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 2gpl_1_2 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 68.891 68.868 0.038 0.000 0.612 2 S N 3.010 118.735 115.700 0.041 0.000 2.605 2 S HA 0.821 5.291 4.470 0.000 0.000 0.308 2 S C -0.414 174.200 174.600 0.023 0.000 1.113 2 S CA -0.797 57.426 58.200 0.038 0.000 1.049 2 S CB 0.457 63.683 63.200 0.044 0.000 1.001 2 S HN 0.720 nan 8.310 nan 0.000 0.480 3 I N 0.910 121.491 120.570 0.019 0.000 2.802 3 I HA 0.811 4.981 4.170 0.000 0.000 0.298 3 I C -0.886 175.238 176.117 0.012 0.000 1.176 3 I CA -1.169 60.142 61.300 0.019 0.000 1.025 3 I CB 2.131 40.147 38.000 0.027 0.000 1.243 3 I HN 0.715 nan 8.210 nan 0.000 0.424 4 M N 3.684 123.297 119.600 0.022 0.000 2.603 4 M HA 0.939 5.419 4.480 0.000 0.000 0.275 4 M C -2.022 174.320 176.300 0.069 0.000 1.226 4 M CA -0.677 54.645 55.300 0.038 0.000 0.870 4 M CB 2.440 35.060 32.600 0.034 0.000 1.716 4 M HN 0.827 nan 8.290 nan 0.000 0.482 5 A N 1.708 124.590 122.820 0.103 0.000 2.381 5 A HA 0.788 5.108 4.320 0.000 0.000 0.299 5 A C -1.405 176.300 177.584 0.201 0.000 1.049 5 A CA -0.693 51.421 52.037 0.128 0.000 0.715 5 A CB 1.777 20.835 19.000 0.096 0.000 1.222 5 A HN 0.737 nan 8.150 nan 0.000 0.428 6 V N 2.041 122.105 119.914 0.251 0.000 2.487 6 V HA 0.644 4.764 4.120 0.000 0.000 0.298 6 V C 0.447 176.759 176.094 0.364 0.000 1.028 6 V CA -0.351 62.158 62.300 0.347 0.000 0.860 6 V CB 1.768 33.858 31.823 0.445 0.000 0.991 6 V HN 1.053 nan 8.190 nan 0.000 0.427 7 T N 2.357 117.117 114.554 0.344 0.000 2.845 7 T HA 0.792 5.142 4.350 0.000 0.000 0.288 7 T C -0.624 174.301 174.700 0.375 0.000 0.980 7 T CA -0.337 61.931 62.100 0.281 0.000 1.071 7 T CB 1.004 69.972 68.868 0.165 0.000 0.941 7 T HN 0.713 nan 8.240 nan 0.000 0.487 8 F N -0.546 119.475 119.950 0.118 0.000 2.706 8 F HA 0.623 5.150 4.527 0.000 0.000 0.328 8 F C 0.062 175.890 175.800 0.046 0.000 1.123 8 F CA -1.948 56.087 58.000 0.059 0.000 0.978 8 F CB 1.402 40.422 39.000 0.034 0.000 1.404 8 F HN 0.631 nan 8.300 nan 0.000 0.497 9 K N 2.412 122.891 120.400 0.132 0.000 2.216 9 K HA -0.165 4.155 4.320 0.000 0.000 0.252 9 K C 0.816 177.296 176.600 -0.200 0.000 1.335 9 K CA 0.147 56.438 56.287 0.006 0.000 1.323 9 K CB 0.156 32.736 32.500 0.133 0.000 0.776 9 K HN 0.672 nan 8.250 nan 0.000 0.491 10 K N 3.340 123.670 120.400 -0.117 0.000 3.060 10 K HA -0.154 4.166 4.320 0.000 0.000 0.226 10 K C 0.299 176.845 176.600 -0.090 0.000 0.756 10 K CA 1.063 57.307 56.287 -0.072 0.000 0.933 10 K CB -0.698 31.778 32.500 -0.040 0.000 0.792 10 K HN 0.774 nan 8.250 nan 0.000 0.441 11 G N -1.346 106.875 108.800 -0.965 0.000 3.088 11 G HA2 0.409 4.370 3.960 0.000 0.000 0.197 11 G HA3 0.409 4.370 3.960 0.000 0.000 0.197 11 G C -0.842 173.834 174.900 -0.375 0.000 1.611 11 G CA 0.149 45.002 45.100 -0.411 0.000 0.771 11 G HN 0.187 nan 8.290 nan 0.000 0.789 12 V N -0.129 119.733 119.914 -0.087 0.000 3.167 12 V HA 0.640 4.760 4.120 0.000 0.000 0.293 12 V C -1.805 174.480 176.094 0.319 0.000 1.379 12 V CA -0.775 61.658 62.300 0.222 0.000 1.019 12 V CB 2.074 33.995 31.823 0.163 0.000 1.115 12 V HN 0.522 nan 8.190 nan 0.000 0.442 13 I N 5.242 125.997 120.570 0.308 0.000 2.582 13 I HA 0.527 4.697 4.170 0.000 0.000 0.292 13 I C -1.380 174.801 176.117 0.107 0.000 1.066 13 I CA -0.802 60.595 61.300 0.162 0.000 1.053 13 I CB 2.020 40.087 38.000 0.113 0.000 1.241 13 I HN 0.365 nan 8.210 nan 0.000 0.421 14 L N 4.534 125.779 121.223 0.037 0.000 2.317 14 L HA 0.845 5.185 4.340 0.000 0.000 0.281 14 L C 0.354 177.237 176.870 0.021 0.000 1.024 14 L CA -0.011 54.856 54.840 0.045 0.000 0.810 14 L CB 1.769 43.859 42.059 0.053 0.000 1.240 14 L HN 0.699 nan 8.230 nan 0.000 0.427 15 G N 0.903 109.722 108.800 0.031 0.000 2.619 15 G HA2 0.915 4.875 3.960 0.000 0.000 0.296 15 G HA3 0.915 4.875 3.960 0.000 0.000 0.296 15 G C -1.841 173.070 174.900 0.019 0.000 1.334 15 G CA -0.208 44.900 45.100 0.013 0.000 0.934 15 G HN 0.860 nan 8.290 nan 0.000 0.476 16 A N 0.774 123.602 122.820 0.013 0.000 2.586 16 A HA 0.667 4.987 4.320 0.000 0.000 0.291 16 A C -1.313 176.276 177.584 0.009 0.000 1.062 16 A CA -0.628 51.420 52.037 0.018 0.000 0.666 16 A CB 1.342 20.365 19.000 0.038 0.000 1.281 16 A HN 0.963 nan 8.150 nan 0.000 0.421 17 D N 0.475 120.880 120.400 0.008 0.000 2.264 17 D HA 0.627 5.267 4.640 0.000 0.000 0.249 17 D C 0.920 177.224 176.300 0.006 0.000 1.070 17 D CA 0.333 54.333 54.000 -0.000 0.000 0.912 17 D CB 1.624 42.424 40.800 -0.001 0.000 1.193 17 D HN 0.952 nan 8.370 nan 0.000 0.427 18 L N -0.438 120.691 121.223 -0.157 0.000 2.155 18 L HA -0.178 4.162 4.340 0.000 0.000 0.495 18 L C 0.468 177.260 176.870 -0.130 0.000 1.263 18 L CA 0.677 55.398 54.840 -0.199 0.000 3.265 18 L CB -1.072 40.686 42.059 -0.501 0.000 1.006 18 L HN 0.884 nan 8.230 nan 0.000 0.808 19 R N 0.547 121.042 120.500 -0.010 0.000 8.489 19 R HA 0.139 4.479 4.340 0.000 0.000 0.247 19 R C -1.407 174.886 176.300 -0.012 0.000 0.818 19 R CA 0.619 56.706 56.100 -0.022 0.000 2.069 19 R CB -0.390 29.893 30.300 -0.027 0.000 1.126 19 R HN 0.423 nan 8.270 nan 0.000 1.010 20 T N 1.196 115.735 114.554 -0.024 0.000 2.812 20 T HA 0.696 5.046 4.350 0.000 0.000 0.282 20 T C -0.089 174.592 174.700 -0.030 0.000 0.990 20 T CA -0.196 61.898 62.100 -0.010 0.000 0.960 20 T CB 1.870 70.740 68.868 0.003 0.000 0.948 20 T HN 0.633 nan 8.240 nan 0.000 0.438 21 T N -0.868 113.682 114.554 -0.007 0.000 2.924 21 T HA 0.775 5.125 4.350 0.000 0.000 0.291 21 T C -0.213 174.512 174.700 0.041 0.000 1.045 21 T CA -0.978 61.121 62.100 -0.002 0.000 1.015 21 T CB 1.684 70.555 68.868 0.005 0.000 1.103 21 T HN 0.856 nan 8.240 nan 0.000 0.496 22 T N -0.990 113.612 114.554 0.080 0.000 3.141 22 T HA 0.671 5.021 4.350 0.000 0.000 0.377 22 T C 0.858 175.624 174.700 0.110 0.000 1.258 22 T CA -0.104 62.056 62.100 0.099 0.000 1.263 22 T CB 0.211 69.158 68.868 0.132 0.000 1.066 22 T HN 1.775 nan 8.240 nan 0.000 0.546 23 G N 2.712 111.558 108.800 0.078 0.000 2.514 23 G HA2 -0.020 3.940 3.960 0.000 0.000 0.265 23 G HA3 -0.020 3.940 3.960 0.000 0.000 0.265 23 G C 0.958 175.905 174.900 0.079 0.000 1.150 23 G CA -0.030 45.114 45.100 0.074 0.000 0.959 23 G HN 1.587 nan 8.290 nan 0.000 0.556 24 A N -0.976 121.898 122.820 0.092 0.000 2.238 24 A HA 0.548 4.869 4.320 0.000 0.000 0.210 24 A C 0.793 178.445 177.584 0.114 0.000 1.179 24 A CA 1.343 53.430 52.037 0.083 0.000 0.827 24 A CB -0.085 18.959 19.000 0.073 0.000 0.856 24 A HN 1.507 nan 8.150 nan 0.000 0.488 25 Y N 0.422 120.730 120.300 0.013 0.000 2.335 25 Y HA 0.491 5.041 4.550 0.000 0.000 0.331 25 Y C -0.100 175.808 175.900 0.013 0.000 1.094 25 Y CA -1.245 56.862 58.100 0.011 0.000 1.253 25 Y CB 0.406 38.872 38.460 0.010 0.000 1.203 25 Y HN 0.129 nan 8.280 nan 0.000 0.508 26 I N 7.601 127.753 120.570 -0.697 0.000 2.269 26 I HA 0.181 4.351 4.170 0.000 0.000 0.293 26 I C 1.082 176.737 176.117 -0.769 0.000 1.106 26 I CA 0.013 61.001 61.300 -0.519 0.000 1.248 26 I CB 0.720 38.522 38.000 -0.331 0.000 1.444 26 I HN 0.906 nan 8.210 nan 0.000 0.497 27 A N 5.304 127.886 122.820 -0.396 0.000 1.933 27 A HA -0.117 4.203 4.320 0.000 0.000 0.218 27 A C 1.022 178.546 177.584 -0.099 0.000 1.175 27 A CA 1.466 53.416 52.037 -0.144 0.000 0.628 27 A CB -0.164 18.862 19.000 0.044 0.000 0.814 27 A HN 0.673 nan 8.150 nan 0.000 0.444 28 N N -1.533 117.104 118.700 -0.104 0.000 2.478 28 N HA 0.234 4.974 4.740 0.000 0.000 0.291 28 N C 0.176 175.645 175.510 -0.069 0.000 1.090 28 N CA -0.451 52.563 53.050 -0.059 0.000 0.911 28 N CB 1.280 39.756 38.487 -0.017 0.000 1.546 28 N HN 0.316 nan 8.380 nan 0.000 0.500 29 R N 1.339 121.800 120.500 -0.065 0.000 2.362 29 R HA 0.203 4.543 4.340 0.000 0.000 0.227 29 R C 0.284 176.565 176.300 -0.032 0.000 0.905 29 R CA 0.382 56.447 56.100 -0.057 0.000 1.067 29 R CB -0.058 30.202 30.300 -0.067 0.000 1.078 29 R HN 0.199 nan 8.270 nan 0.000 0.516 30 V N -1.718 118.185 119.914 -0.019 0.000 2.909 30 V HA 0.304 4.424 4.120 0.000 0.000 0.362 30 V C -0.145 175.953 176.094 0.007 0.000 1.356 30 V CA -0.752 61.544 62.300 -0.005 0.000 1.195 30 V CB 0.257 32.078 31.823 -0.002 0.000 1.256 30 V HN 0.017 nan 8.190 nan 0.000 0.567 31 T N 2.113 116.671 114.554 0.007 0.000 2.906 31 T HA 0.177 4.527 4.350 0.000 0.000 0.320 31 T C -0.152 174.568 174.700 0.033 0.000 1.088 31 T CA 0.946 63.058 62.100 0.020 0.000 1.120 31 T CB 0.864 69.743 68.868 0.018 0.000 1.000 31 T HN 0.689 nan 8.240 nan 0.000 0.550 32 D N 0.963 121.392 120.400 0.048 0.000 2.472 32 D HA 0.232 4.872 4.640 0.000 0.000 0.234 32 D C 0.510 176.860 176.300 0.082 0.000 1.088 32 D CA -0.630 53.411 54.000 0.070 0.000 0.882 32 D CB 0.616 41.466 40.800 0.084 0.000 1.037 32 D HN 0.364 nan 8.370 nan 0.000 0.520 33 K N 2.426 122.875 120.400 0.081 0.000 2.444 33 K HA 0.183 4.503 4.320 0.000 0.000 0.193 33 K C 0.346 177.021 176.600 0.125 0.000 1.024 33 K CA 0.118 56.457 56.287 0.087 0.000 1.077 33 K CB 0.453 32.993 32.500 0.066 0.000 0.833 33 K HN 0.362 nan 8.250 nan 0.000 0.517 34 L N 2.152 123.477 121.223 0.171 0.000 2.268 34 L HA 0.171 4.511 4.340 0.000 0.000 0.289 34 L C -0.309 176.770 176.870 0.348 0.000 1.064 34 L CA -0.216 54.795 54.840 0.284 0.000 0.824 34 L CB 0.917 43.150 42.059 0.290 0.000 1.202 34 L HN -0.067 nan 8.230 nan 0.000 0.433 35 T N 3.228 117.940 114.554 0.265 0.000 2.771 35 T HA 0.301 4.651 4.350 0.000 0.000 0.281 35 T C 0.051 174.648 174.700 -0.172 0.000 0.982 35 T CA -0.567 61.573 62.100 0.067 0.000 0.978 35 T CB 1.682 70.596 68.868 0.077 0.000 0.930 35 T HN 0.412 nan 8.240 nan 0.000 0.447 36 R N 2.995 123.082 120.500 -0.689 0.000 2.216 36 R HA 0.309 4.649 4.340 0.000 0.000 0.332 36 R C 0.959 176.966 176.300 -0.489 0.000 1.056 36 R CA -0.146 55.213 56.100 -1.235 0.000 0.901 36 R CB 0.438 29.781 30.300 -1.595 0.000 1.039 36 R HN 0.607 nan 8.270 nan 0.000 0.456 37 V N 0.571 120.324 119.914 -0.269 0.000 3.644 37 V HA 0.288 4.408 4.120 0.000 0.000 0.267 37 V C 0.017 176.139 176.094 0.047 0.000 1.277 37 V CA 0.284 62.562 62.300 -0.037 0.000 1.096 37 V CB -0.386 31.507 31.823 0.117 0.000 0.828 37 V HN 0.799 nan 8.190 nan 0.000 0.446 38 H N -1.202 117.778 119.070 -0.150 0.000 2.950 38 H HA 0.317 4.873 4.556 0.000 0.000 0.307 38 H C 0.293 175.619 175.328 -0.002 0.000 1.403 38 H CA -0.117 55.903 56.048 -0.047 0.000 1.145 38 H CB 1.235 31.012 29.762 0.025 0.000 1.844 38 H HN -0.085 nan 8.280 nan 0.000 0.515 39 D N 1.075 121.231 120.400 -0.407 0.000 2.154 39 D HA -0.168 4.472 4.640 0.000 0.000 0.190 39 D C 0.175 176.628 176.300 0.255 0.000 1.003 39 D CA 1.682 55.623 54.000 -0.097 0.000 0.849 39 D CB 0.244 40.926 40.800 -0.197 0.000 0.942 39 D HN 0.336 nan 8.370 nan 0.000 0.446 40 K N -0.230 120.346 120.400 0.293 0.000 2.758 40 K HA 0.259 4.579 4.320 0.000 0.000 0.208 40 K C -0.505 176.377 176.600 0.470 0.000 1.091 40 K CA -0.144 56.395 56.287 0.420 0.000 1.059 40 K CB 1.407 34.111 32.500 0.339 0.000 0.801 40 K HN 0.021 nan 8.250 nan 0.000 0.470 41 I N 0.938 121.809 120.570 0.502 0.000 2.439 41 I HA 0.337 4.507 4.170 0.000 0.000 0.285 41 I C -0.934 175.440 176.117 0.428 0.000 1.021 41 I CA -0.539 61.009 61.300 0.413 0.000 1.091 41 I CB 0.818 38.986 38.000 0.279 0.000 1.242 41 I HN 0.061 nan 8.210 nan 0.000 0.439 42 W N 5.742 127.131 121.300 0.150 0.000 2.929 42 W HA 0.704 5.364 4.660 0.000 0.000 0.345 42 W C -0.209 176.366 176.519 0.094 0.000 1.151 42 W CA -0.463 56.959 57.345 0.130 0.000 1.111 42 W CB 1.552 31.075 29.460 0.106 0.000 1.449 42 W HN 0.665 nan 8.180 nan 0.000 0.572 43 C N -0.742 118.738 119.300 0.300 0.000 3.173 43 C HA 0.867 5.327 4.460 0.000 0.000 0.310 43 C C -0.838 174.226 174.990 0.123 0.000 1.306 43 C CA -1.062 58.023 59.018 0.111 0.000 1.426 43 C CB 0.846 28.537 27.740 -0.081 0.000 1.800 43 C HN 0.657 nan 8.230 nan 0.000 0.470 44 C N 2.153 121.482 119.300 0.048 0.000 2.322 44 C HA 0.731 5.191 4.460 0.000 0.000 0.324 44 C C 0.348 175.353 174.990 0.025 0.000 1.284 44 C CA -0.357 58.697 59.018 0.059 0.000 1.606 44 C CB 0.213 27.984 27.740 0.051 0.000 2.251 44 C HN 0.951 nan 8.230 nan 0.000 0.502 45 R N 2.023 122.553 120.500 0.051 0.000 2.428 45 R HA 0.688 5.028 4.340 0.000 0.000 0.294 45 R C -0.211 176.115 176.300 0.044 0.000 1.000 45 R CA 0.041 56.171 56.100 0.049 0.000 0.960 45 R CB 1.553 31.897 30.300 0.074 0.000 1.076 45 R HN 0.889 nan 8.270 nan 0.000 0.475 46 S N 0.451 116.175 115.700 0.040 0.000 2.536 46 S HA 0.842 5.312 4.470 0.000 0.000 0.271 46 S C 0.018 174.642 174.600 0.041 0.000 1.134 46 S CA -0.101 58.122 58.200 0.038 0.000 0.897 46 S CB 2.334 65.552 63.200 0.031 0.000 1.094 46 S HN 0.989 nan 8.310 nan 0.000 0.473 47 G N 1.521 110.345 108.800 0.040 0.000 2.443 47 G HA2 0.075 4.035 3.960 0.000 0.000 0.209 47 G HA3 0.075 4.035 3.960 0.000 0.000 0.209 47 G C -0.088 174.837 174.900 0.041 0.000 1.176 47 G CA -0.230 44.894 45.100 0.040 0.000 1.074 47 G HN 2.032 nan 8.290 nan 0.000 0.577 48 S N 1.178 116.903 115.700 0.042 0.000 2.498 48 S HA 0.516 4.986 4.470 0.000 0.000 0.281 48 S C 1.737 176.364 174.600 0.045 0.000 1.265 48 S CA 0.724 58.949 58.200 0.041 0.000 1.071 48 S CB 0.813 64.035 63.200 0.038 0.000 0.894 48 S HN 2.123 nan 8.310 nan 0.000 0.491 49 A N 5.818 128.663 122.820 0.042 0.000 1.902 49 A HA 0.087 4.407 4.320 0.000 0.000 0.217 49 A C 2.425 180.036 177.584 0.044 0.000 1.181 49 A CA 1.796 53.860 52.037 0.044 0.000 0.623 49 A CB -1.406 17.618 19.000 0.040 0.000 0.818 49 A HN 1.264 nan 8.150 nan 0.000 0.443 50 A N 0.030 122.873 122.820 0.038 0.000 1.877 50 A HA -0.195 4.125 4.320 0.000 0.000 0.216 50 A C 1.809 179.415 177.584 0.038 0.000 1.186 50 A CA 1.934 53.991 52.037 0.033 0.000 0.620 50 A CB -0.594 18.422 19.000 0.027 0.000 0.822 50 A HN 0.468 nan 8.150 nan 0.000 0.443 51 D N -0.468 119.957 120.400 0.042 0.000 2.097 51 D HA -0.119 4.521 4.640 0.000 0.000 0.197 51 D C 2.374 178.715 176.300 0.068 0.000 0.984 51 D CA 2.232 56.261 54.000 0.049 0.000 0.826 51 D CB -0.727 40.102 40.800 0.048 0.000 0.973 51 D HN 0.624 nan 8.370 nan 0.000 0.460 52 T N -1.391 113.210 114.554 0.078 0.000 2.821 52 T HA -0.119 4.231 4.350 0.000 0.000 0.267 52 T C 1.938 176.704 174.700 0.109 0.000 1.046 52 T CA 0.925 63.090 62.100 0.109 0.000 1.139 52 T CB -0.255 68.673 68.868 0.100 0.000 0.871 52 T HN 0.112 nan 8.240 nan 0.000 0.454 53 Q N 0.889 120.735 119.800 0.076 0.000 2.050 53 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 53 Q C 2.840 178.871 176.000 0.051 0.000 0.980 53 Q CA 1.483 57.324 55.803 0.063 0.000 0.840 53 Q CB -0.452 28.313 28.738 0.045 0.000 0.898 53 Q HN 0.731 nan 8.270 nan 0.000 0.424 54 A N 0.860 123.705 122.820 0.042 0.000 1.902 54 A HA -0.179 4.141 4.320 0.000 0.000 0.217 54 A C 2.018 179.618 177.584 0.026 0.000 1.181 54 A CA 1.164 53.216 52.037 0.026 0.000 0.623 54 A CB -0.644 18.368 19.000 0.021 0.000 0.818 54 A HN 0.304 nan 8.150 nan 0.000 0.443 55 I N -0.289 120.312 120.570 0.051 0.000 2.179 55 I HA -0.287 3.883 4.170 0.000 0.000 0.242 55 I C 3.011 179.117 176.117 -0.019 0.000 1.088 55 I CA 1.041 62.364 61.300 0.037 0.000 1.357 55 I CB -0.409 37.665 38.000 0.122 0.000 1.051 55 I HN 0.369 nan 8.210 nan 0.000 0.409 56 A N 0.758 123.624 122.820 0.078 0.000 1.865 56 A HA -0.278 4.042 4.320 0.000 0.000 0.217 56 A C 1.952 179.532 177.584 -0.008 0.000 1.191 56 A CA 2.328 54.410 52.037 0.075 0.000 0.623 56 A CB -0.787 18.307 19.000 0.157 0.000 0.826 56 A HN 0.352 nan 8.150 nan 0.000 0.444 57 D N -0.092 120.315 120.400 0.012 0.000 2.133 57 D HA -0.156 4.484 4.640 0.000 0.000 0.195 57 D C 1.768 178.079 176.300 0.018 0.000 0.997 57 D CA 1.334 55.339 54.000 0.009 0.000 0.840 57 D CB -0.358 40.445 40.800 0.004 0.000 0.947 57 D HN 0.555 nan 8.370 nan 0.000 0.452 58 I N -0.014 120.560 120.570 0.006 0.000 2.286 58 I HA -0.196 3.974 4.170 0.000 0.000 0.245 58 I C 2.353 178.529 176.117 0.100 0.000 1.104 58 I CA 0.437 61.775 61.300 0.063 0.000 1.397 58 I CB -0.037 37.996 38.000 0.054 0.000 1.072 58 I HN -0.107 nan 8.210 nan 0.000 0.417 59 V N 0.621 120.477 119.914 -0.097 0.000 2.343 59 V HA -0.347 3.773 4.120 0.000 0.000 0.247 59 V C 2.493 178.541 176.094 -0.077 0.000 1.051 59 V CA 2.197 64.367 62.300 -0.217 0.000 1.036 59 V CB -0.709 30.643 31.823 -0.785 0.000 0.654 59 V HN 0.527 nan 8.190 nan 0.000 0.451 60 Q N -0.680 119.092 119.800 -0.046 0.000 2.096 60 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 60 Q C 2.248 178.262 176.000 0.024 0.000 0.982 60 Q CA 2.534 58.338 55.803 0.001 0.000 0.850 60 Q CB -0.420 28.322 28.738 0.008 0.000 0.901 60 Q HN 0.789 nan 8.270 nan 0.000 0.422 61 Y N 0.061 120.325 120.300 -0.060 0.000 2.181 61 Y HA -0.280 4.270 4.550 0.000 0.000 0.288 61 Y C 2.075 177.915 175.900 -0.100 0.000 1.146 61 Y CA 2.127 60.172 58.100 -0.093 0.000 1.164 61 Y CB -0.437 37.935 38.460 -0.147 0.000 0.982 61 Y HN 0.277 nan 8.280 nan 0.000 0.515 62 H N 0.280 119.168 119.070 -0.304 0.000 2.321 62 H HA -0.108 4.448 4.556 0.000 0.000 0.300 62 H C 2.327 177.520 175.328 -0.224 0.000 1.087 62 H CA 2.101 57.945 56.048 -0.340 0.000 1.319 62 H CB -0.339 29.334 29.762 -0.148 0.000 1.379 62 H HN 0.393 nan 8.280 nan 0.000 0.501 63 L N 0.490 121.685 121.223 -0.047 0.000 2.201 63 L HA -0.136 4.204 4.340 0.000 0.000 0.212 63 L C 2.504 179.345 176.870 -0.049 0.000 1.105 63 L CA 1.145 55.925 54.840 -0.101 0.000 0.775 63 L CB -0.337 41.601 42.059 -0.203 0.000 0.913 63 L HN 0.309 nan 8.230 nan 0.000 0.440 64 E N 0.747 120.916 120.200 -0.053 0.000 2.107 64 E HA -0.242 4.108 4.350 0.000 0.000 0.191 64 E C 2.190 178.743 176.600 -0.079 0.000 0.982 64 E CA 0.826 57.216 56.400 -0.017 0.000 0.809 64 E CB 0.061 29.747 29.700 -0.022 0.000 0.756 64 E HN 0.295 nan 8.360 nan 0.000 0.459 65 L N 0.101 121.204 121.223 -0.199 0.000 2.179 65 L HA -0.042 4.298 4.340 0.000 0.000 0.208 65 L C 2.056 178.848 176.870 -0.130 0.000 1.096 65 L CA 1.448 56.160 54.840 -0.213 0.000 0.779 65 L CB -0.623 41.212 42.059 -0.373 0.000 0.922 65 L HN 0.269 nan 8.230 nan 0.000 0.443 66 Y N -0.171 120.047 120.300 -0.136 0.000 2.114 66 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 66 Y C 2.393 178.236 175.900 -0.095 0.000 1.143 66 Y CA 2.412 60.498 58.100 -0.024 0.000 1.135 66 Y CB -0.484 38.003 38.460 0.046 0.000 0.980 66 Y HN 0.148 nan 8.280 nan 0.000 0.499 67 T N -0.439 114.214 114.554 0.165 0.000 2.684 67 T HA -0.232 4.118 4.350 0.000 0.000 0.267 67 T C 2.067 176.729 174.700 -0.064 0.000 1.036 67 T CA 1.828 63.990 62.100 0.104 0.000 1.148 67 T CB -0.595 68.374 68.868 0.169 0.000 0.863 67 T HN 0.350 nan 8.240 nan 0.000 0.436 68 S N 1.175 116.811 115.700 -0.107 0.000 2.402 68 S HA -0.175 4.295 4.470 0.000 0.000 0.233 68 S C 2.149 176.587 174.600 -0.269 0.000 1.030 68 S CA 1.352 59.462 58.200 -0.150 0.000 1.003 68 S CB -0.258 62.857 63.200 -0.141 0.000 0.813 68 S HN 0.614 nan 8.310 nan 0.000 0.477 69 Q N -1.712 117.778 119.800 -0.516 0.000 2.390 69 Q HA 0.202 4.542 4.340 0.000 0.000 0.216 69 Q C -0.160 175.338 176.000 -0.837 0.000 0.916 69 Q CA 0.457 55.768 55.803 -0.820 0.000 0.911 69 Q CB 0.361 28.260 28.738 -1.398 0.000 1.035 69 Q HN 0.572 nan 8.270 nan 0.000 0.541 73 T N 3.214 117.899 114.554 0.217 0.000 2.871 73 T HA 0.386 4.736 4.350 0.000 0.000 0.296 73 T C -1.802 173.031 174.700 0.222 0.000 0.998 73 T CA 0.183 62.425 62.100 0.236 0.000 1.162 73 T CB 0.868 69.872 68.868 0.226 0.000 0.947 73 T HN 0.491 nan 8.240 nan 0.000 0.536 74 P HA 0.275 nan 4.420 nan 0.000 0.281 74 P C -0.310 176.909 177.300 -0.134 0.000 1.249 74 P CA -0.691 62.276 63.100 -0.222 0.000 0.810 74 P CB 0.886 32.132 31.700 -0.757 0.000 1.008 75 S N 0.365 115.984 115.700 -0.134 0.000 2.632 75 S HA 0.136 4.606 4.470 0.000 0.000 0.267 75 S C 1.277 175.830 174.600 -0.078 0.000 1.276 75 S CA -0.179 57.982 58.200 -0.064 0.000 0.998 75 S CB -0.228 62.946 63.200 -0.045 0.000 0.953 75 S HN 0.460 nan 8.310 nan 0.000 0.547 76 T N 0.645 115.202 114.554 0.005 0.000 2.881 76 T HA -0.085 4.265 4.350 0.000 0.000 0.270 76 T C 1.581 176.218 174.700 -0.104 0.000 1.068 76 T CA 1.565 63.696 62.100 0.052 0.000 1.131 76 T CB -0.418 68.574 68.868 0.206 0.000 0.871 76 T HN 0.821 nan 8.240 nan 0.000 0.479 77 E N 0.448 120.564 120.200 -0.140 0.000 2.106 77 E HA -0.132 4.218 4.350 0.000 0.000 0.192 77 E C 2.044 178.439 176.600 -0.342 0.000 0.984 77 E CA 1.081 57.247 56.400 -0.390 0.000 0.806 77 E CB 0.006 29.620 29.700 -0.143 0.000 0.750 77 E HN 0.330 nan 8.360 nan 0.000 0.458 78 T N 0.177 114.584 114.554 -0.245 0.000 2.821 78 T HA -0.052 4.298 4.350 0.000 0.000 0.267 78 T C 1.717 176.266 174.700 -0.253 0.000 1.046 78 T CA 1.062 63.001 62.100 -0.269 0.000 1.139 78 T CB -0.128 68.515 68.868 -0.376 0.000 0.871 78 T HN 0.305 nan 8.240 nan 0.000 0.454 79 A N 1.215 123.914 122.820 -0.202 0.000 1.930 79 A HA 0.224 4.544 4.320 0.000 0.000 0.217 79 A C 2.572 180.190 177.584 0.056 0.000 1.175 79 A CA 1.673 53.668 52.037 -0.071 0.000 0.627 79 A CB -0.907 18.108 19.000 0.025 0.000 0.815 79 A HN 0.490 nan 8.150 nan 0.000 0.443 80 A N -0.948 121.805 122.820 -0.111 0.000 1.969 80 A HA -0.047 4.273 4.320 0.000 0.000 0.218 80 A C 2.431 179.959 177.584 -0.093 0.000 1.169 80 A CA 1.954 53.910 52.037 -0.136 0.000 0.635 80 A CB -0.790 17.848 19.000 -0.604 0.000 0.810 80 A HN 0.516 nan 8.150 nan 0.000 0.445 81 S N -0.655 114.941 115.700 -0.174 0.000 2.368 81 S HA -0.112 4.358 4.470 0.000 0.000 0.224 81 S C 1.902 176.446 174.600 -0.095 0.000 1.029 81 S CA 1.547 59.663 58.200 -0.140 0.000 0.988 81 S CB -0.400 62.701 63.200 -0.166 0.000 0.838 81 S HN 0.285 nan 8.310 nan 0.000 0.462 82 V N 1.065 120.908 119.914 -0.119 0.000 2.358 82 V HA -0.094 4.026 4.120 0.000 0.000 0.246 82 V C 2.051 178.079 176.094 -0.110 0.000 1.047 82 V CA 1.831 64.024 62.300 -0.178 0.000 1.035 82 V CB -0.826 30.833 31.823 -0.273 0.000 0.658 82 V HN 0.480 nan 8.190 nan 0.000 0.452 83 F N 0.651 120.554 119.950 -0.077 0.000 2.095 83 F HA -0.185 4.342 4.527 0.000 0.000 0.298 83 F C 2.521 178.311 175.800 -0.016 0.000 1.104 83 F CA 2.194 60.177 58.000 -0.029 0.000 1.232 83 F CB -0.428 38.560 39.000 -0.020 0.000 0.987 83 F HN 0.015 nan 8.300 nan 0.000 0.475 84 K N 0.577 121.078 120.400 0.169 0.000 2.032 84 K HA -0.261 4.059 4.320 0.000 0.000 0.209 84 K C 2.076 178.733 176.600 0.094 0.000 1.048 84 K CA 1.925 58.268 56.287 0.094 0.000 0.927 84 K CB -0.369 32.131 32.500 -0.000 0.000 0.712 84 K HN 0.147 nan 8.250 nan 0.000 0.441 85 E N 0.969 121.192 120.200 0.039 0.000 2.070 85 E HA -0.169 4.181 4.350 0.000 0.000 0.197 85 E C 2.128 178.774 176.600 0.076 0.000 1.004 85 E CA 1.586 58.013 56.400 0.045 0.000 0.805 85 E CB -0.264 29.417 29.700 -0.032 0.000 0.744 85 E HN 0.356 nan 8.360 nan 0.000 0.451 86 L N -0.666 120.584 121.223 0.045 0.000 1.994 86 L HA -0.239 4.101 4.340 0.000 0.000 0.208 86 L C 2.672 179.591 176.870 0.083 0.000 1.071 86 L CA 1.350 56.220 54.840 0.049 0.000 0.745 86 L CB -0.615 41.458 42.059 0.022 0.000 0.892 86 L HN 0.300 nan 8.230 nan 0.000 0.431 87 C N -1.300 118.074 119.300 0.124 0.000 2.425 87 C HA -0.226 4.234 4.460 0.000 0.000 0.277 87 C C 2.741 177.810 174.990 0.131 0.000 1.280 87 C CA 0.659 59.754 59.018 0.129 0.000 1.744 87 C CB -0.847 26.988 27.740 0.157 0.000 1.989 87 C HN 0.520 nan 8.230 nan 0.000 0.491 88 Y N 1.725 122.042 120.300 0.028 0.000 2.176 88 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 88 Y C 2.458 178.365 175.900 0.012 0.000 1.122 88 Y CA 1.836 59.946 58.100 0.016 0.000 1.128 88 Y CB -0.265 38.198 38.460 0.004 0.000 1.005 88 Y HN 0.123 nan 8.280 nan 0.000 0.509 89 E N 0.574 120.776 120.200 0.004 0.000 2.160 89 E HA -0.155 4.195 4.350 0.000 0.000 0.195 89 E C 0.634 177.168 176.600 -0.110 0.000 0.991 89 E CA 1.270 57.618 56.400 -0.087 0.000 0.810 89 E CB -0.208 29.512 29.700 0.034 0.000 0.742 89 E HN 0.462 nan 8.360 nan 0.000 0.466 90 N N 0.060 118.725 118.700 -0.059 0.000 2.328 90 N HA 0.009 4.749 4.740 0.000 0.000 0.247 90 N C 0.624 176.107 175.510 -0.044 0.000 1.165 90 N CA 0.060 53.085 53.050 -0.043 0.000 0.873 90 N CB 0.561 39.045 38.487 -0.005 0.000 1.125 90 N HN 0.255 nan 8.380 nan 0.000 0.513 91 K N -0.409 119.939 120.400 -0.087 0.000 2.218 91 K HA -0.087 4.233 4.320 0.000 0.000 0.205 91 K C 0.175 176.750 176.600 -0.041 0.000 1.046 91 K CA 0.917 57.169 56.287 -0.059 0.000 0.933 91 K CB 0.115 32.553 32.500 -0.103 0.000 0.728 91 K HN -0.077 nan 8.250 nan 0.000 0.454 95 L N 0.695 121.924 121.223 0.011 0.000 2.370 95 L HA 0.618 4.958 4.340 0.000 0.000 0.266 95 L C -0.326 176.561 176.870 0.029 0.000 1.002 95 L CA -0.412 54.443 54.840 0.025 0.000 0.818 95 L CB 2.445 44.526 42.059 0.036 0.000 1.325 95 L HN -0.168 nan 8.230 nan 0.000 0.418 96 T N 1.795 116.371 114.554 0.036 0.000 3.209 96 T HA 0.615 4.965 4.350 0.000 0.000 0.366 96 T C -0.599 174.128 174.700 0.046 0.000 1.293 96 T CA -0.407 61.715 62.100 0.037 0.000 1.417 96 T CB 0.938 69.824 68.868 0.031 0.000 1.013 96 T HN 0.609 nan 8.240 nan 0.000 0.572 97 A N 1.337 124.191 122.820 0.056 0.000 2.374 97 A HA 0.881 5.201 4.320 0.000 0.000 0.305 97 A C 0.084 177.705 177.584 0.061 0.000 1.053 97 A CA -0.898 51.178 52.037 0.066 0.000 0.726 97 A CB 1.471 20.525 19.000 0.091 0.000 1.229 97 A HN 0.691 nan 8.150 nan 0.000 0.431 98 G N 1.596 110.425 108.800 0.048 0.000 2.605 98 G HA2 0.585 4.545 3.960 0.000 0.000 0.304 98 G HA3 0.585 4.545 3.960 0.000 0.000 0.304 98 G C -0.857 174.051 174.900 0.014 0.000 1.333 98 G CA -0.272 44.850 45.100 0.036 0.000 0.973 98 G HN 0.635 nan 8.290 nan 0.000 0.507 99 I N 2.961 123.521 120.570 -0.016 0.000 2.509 99 I HA 0.401 4.571 4.170 0.000 0.000 0.293 99 I C -0.490 175.551 176.117 -0.125 0.000 1.020 99 I CA -1.009 60.230 61.300 -0.101 0.000 1.088 99 I CB 2.427 40.286 38.000 -0.235 0.000 1.267 99 I HN 0.152 nan 8.210 nan 0.000 0.430 100 I N 6.418 126.922 120.570 -0.111 0.000 2.339 100 I HA 0.345 4.515 4.170 0.000 0.000 0.290 100 I C -0.278 175.782 176.117 -0.095 0.000 0.994 100 I CA -0.655 60.606 61.300 -0.065 0.000 1.191 100 I CB 1.594 39.587 38.000 -0.011 0.000 1.343 100 I HN 0.152 nan 8.210 nan 0.000 0.458 101 V N 5.727 125.603 119.914 -0.064 0.000 2.398 101 V HA 0.709 4.829 4.120 0.000 0.000 0.286 101 V C 0.337 176.514 176.094 0.138 0.000 1.026 101 V CA -0.526 61.763 62.300 -0.018 0.000 0.868 101 V CB 1.506 33.295 31.823 -0.057 0.000 0.982 101 V HN 0.872 nan 8.190 nan 0.000 0.443 102 A N 3.711 126.633 122.820 0.171 0.000 2.343 102 A HA 0.967 5.287 4.320 0.000 0.000 0.308 102 A C -0.010 177.720 177.584 0.244 0.000 1.092 102 A CA -0.085 52.066 52.037 0.191 0.000 0.751 102 A CB 1.743 20.839 19.000 0.160 0.000 1.203 102 A HN 1.137 nan 8.150 nan 0.000 0.452 103 G N -0.222 108.716 108.800 0.230 0.000 2.690 103 G HA2 0.545 4.505 3.960 0.000 0.000 0.293 103 G HA3 0.545 4.505 3.960 0.000 0.000 0.293 103 G C -1.968 173.067 174.900 0.225 0.000 1.399 103 G CA -0.466 44.786 45.100 0.253 0.000 0.890 103 G HN 0.944 nan 8.290 nan 0.000 0.485 104 Y N 1.043 121.416 120.300 0.121 0.000 2.331 104 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 104 Y C 0.065 176.013 175.900 0.079 0.000 0.960 104 Y CA -0.498 57.643 58.100 0.069 0.000 1.130 104 Y CB 2.183 40.664 38.460 0.036 0.000 1.164 104 Y HN 0.715 nan 8.280 nan 0.000 0.458 105 D N 1.435 121.446 120.400 -0.648 0.000 3.180 105 D HA 0.138 4.778 4.640 0.000 0.000 0.226 105 D C 0.421 176.268 176.300 -0.756 0.000 1.252 105 D CA 0.631 54.361 54.000 -0.449 0.000 1.287 105 D CB 0.407 41.082 40.800 -0.209 0.000 0.919 105 D HN 0.656 nan 8.370 nan 0.000 0.186 106 N N 0.600 119.222 118.700 -0.130 0.000 2.634 106 N HA -0.362 4.378 4.740 0.000 0.000 0.239 106 N C 0.476 175.889 175.510 -0.162 0.000 1.164 106 N CA 1.710 54.693 53.050 -0.112 0.000 0.915 106 N CB -0.579 37.866 38.487 -0.069 0.000 1.189 106 N HN 0.546 nan 8.380 nan 0.000 0.594 107 K N -1.201 119.009 120.400 -0.316 0.000 1.909 107 K HA -0.229 4.091 4.320 0.000 0.000 0.242 107 K C 0.349 176.790 176.600 -0.265 0.000 1.617 107 K CA 1.740 57.822 56.287 -0.342 0.000 0.522 107 K CB -1.541 30.912 32.500 -0.078 0.000 0.770 107 K HN 0.275 nan 8.250 nan 0.000 0.792 108 G N 1.159 109.949 108.800 -0.017 0.000 2.395 108 G HA2 0.497 4.457 3.960 0.000 0.000 0.283 108 G HA3 0.497 4.457 3.960 0.000 0.000 0.283 108 G C -1.051 173.854 174.900 0.008 0.000 1.178 108 G CA -0.210 44.920 45.100 0.051 0.000 0.837 108 G HN 0.435 nan 8.290 nan 0.000 0.518 109 E N 0.047 120.266 120.200 0.031 0.000 2.356 109 E HA 0.474 4.824 4.350 0.000 0.000 0.275 109 E C -1.430 175.144 176.600 -0.043 0.000 0.904 109 E CA -0.738 55.637 56.400 -0.042 0.000 0.757 109 E CB 3.089 32.785 29.700 -0.007 0.000 1.232 109 E HN 0.257 nan 8.360 nan 0.000 0.442 110 V N 2.782 122.567 119.914 -0.214 0.000 2.531 110 V HA 0.418 4.538 4.120 0.000 0.000 0.301 110 V C -1.527 174.349 176.094 -0.362 0.000 1.034 110 V CA -0.712 61.502 62.300 -0.145 0.000 0.865 110 V CB 1.052 32.842 31.823 -0.055 0.000 0.995 110 V HN 0.571 nan 8.190 nan 0.000 0.424 111 Y N 1.671 121.969 120.300 -0.004 0.000 2.425 111 Y HA 0.629 5.179 4.550 0.000 0.000 0.344 111 Y C 0.378 176.260 175.900 -0.030 0.000 0.969 111 Y CA -0.583 57.508 58.100 -0.015 0.000 1.052 111 Y CB 2.405 40.851 38.460 -0.022 0.000 1.215 111 Y HN 0.513 nan 8.280 nan 0.000 0.451 112 T N 4.712 119.350 114.554 0.139 0.000 2.807 112 T HA 0.663 5.013 4.350 0.000 0.000 0.279 112 T C -0.887 173.890 174.700 0.127 0.000 0.993 112 T CA -0.506 61.645 62.100 0.086 0.000 0.970 112 T CB 0.234 69.130 68.868 0.046 0.000 0.950 112 T HN 0.522 nan 8.240 nan 0.000 0.441 113 I N 8.344 128.954 120.570 0.066 0.000 2.464 113 I HA 0.336 4.506 4.170 0.000 0.000 0.277 113 I C -2.101 174.065 176.117 0.081 0.000 1.040 113 I CA -2.175 59.169 61.300 0.074 0.000 1.153 113 I CB 1.836 39.854 38.000 0.030 0.000 1.274 113 I HN 0.428 nan 8.210 nan 0.000 0.469 114 P HA 0.169 nan 4.420 nan 0.000 0.277 114 P C 0.989 178.342 177.300 0.089 0.000 1.271 114 P CA -0.557 62.599 63.100 0.092 0.000 0.795 114 P CB 1.596 33.355 31.700 0.098 0.000 1.101 115 L N 1.552 122.816 121.223 0.068 0.000 2.077 115 L HA -0.256 4.084 4.340 0.000 0.000 0.231 115 L C 2.782 179.698 176.870 0.077 0.000 1.100 115 L CA 3.030 57.908 54.840 0.063 0.000 0.819 115 L CB -2.216 39.870 42.059 0.045 0.000 0.913 115 L HN 0.674 nan 8.230 nan 0.000 0.446 116 G N -2.585 106.268 108.800 0.089 0.000 2.479 116 G HA2 0.066 4.027 3.960 0.000 0.000 0.220 116 G HA3 0.066 4.027 3.960 0.000 0.000 0.220 116 G C 1.217 176.219 174.900 0.170 0.000 1.115 116 G CA 1.090 46.257 45.100 0.111 0.000 0.757 116 G HN 0.960 nan 8.290 nan 0.000 0.560 117 G N -1.101 107.797 108.800 0.164 0.000 2.154 117 G HA2 -0.099 3.861 3.960 0.000 0.000 0.186 117 G HA3 -0.099 3.861 3.960 0.000 0.000 0.186 117 G C 0.503 175.480 174.900 0.129 0.000 1.000 117 G CA 0.704 45.927 45.100 0.204 0.000 0.664 117 G HN 1.453 nan 8.290 nan 0.000 0.513 118 S N -0.810 114.937 115.700 0.079 0.000 2.632 118 S HA 0.797 5.267 4.470 0.000 0.000 0.267 118 S C 0.161 174.669 174.600 -0.153 0.000 1.276 118 S CA -0.052 58.110 58.200 -0.063 0.000 0.998 118 S CB 2.480 65.676 63.200 -0.006 0.000 0.953 118 S HN 1.290 nan 8.310 nan 0.000 0.547 119 V N 1.577 121.270 119.914 -0.369 0.000 2.680 119 V HA 0.563 4.683 4.120 0.000 0.000 0.309 119 V C -0.780 174.967 176.094 -0.579 0.000 1.052 119 V CA -0.720 61.401 62.300 -0.297 0.000 0.908 119 V CB 1.400 33.141 31.823 -0.137 0.000 1.001 119 V HN 0.982 nan 8.190 nan 0.000 0.431 120 H N 2.433 121.550 119.070 0.077 0.000 2.840 120 H HA 0.407 4.963 4.556 0.000 0.000 0.340 120 H C -0.843 174.503 175.328 0.031 0.000 1.004 120 H CA -0.714 55.359 56.048 0.042 0.000 1.288 120 H CB 2.510 32.267 29.762 -0.008 0.000 1.607 120 H HN 0.652 nan 8.280 nan 0.000 0.522 121 K N 4.322 124.765 120.400 0.071 0.000 2.258 121 K HA 0.522 4.842 4.320 0.000 0.000 0.284 121 K C -0.977 175.532 176.600 -0.152 0.000 1.051 121 K CA -0.322 55.847 56.287 -0.196 0.000 0.923 121 K CB 0.583 32.950 32.500 -0.222 0.000 1.046 121 K HN 0.467 nan 8.250 nan 0.000 0.474 122 L N 4.709 125.805 121.223 -0.212 0.000 2.409 122 L HA 0.384 4.724 4.340 0.000 0.000 0.255 122 L C -2.020 174.759 176.870 -0.151 0.000 1.027 122 L CA -2.244 52.492 54.840 -0.173 0.000 0.834 122 L CB 2.065 43.989 42.059 -0.225 0.000 1.426 122 L HN 0.466 nan 8.230 nan 0.000 0.411 123 P HA -0.081 nan 4.420 nan 0.000 0.217 123 P C -1.145 176.159 177.300 0.006 0.000 1.150 123 P CA 1.310 64.422 63.100 0.020 0.000 0.832 123 P CB 0.122 31.890 31.700 0.114 0.000 0.787 124 Y N -3.670 116.421 120.300 -0.349 0.000 2.656 124 Y HA 0.748 5.298 4.550 0.000 0.000 0.334 124 Y C -1.962 173.810 175.900 -0.213 0.000 1.179 124 Y CA -1.900 56.033 58.100 -0.279 0.000 1.050 124 Y CB 0.599 38.789 38.460 -0.449 0.000 1.308 124 Y HN -0.142 nan 8.280 nan 0.000 0.456 125 A N 2.876 125.580 122.820 -0.194 0.000 2.549 125 A HA 0.817 5.137 4.320 0.000 0.000 0.297 125 A C -1.747 175.767 177.584 -0.117 0.000 1.061 125 A CA -0.524 51.341 52.037 -0.288 0.000 0.690 125 A CB 1.677 20.579 19.000 -0.164 0.000 1.287 125 A HN 1.326 nan 8.150 nan 0.000 0.402 126 I N -1.668 118.789 120.570 -0.187 0.000 2.730 126 I HA 0.975 5.145 4.170 0.000 0.000 0.298 126 I C -0.345 175.714 176.117 -0.097 0.000 1.089 126 I CA -0.776 60.453 61.300 -0.119 0.000 1.041 126 I CB 1.076 38.979 38.000 -0.162 0.000 1.235 126 I HN 1.497 nan 8.210 nan 0.000 0.423 127 A N 2.745 125.545 122.820 -0.034 0.000 2.564 127 A HA 0.976 5.296 4.320 0.000 0.000 0.291 127 A C -0.224 177.372 177.584 0.019 0.000 1.102 127 A CA -0.197 51.843 52.037 0.005 0.000 0.660 127 A CB 0.868 19.870 19.000 0.004 0.000 1.283 127 A HN 2.603 nan 8.150 nan 0.000 0.430 128 G N -0.987 107.829 108.800 0.027 0.000 2.619 128 G HA2 0.329 4.289 3.960 0.000 0.000 0.686 128 G HA3 0.329 4.289 3.960 0.000 0.000 0.686 128 G C 0.763 175.678 174.900 0.024 0.000 1.256 128 G CA 0.413 45.530 45.100 0.029 0.000 0.826 128 G HN 2.258 nan 8.290 nan 0.000 0.619 129 S N -0.531 115.186 115.700 0.028 0.000 2.374 129 S HA -0.040 4.430 4.470 0.000 0.000 0.227 129 S C 2.561 177.161 174.600 0.000 0.000 1.037 129 S CA 2.278 60.486 58.200 0.014 0.000 1.024 129 S CB -0.597 62.635 63.200 0.053 0.000 0.861 129 S HN 2.249 nan 8.310 nan 0.000 0.456 130 G N 1.443 110.294 108.800 0.086 0.000 2.534 130 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 130 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 130 G C 1.606 176.575 174.900 0.115 0.000 1.128 130 G CA 0.888 46.101 45.100 0.189 0.000 0.784 130 G HN 0.776 nan 8.290 nan 0.000 0.542 131 S N 1.230 116.956 115.700 0.043 0.000 2.419 131 S HA -0.193 4.277 4.470 0.000 0.000 0.233 131 S C 2.439 177.132 174.600 0.154 0.000 1.016 131 S CA 2.060 60.299 58.200 0.065 0.000 0.974 131 S CB -1.004 62.225 63.200 0.048 0.000 0.786 131 S HN 0.475 nan 8.310 nan 0.000 0.492 132 T N -0.418 114.111 114.554 -0.041 0.000 2.759 132 T HA -0.071 4.279 4.350 0.000 0.000 0.269 132 T C 1.309 175.969 174.700 -0.068 0.000 1.042 132 T CA 1.143 63.169 62.100 -0.123 0.000 1.140 132 T CB -0.957 67.593 68.868 -0.531 0.000 0.864 132 T HN 0.413 nan 8.240 nan 0.000 0.455 133 F N 1.958 122.009 119.950 0.169 0.000 2.604 133 F HA 0.331 4.858 4.527 0.000 0.000 0.298 133 F C 1.879 177.769 175.800 0.149 0.000 1.131 133 F CA -0.589 57.475 58.000 0.107 0.000 1.457 133 F CB -0.605 38.467 39.000 0.119 0.000 1.095 133 F HN 0.369 nan 8.300 nan 0.000 0.574 134 I N -5.317 115.444 120.570 0.318 0.000 3.936 134 I HA 0.171 4.341 4.170 0.000 0.000 0.330 134 I C 1.227 177.493 176.117 0.248 0.000 1.509 134 I CA -0.186 61.274 61.300 0.267 0.000 1.126 134 I CB -0.770 37.334 38.000 0.172 0.000 1.115 134 I HN -0.099 nan 8.210 nan 0.000 0.424 135 Y N 2.658 123.043 120.300 0.142 0.000 2.145 135 Y HA -0.074 4.476 4.550 0.000 0.000 0.286 135 Y C 2.712 178.710 175.900 0.164 0.000 1.145 135 Y CA 2.306 60.483 58.100 0.128 0.000 1.148 135 Y CB -0.333 38.158 38.460 0.052 0.000 0.981 135 Y HN 0.324 nan 8.280 nan 0.000 0.507 136 G N -1.184 107.803 108.800 0.310 0.000 2.433 136 G HA2 -0.359 3.601 3.960 0.000 0.000 0.216 136 G HA3 -0.359 3.601 3.960 0.000 0.000 0.216 136 G C 1.494 176.536 174.900 0.235 0.000 1.186 136 G CA 1.122 46.360 45.100 0.230 0.000 0.779 136 G HN 0.450 nan 8.290 nan 0.000 0.543 137 Y N 1.059 121.456 120.300 0.161 0.000 2.030 137 Y HA -0.288 4.262 4.550 0.000 0.000 0.274 137 Y C 3.066 179.095 175.900 0.215 0.000 1.153 137 Y CA 1.888 60.087 58.100 0.165 0.000 1.115 137 Y CB -0.767 37.785 38.460 0.154 0.000 0.969 137 Y HN 0.268 nan 8.280 nan 0.000 0.488 138 C N 0.141 119.660 119.300 0.365 0.000 2.401 138 C HA -0.231 4.229 4.460 0.000 0.000 0.276 138 C C 2.479 177.643 174.990 0.289 0.000 1.233 138 C CA 1.650 60.908 59.018 0.399 0.000 1.753 138 C CB -1.374 26.611 27.740 0.408 0.000 2.029 138 C HN 0.724 nan 8.230 nan 0.000 0.478 139 D N 0.109 120.661 120.400 0.252 0.000 2.219 139 D HA -0.097 4.543 4.640 0.000 0.000 0.205 139 D C 2.219 178.583 176.300 0.108 0.000 0.970 139 D CA 1.023 55.154 54.000 0.217 0.000 0.851 139 D CB 0.018 40.936 40.800 0.195 0.000 0.943 139 D HN 0.312 nan 8.370 nan 0.000 0.488 140 K N -0.232 120.186 120.400 0.031 0.000 2.262 140 K HA 0.091 4.411 4.320 0.000 0.000 0.200 140 K C 0.961 177.484 176.600 -0.129 0.000 1.049 140 K CA 0.538 56.798 56.287 -0.045 0.000 0.979 140 K CB -0.014 32.450 32.500 -0.061 0.000 0.773 140 K HN 0.183 nan 8.250 nan 0.000 0.474 141 N N -0.299 118.284 118.700 -0.195 0.000 2.236 141 N HA 0.042 4.782 4.740 0.000 0.000 0.196 141 N C -0.300 174.954 175.510 -0.426 0.000 1.114 141 N CA -0.234 52.657 53.050 -0.264 0.000 0.859 141 N CB 0.217 38.498 38.487 -0.344 0.000 0.982 141 N HN -0.012 nan 8.380 nan 0.000 0.493 142 F N 1.813 121.405 119.950 -0.596 0.000 2.396 142 F HA 0.439 4.966 4.527 0.000 0.000 0.343 142 F C -0.011 175.486 175.800 -0.506 0.000 1.104 142 F CA -0.636 56.800 58.000 -0.941 0.000 1.161 142 F CB 0.572 38.980 39.000 -0.985 0.000 1.146 142 F HN -0.233 nan 8.300 nan 0.000 0.522 143 R N 4.150 123.715 120.500 -1.558 0.000 2.673 143 R HA 0.253 4.593 4.340 0.000 0.000 0.281 143 R C -1.122 174.375 176.300 -1.339 0.000 0.991 143 R CA -1.016 54.430 56.100 -1.091 0.000 0.896 143 R CB 2.087 32.032 30.300 -0.593 0.000 1.201 143 R HN 0.676 nan 8.270 nan 0.000 0.457 144 E N 1.152 120.889 120.200 -0.773 0.000 2.354 144 E HA 0.082 4.432 4.350 0.000 0.000 0.269 144 E C -0.450 176.013 176.600 -0.228 0.000 1.036 144 E CA 0.041 56.205 56.400 -0.395 0.000 0.876 144 E CB 0.491 30.133 29.700 -0.097 0.000 1.009 144 E HN 0.571 nan 8.360 nan 0.000 0.416 145 N N 1.593 120.237 118.700 -0.094 0.000 2.815 145 N HA -0.191 4.549 4.740 0.000 0.000 0.248 145 N C -0.621 174.879 175.510 -0.016 0.000 1.110 145 N CA -0.065 52.972 53.050 -0.022 0.000 0.699 145 N CB -0.945 37.521 38.487 -0.035 0.000 1.040 145 N HN 0.406 nan 8.380 nan 0.000 0.555 146 M N 0.356 119.936 119.600 -0.033 0.000 2.157 146 M HA 0.168 4.648 4.480 0.000 0.000 0.304 146 M C 1.235 177.578 176.300 0.071 0.000 1.171 146 M CA 0.074 55.339 55.300 -0.060 0.000 1.157 146 M CB 0.476 32.979 32.600 -0.162 0.000 1.403 146 M HN 0.273 nan 8.290 nan 0.000 0.473 147 S N -0.175 115.510 115.700 -0.025 0.000 2.672 147 S HA 0.250 4.720 4.470 0.000 0.000 0.276 147 S C 0.728 175.169 174.600 -0.265 0.000 1.207 147 S CA -0.849 57.345 58.200 -0.009 0.000 1.002 147 S CB 1.404 64.584 63.200 -0.033 0.000 0.998 147 S HN 0.808 nan 8.310 nan 0.000 0.542 148 K N 0.955 121.169 120.400 -0.310 0.000 2.044 148 K HA -0.238 4.082 4.320 0.000 0.000 0.210 148 K C 1.703 178.075 176.600 -0.380 0.000 1.049 148 K CA 2.219 58.130 56.287 -0.627 0.000 0.927 148 K CB -0.445 31.907 32.500 -0.246 0.000 0.713 148 K HN 0.811 nan 8.250 nan 0.000 0.443 149 E N 0.486 120.567 120.200 -0.199 0.000 2.077 149 E HA -0.180 4.170 4.350 0.000 0.000 0.193 149 E C 1.989 178.515 176.600 -0.124 0.000 0.989 149 E CA 1.583 57.904 56.400 -0.132 0.000 0.800 149 E CB -0.009 29.642 29.700 -0.081 0.000 0.746 149 E HN 0.441 nan 8.360 nan 0.000 0.452 150 E N 0.271 120.388 120.200 -0.138 0.000 2.051 150 E HA -0.150 4.200 4.350 0.000 0.000 0.192 150 E C 2.140 178.688 176.600 -0.087 0.000 0.991 150 E CA 1.553 57.885 56.400 -0.112 0.000 0.799 150 E CB -0.114 29.508 29.700 -0.129 0.000 0.748 150 E HN 0.185 nan 8.360 nan 0.000 0.449 151 T N 0.932 115.382 114.554 -0.174 0.000 2.708 151 T HA -0.137 4.213 4.350 0.000 0.000 0.266 151 T C 2.093 176.782 174.700 -0.019 0.000 1.037 151 T CA 1.127 63.165 62.100 -0.104 0.000 1.146 151 T CB -0.250 68.391 68.868 -0.378 0.000 0.865 151 T HN -0.025 nan 8.240 nan 0.000 0.435 152 V N 1.926 121.771 119.914 -0.116 0.000 2.568 152 V HA -0.166 3.954 4.120 0.000 0.000 0.253 152 V C 2.214 178.319 176.094 0.019 0.000 1.072 152 V CA 1.670 63.936 62.300 -0.056 0.000 1.084 152 V CB -0.542 31.230 31.823 -0.084 0.000 0.676 152 V HN 0.423 nan 8.190 nan 0.000 0.469 153 D N -0.816 119.606 120.400 0.037 0.000 2.137 153 D HA -0.096 4.544 4.640 0.000 0.000 0.202 153 D C 1.821 178.222 176.300 0.167 0.000 0.970 153 D CA 0.832 54.888 54.000 0.092 0.000 0.837 153 D CB -0.250 40.551 40.800 0.002 0.000 0.981 153 D HN 0.422 nan 8.370 nan 0.000 0.475 154 F N 1.745 121.694 119.950 -0.002 0.000 2.095 154 F HA -0.153 4.374 4.527 0.000 0.000 0.298 154 F C 2.050 177.931 175.800 0.134 0.000 1.104 154 F CA 1.241 59.276 58.000 0.058 0.000 1.232 154 F CB -0.505 38.496 39.000 0.002 0.000 0.987 154 F HN -0.123 nan 8.300 nan 0.000 0.475 155 I N 0.226 120.759 120.570 -0.062 0.000 2.202 155 I HA -0.294 3.876 4.170 0.000 0.000 0.242 155 I C 2.528 178.593 176.117 -0.087 0.000 1.091 155 I CA 1.709 62.910 61.300 -0.165 0.000 1.368 155 I CB -0.602 37.375 38.000 -0.038 0.000 1.058 155 I HN 0.122 nan 8.210 nan 0.000 0.410 156 K N 0.264 120.669 120.400 0.009 0.000 2.097 156 K HA -0.235 4.085 4.320 0.000 0.000 0.206 156 K C 2.115 178.696 176.600 -0.032 0.000 1.049 156 K CA 1.684 57.975 56.287 0.005 0.000 0.933 156 K CB -0.047 32.484 32.500 0.051 0.000 0.717 156 K HN 0.312 nan 8.250 nan 0.000 0.442 157 H N -0.514 118.505 119.070 -0.084 0.000 2.307 157 H HA 0.058 4.614 4.556 0.000 0.000 0.303 157 H C 2.247 177.406 175.328 -0.281 0.000 1.073 157 H CA 1.698 57.670 56.048 -0.127 0.000 1.338 157 H CB -0.246 29.523 29.762 0.011 0.000 1.389 157 H HN 0.116 nan 8.280 nan 0.000 0.503 158 S N 0.317 115.919 115.700 -0.163 0.000 2.359 158 S HA -0.158 4.312 4.470 0.000 0.000 0.223 158 S C 2.245 176.740 174.600 -0.175 0.000 1.039 158 S CA 1.347 59.394 58.200 -0.255 0.000 1.042 158 S CB -0.440 62.569 63.200 -0.319 0.000 0.915 158 S HN 0.264 nan 8.310 nan 0.000 0.439 159 L N 1.687 122.827 121.223 -0.138 0.000 2.201 159 L HA -0.091 4.249 4.340 0.000 0.000 0.212 159 L C 2.647 179.460 176.870 -0.095 0.000 1.105 159 L CA 1.313 56.100 54.840 -0.087 0.000 0.775 159 L CB -0.812 41.204 42.059 -0.071 0.000 0.913 159 L HN 0.439 nan 8.230 nan 0.000 0.440 160 S N -1.430 114.184 115.700 -0.145 0.000 2.423 160 S HA -0.153 4.317 4.470 0.000 0.000 0.231 160 S C 1.914 176.409 174.600 -0.174 0.000 1.014 160 S CA 0.476 58.575 58.200 -0.169 0.000 0.965 160 S CB -0.126 62.938 63.200 -0.226 0.000 0.785 160 S HN 0.373 nan 8.310 nan 0.000 0.495 161 Q N 1.479 121.185 119.800 -0.156 0.000 2.049 161 Q HA 0.205 4.545 4.340 0.000 0.000 0.198 161 Q C 2.653 178.695 176.000 0.071 0.000 0.971 161 Q CA 1.577 57.338 55.803 -0.071 0.000 0.833 161 Q CB -1.015 27.683 28.738 -0.066 0.000 0.896 161 Q HN 0.664 nan 8.270 nan 0.000 0.434 162 A N 1.170 124.047 122.820 0.095 0.000 1.865 162 A HA -0.186 4.134 4.320 0.000 0.000 0.217 162 A C 2.161 179.819 177.584 0.123 0.000 1.191 162 A CA 1.460 53.620 52.037 0.205 0.000 0.623 162 A CB -0.864 18.216 19.000 0.133 0.000 0.826 162 A HN 0.357 nan 8.150 nan 0.000 0.444 163 I N -0.677 119.895 120.570 0.003 0.000 2.361 163 I HA -0.265 3.905 4.170 0.000 0.000 0.251 163 I C 2.525 178.562 176.117 -0.134 0.000 1.133 163 I CA 1.828 63.100 61.300 -0.047 0.000 1.413 163 I CB -0.261 37.692 38.000 -0.079 0.000 1.073 163 I HN 0.425 nan 8.210 nan 0.000 0.424 164 K N 0.502 120.749 120.400 -0.255 0.000 2.097 164 K HA -0.183 4.137 4.320 0.000 0.000 0.205 164 K C 1.832 178.018 176.600 -0.690 0.000 1.050 164 K CA 1.681 57.639 56.287 -0.547 0.000 0.938 164 K CB -0.094 31.923 32.500 -0.805 0.000 0.718 164 K HN 0.302 nan 8.250 nan 0.000 0.442 165 W N 0.362 121.530 121.300 -0.219 0.000 2.683 165 W HA 0.122 4.782 4.660 0.000 0.000 0.267 165 W C 0.121 176.402 176.519 -0.397 0.000 1.243 165 W CA -0.673 56.398 57.345 -0.455 0.000 1.380 165 W CB 0.275 29.194 29.460 -0.902 0.000 1.063 165 W HN 0.006 nan 8.180 nan 0.000 0.599 166 D N -0.338 120.121 120.400 0.099 0.000 2.359 166 D HA 0.235 4.875 4.640 0.000 0.000 0.230 166 D C 1.440 177.808 176.300 0.114 0.000 1.118 166 D CA 0.028 54.181 54.000 0.254 0.000 0.844 166 D CB 1.382 42.449 40.800 0.446 0.000 1.059 166 D HN 0.057 nan 8.370 nan 0.000 0.493 167 G N 2.105 110.959 108.800 0.089 0.000 2.498 167 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 167 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 167 G C 1.272 176.198 174.900 0.042 0.000 1.119 167 G CA 0.245 45.370 45.100 0.042 0.000 0.766 167 G HN 0.495 nan 8.290 nan 0.000 0.552 168 S N -0.015 115.729 115.700 0.074 0.000 2.522 168 S HA 0.173 4.643 4.470 0.000 0.000 0.227 168 S C 1.047 175.672 174.600 0.042 0.000 0.986 168 S CA -0.019 58.215 58.200 0.056 0.000 0.929 168 S CB 0.212 63.455 63.200 0.072 0.000 0.769 168 S HN 0.251 nan 8.310 nan 0.000 0.529 169 S N 0.065 115.794 115.700 0.048 0.000 2.621 169 S HA 0.845 5.315 4.470 0.000 0.000 0.302 169 S C 0.350 174.948 174.600 -0.003 0.000 1.093 169 S CA -0.381 57.837 58.200 0.029 0.000 1.017 169 S CB 1.915 65.148 63.200 0.054 0.000 1.077 169 S HN 0.541 nan 8.310 nan 0.000 0.517 170 G N -0.526 108.264 108.800 -0.018 0.000 2.333 170 G HA2 0.545 4.505 3.960 0.000 0.000 0.288 170 G HA3 0.545 4.505 3.960 0.000 0.000 0.288 170 G C -0.051 174.826 174.900 -0.038 0.000 1.286 170 G CA 0.308 45.385 45.100 -0.039 0.000 0.865 170 G HN 1.606 nan 8.290 nan 0.000 0.506 171 G N -1.814 106.958 108.800 -0.046 0.000 2.509 171 G HA2 0.284 4.244 3.960 0.000 0.000 0.256 171 G HA3 0.284 4.244 3.960 0.000 0.000 0.256 171 G C 0.724 175.600 174.900 -0.040 0.000 1.152 171 G CA 1.544 46.620 45.100 -0.041 0.000 0.951 171 G HN 2.365 nan 8.290 nan 0.000 0.559 172 V N -0.934 118.962 119.914 -0.030 0.000 2.966 172 V HA 0.834 4.954 4.120 0.000 0.000 0.317 172 V C 0.761 176.840 176.094 -0.026 0.000 1.070 172 V CA -1.100 61.182 62.300 -0.029 0.000 1.008 172 V CB 1.653 33.464 31.823 -0.020 0.000 1.070 172 V HN 0.901 nan 8.190 nan 0.000 0.457 173 I N 2.420 122.972 120.570 -0.030 0.000 2.359 173 I HA 0.558 4.728 4.170 0.000 0.000 0.294 173 I C 0.323 176.430 176.117 -0.017 0.000 0.987 173 I CA -0.455 60.829 61.300 -0.027 0.000 1.225 173 I CB 1.396 39.373 38.000 -0.039 0.000 1.366 173 I HN 0.662 nan 8.210 nan 0.000 0.466 174 R N 6.685 127.181 120.500 -0.007 0.000 2.711 174 R HA 0.796 5.136 4.340 0.000 0.000 0.284 174 R C -0.983 175.311 176.300 -0.009 0.000 0.968 174 R CA -0.781 55.318 56.100 -0.002 0.000 0.924 174 R CB 2.443 32.755 30.300 0.020 0.000 1.162 174 R HN 0.541 nan 8.270 nan 0.000 0.465 175 M N 1.256 120.840 119.600 -0.027 0.000 2.593 175 M HA 0.502 4.982 4.480 0.000 0.000 0.290 175 M C -1.334 174.906 176.300 -0.101 0.000 1.244 175 M CA -1.118 54.154 55.300 -0.047 0.000 0.857 175 M CB 2.936 35.509 32.600 -0.044 0.000 1.738 175 M HN 0.216 nan 8.290 nan 0.000 0.461 176 V N 2.153 121.974 119.914 -0.153 0.000 2.612 176 V HA 0.428 4.548 4.120 0.000 0.000 0.301 176 V C -0.887 175.066 176.094 -0.236 0.000 1.059 176 V CA -0.786 61.327 62.300 -0.310 0.000 0.886 176 V CB 2.204 33.641 31.823 -0.642 0.000 1.007 176 V HN 0.637 nan 8.190 nan 0.000 0.426 177 V N 6.073 125.875 119.914 -0.186 0.000 2.407 177 V HA 0.503 4.623 4.120 0.000 0.000 0.278 177 V C -0.483 175.540 176.094 -0.119 0.000 1.037 177 V CA -0.617 61.640 62.300 -0.071 0.000 0.900 177 V CB 1.493 33.307 31.823 -0.015 0.000 0.983 177 V HN 0.543 nan 8.190 nan 0.000 0.459 178 L N 5.835 127.021 121.223 -0.062 0.000 2.318 178 L HA 0.716 5.056 4.340 0.000 0.000 0.277 178 L C 0.336 177.067 176.870 -0.231 0.000 1.008 178 L CA 0.402 55.187 54.840 -0.091 0.000 0.846 178 L CB 1.434 43.502 42.059 0.016 0.000 1.220 178 L HN 1.015 nan 8.230 nan 0.000 0.423 179 T N -1.061 113.231 114.554 -0.436 0.000 2.841 179 T HA 0.656 5.006 4.350 0.000 0.000 0.296 179 T C 1.000 175.127 174.700 -0.955 0.000 1.166 179 T CA -0.169 61.391 62.100 -0.901 0.000 1.007 179 T CB 1.443 70.071 68.868 -0.399 0.000 1.253 179 T HN 0.296 nan 8.240 nan 0.000 0.511 180 A N 0.482 122.709 122.820 -0.988 0.000 2.024 180 A HA 0.388 4.708 4.320 0.000 0.000 0.220 180 A C 1.625 179.136 177.584 -0.122 0.000 1.164 180 A CA 1.413 53.299 52.037 -0.251 0.000 0.643 180 A CB -1.457 17.555 19.000 0.021 0.000 0.806 180 A HN 1.404 nan 8.150 nan 0.000 0.451 184 V N 0.972 120.872 119.914 -0.025 0.000 2.487 184 V HA 0.687 4.807 4.120 0.000 0.000 0.298 184 V C -0.563 175.486 176.094 -0.076 0.000 1.028 184 V CA -0.514 61.747 62.300 -0.064 0.000 0.860 184 V CB 1.524 33.355 31.823 0.013 0.000 0.991 184 V HN 0.756 nan 8.190 nan 0.000 0.427 185 E N 4.140 124.265 120.200 -0.124 0.000 2.224 185 E HA 0.471 4.821 4.350 0.000 0.000 0.265 185 E C -0.906 175.619 176.600 -0.126 0.000 0.878 185 E CA -0.908 55.436 56.400 -0.093 0.000 0.759 185 E CB 1.491 31.151 29.700 -0.066 0.000 1.164 185 E HN 0.487 nan 8.360 nan 0.000 0.414 186 R N 4.293 124.744 120.500 -0.083 0.000 2.254 186 R HA 0.467 4.807 4.340 0.000 0.000 0.318 186 R C -0.358 175.912 176.300 -0.049 0.000 1.031 186 R CA -0.266 55.790 56.100 -0.072 0.000 0.905 186 R CB 0.665 30.953 30.300 -0.021 0.000 1.050 186 R HN 0.557 nan 8.270 nan 0.000 0.456 187 L N 0.000 121.193 121.223 -0.051 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 187 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502