0.012 0.000 0.966 20 T CB 1.857 70.724 68.868 -0.002 0.000 0.962 20 T HN 0.663 nan 8.240 nan 0.000 0.438 21 T N -0.978 113.573 114.554 -0.005 0.000 2.924 21 T HA 0.780 5.130 4.350 -0.000 0.000 0.291 21 T C -0.184 174.544 174.700 0.046 0.000 1.045 21 T CA -0.907 61.195 62.100 0.003 0.000 1.015 21 T CB 1.713 70.589 68.868 0.013 0.000 1.103 21 T HN 0.918 nan 8.240 nan 0.000 0.496 22 T N -1.001 113.605 114.554 0.088 0.000 3.141 22 T HA 0.666 5.016 4.350 -0.000 0.000 0.377 22 T C 0.911 175.680 174.700 0.114 0.000 1.258 22 T CA -0.007 62.155 62.100 0.104 0.000 1.263 22 T CB 0.163 69.114 68.868 0.139 0.000 1.066 22 T HN 1.851 nan 8.240 nan 0.000 0.546 23 G N 2.777 111.626 108.800 0.081 0.000 2.527 23 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.262 23 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.262 23 G C 0.887 175.835 174.900 0.081 0.000 1.153 23 G CA -0.014 45.132 45.100 0.076 0.000 0.954 23 G HN 1.649 nan 8.290 nan 0.000 0.552 24 A N -0.828 122.050 122.820 0.096 0.000 2.308 24 A HA 0.605 4.925 4.320 -0.000 0.000 0.217 24 A C 0.559 178.221 177.584 0.130 0.000 1.216 24 A CA 1.105 53.196 52.037 0.090 0.000 0.864 24 A CB -0.023 19.024 19.000 0.077 0.000 0.902 24 A HN 1.476 nan 8.150 nan 0.000 0.499 25 Y N 0.196 120.504 120.300 0.014 0.000 2.308 25 Y HA 0.549 5.099 4.550 -0.000 0.000 0.329 25 Y C -0.187 175.720 175.900 0.013 0.000 1.111 25 Y CA -1.369 56.737 58.100 0.011 0.000 1.179 25 Y CB 0.593 39.059 38.460 0.010 0.000 1.201 25 Y HN 0.115 nan 8.280 nan 0.000 0.483 26 I N 7.308 127.481 120.570 -0.661 0.000 2.269 26 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 26 I C 1.023 176.683 176.117 -0.762 0.000 1.106 26 I CA -0.027 60.967 61.300 -0.510 0.000 1.248 26 I CB 0.828 38.628 38.000 -0.333 0.000 1.444 26 I HN 0.915 nan 8.210 nan 0.000 0.497 27 A N 5.324 127.920 122.820 -0.374 0.000 1.972 27 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 27 A C 0.989 178.507 177.584 -0.111 0.000 1.169 27 A CA 1.406 53.358 52.037 -0.141 0.000 0.635 27 A CB -0.162 18.857 19.000 0.031 0.000 0.810 27 A HN 0.678 nan 8.150 nan 0.000 0.446 28 N N -1.511 117.117 118.700 -0.119 0.000 2.425 28 N HA 0.206 4.946 4.740 -0.000 0.000 0.289 28 N C 0.188 175.650 175.510 -0.081 0.000 1.074 28 N CA -0.426 52.580 53.050 -0.073 0.000 0.905 28 N CB 1.264 39.734 38.487 -0.027 0.000 1.586 28 N HN 0.314 nan 8.380 nan 0.000 0.490 29 R N 1.267 121.722 120.500 -0.074 0.000 2.362 29 R HA 0.205 4.545 4.340 -0.000 0.000 0.227 29 R C 0.241 176.517 176.300 -0.039 0.000 0.905 29 R CA 0.370 56.431 56.100 -0.065 0.000 1.067 29 R CB -0.051 30.206 30.300 -0.072 0.000 1.078 29 R HN 0.188 nan 8.270 nan 0.000 0.516 30 V N -1.361 118.538 119.914 -0.026 0.000 2.778 30 V HA 0.323 4.443 4.120 -0.000 0.000 0.356 30 V C -0.290 175.804 176.094 0.000 0.000 1.283 30 V CA -0.780 61.513 62.300 -0.012 0.000 1.247 30 V CB 0.323 32.141 31.823 -0.009 0.000 1.408 30 V HN 0.011 nan 8.190 nan 0.000 0.620 31 T N 1.797 116.351 114.554 0.000 0.000 2.926 31 T HA 0.238 4.588 4.350 -0.000 0.000 0.307 31 T C -0.192 174.525 174.700 0.027 0.000 1.059 31 T CA 0.676 62.784 62.100 0.014 0.000 1.122 31 T CB 1.156 70.032 68.868 0.013 0.000 0.972 31 T HN 0.647 nan 8.240 nan 0.000 0.545 32 D N 1.308 121.734 120.400 0.043 0.000 2.473 32 D HA 0.220 4.860 4.640 -0.000 0.000 0.226 32 D C 0.569 176.916 176.300 0.078 0.000 1.089 32 D CA -0.575 53.464 54.000 0.065 0.000 0.883 32 D CB 0.550 41.398 40.800 0.080 0.000 1.029 32 D HN 0.366 nan 8.370 nan 0.000 0.517 33 K N 2.304 122.749 120.400 0.075 0.000 2.444 33 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 33 K C 0.290 176.960 176.600 0.116 0.000 1.024 33 K CA 0.155 56.490 56.287 0.080 0.000 1.077 33 K CB 0.457 32.992 32.500 0.058 0.000 0.833 33 K HN 0.361 nan 8.250 nan 0.000 0.517 34 L N 1.952 123.271 121.223 0.160 0.000 2.259 34 L HA 0.203 4.543 4.340 -0.000 0.000 0.288 34 L C -0.351 176.734 176.870 0.358 0.000 1.051 34 L CA -0.308 54.692 54.840 0.266 0.000 0.824 34 L CB 1.150 43.360 42.059 0.252 0.000 1.206 34 L HN -0.076 nan 8.230 nan 0.000 0.429 35 T N 2.886 117.605 114.554 0.274 0.000 2.823 35 T HA 0.353 4.703 4.350 -0.000 0.000 0.279 35 T C -0.081 174.515 174.700 -0.174 0.000 0.998 35 T CA -0.615 61.527 62.100 0.071 0.000 0.994 35 T CB 1.994 70.902 68.868 0.067 0.000 0.960 35 T HN 0.406 nan 8.240 nan 0.000 0.448 36 R N 2.501 122.567 120.500 -0.723 0.000 2.254 36 R HA 0.383 4.723 4.340 -0.000 0.000 0.318 36 R C 0.802 176.812 176.300 -0.484 0.000 1.031 36 R CA -0.158 55.205 56.100 -1.228 0.000 0.905 36 R CB 0.637 29.922 30.300 -1.690 0.000 1.050 36 R HN 0.600 nan 8.270 nan 0.000 0.456 37 V N 0.353 120.108 119.914 -0.266 0.000 3.645 37 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 37 V C -0.122 176.001 176.094 0.048 0.000 1.356 37 V CA 0.125 62.403 62.300 -0.037 0.000 1.051 37 V CB -0.238 31.659 31.823 0.123 0.000 0.828 37 V HN 0.825 nan 8.190 nan 0.000 0.441 38 H N -1.099 117.897 119.070 -0.124 0.000 2.987 38 H HA 0.331 4.887 4.556 -0.000 0.000 0.316 38 H C 0.249 175.591 175.328 0.024 0.000 1.380 38 H CA -0.091 55.938 56.048 -0.032 0.000 1.160 38 H CB 1.423 31.199 29.762 0.024 0.000 1.865 38 H HN -0.095 nan 8.280 nan 0.000 0.521 39 D N 1.354 121.534 120.400 -0.365 0.000 2.192 39 D HA -0.177 4.463 4.640 -0.000 0.000 0.189 39 D C 0.218 176.690 176.300 0.286 0.000 1.007 39 D CA 1.728 55.704 54.000 -0.040 0.000 0.859 39 D CB 0.234 40.964 40.800 -0.116 0.000 0.936 39 D HN 0.390 nan 8.370 nan 0.000 0.447 40 K N -0.545 120.067 120.400 0.353 0.000 2.792 40 K HA 0.283 4.603 4.320 -0.000 0.000 0.207 40 K C -0.649 176.227 176.600 0.460 0.000 1.103 40 K CA -0.202 56.344 56.287 0.432 0.000 1.048 40 K CB 1.143 33.864 32.500 0.369 0.000 0.777 40 K HN -0.005 nan 8.250 nan 0.000 0.468 41 I N 0.643 121.508 120.570 0.491 0.000 2.468 41 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 41 I C -0.951 175.426 176.117 0.434 0.000 1.038 41 I CA -0.455 61.087 61.300 0.403 0.000 1.083 41 I CB 0.789 38.942 38.000 0.255 0.000 1.223 41 I HN -0.007 nan 8.210 nan 0.000 0.443 42 W N 5.482 126.868 121.300 0.143 0.000 2.894 42 W HA 0.795 5.455 4.660 0.000 0.000 0.345 42 W C -0.407 176.161 176.519 0.082 0.000 1.152 42 W CA -0.769 56.650 57.345 0.123 0.000 1.089 42 W CB 1.480 31.002 29.460 0.103 0.000 1.454 42 W HN 0.605 nan 8.180 nan 0.000 0.589 43 C N -0.734 118.745 119.300 0.298 0.000 3.090 43 C HA 0.855 5.315 4.460 -0.000 0.000 0.305 43 C C -0.775 174.286 174.990 0.117 0.000 1.292 43 C CA -1.126 57.947 59.018 0.092 0.000 1.482 43 C CB 0.679 28.337 27.740 -0.137 0.000 1.897 43 C HN 0.636 nan 8.230 nan 0.000 0.469 44 C N 2.164 121.490 119.300 0.043 0.000 2.351 44 C HA 0.750 5.210 4.460 -0.000 0.000 0.326 44 C C 0.342 175.344 174.990 0.020 0.000 1.272 44 C CA -0.370 58.681 59.018 0.055 0.000 1.650 44 C CB 0.143 27.908 27.740 0.043 0.000 2.257 44 C HN 0.951 nan 8.230 nan 0.000 0.505 45 R N 1.912 122.439 120.500 0.045 0.000 2.474 45 R HA 0.719 5.059 4.340 -0.000 0.000 0.295 45 R C -0.190 176.134 176.300 0.040 0.000 0.980 45 R CA 0.048 56.173 56.100 0.043 0.000 0.934 45 R CB 1.768 32.109 30.300 0.068 0.000 1.101 45 R HN 0.922 nan 8.270 nan 0.000 0.469 46 S N 0.370 116.093 115.700 0.038 0.000 2.579 46 S HA 0.856 5.326 4.470 -0.000 0.000 0.272 46 S C 0.155 174.779 174.600 0.041 0.000 1.141 46 S CA -0.080 58.142 58.200 0.037 0.000 0.843 46 S CB 2.319 65.538 63.200 0.031 0.000 1.122 46 S HN 0.937 nan 8.310 nan 0.000 0.468 47 G N 1.502 110.326 108.800 0.039 0.000 2.601 47 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.224 47 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.224 47 G C 0.017 174.942 174.900 0.041 0.000 1.171 47 G CA -0.069 45.054 45.100 0.040 0.000 1.009 47 G HN 2.031 nan 8.290 nan 0.000 0.589 48 S N 1.351 117.077 115.700 0.043 0.000 2.499 48 S HA 0.599 5.069 4.470 -0.000 0.000 0.275 48 S C 1.609 176.237 174.600 0.045 0.000 1.257 48 S CA 0.613 58.838 58.200 0.041 0.000 1.050 48 S CB 1.031 64.254 63.200 0.039 0.000 0.937 48 S HN 2.038 nan 8.310 nan 0.000 0.490 49 A N 5.759 128.604 122.820 0.041 0.000 1.877 49 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 49 A C 2.405 180.014 177.584 0.043 0.000 1.186 49 A CA 1.811 53.873 52.037 0.043 0.000 0.620 49 A CB -1.468 17.555 19.000 0.037 0.000 0.822 49 A HN 1.249 nan 8.150 nan 0.000 0.443 50 A N 0.064 122.906 122.820 0.037 0.000 1.883 50 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 50 A C 1.792 179.399 177.584 0.038 0.000 1.186 50 A CA 2.037 54.094 52.037 0.034 0.000 0.624 50 A CB -0.665 18.351 19.000 0.028 0.000 0.822 50 A HN 0.473 nan 8.150 nan 0.000 0.444 51 D N -0.447 119.979 120.400 0.043 0.000 2.097 51 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 51 D C 2.376 178.719 176.300 0.071 0.000 0.984 51 D CA 2.265 56.296 54.000 0.051 0.000 0.826 51 D CB -0.804 40.027 40.800 0.051 0.000 0.973 51 D HN 0.624 nan 8.370 nan 0.000 0.460 52 T N -1.464 113.138 114.554 0.080 0.000 2.821 52 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 52 T C 1.946 176.714 174.700 0.113 0.000 1.046 52 T CA 0.973 63.140 62.100 0.112 0.000 1.139 52 T CB -0.277 68.651 68.868 0.101 0.000 0.871 52 T HN 0.114 nan 8.240 nan 0.000 0.454 53 Q N 0.971 120.818 119.800 0.078 0.000 2.020 53 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 53 Q C 2.849 178.881 176.000 0.052 0.000 0.982 53 Q CA 1.569 57.410 55.803 0.063 0.000 0.838 53 Q CB -0.502 28.262 28.738 0.044 0.000 0.899 53 Q HN 0.723 nan 8.270 nan 0.000 0.423 54 A N 0.604 123.449 122.820 0.042 0.000 1.940 54 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 54 A C 1.972 179.571 177.584 0.025 0.000 1.176 54 A CA 1.191 53.243 52.037 0.024 0.000 0.631 54 A CB -0.586 18.425 19.000 0.019 0.000 0.814 54 A HN 0.328 nan 8.150 nan 0.000 0.446 55 I N -0.653 119.951 120.570 0.057 0.000 2.233 55 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 55 I C 2.999 179.112 176.117 -0.007 0.000 1.093 55 I CA 0.903 62.233 61.300 0.049 0.000 1.380 55 I CB -0.388 37.696 38.000 0.141 0.000 1.067 55 I HN 0.349 nan 8.210 nan 0.000 0.413 56 A N 0.745 123.628 122.820 0.104 0.000 1.883 56 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 56 A C 1.914 179.497 177.584 -0.002 0.000 1.186 56 A CA 2.242 54.341 52.037 0.104 0.000 0.624 56 A CB -0.706 18.413 19.000 0.198 0.000 0.822 56 A HN 0.347 nan 8.150 nan 0.000 0.444 57 D N -0.006 120.400 120.400 0.011 0.000 2.123 57 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 57 D C 1.799 178.097 176.300 -0.004 0.000 0.992 57 D CA 1.231 55.230 54.000 -0.001 0.000 0.833 57 D CB -0.329 40.468 40.800 -0.006 0.000 0.954 57 D HN 0.546 nan 8.370 nan 0.000 0.455 58 I N 0.141 120.698 120.570 -0.022 0.000 2.286 58 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 58 I C 2.277 178.422 176.117 0.046 0.000 1.104 58 I CA 0.434 61.735 61.300 0.003 0.000 1.397 58 I CB -0.062 37.940 38.000 0.003 0.000 1.072 58 I HN -0.098 nan 8.210 nan 0.000 0.417 59 V N 0.794 120.642 119.914 -0.111 0.000 2.343 59 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 59 V C 2.505 178.553 176.094 -0.077 0.000 1.051 59 V CA 2.178 64.348 62.300 -0.217 0.000 1.036 59 V CB -0.807 30.523 31.823 -0.822 0.000 0.654 59 V HN 0.528 nan 8.190 nan 0.000 0.451 60 Q N -0.545 119.226 119.800 -0.050 0.000 2.096 60 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 60 Q C 2.261 178.271 176.000 0.017 0.000 0.982 60 Q CA 2.503 58.305 55.803 -0.002 0.000 0.850 60 Q CB -0.432 28.304 28.738 -0.003 0.000 0.901 60 Q HN 0.783 nan 8.270 nan 0.000 0.422 61 Y N 0.128 120.380 120.300 -0.080 0.000 2.181 61 Y HA -0.283 4.267 4.550 -0.000 0.000 0.288 61 Y C 2.060 177.905 175.900 -0.091 0.000 1.146 61 Y CA 2.163 60.197 58.100 -0.110 0.000 1.164 61 Y CB -0.425 37.921 38.460 -0.190 0.000 0.982 61 Y HN 0.285 nan 8.280 nan 0.000 0.515 62 H N 0.187 119.098 119.070 -0.265 0.000 2.389 62 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 62 H C 2.328 177.540 175.328 -0.192 0.000 1.081 62 H CA 1.921 57.789 56.048 -0.299 0.000 1.345 62 H CB -0.236 29.468 29.762 -0.096 0.000 1.393 62 H HN 0.411 nan 8.280 nan 0.000 0.520 63 L N 0.305 121.522 121.223 -0.010 0.000 2.156 63 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 63 L C 2.570 179.462 176.870 0.036 0.000 1.095 63 L CA 0.982 55.809 54.840 -0.022 0.000 0.770 63 L CB -0.296 41.725 42.059 -0.063 0.000 0.914 63 L HN 0.267 nan 8.230 nan 0.000 0.439 64 E N 0.868 121.060 120.200 -0.014 0.000 2.051 64 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 64 E C 2.230 178.788 176.600 -0.070 0.000 0.991 64 E CA 1.223 57.618 56.400 -0.008 0.000 0.799 64 E CB -0.042 29.632 29.700 -0.044 0.000 0.748 64 E HN 0.274 nan 8.360 nan 0.000 0.449 65 L N 0.241 121.342 121.223 -0.203 0.000 2.093 65 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 65 L C 2.198 178.983 176.870 -0.142 0.000 1.085 65 L CA 1.731 56.442 54.840 -0.214 0.000 0.755 65 L CB -0.684 41.163 42.059 -0.353 0.000 0.904 65 L HN 0.310 nan 8.230 nan 0.000 0.435 66 Y N -0.132 120.074 120.300 -0.156 0.000 2.114 66 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 66 Y C 2.406 178.221 175.900 -0.141 0.000 1.143 66 Y CA 2.472 60.521 58.100 -0.085 0.000 1.135 66 Y CB -0.542 37.925 38.460 0.013 0.000 0.980 66 Y HN 0.180 nan 8.280 nan 0.000 0.499 67 T N -0.359 114.295 114.554 0.166 0.000 2.720 67 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 67 T C 2.024 176.687 174.700 -0.062 0.000 1.037 67 T CA 1.752 63.917 62.100 0.110 0.000 1.144 67 T CB -0.523 68.465 68.868 0.199 0.000 0.864 67 T HN 0.371 nan 8.240 nan 0.000 0.444 68 S N 1.419 117.052 115.700 -0.112 0.000 2.383 68 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 68 S C 2.184 176.627 174.600 -0.262 0.000 1.030 68 S CA 1.230 59.341 58.200 -0.149 0.000 1.002 68 S CB -0.280 62.834 63.200 -0.143 0.000 0.829 68 S HN 0.610 nan 8.310 nan 0.000 0.467 69 Q N -1.201 118.296 119.800 -0.506 0.000 2.226 69 Q HA 0.157 4.497 4.340 -0.000 0.000 0.199 69 Q C -0.108 175.412 176.000 -0.801 0.000 0.945 69 Q CA 0.628 55.942 55.803 -0.814 0.000 0.861 69 Q CB 0.246 28.104 28.738 -1.466 0.000 0.953 69 Q HN 0.602 nan 8.270 nan 0.000 0.490 73 T N 3.154 117.820 114.554 0.186 0.000 2.871 73 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 73 T C -1.922 172.868 174.700 0.149 0.000 0.998 73 T CA 0.161 62.361 62.100 0.167 0.000 1.162 73 T CB 0.895 69.858 68.868 0.159 0.000 0.947 73 T HN 0.481 nan 8.240 nan 0.000 0.536 74 P HA 0.287 nan 4.420 nan 0.000 0.286 74 P C -0.225 176.943 177.300 -0.221 0.000 1.261 74 P CA -0.692 62.215 63.100 -0.322 0.000 0.821 74 P CB 1.001 32.229 31.700 -0.786 0.000 1.013 75 S N 0.896 116.486 115.700 -0.184 0.000 2.624 75 S HA 0.124 4.594 4.470 -0.000 0.000 0.263 75 S C 1.275 175.798 174.600 -0.128 0.000 1.287 75 S CA -0.039 58.095 58.200 -0.109 0.000 0.990 75 S CB -0.336 62.815 63.200 -0.080 0.000 0.950 75 S HN 0.458 nan 8.310 nan 0.000 0.561 76 T N 0.538 115.059 114.554 -0.055 0.000 2.867 76 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 76 T C 1.639 176.204 174.700 -0.225 0.000 1.057 76 T CA 1.456 63.538 62.100 -0.030 0.000 1.136 76 T CB -0.453 68.490 68.868 0.124 0.000 0.874 76 T HN 0.793 nan 8.240 nan 0.000 0.466 77 E N 0.617 120.661 120.200 -0.260 0.000 2.051 77 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 77 E C 2.166 178.533 176.600 -0.389 0.000 0.991 77 E CA 1.353 57.458 56.400 -0.493 0.000 0.799 77 E CB -0.072 29.511 29.700 -0.195 0.000 0.748 77 E HN 0.336 nan 8.360 nan 0.000 0.449 78 T N 0.448 114.839 114.554 -0.272 0.000 2.759 78 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 78 T C 1.751 176.299 174.700 -0.254 0.000 1.042 78 T CA 1.318 63.253 62.100 -0.275 0.000 1.140 78 T CB -0.243 68.402 68.868 -0.372 0.000 0.864 78 T HN 0.331 nan 8.240 nan 0.000 0.455 79 A N 1.210 123.900 122.820 -0.216 0.000 1.898 79 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 79 A C 2.594 180.215 177.584 0.061 0.000 1.181 79 A CA 1.661 53.654 52.037 -0.073 0.000 0.620 79 A CB -0.962 18.047 19.000 0.016 0.000 0.819 79 A HN 0.500 nan 8.150 nan 0.000 0.442 80 A N -0.885 121.864 122.820 -0.118 0.000 2.067 80 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 80 A C 2.378 179.924 177.584 -0.063 0.000 1.158 80 A CA 1.957 53.919 52.037 -0.124 0.000 0.661 80 A CB -0.638 18.008 19.000 -0.590 0.000 0.801 80 A HN 0.543 nan 8.150 nan 0.000 0.452 81 S N -0.843 114.778 115.700 -0.132 0.000 2.395 81 S HA -0.065 4.404 4.470 -0.000 0.000 0.225 81 S C 1.847 176.408 174.600 -0.064 0.000 1.027 81 S CA 1.308 59.445 58.200 -0.105 0.000 0.965 81 S CB -0.322 62.792 63.200 -0.143 0.000 0.812 81 S HN 0.271 nan 8.310 nan 0.000 0.482 82 V N 1.236 121.098 119.914 -0.086 0.000 2.358 82 V HA -0.056 4.064 4.120 -0.000 0.000 0.246 82 V C 2.043 178.090 176.094 -0.079 0.000 1.047 82 V CA 1.699 63.915 62.300 -0.140 0.000 1.035 82 V CB -0.879 30.810 31.823 -0.224 0.000 0.658 82 V HN 0.460 nan 8.190 nan 0.000 0.452 83 F N 0.723 120.650 119.950 -0.038 0.000 2.069 83 F HA -0.174 4.353 4.527 0.000 0.000 0.298 83 F C 2.545 178.353 175.800 0.013 0.000 1.113 83 F CA 2.130 60.132 58.000 0.003 0.000 1.214 83 F CB -0.458 38.546 39.000 0.007 0.000 0.978 83 F HN 0.005 nan 8.300 nan 0.000 0.474 84 K N 0.699 121.220 120.400 0.203 0.000 2.063 84 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 84 K C 2.014 178.678 176.600 0.107 0.000 1.048 84 K CA 1.889 58.248 56.287 0.119 0.000 0.928 84 K CB -0.334 32.187 32.500 0.035 0.000 0.713 84 K HN 0.180 nan 8.250 nan 0.000 0.442 85 E N 0.876 121.111 120.200 0.057 0.000 2.051 85 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 85 E C 2.172 178.830 176.600 0.096 0.000 0.991 85 E CA 1.196 57.631 56.400 0.059 0.000 0.799 85 E CB -0.228 29.465 29.700 -0.012 0.000 0.748 85 E HN 0.325 nan 8.360 nan 0.000 0.449 86 L N -0.598 120.667 121.223 0.069 0.000 2.046 86 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 86 L C 2.537 179.468 176.870 0.103 0.000 1.077 86 L CA 1.148 56.032 54.840 0.073 0.000 0.747 86 L CB -0.352 41.735 42.059 0.047 0.000 0.896 86 L HN 0.309 nan 8.230 nan 0.000 0.432 87 C N -1.660 117.725 119.300 0.141 0.000 2.440 87 C HA -0.186 4.274 4.460 -0.000 0.000 0.278 87 C C 2.686 177.761 174.990 0.143 0.000 1.295 87 C CA 0.318 59.421 59.018 0.142 0.000 1.738 87 C CB -0.721 27.118 27.740 0.165 0.000 1.987 87 C HN 0.521 nan 8.230 nan 0.000 0.492 88 Y N 1.924 122.248 120.300 0.039 0.000 2.153 88 Y HA -0.115 4.435 4.550 -0.000 0.000 0.289 88 Y C 2.450 178.362 175.900 0.021 0.000 1.127 88 Y CA 1.898 60.014 58.100 0.026 0.000 1.131 88 Y CB -0.280 38.189 38.460 0.016 0.000 0.995 88 Y HN 0.117 nan 8.280 nan 0.000 0.505 89 E N 0.547 120.797 120.200 0.083 0.000 2.209 89 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 89 E C 0.609 177.171 176.600 -0.064 0.000 0.993 89 E CA 1.268 57.660 56.400 -0.014 0.000 0.819 89 E CB -0.229 29.518 29.700 0.078 0.000 0.745 89 E HN 0.474 nan 8.360 nan 0.000 0.477 90 N N -0.154 118.527 118.700 -0.031 0.000 2.282 90 N HA 0.012 4.752 4.740 -0.000 0.000 0.240 90 N C 0.652 176.142 175.510 -0.034 0.000 1.182 90 N CA 0.066 53.100 53.050 -0.026 0.000 0.874 90 N CB 0.576 39.068 38.487 0.009 0.000 1.126 90 N HN 0.253 nan 8.380 nan 0.000 0.516 91 K N -0.273 120.082 120.400 -0.076 0.000 2.160 91 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 91 K C 0.277 176.852 176.600 -0.041 0.000 1.047 91 K CA 0.958 57.211 56.287 -0.057 0.000 0.930 91 K CB 0.063 32.497 32.500 -0.111 0.000 0.720 91 K HN -0.050 nan 8.250 nan 0.000 0.450 95 L N 0.517 121.749 121.223 0.015 0.000 2.371 95 L HA 0.617 4.957 4.340 -0.000 0.000 0.262 95 L C -0.346 176.543 176.870 0.032 0.000 1.006 95 L CA -0.435 54.422 54.840 0.029 0.000 0.818 95 L CB 2.454 44.538 42.059 0.042 0.000 1.354 95 L HN -0.156 nan 8.230 nan 0.000 0.415 96 T N 1.498 116.076 114.554 0.039 0.000 3.305 96 T HA 0.585 4.935 4.350 -0.000 0.000 0.348 96 T C -0.572 174.157 174.700 0.048 0.000 1.394 96 T CA -0.399 61.724 62.100 0.039 0.000 1.549 96 T CB 0.931 69.818 68.868 0.032 0.000 0.962 96 T HN 0.586 nan 8.240 nan 0.000 0.609 97 A N 1.421 124.277 122.820 0.059 0.000 2.375 97 A HA 0.801 5.121 4.320 -0.000 0.000 0.291 97 A C 0.318 177.940 177.584 0.064 0.000 1.160 97 A CA -0.844 51.234 52.037 0.069 0.000 0.747 97 A CB 0.967 20.024 19.000 0.096 0.000 1.170 97 A HN 0.689 nan 8.150 nan 0.000 0.458 98 G N 2.142 110.971 108.800 0.049 0.000 2.468 98 G HA2 0.562 4.522 3.960 -0.000 0.000 0.320 98 G HA3 0.562 4.522 3.960 -0.000 0.000 0.320 98 G C -0.597 174.314 174.900 0.019 0.000 1.137 98 G CA -0.234 44.889 45.100 0.039 0.000 0.984 98 G HN 0.642 nan 8.290 nan 0.000 0.462 99 I N 2.968 123.537 120.570 -0.002 0.000 2.474 99 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 99 I C -0.499 175.556 176.117 -0.103 0.000 1.005 99 I CA -0.996 60.257 61.300 -0.078 0.000 1.113 99 I CB 2.338 40.235 38.000 -0.170 0.000 1.289 99 I HN 0.142 nan 8.210 nan 0.000 0.436 100 I N 6.481 126.990 120.570 -0.102 0.000 2.354 100 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 100 I C -0.221 175.840 176.117 -0.094 0.000 0.989 100 I CA -0.677 60.587 61.300 -0.059 0.000 1.188 100 I CB 1.637 39.632 38.000 -0.009 0.000 1.342 100 I HN 0.134 nan 8.210 nan 0.000 0.457 101 V N 5.581 125.468 119.914 -0.046 0.000 2.398 101 V HA 0.768 4.888 4.120 -0.000 0.000 0.286 101 V C 0.267 176.453 176.094 0.153 0.000 1.026 101 V CA -0.511 61.785 62.300 -0.008 0.000 0.868 101 V CB 1.545 33.345 31.823 -0.037 0.000 0.982 101 V HN 0.892 nan 8.190 nan 0.000 0.443 102 A N 3.578 126.503 122.820 0.176 0.000 2.422 102 A HA 0.981 5.301 4.320 -0.000 0.000 0.302 102 A C -0.126 177.607 177.584 0.248 0.000 1.041 102 A CA -0.093 52.068 52.037 0.207 0.000 0.708 102 A CB 1.971 21.075 19.000 0.173 0.000 1.257 102 A HN 1.183 nan 8.150 nan 0.000 0.414 103 G N -0.291 108.652 108.800 0.238 0.000 2.690 103 G HA2 0.541 4.501 3.960 -0.000 0.000 0.293 103 G HA3 0.541 4.501 3.960 -0.000 0.000 0.293 103 G C -1.903 173.129 174.900 0.220 0.000 1.399 103 G CA -0.468 44.781 45.100 0.248 0.000 0.890 103 G HN 1.052 nan 8.290 nan 0.000 0.485 104 Y N 1.190 121.572 120.300 0.136 0.000 2.335 104 Y HA 0.577 5.127 4.550 -0.000 0.000 0.338 104 Y C 0.131 176.084 175.900 0.088 0.000 0.977 104 Y CA -0.309 57.844 58.100 0.088 0.000 1.114 104 Y CB 2.223 40.722 38.460 0.065 0.000 1.182 104 Y HN 0.726 nan 8.280 nan 0.000 0.463 105 D N 1.320 121.154 120.400 -0.943 0.000 3.351 105 D HA 0.124 4.764 4.640 -0.000 0.000 0.189 105 D C 0.322 176.060 176.300 -0.937 0.000 1.205 105 D CA 0.689 54.297 54.000 -0.653 0.000 1.458 105 D CB 0.282 40.917 40.800 -0.276 0.000 1.026 105 D HN 0.641 nan 8.370 nan 0.000 0.166 106 N N 0.657 119.285 118.700 -0.121 0.000 2.696 106 N HA -0.382 4.358 4.740 -0.000 0.000 0.241 106 N C 0.687 176.125 175.510 -0.120 0.000 1.107 106 N CA 1.809 54.804 53.050 -0.092 0.000 0.932 106 N CB -0.563 37.888 38.487 -0.060 0.000 1.163 106 N HN 0.617 nan 8.380 nan 0.000 0.595 107 K N -1.229 119.031 120.400 -0.233 0.000 2.546 107 K HA -0.231 4.089 4.320 -0.000 0.000 0.155 107 K C 0.336 176.844 176.600 -0.153 0.000 1.219 107 K CA 1.910 58.083 56.287 -0.191 0.000 0.377 107 K CB -1.628 30.850 32.500 -0.036 0.000 0.691 107 K HN 0.297 nan 8.250 nan 0.000 0.744 108 G N 1.375 110.176 108.800 0.001 0.000 2.367 108 G HA2 0.551 4.511 3.960 -0.000 0.000 0.314 108 G HA3 0.551 4.511 3.960 -0.000 0.000 0.314 108 G C -1.185 173.743 174.900 0.047 0.000 1.130 108 G CA -0.300 44.841 45.100 0.068 0.000 0.864 108 G HN 0.442 nan 8.290 nan 0.000 0.486 109 E N 0.155 120.403 120.200 0.080 0.000 2.314 109 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 109 E C -1.394 175.235 176.600 0.048 0.000 0.884 109 E CA -0.737 55.687 56.400 0.040 0.000 0.753 109 E CB 3.144 32.924 29.700 0.134 0.000 1.213 109 E HN 0.248 nan 8.360 nan 0.000 0.432 110 V N 2.894 122.725 119.914 -0.139 0.000 2.577 110 V HA 0.388 4.508 4.120 -0.000 0.000 0.303 110 V C -1.590 174.308 176.094 -0.328 0.000 1.042 110 V CA -0.768 61.478 62.300 -0.089 0.000 0.872 110 V CB 1.104 32.905 31.823 -0.037 0.000 0.998 110 V HN 0.573 nan 8.190 nan 0.000 0.423 111 Y N 1.722 122.022 120.300 -0.000 0.000 2.338 111 Y HA 0.578 5.128 4.550 0.000 0.000 0.333 111 Y C 0.411 176.300 175.900 -0.018 0.000 0.968 111 Y CA -0.561 57.535 58.100 -0.007 0.000 1.123 111 Y CB 2.268 40.721 38.460 -0.012 0.000 1.165 111 Y HN 0.528 nan 8.280 nan 0.000 0.452 112 T N 5.093 119.716 114.554 0.116 0.000 2.795 112 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 112 T C -0.627 174.159 174.700 0.143 0.000 0.980 112 T CA -0.448 61.703 62.100 0.085 0.000 1.012 112 T CB 0.108 68.996 68.868 0.032 0.000 0.936 112 T HN 0.534 nan 8.240 nan 0.000 0.457 113 I N 8.776 129.399 120.570 0.089 0.000 2.502 113 I HA 0.324 4.494 4.170 -0.000 0.000 0.276 113 I C -1.970 174.206 176.117 0.099 0.000 1.057 113 I CA -2.206 59.157 61.300 0.105 0.000 1.163 113 I CB 1.748 39.790 38.000 0.069 0.000 1.288 113 I HN 0.460 nan 8.210 nan 0.000 0.479 114 P HA 0.104 nan 4.420 nan 0.000 0.277 114 P C 0.964 178.320 177.300 0.094 0.000 1.276 114 P CA -0.502 62.656 63.100 0.096 0.000 0.788 114 P CB 1.389 33.147 31.700 0.097 0.000 1.114 115 L N 0.764 122.030 121.223 0.071 0.000 1.997 115 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 115 L C 2.814 179.730 176.870 0.076 0.000 1.074 115 L CA 2.800 57.678 54.840 0.064 0.000 0.763 115 L CB -2.232 39.854 42.059 0.045 0.000 0.890 115 L HN 0.613 nan 8.230 nan 0.000 0.434 116 G N -2.202 106.651 108.800 0.089 0.000 2.450 116 G HA2 0.074 4.034 3.960 -0.000 0.000 0.220 116 G HA3 0.074 4.034 3.960 -0.000 0.000 0.220 116 G C 1.227 176.221 174.900 0.157 0.000 1.130 116 G CA 1.012 46.174 45.100 0.104 0.000 0.760 116 G HN 0.791 nan 8.290 nan 0.000 0.557 117 G N -1.123 107.781 108.800 0.173 0.000 2.175 117 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.182 117 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.182 117 G C 0.472 175.476 174.900 0.172 0.000 1.003 117 G CA 0.668 45.901 45.100 0.222 0.000 0.666 117 G HN 1.399 nan 8.290 nan 0.000 0.506 118 S N -0.699 115.075 115.700 0.124 0.000 2.645 118 S HA 0.806 5.276 4.470 -0.000 0.000 0.266 118 S C 0.213 174.754 174.600 -0.099 0.000 1.258 118 S CA -0.038 58.150 58.200 -0.018 0.000 0.990 118 S CB 2.405 65.616 63.200 0.018 0.000 0.967 118 S HN 1.314 nan 8.310 nan 0.000 0.556 119 V N 1.156 120.880 119.914 -0.316 0.000 2.680 119 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 119 V C -0.747 175.022 176.094 -0.542 0.000 1.052 119 V CA -0.739 61.423 62.300 -0.229 0.000 0.908 119 V CB 1.395 33.175 31.823 -0.072 0.000 1.001 119 V HN 0.987 nan 8.190 nan 0.000 0.431 120 H N 2.340 121.449 119.070 0.065 0.000 3.018 120 H HA 0.394 4.950 4.556 -0.000 0.000 0.334 120 H C -0.901 174.398 175.328 -0.048 0.000 0.983 120 H CA -0.686 55.367 56.048 0.007 0.000 1.363 120 H CB 2.444 32.191 29.762 -0.025 0.000 1.668 120 H HN 0.690 nan 8.280 nan 0.000 0.513 121 K N 4.566 124.944 120.400 -0.037 0.000 2.248 121 K HA 0.528 4.848 4.320 -0.000 0.000 0.281 121 K C -1.021 175.449 176.600 -0.217 0.000 1.054 121 K CA -0.307 55.781 56.287 -0.331 0.000 0.903 121 K CB 0.544 32.800 32.500 -0.406 0.000 1.077 121 K HN 0.454 nan 8.250 nan 0.000 0.474 122 L N 4.636 125.709 121.223 -0.251 0.000 2.403 122 L HA 0.429 4.769 4.340 -0.000 0.000 0.253 122 L C -2.003 174.765 176.870 -0.170 0.000 1.045 122 L CA -2.225 52.496 54.840 -0.199 0.000 0.845 122 L CB 2.077 43.983 42.059 -0.254 0.000 1.447 122 L HN 0.462 nan 8.230 nan 0.000 0.411 123 P HA -0.047 nan 4.420 nan 0.000 0.219 123 P C -1.276 176.026 177.300 0.004 0.000 1.150 123 P CA 1.122 64.232 63.100 0.016 0.000 0.814 123 P CB 0.137 31.914 31.700 0.128 0.000 0.787 124 Y N -3.844 116.257 120.300 -0.333 0.000 2.702 124 Y HA 0.716 5.266 4.550 -0.000 0.000 0.336 124 Y C -2.072 173.698 175.900 -0.217 0.000 1.203 124 Y CA -1.921 56.014 58.100 -0.275 0.000 1.072 124 Y CB 0.402 38.583 38.460 -0.465 0.000 1.327 124 Y HN -0.123 nan 8.280 nan 0.000 0.456 125 A N 2.291 124.979 122.820 -0.219 0.000 2.594 125 A HA 0.820 5.140 4.320 -0.000 0.000 0.295 125 A C -1.565 175.963 177.584 -0.094 0.000 1.071 125 A CA -0.512 51.344 52.037 -0.302 0.000 0.685 125 A CB 1.312 20.198 19.000 -0.191 0.000 1.285 125 A HN 1.353 nan 8.150 nan 0.000 0.405 126 I N -1.532 118.944 120.570 -0.156 0.000 2.740 126 I HA 0.997 5.167 4.170 -0.000 0.000 0.303 126 I C -0.157 175.902 176.117 -0.096 0.000 1.044 126 I CA -0.966 60.268 61.300 -0.110 0.000 1.064 126 I CB 2.159 40.049 38.000 -0.183 0.000 1.249 126 I HN 1.158 nan 8.210 nan 0.000 0.433 127 A N 2.819 125.614 122.820 -0.042 0.000 2.581 127 A HA 0.973 5.293 4.320 -0.000 0.000 0.290 127 A C -0.256 177.336 177.584 0.013 0.000 1.119 127 A CA -0.317 51.718 52.037 -0.004 0.000 0.670 127 A CB 0.897 19.898 19.000 0.001 0.000 1.280 127 A HN 2.294 nan 8.150 nan 0.000 0.425 128 G N -0.884 107.932 108.800 0.026 0.000 2.619 128 G HA2 0.311 4.271 3.960 -0.000 0.000 0.686 128 G HA3 0.311 4.271 3.960 -0.000 0.000 0.686 128 G C 0.754 175.671 174.900 0.030 0.000 1.256 128 G CA 0.398 45.517 45.100 0.030 0.000 0.826 128 G HN 2.259 nan 8.290 nan 0.000 0.619 129 S N -0.624 115.097 115.700 0.035 0.000 2.402 129 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 129 S C 2.481 177.098 174.600 0.029 0.000 1.030 129 S CA 2.189 60.405 58.200 0.027 0.000 1.003 129 S CB -0.400 62.838 63.200 0.063 0.000 0.813 129 S HN 2.195 nan 8.310 nan 0.000 0.477 130 G N 1.495 110.355 108.800 0.101 0.000 2.572 130 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.216 130 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.216 130 G C 1.620 176.601 174.900 0.134 0.000 1.133 130 G CA 0.768 45.993 45.100 0.209 0.000 0.791 130 G HN 0.754 nan 8.290 nan 0.000 0.538 131 S N 1.445 117.174 115.700 0.049 0.000 2.383 131 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 131 S C 2.480 177.148 174.600 0.114 0.000 1.030 131 S CA 2.257 60.478 58.200 0.035 0.000 1.002 131 S CB -1.222 61.983 63.200 0.008 0.000 0.829 131 S HN 0.529 nan 8.310 nan 0.000 0.467 132 T N -0.144 114.414 114.554 0.007 0.000 2.737 132 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 132 T C 1.384 176.070 174.700 -0.023 0.000 1.040 132 T CA 1.384 63.459 62.100 -0.042 0.000 1.142 132 T CB -1.076 67.500 68.868 -0.486 0.000 0.861 132 T HN 0.399 nan 8.240 nan 0.000 0.456 133 F N 2.110 122.167 119.950 0.179 0.000 2.451 133 F HA 0.300 4.827 4.527 -0.000 0.000 0.299 133 F C 1.897 177.790 175.800 0.155 0.000 1.101 133 F CA -0.298 57.774 58.000 0.120 0.000 1.436 133 F CB -0.598 38.481 39.000 0.133 0.000 1.074 133 F HN 0.396 nan 8.300 nan 0.000 0.553 134 I N -5.142 115.613 120.570 0.307 0.000 3.856 134 I HA 0.183 4.353 4.170 -0.000 0.000 0.330 134 I C 1.100 177.342 176.117 0.209 0.000 1.546 134 I CA -0.229 61.221 61.300 0.250 0.000 1.132 134 I CB -0.765 37.328 38.000 0.153 0.000 1.157 134 I HN -0.103 nan 8.210 nan 0.000 0.440 135 Y N 2.520 122.907 120.300 0.146 0.000 2.163 135 Y HA -0.028 4.522 4.550 -0.000 0.000 0.288 135 Y C 2.669 178.665 175.900 0.160 0.000 1.136 135 Y CA 2.358 60.535 58.100 0.128 0.000 1.147 135 Y CB -0.279 38.214 38.460 0.055 0.000 0.987 135 Y HN 0.335 nan 8.280 nan 0.000 0.509 136 G N -1.512 107.471 108.800 0.304 0.000 2.404 136 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.215 136 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.215 136 G C 1.519 176.549 174.900 0.217 0.000 1.174 136 G CA 0.916 46.150 45.100 0.223 0.000 0.780 136 G HN 0.457 nan 8.290 nan 0.000 0.537 137 Y N 1.008 121.400 120.300 0.154 0.000 2.097 137 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 137 Y C 2.939 178.952 175.900 0.187 0.000 1.152 137 Y CA 1.823 60.013 58.100 0.150 0.000 1.136 137 Y CB -0.595 37.950 38.460 0.141 0.000 0.975 137 Y HN 0.249 nan 8.280 nan 0.000 0.498 138 C N 0.035 119.530 119.300 0.326 0.000 2.425 138 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 138 C C 2.446 177.590 174.990 0.257 0.000 1.280 138 C CA 1.450 60.674 59.018 0.343 0.000 1.744 138 C CB -1.233 26.700 27.740 0.320 0.000 1.989 138 C HN 0.692 nan 8.230 nan 0.000 0.491 139 D N 0.454 120.991 120.400 0.228 0.000 2.178 139 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 139 D C 2.169 178.533 176.300 0.107 0.000 0.974 139 D CA 1.060 55.189 54.000 0.214 0.000 0.841 139 D CB 0.003 40.921 40.800 0.196 0.000 0.953 139 D HN 0.263 nan 8.370 nan 0.000 0.478 140 K N -0.215 120.201 120.400 0.026 0.000 2.361 140 K HA 0.093 4.413 4.320 -0.000 0.000 0.196 140 K C 0.708 177.223 176.600 -0.142 0.000 1.039 140 K CA 0.411 56.667 56.287 -0.053 0.000 1.001 140 K CB 0.123 32.582 32.500 -0.067 0.000 0.795 140 K HN 0.184 nan 8.250 nan 0.000 0.495 141 N N -0.552 118.039 118.700 -0.181 0.000 2.171 141 N HA 0.056 4.796 4.740 -0.000 0.000 0.212 141 N C -0.438 174.840 175.510 -0.387 0.000 1.184 141 N CA -0.262 52.640 53.050 -0.246 0.000 0.888 141 N CB 0.358 38.652 38.487 -0.321 0.000 1.038 141 N HN -0.014 nan 8.380 nan 0.000 0.517 142 F N 1.757 121.376 119.950 -0.552 0.000 2.384 142 F HA 0.486 5.013 4.527 -0.000 0.000 0.338 142 F C -0.004 175.505 175.800 -0.485 0.000 1.103 142 F CA -0.527 56.930 58.000 -0.905 0.000 1.157 142 F CB 0.612 39.023 39.000 -0.981 0.000 1.167 142 F HN -0.248 nan 8.300 nan 0.000 0.529 143 R N 3.839 123.365 120.500 -1.623 0.000 2.698 143 R HA 0.256 4.596 4.340 -0.000 0.000 0.275 143 R C -1.086 174.367 176.300 -1.411 0.000 1.001 143 R CA -1.036 54.399 56.100 -1.109 0.000 0.896 143 R CB 2.180 32.121 30.300 -0.598 0.000 1.218 143 R HN 0.685 nan 8.270 nan 0.000 0.462 144 E N 0.933 120.678 120.200 -0.758 0.000 2.373 144 E HA 0.074 4.424 4.350 -0.000 0.000 0.263 144 E C -0.465 176.004 176.600 -0.218 0.000 1.073 144 E CA -0.143 56.036 56.400 -0.369 0.000 0.894 144 E CB 0.450 30.105 29.700 -0.075 0.000 1.008 144 E HN 0.509 nan 8.360 nan 0.000 0.420 145 N N 1.129 119.787 118.700 -0.071 0.000 2.727 145 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 145 N C -0.662 174.841 175.510 -0.012 0.000 1.048 145 N CA 0.191 53.231 53.050 -0.016 0.000 0.714 145 N CB -0.944 37.525 38.487 -0.029 0.000 0.959 145 N HN 0.376 nan 8.380 nan 0.000 0.544 146 M N -0.176 119.415 119.600 -0.015 0.000 2.036 146 M HA 0.183 4.663 4.480 -0.000 0.000 0.276 146 M C 1.194 177.577 176.300 0.137 0.000 1.262 146 M CA -0.105 55.179 55.300 -0.027 0.000 1.097 146 M CB 0.465 32.990 32.600 -0.125 0.000 1.386 146 M HN 0.295 nan 8.290 nan 0.000 0.482 147 S N -0.584 115.160 115.700 0.073 0.000 2.693 147 S HA 0.269 4.739 4.470 -0.000 0.000 0.276 147 S C 0.683 175.281 174.600 -0.004 0.000 1.192 147 S CA -0.903 57.379 58.200 0.136 0.000 0.994 147 S CB 1.394 64.625 63.200 0.051 0.000 1.012 147 S HN 0.777 nan 8.310 nan 0.000 0.550 148 K N 0.911 121.308 120.400 -0.005 0.000 2.089 148 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 148 K C 1.668 178.102 176.600 -0.276 0.000 1.048 148 K CA 2.223 58.282 56.287 -0.379 0.000 0.926 148 K CB -0.425 32.024 32.500 -0.084 0.000 0.714 148 K HN 0.809 nan 8.250 nan 0.000 0.448 149 E N 0.513 120.642 120.200 -0.119 0.000 2.072 149 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 149 E C 1.956 178.515 176.600 -0.069 0.000 0.985 149 E CA 1.524 57.876 56.400 -0.079 0.000 0.801 149 E CB -0.062 29.615 29.700 -0.038 0.000 0.750 149 E HN 0.448 nan 8.360 nan 0.000 0.452 150 E N 0.444 120.602 120.200 -0.071 0.000 2.110 150 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 150 E C 2.014 178.594 176.600 -0.035 0.000 0.988 150 E CA 1.453 57.819 56.400 -0.056 0.000 0.804 150 E CB -0.113 29.540 29.700 -0.079 0.000 0.745 150 E HN 0.206 nan 8.360 nan 0.000 0.458 151 T N 0.808 115.297 114.554 -0.108 0.000 2.770 151 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 151 T C 2.139 176.841 174.700 0.003 0.000 1.039 151 T CA 0.830 62.892 62.100 -0.063 0.000 1.142 151 T CB -0.183 68.483 68.868 -0.337 0.000 0.868 151 T HN -0.029 nan 8.240 nan 0.000 0.435 152 V N 2.161 122.016 119.914 -0.098 0.000 2.392 152 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 152 V C 2.296 178.413 176.094 0.038 0.000 1.059 152 V CA 1.754 64.023 62.300 -0.050 0.000 1.051 152 V CB -0.539 31.236 31.823 -0.079 0.000 0.658 152 V HN 0.429 nan 8.190 nan 0.000 0.455 153 D N -0.817 119.633 120.400 0.083 0.000 2.123 153 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 153 D C 1.847 178.337 176.300 0.316 0.000 0.976 153 D CA 1.023 55.141 54.000 0.197 0.000 0.831 153 D CB -0.252 40.632 40.800 0.141 0.000 0.974 153 D HN 0.458 nan 8.370 nan 0.000 0.469 154 F N 1.567 121.558 119.950 0.069 0.000 2.102 154 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 154 F C 2.088 177.976 175.800 0.147 0.000 1.105 154 F CA 1.150 59.208 58.000 0.096 0.000 1.239 154 F CB -0.435 38.578 39.000 0.022 0.000 0.991 154 F HN -0.133 nan 8.300 nan 0.000 0.474 155 I N 0.180 120.727 120.570 -0.038 0.000 2.315 155 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 155 I C 2.505 178.557 176.117 -0.107 0.000 1.117 155 I CA 1.495 62.692 61.300 -0.172 0.000 1.404 155 I CB -0.518 37.452 38.000 -0.049 0.000 1.071 155 I HN 0.139 nan 8.210 nan 0.000 0.419 156 K N 0.278 120.666 120.400 -0.020 0.000 2.057 156 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 156 K C 2.124 178.652 176.600 -0.120 0.000 1.050 156 K CA 1.577 57.827 56.287 -0.061 0.000 0.935 156 K CB -0.036 32.438 32.500 -0.044 0.000 0.715 156 K HN 0.300 nan 8.250 nan 0.000 0.439 157 H N -0.466 118.553 119.070 -0.085 0.000 2.299 157 H HA 0.012 4.568 4.556 -0.000 0.000 0.302 157 H C 2.261 177.415 175.328 -0.292 0.000 1.078 157 H CA 1.909 57.881 56.048 -0.127 0.000 1.323 157 H CB -0.165 29.616 29.762 0.031 0.000 1.381 157 H HN 0.119 nan 8.280 nan 0.000 0.498 158 S N 0.262 115.866 115.700 -0.160 0.000 2.359 158 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 158 S C 2.199 176.685 174.600 -0.192 0.000 1.039 158 S CA 1.256 59.299 58.200 -0.262 0.000 1.042 158 S CB -0.369 62.619 63.200 -0.354 0.000 0.915 158 S HN 0.261 nan 8.310 nan 0.000 0.439 159 L N 1.682 122.809 121.223 -0.159 0.000 2.217 159 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 159 L C 2.696 179.498 176.870 -0.113 0.000 1.107 159 L CA 1.207 55.983 54.840 -0.107 0.000 0.783 159 L CB -0.731 41.273 42.059 -0.090 0.000 0.919 159 L HN 0.448 nan 8.230 nan 0.000 0.442 160 S N -1.138 114.467 115.700 -0.159 0.000 2.387 160 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 160 S C 1.943 176.431 174.600 -0.187 0.000 1.026 160 S CA 0.519 58.612 58.200 -0.177 0.000 0.972 160 S CB -0.159 62.909 63.200 -0.221 0.000 0.814 160 S HN 0.360 nan 8.310 nan 0.000 0.477 161 Q N 1.384 121.074 119.800 -0.184 0.000 2.079 161 Q HA 0.145 4.485 4.340 -0.000 0.000 0.200 161 Q C 2.636 178.644 176.000 0.014 0.000 0.974 161 Q CA 1.599 57.327 55.803 -0.124 0.000 0.840 161 Q CB -0.981 27.688 28.738 -0.115 0.000 0.898 161 Q HN 0.718 nan 8.270 nan 0.000 0.430 162 A N 0.891 123.742 122.820 0.051 0.000 1.908 162 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 162 A C 2.156 179.800 177.584 0.100 0.000 1.181 162 A CA 1.220 53.359 52.037 0.169 0.000 0.627 162 A CB -0.713 18.356 19.000 0.115 0.000 0.818 162 A HN 0.331 nan 8.150 nan 0.000 0.445 163 I N -0.650 119.911 120.570 -0.015 0.000 2.361 163 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 163 I C 2.523 178.557 176.117 -0.138 0.000 1.133 163 I CA 1.763 63.030 61.300 -0.056 0.000 1.413 163 I CB -0.204 37.744 38.000 -0.086 0.000 1.073 163 I HN 0.424 nan 8.210 nan 0.000 0.424 164 K N 0.596 120.840 120.400 -0.261 0.000 2.057 164 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 164 K C 1.830 178.074 176.600 -0.594 0.000 1.049 164 K CA 1.798 57.773 56.287 -0.519 0.000 0.931 164 K CB -0.153 31.871 32.500 -0.793 0.000 0.714 164 K HN 0.313 nan 8.250 nan 0.000 0.440 165 W N 0.481 121.634 121.300 -0.244 0.000 2.762 165 W HA 0.118 4.778 4.660 -0.000 0.000 0.265 165 W C 0.134 176.375 176.519 -0.464 0.000 1.263 165 W CA -0.751 56.305 57.345 -0.482 0.000 1.411 165 W CB 0.295 29.217 29.460 -0.896 0.000 1.065 165 W HN 0.029 nan 8.180 nan 0.000 0.609 166 D N -0.330 120.094 120.400 0.039 0.000 2.317 166 D HA 0.219 4.859 4.640 -0.000 0.000 0.234 166 D C 1.418 177.781 176.300 0.104 0.000 1.112 166 D CA -0.008 54.118 54.000 0.210 0.000 0.840 166 D CB 1.489 42.535 40.800 0.410 0.000 1.078 166 D HN 0.048 nan 8.370 nan 0.000 0.486 167 G N 2.098 110.954 108.800 0.093 0.000 2.498 167 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 167 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 167 G C 1.157 176.086 174.900 0.049 0.000 1.119 167 G CA 0.251 45.382 45.100 0.050 0.000 0.766 167 G HN 0.491 nan 8.290 nan 0.000 0.552 168 S N -0.028 115.720 115.700 0.079 0.000 2.593 168 S HA 0.260 4.730 4.470 -0.000 0.000 0.217 168 S C 0.780 175.408 174.600 0.046 0.000 0.966 168 S CA -0.175 58.061 58.200 0.059 0.000 0.914 168 S CB 0.313 63.557 63.200 0.073 0.000 0.776 168 S HN 0.211 nan 8.310 nan 0.000 0.523 169 S N 0.240 115.969 115.700 0.048 0.000 2.568 169 S HA 0.873 5.343 4.470 -0.000 0.000 0.302 169 S C 0.291 174.888 174.600 -0.005 0.000 1.082 169 S CA -0.404 57.813 58.200 0.029 0.000 1.009 169 S CB 1.993 65.226 63.200 0.054 0.000 1.069 169 S HN 0.546 nan 8.310 nan 0.000 0.500 170 G N -0.340 108.447 108.800 -0.021 0.000 2.356 170 G HA2 0.538 4.498 3.960 -0.000 0.000 0.288 170 G HA3 0.538 4.498 3.960 -0.000 0.000 0.288 170 G C -0.066 174.808 174.900 -0.043 0.000 1.302 170 G CA 0.257 45.332 45.100 -0.042 0.000 0.887 170 G HN 1.679 nan 8.290 nan 0.000 0.521 171 G N -1.920 106.849 108.800 -0.051 0.000 2.496 171 G HA2 0.320 4.280 3.960 -0.000 0.000 0.243 171 G HA3 0.320 4.280 3.960 -0.000 0.000 0.243 171 G C 0.740 175.612 174.900 -0.046 0.000 1.176 171 G CA 1.464 46.536 45.100 -0.047 0.000 0.940 171 G HN 2.390 nan 8.290 nan 0.000 0.573 172 V N -0.894 118.998 119.914 -0.038 0.000 2.973 172 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 172 V C 0.763 176.835 176.094 -0.036 0.000 1.066 172 V CA -1.028 61.249 62.300 -0.038 0.000 1.021 172 V CB 1.621 33.426 31.823 -0.029 0.000 1.076 172 V HN 0.915 nan 8.190 nan 0.000 0.462 173 I N 2.516 123.061 120.570 -0.042 0.000 2.321 173 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 173 I C 0.375 176.473 176.117 -0.032 0.000 0.998 173 I CA -0.403 60.872 61.300 -0.041 0.000 1.227 173 I CB 1.233 39.199 38.000 -0.058 0.000 1.368 173 I HN 0.666 nan 8.210 nan 0.000 0.466 174 R N 6.861 127.349 120.500 -0.020 0.000 2.604 174 R HA 0.786 5.126 4.340 -0.000 0.000 0.287 174 R C -0.880 175.406 176.300 -0.023 0.000 0.970 174 R CA -0.741 55.351 56.100 -0.014 0.000 0.946 174 R CB 2.216 32.522 30.300 0.009 0.000 1.127 174 R HN 0.536 nan 8.270 nan 0.000 0.473 175 M N 1.306 120.882 119.600 -0.040 0.000 2.550 175 M HA 0.456 4.936 4.480 -0.000 0.000 0.292 175 M C -1.333 174.902 176.300 -0.108 0.000 1.221 175 M CA -1.076 54.187 55.300 -0.061 0.000 0.873 175 M CB 2.932 35.494 32.600 -0.064 0.000 1.727 175 M HN 0.218 nan 8.290 nan 0.000 0.459 176 V N 2.441 122.261 119.914 -0.156 0.000 2.524 176 V HA 0.430 4.550 4.120 -0.000 0.000 0.297 176 V C -0.837 175.114 176.094 -0.238 0.000 1.035 176 V CA -0.746 61.372 62.300 -0.304 0.000 0.867 176 V CB 2.231 33.709 31.823 -0.575 0.000 1.004 176 V HN 0.633 nan 8.190 nan 0.000 0.426 177 V N 6.385 126.180 119.914 -0.197 0.000 2.439 177 V HA 0.520 4.640 4.120 -0.000 0.000 0.282 177 V C -0.522 175.511 176.094 -0.103 0.000 1.039 177 V CA -0.608 61.639 62.300 -0.089 0.000 0.913 177 V CB 1.535 33.327 31.823 -0.051 0.000 0.983 177 V HN 0.525 nan 8.190 nan 0.000 0.460 178 L N 5.596 126.815 121.223 -0.007 0.000 2.343 178 L HA 0.778 5.118 4.340 -0.000 0.000 0.278 178 L C 0.234 177.055 176.870 -0.081 0.000 0.996 178 L CA 0.331 55.160 54.840 -0.018 0.000 0.831 178 L CB 1.639 43.740 42.059 0.069 0.000 1.232 178 L HN 1.021 nan 8.230 nan 0.000 0.413 179 T N -1.068 113.280 114.554 -0.344 0.000 2.754 179 T HA 0.643 4.993 4.350 -0.000 0.000 0.296 179 T C 0.873 174.915 174.700 -1.096 0.000 1.205 179 T CA -0.101 61.494 62.100 -0.842 0.000 1.009 179 T CB 1.229 69.880 68.868 -0.361 0.000 1.368 179 T HN 0.295 nan 8.240 nan 0.000 0.509 180 A N 0.131 122.286 122.820 -1.108 0.000 2.070 180 A HA 0.493 4.813 4.320 -0.000 0.000 0.220 180 A C 1.551 179.021 177.584 -0.189 0.000 1.159 180 A CA 1.218 52.994 52.037 -0.435 0.000 0.656 180 A CB -1.415 17.524 19.000 -0.101 0.000 0.800 180 A HN 1.345 nan 8.150 nan 0.000 0.453 184 V N 1.086 120.990 119.914 -0.017 0.000 2.443 184 V HA 0.635 4.755 4.120 -0.000 0.000 0.293 184 V C -0.532 175.519 176.094 -0.073 0.000 1.021 184 V CA -0.523 61.742 62.300 -0.060 0.000 0.848 184 V CB 1.412 33.241 31.823 0.010 0.000 0.998 184 V HN 0.734 nan 8.190 nan 0.000 0.424 185 E N 4.503 124.634 120.200 -0.114 0.000 2.176 185 E HA 0.468 4.818 4.350 -0.000 0.000 0.267 185 E C -0.761 175.763 176.600 -0.127 0.000 0.893 185 E CA -0.893 55.453 56.400 -0.090 0.000 0.761 185 E CB 1.308 30.969 29.700 -0.065 0.000 1.133 185 E HN 0.483 nan 8.360 nan 0.000 0.409 186 R N 4.162 124.609 120.500 -0.089 0.000 2.349 186 R HA 0.490 4.830 4.340 -0.000 0.000 0.299 186 R C -0.335 175.930 176.300 -0.058 0.000 1.027 186 R CA -0.301 55.749 56.100 -0.083 0.000 0.958 186 R CB 0.745 31.027 30.300 -0.030 0.000 1.047 186 R HN 0.570 nan 8.270 nan 0.000 0.468 187 L N 0.000 121.187 121.223 -0.060 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 187 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502