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 3nzj_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 0.000 174.730 174.700 0.049 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 0.036 0.000 0.612 2 S N 2.677 118.401 115.700 0.041 0.000 2.707 2 S HA 0.773 5.243 4.470 0.000 0.000 0.303 2 S C -0.426 174.187 174.600 0.020 0.000 1.132 2 S CA -0.782 57.440 58.200 0.037 0.000 1.046 2 S CB 0.344 63.570 63.200 0.044 0.000 1.004 2 S HN 0.699 nan 8.310 nan 0.000 0.483 3 I N 0.959 121.537 120.570 0.014 0.000 2.769 3 I HA 0.843 5.013 4.170 0.000 0.000 0.298 3 I C -0.855 175.264 176.117 0.003 0.000 1.128 3 I CA -1.241 60.067 61.300 0.012 0.000 1.031 3 I CB 2.194 40.207 38.000 0.021 0.000 1.235 3 I HN 0.721 nan 8.210 nan 0.000 0.423 4 M N 3.604 123.210 119.600 0.011 0.000 2.603 4 M HA 0.912 5.392 4.480 0.000 0.000 0.275 4 M C -2.095 174.237 176.300 0.053 0.000 1.226 4 M CA -0.599 54.714 55.300 0.022 0.000 0.870 4 M CB 2.368 34.973 32.600 0.009 0.000 1.716 4 M HN 0.833 nan 8.290 nan 0.000 0.482 5 A N 1.752 124.622 122.820 0.084 0.000 2.393 5 A HA 0.842 5.162 4.320 0.000 0.000 0.306 5 A C -1.440 176.254 177.584 0.182 0.000 1.050 5 A CA -0.738 51.367 52.037 0.114 0.000 0.724 5 A CB 2.000 21.055 19.000 0.091 0.000 1.248 5 A HN 0.792 nan 8.150 nan 0.000 0.424 6 V N 2.278 122.330 119.914 0.231 0.000 2.482 6 V HA 0.518 4.638 4.120 0.000 0.000 0.295 6 V C 0.397 176.715 176.094 0.374 0.000 1.026 6 V CA -0.301 62.199 62.300 0.332 0.000 0.856 6 V CB 1.673 33.745 31.823 0.416 0.000 1.001 6 V HN 1.099 nan 8.190 nan 0.000 0.424 7 T N 2.602 117.369 114.554 0.354 0.000 2.910 7 T HA 0.770 5.120 4.350 0.000 0.000 0.293 7 T C -0.528 174.438 174.700 0.444 0.000 1.015 7 T CA -0.211 62.088 62.100 0.332 0.000 1.094 7 T CB 1.032 70.020 68.868 0.201 0.000 0.968 7 T HN 0.781 nan 8.240 nan 0.000 0.521 8 F N -1.107 118.920 119.950 0.127 0.000 2.869 8 F HA 0.603 5.130 4.527 0.000 0.000 0.325 8 F C -0.115 175.719 175.800 0.057 0.000 1.184 8 F CA -1.932 56.111 58.000 0.073 0.000 0.951 8 F CB 1.361 40.392 39.000 0.050 0.000 1.421 8 F HN 0.615 nan 8.300 nan 0.000 0.501 9 K N 2.374 122.788 120.400 0.023 0.000 2.264 9 K HA -0.131 4.189 4.320 0.000 0.000 0.262 9 K C 0.833 177.241 176.600 -0.320 0.000 1.247 9 K CA 0.108 56.339 56.287 -0.093 0.000 1.248 9 K CB 0.168 32.708 32.500 0.066 0.000 0.825 9 K HN 0.643 nan 8.250 nan 0.000 0.468 10 K N 3.302 123.626 120.400 -0.126 0.000 2.846 10 K HA -0.160 4.160 4.320 0.000 0.000 0.213 10 K C 0.264 176.806 176.600 -0.096 0.000 0.892 10 K CA 1.055 57.295 56.287 -0.079 0.000 0.947 10 K CB -0.660 31.812 32.500 -0.046 0.000 0.785 10 K HN 0.781 nan 8.250 nan 0.000 0.464 11 G N -1.221 106.971 108.800 -1.013 0.000 3.244 11 G HA2 0.410 4.370 3.960 0.000 0.000 0.197 11 G HA3 0.410 4.370 3.960 0.000 0.000 0.197 11 G C -0.862 173.927 174.900 -0.187 0.000 1.531 11 G CA 0.077 44.971 45.100 -0.344 0.000 0.747 11 G HN 0.172 nan 8.290 nan 0.000 0.763 12 V N -0.002 120.001 119.914 0.149 0.000 3.077 12 V HA 0.647 4.767 4.120 0.000 0.000 0.299 12 V C -1.727 174.575 176.094 0.347 0.000 1.276 12 V CA -0.797 61.707 62.300 0.340 0.000 0.993 12 V CB 2.036 33.992 31.823 0.221 0.000 1.076 12 V HN 0.509 nan 8.190 nan 0.000 0.434 13 I N 5.712 126.456 120.570 0.290 0.000 2.545 13 I HA 0.507 4.677 4.170 0.000 0.000 0.292 13 I C -1.288 174.880 176.117 0.086 0.000 1.040 13 I CA -0.794 60.583 61.300 0.128 0.000 1.068 13 I CB 1.973 39.999 38.000 0.043 0.000 1.251 13 I HN 0.372 nan 8.210 nan 0.000 0.424 14 L N 4.677 125.914 121.223 0.024 0.000 2.325 14 L HA 0.833 5.173 4.340 0.000 0.000 0.278 14 L C 0.370 177.245 176.870 0.009 0.000 1.023 14 L CA 0.008 54.868 54.840 0.034 0.000 0.811 14 L CB 1.780 43.867 42.059 0.045 0.000 1.249 14 L HN 0.702 nan 8.230 nan 0.000 0.431 15 G N 0.943 109.755 108.800 0.019 0.000 2.612 15 G HA2 0.894 4.854 3.960 0.000 0.000 0.298 15 G HA3 0.894 4.854 3.960 0.000 0.000 0.298 15 G C -1.883 173.024 174.900 0.011 0.000 1.336 15 G CA -0.200 44.901 45.100 0.002 0.000 0.953 15 G HN 0.845 nan 8.290 nan 0.000 0.482 16 A N 0.969 123.794 122.820 0.008 0.000 2.608 16 A HA 0.703 5.023 4.320 0.000 0.000 0.292 16 A C -1.229 176.358 177.584 0.005 0.000 1.066 16 A CA -0.655 51.390 52.037 0.014 0.000 0.676 16 A CB 1.482 20.502 19.000 0.034 0.000 1.277 16 A HN 0.945 nan 8.150 nan 0.000 0.413 17 D N 0.411 120.814 120.400 0.005 0.000 2.264 17 D HA 0.632 5.272 4.640 0.000 0.000 0.249 17 D C 0.839 177.141 176.300 0.004 0.000 1.070 17 D CA 0.257 54.255 54.000 -0.003 0.000 0.912 17 D CB 1.673 42.471 40.800 -0.002 0.000 1.193 17 D HN 0.880 nan 8.370 nan 0.000 0.427 18 L N -0.374 120.757 121.223 -0.153 0.000 2.047 18 L HA -0.145 4.195 4.340 0.000 0.000 0.499 18 L C 0.383 177.186 176.870 -0.112 0.000 0.951 18 L CA 0.500 55.228 54.840 -0.187 0.000 3.296 18 L CB -0.924 40.874 42.059 -0.436 0.000 0.773 18 L HN 0.850 nan 8.230 nan 0.000 0.799 19 R N 0.490 120.982 120.500 -0.012 0.000 8.489 19 R HA 0.166 4.506 4.340 0.000 0.000 0.247 19 R C -1.425 174.865 176.300 -0.016 0.000 0.818 19 R CA 0.624 56.709 56.100 -0.024 0.000 2.069 19 R CB -0.253 30.031 30.300 -0.027 0.000 1.126 19 R HN 0.392 nan 8.270 nan 0.000 1.010 20 T N 1.012 115.548 114.554 -0.030 0.000 2.824 20 T HA 0.697 5.047 4.350 0.000 0.000 0.282 20 T C -0.080 174.598 174.700 -0.036 0.000 0.993 20 T CA -0.176 61.915 62.100 -0.016 0.000 0.967 20 T CB 1.873 70.739 68.868 -0.003 0.000 0.960 20 T HN 0.632 nan 8.240 nan 0.000 0.441 21 T N -1.012 113.535 114.554 -0.011 0.000 2.924 21 T HA 0.766 5.116 4.350 0.000 0.000 0.291 21 T C -0.236 174.486 174.700 0.037 0.000 1.045 21 T CA -0.912 61.184 62.100 -0.007 0.000 1.015 21 T CB 1.698 70.568 68.868 0.004 0.000 1.103 21 T HN 0.885 nan 8.240 nan 0.000 0.496 22 T N -0.726 113.874 114.554 0.077 0.000 3.064 22 T HA 0.675 5.025 4.350 0.000 0.000 0.367 22 T C 0.930 175.696 174.700 0.110 0.000 1.202 22 T CA -0.031 62.127 62.100 0.096 0.000 1.133 22 T CB 0.244 69.186 68.868 0.123 0.000 1.074 22 T HN 1.844 nan 8.240 nan 0.000 0.519 23 G N 2.905 111.752 108.800 0.078 0.000 2.527 23 G HA2 -0.038 3.922 3.960 0.000 0.000 0.262 23 G HA3 -0.038 3.922 3.960 0.000 0.000 0.262 23 G C 0.929 175.877 174.900 0.080 0.000 1.153 23 G CA 0.025 45.170 45.100 0.074 0.000 0.954 23 G HN 1.612 nan 8.290 nan 0.000 0.552 24 A N -1.035 121.842 122.820 0.095 0.000 2.267 24 A HA 0.580 4.900 4.320 0.000 0.000 0.213 24 A C 0.766 178.427 177.584 0.128 0.000 1.192 24 A CA 1.244 53.335 52.037 0.089 0.000 0.851 24 A CB -0.022 19.024 19.000 0.076 0.000 0.881 24 A HN 1.508 nan 8.150 nan 0.000 0.494 25 Y N 0.887 121.194 120.300 0.013 0.000 2.319 25 Y HA 0.462 5.012 4.550 0.000 0.000 0.328 25 Y C 0.003 175.910 175.900 0.012 0.000 1.133 25 Y CA -1.296 56.810 58.100 0.010 0.000 1.265 25 Y CB 0.407 38.873 38.460 0.010 0.000 1.218 25 Y HN 0.145 nan 8.280 nan 0.000 0.508 26 I N 7.560 127.731 120.570 -0.665 0.000 2.281 26 I HA 0.168 4.338 4.170 0.000 0.000 0.293 26 I C 0.966 176.574 176.117 -0.849 0.000 1.085 26 I CA -0.019 60.959 61.300 -0.537 0.000 1.257 26 I CB 0.767 38.561 38.000 -0.343 0.000 1.430 26 I HN 0.884 nan 8.210 nan 0.000 0.489 27 A N 5.527 128.082 122.820 -0.443 0.000 2.014 27 A HA -0.065 4.255 4.320 0.000 0.000 0.218 27 A C 0.956 178.461 177.584 -0.131 0.000 1.163 27 A CA 1.218 53.133 52.037 -0.204 0.000 0.652 27 A CB -0.118 18.892 19.000 0.017 0.000 0.808 27 A HN 0.717 nan 8.150 nan 0.000 0.449 28 N N -1.197 117.424 118.700 -0.131 0.000 2.503 28 N HA 0.164 4.904 4.740 0.000 0.000 0.287 28 N C 0.143 175.605 175.510 -0.080 0.000 1.096 28 N CA -0.383 52.622 53.050 -0.075 0.000 0.936 28 N CB 1.235 39.705 38.487 -0.029 0.000 1.570 28 N HN 0.338 nan 8.380 nan 0.000 0.504 29 R N 1.275 121.731 120.500 -0.074 0.000 2.334 29 R HA 0.194 4.535 4.340 0.000 0.000 0.216 29 R C 0.397 176.675 176.300 -0.037 0.000 0.905 29 R CA 0.377 56.439 56.100 -0.063 0.000 1.064 29 R CB -0.069 30.189 30.300 -0.070 0.000 1.046 29 R HN 0.179 nan 8.270 nan 0.000 0.508 30 V N -1.663 118.237 119.914 -0.024 0.000 2.909 30 V HA 0.295 4.415 4.120 0.000 0.000 0.362 30 V C -0.147 175.949 176.094 0.002 0.000 1.356 30 V CA -0.767 61.528 62.300 -0.010 0.000 1.195 30 V CB 0.223 32.042 31.823 -0.006 0.000 1.256 30 V HN 0.020 nan 8.190 nan 0.000 0.567 31 T N 2.028 116.583 114.554 0.002 0.000 2.937 31 T HA 0.163 4.513 4.350 0.000 0.000 0.316 31 T C -0.172 174.545 174.700 0.029 0.000 1.079 31 T CA 0.914 63.023 62.100 0.015 0.000 1.131 31 T CB 0.840 69.716 68.868 0.013 0.000 1.000 31 T HN 0.663 nan 8.240 nan 0.000 0.549 32 D N 0.915 121.341 120.400 0.043 0.000 2.441 32 D HA 0.240 4.880 4.640 0.000 0.000 0.231 32 D C 0.513 176.859 176.300 0.077 0.000 1.073 32 D CA -0.637 53.402 54.000 0.065 0.000 0.850 32 D CB 0.738 41.585 40.800 0.078 0.000 1.062 32 D HN 0.387 nan 8.370 nan 0.000 0.524 33 K N 2.547 122.995 120.400 0.080 0.000 2.393 33 K HA 0.203 4.523 4.320 0.000 0.000 0.193 33 K C 0.377 177.052 176.600 0.126 0.000 1.026 33 K CA 0.027 56.365 56.287 0.085 0.000 1.064 33 K CB 0.561 33.099 32.500 0.063 0.000 0.833 33 K HN 0.350 nan 8.250 nan 0.000 0.521 34 L N 2.420 123.748 121.223 0.174 0.000 2.295 34 L HA 0.149 4.489 4.340 0.000 0.000 0.288 34 L C -0.330 176.759 176.870 0.365 0.000 1.079 34 L CA -0.111 54.907 54.840 0.297 0.000 0.830 34 L CB 0.714 42.953 42.059 0.300 0.000 1.200 34 L HN -0.053 nan 8.230 nan 0.000 0.438 35 T N 3.371 118.087 114.554 0.270 0.000 2.771 35 T HA 0.290 4.640 4.350 0.000 0.000 0.281 35 T C 0.112 174.686 174.700 -0.211 0.000 0.982 35 T CA -0.575 61.557 62.100 0.052 0.000 0.978 35 T CB 1.531 70.441 68.868 0.070 0.000 0.930 35 T HN 0.416 nan 8.240 nan 0.000 0.447 36 R N 2.890 122.936 120.500 -0.756 0.000 2.267 36 R HA 0.311 4.651 4.340 0.000 0.000 0.319 36 R C 0.868 176.867 176.300 -0.500 0.000 1.067 36 R CA -0.101 55.235 56.100 -1.273 0.000 0.936 36 R CB 0.458 29.835 30.300 -1.538 0.000 1.006 36 R HN 0.608 nan 8.270 nan 0.000 0.452 37 V N 0.308 120.050 119.914 -0.288 0.000 3.645 37 V HA 0.312 4.432 4.120 0.000 0.000 0.275 37 V C 0.014 176.134 176.094 0.044 0.000 1.356 37 V CA 0.079 62.351 62.300 -0.048 0.000 1.051 37 V CB -0.257 31.625 31.823 0.098 0.000 0.828 37 V HN 0.798 nan 8.190 nan 0.000 0.441 38 H N -0.972 118.024 119.070 -0.123 0.000 3.003 38 H HA 0.341 4.897 4.556 0.000 0.000 0.327 38 H C 0.282 175.626 175.328 0.028 0.000 1.353 38 H CA -0.119 55.914 56.048 -0.025 0.000 1.142 38 H CB 1.482 31.267 29.762 0.039 0.000 1.864 38 H HN -0.094 nan 8.280 nan 0.000 0.529 39 D N 1.295 121.466 120.400 -0.382 0.000 2.204 39 D HA -0.182 4.458 4.640 0.000 0.000 0.189 39 D C 0.276 176.755 176.300 0.297 0.000 1.006 39 D CA 1.750 55.722 54.000 -0.047 0.000 0.855 39 D CB 0.205 40.936 40.800 -0.116 0.000 0.946 39 D HN 0.385 nan 8.370 nan 0.000 0.448 40 K N -0.326 120.282 120.400 0.347 0.000 2.618 40 K HA 0.199 4.519 4.320 0.000 0.000 0.207 40 K C -0.539 176.352 176.600 0.485 0.000 1.058 40 K CA -0.232 56.316 56.287 0.435 0.000 1.086 40 K CB 1.250 33.965 32.500 0.359 0.000 0.827 40 K HN 0.020 nan 8.250 nan 0.000 0.481 41 I N 0.763 121.640 120.570 0.511 0.000 2.410 41 I HA 0.344 4.515 4.170 0.000 0.000 0.286 41 I C -0.761 175.631 176.117 0.458 0.000 1.009 41 I CA -0.960 60.595 61.300 0.424 0.000 1.111 41 I CB 0.448 38.618 38.000 0.283 0.000 1.262 41 I HN 0.032 nan 8.210 nan 0.000 0.443 42 W N 5.634 127.026 121.300 0.155 0.000 2.929 42 W HA 0.726 5.386 4.660 0.000 0.000 0.345 42 W C -0.309 176.270 176.519 0.100 0.000 1.151 42 W CA -0.494 56.931 57.345 0.133 0.000 1.111 42 W CB 1.661 31.186 29.460 0.108 0.000 1.449 42 W HN 0.698 nan 8.180 nan 0.000 0.572 43 C N -0.549 118.933 119.300 0.304 0.000 3.090 43 C HA 0.883 5.343 4.460 0.000 0.000 0.305 43 C C -0.706 174.357 174.990 0.122 0.000 1.292 43 C CA -1.033 58.053 59.018 0.114 0.000 1.482 43 C CB 0.698 28.393 27.740 -0.075 0.000 1.897 43 C HN 0.659 nan 8.230 nan 0.000 0.469 44 C N 2.086 121.414 119.300 0.047 0.000 2.351 44 C HA 0.772 5.232 4.460 0.000 0.000 0.326 44 C C 0.319 175.320 174.990 0.018 0.000 1.272 44 C CA -0.387 58.665 59.018 0.056 0.000 1.650 44 C CB 0.393 28.161 27.740 0.047 0.000 2.257 44 C HN 0.971 nan 8.230 nan 0.000 0.505 45 R N 1.760 122.285 120.500 0.041 0.000 2.532 45 R HA 0.739 5.079 4.340 0.000 0.000 0.295 45 R C -0.320 176.001 176.300 0.036 0.000 0.968 45 R CA -0.009 56.114 56.100 0.038 0.000 0.916 45 R CB 1.773 32.111 30.300 0.064 0.000 1.124 45 R HN 0.910 nan 8.270 nan 0.000 0.463 46 S N 0.268 115.988 115.700 0.033 0.000 2.541 46 S HA 0.853 5.323 4.470 0.000 0.000 0.271 46 S C -0.028 174.594 174.600 0.037 0.000 1.133 46 S CA -0.099 58.121 58.200 0.033 0.000 0.876 46 S CB 2.304 65.520 63.200 0.027 0.000 1.105 46 S HN 1.002 nan 8.310 nan 0.000 0.470 47 G N 1.431 110.253 108.800 0.036 0.000 2.418 47 G HA2 0.096 4.056 3.960 0.000 0.000 0.206 47 G HA3 0.096 4.056 3.960 0.000 0.000 0.206 47 G C -0.097 174.826 174.900 0.038 0.000 1.202 47 G CA -0.227 44.896 45.100 0.037 0.000 1.061 47 G HN 2.030 nan 8.290 nan 0.000 0.563 48 S N 1.056 116.779 115.700 0.039 0.000 2.498 48 S HA 0.510 4.980 4.470 0.000 0.000 0.281 48 S C 1.733 176.358 174.600 0.042 0.000 1.265 48 S CA 0.740 58.962 58.200 0.038 0.000 1.071 48 S CB 0.829 64.050 63.200 0.035 0.000 0.894 48 S HN 2.125 nan 8.310 nan 0.000 0.491 49 A N 5.738 128.582 122.820 0.039 0.000 1.933 49 A HA 0.109 4.429 4.320 0.000 0.000 0.218 49 A C 2.415 180.023 177.584 0.041 0.000 1.175 49 A CA 1.732 53.794 52.037 0.041 0.000 0.628 49 A CB -1.366 17.656 19.000 0.037 0.000 0.814 49 A HN 1.248 nan 8.150 nan 0.000 0.444 50 A N 0.159 123.001 122.820 0.036 0.000 1.877 50 A HA -0.200 4.120 4.320 0.000 0.000 0.216 50 A C 1.803 179.409 177.584 0.037 0.000 1.186 50 A CA 1.956 54.013 52.037 0.032 0.000 0.620 50 A CB -0.614 18.402 19.000 0.027 0.000 0.822 50 A HN 0.463 nan 8.150 nan 0.000 0.443 51 D N -0.365 120.059 120.400 0.041 0.000 2.084 51 D HA -0.130 4.510 4.640 0.000 0.000 0.194 51 D C 2.386 178.726 176.300 0.067 0.000 0.990 51 D CA 2.345 56.374 54.000 0.048 0.000 0.826 51 D CB -0.840 39.988 40.800 0.047 0.000 0.971 51 D HN 0.618 nan 8.370 nan 0.000 0.453 52 T N -1.279 113.321 114.554 0.075 0.000 2.867 52 T HA -0.149 4.201 4.350 0.000 0.000 0.268 52 T C 1.919 176.684 174.700 0.108 0.000 1.057 52 T CA 1.047 63.210 62.100 0.105 0.000 1.136 52 T CB -0.292 68.632 68.868 0.093 0.000 0.874 52 T HN 0.146 nan 8.240 nan 0.000 0.466 53 Q N 0.803 120.648 119.800 0.075 0.000 2.079 53 Q HA 0.130 4.470 4.340 0.000 0.000 0.200 53 Q C 2.826 178.857 176.000 0.052 0.000 0.974 53 Q CA 1.329 57.169 55.803 0.062 0.000 0.840 53 Q CB -0.400 28.364 28.738 0.044 0.000 0.898 53 Q HN 0.735 nan 8.270 nan 0.000 0.430 54 A N 0.679 123.525 122.820 0.044 0.000 1.898 54 A HA -0.165 4.155 4.320 0.000 0.000 0.216 54 A C 2.000 179.602 177.584 0.031 0.000 1.181 54 A CA 1.081 53.135 52.037 0.029 0.000 0.620 54 A CB -0.508 18.506 19.000 0.023 0.000 0.819 54 A HN 0.268 nan 8.150 nan 0.000 0.442 55 I N -0.161 120.442 120.570 0.056 0.000 2.142 55 I HA -0.259 3.911 4.170 0.000 0.000 0.240 55 I C 2.970 179.081 176.117 -0.009 0.000 1.078 55 I CA 1.205 62.533 61.300 0.046 0.000 1.343 55 I CB -0.286 37.796 38.000 0.137 0.000 1.046 55 I HN 0.329 nan 8.210 nan 0.000 0.405 56 A N 0.317 123.193 122.820 0.092 0.000 1.883 56 A HA -0.277 4.043 4.320 0.000 0.000 0.217 56 A C 1.980 179.564 177.584 -0.000 0.000 1.186 56 A CA 2.318 54.405 52.037 0.083 0.000 0.624 56 A CB -0.791 18.313 19.000 0.173 0.000 0.822 56 A HN 0.372 nan 8.150 nan 0.000 0.444 57 D N -0.045 120.366 120.400 0.018 0.000 2.123 57 D HA -0.135 4.505 4.640 0.000 0.000 0.196 57 D C 1.808 178.127 176.300 0.031 0.000 0.992 57 D CA 1.245 55.254 54.000 0.015 0.000 0.833 57 D CB -0.338 40.467 40.800 0.008 0.000 0.954 57 D HN 0.548 nan 8.370 nan 0.000 0.455 58 I N 0.118 120.701 120.570 0.022 0.000 2.252 58 I HA -0.192 3.978 4.170 0.000 0.000 0.245 58 I C 2.311 178.515 176.117 0.146 0.000 1.102 58 I CA 0.454 61.808 61.300 0.091 0.000 1.385 58 I CB -0.067 37.978 38.000 0.076 0.000 1.064 58 I HN -0.101 nan 8.210 nan 0.000 0.414 59 V N 0.608 120.479 119.914 -0.072 0.000 2.343 59 V HA -0.332 3.788 4.120 0.000 0.000 0.247 59 V C 2.493 178.554 176.094 -0.055 0.000 1.051 59 V CA 2.068 64.245 62.300 -0.204 0.000 1.036 59 V CB -0.714 30.641 31.823 -0.780 0.000 0.654 59 V HN 0.510 nan 8.190 nan 0.000 0.451 60 Q N -0.824 118.962 119.800 -0.023 0.000 2.096 60 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 60 Q C 2.238 178.273 176.000 0.058 0.000 0.982 60 Q CA 2.471 58.287 55.803 0.022 0.000 0.850 60 Q CB -0.375 28.373 28.738 0.017 0.000 0.901 60 Q HN 0.771 nan 8.270 nan 0.000 0.422 61 Y N 0.303 120.583 120.300 -0.032 0.000 2.097 61 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 61 Y C 2.151 178.008 175.900 -0.071 0.000 1.152 61 Y CA 2.279 60.340 58.100 -0.065 0.000 1.136 61 Y CB -0.601 37.793 38.460 -0.111 0.000 0.975 61 Y HN 0.280 nan 8.280 nan 0.000 0.498 62 H N 0.113 119.070 119.070 -0.188 0.000 2.387 62 H HA -0.133 4.423 4.556 0.000 0.000 0.299 62 H C 2.272 177.502 175.328 -0.163 0.000 1.099 62 H CA 2.039 57.942 56.048 -0.242 0.000 1.315 62 H CB -0.186 29.528 29.762 -0.080 0.000 1.380 62 H HN 0.407 nan 8.280 nan 0.000 0.513 63 L N 0.136 121.355 121.223 -0.007 0.000 2.240 63 L HA -0.075 4.265 4.340 0.000 0.000 0.211 63 L C 2.492 179.378 176.870 0.028 0.000 1.106 63 L CA 0.672 55.498 54.840 -0.023 0.000 0.793 63 L CB -0.198 41.819 42.059 -0.070 0.000 0.927 63 L HN 0.244 nan 8.230 nan 0.000 0.446 64 E N 0.539 120.731 120.200 -0.013 0.000 2.072 64 E HA -0.227 4.123 4.350 0.000 0.000 0.190 64 E C 2.166 178.721 176.600 -0.075 0.000 0.982 64 E CA 0.731 57.132 56.400 0.001 0.000 0.803 64 E CB 0.149 29.834 29.700 -0.024 0.000 0.755 64 E HN 0.232 nan 8.360 nan 0.000 0.453 65 L N 0.357 121.453 121.223 -0.213 0.000 2.093 65 L HA -0.134 4.206 4.340 0.000 0.000 0.208 65 L C 2.062 178.841 176.870 -0.152 0.000 1.085 65 L CA 1.647 56.342 54.840 -0.242 0.000 0.755 65 L CB -0.805 40.997 42.059 -0.428 0.000 0.904 65 L HN 0.250 nan 8.230 nan 0.000 0.435 66 Y N -0.027 120.184 120.300 -0.147 0.000 2.145 66 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 66 Y C 2.419 178.260 175.900 -0.099 0.000 1.145 66 Y CA 2.501 60.578 58.100 -0.039 0.000 1.148 66 Y CB -0.540 37.945 38.460 0.041 0.000 0.981 66 Y HN 0.179 nan 8.280 nan 0.000 0.507 67 T N -0.538 114.100 114.554 0.140 0.000 2.720 67 T HA -0.208 4.142 4.350 0.000 0.000 0.268 67 T C 2.038 176.696 174.700 -0.070 0.000 1.037 67 T CA 1.735 63.888 62.100 0.088 0.000 1.144 67 T CB -0.474 68.504 68.868 0.183 0.000 0.864 67 T HN 0.342 nan 8.240 nan 0.000 0.444 68 S N 1.115 116.741 115.700 -0.125 0.000 2.399 68 S HA -0.100 4.370 4.470 0.000 0.000 0.231 68 S C 2.147 176.580 174.600 -0.278 0.000 1.022 68 S CA 1.034 59.138 58.200 -0.161 0.000 0.983 68 S CB -0.188 62.923 63.200 -0.148 0.000 0.803 68 S HN 0.593 nan 8.310 nan 0.000 0.480 69 Q N -1.355 118.132 119.800 -0.522 0.000 2.304 69 Q HA 0.180 4.520 4.340 0.000 0.000 0.204 69 Q C -0.152 175.373 176.000 -0.792 0.000 0.936 69 Q CA 0.550 55.866 55.803 -0.812 0.000 0.878 69 Q CB 0.310 28.201 28.738 -1.412 0.000 0.983 69 Q HN 0.567 nan 8.270 nan 0.000 0.516 73 T N 3.234 117.900 114.554 0.186 0.000 2.871 73 T HA 0.369 4.719 4.350 0.000 0.000 0.296 73 T C -1.786 173.014 174.700 0.167 0.000 0.998 73 T CA 0.220 62.428 62.100 0.178 0.000 1.162 73 T CB 0.741 69.716 68.868 0.179 0.000 0.947 73 T HN 0.479 nan 8.240 nan 0.000 0.536 74 P HA 0.261 nan 4.420 nan 0.000 0.282 74 P C -0.281 176.928 177.300 -0.153 0.000 1.249 74 P CA -0.683 62.286 63.100 -0.219 0.000 0.806 74 P CB 0.862 32.151 31.700 -0.685 0.000 0.984 75 S N 0.726 116.343 115.700 -0.138 0.000 2.603 75 S HA 0.106 4.576 4.470 0.000 0.000 0.268 75 S C 1.313 175.858 174.600 -0.091 0.000 1.317 75 S CA -0.116 58.039 58.200 -0.074 0.000 1.012 75 S CB -0.154 63.013 63.200 -0.054 0.000 0.926 75 S HN 0.463 nan 8.310 nan 0.000 0.539 76 T N 0.994 115.542 114.554 -0.010 0.000 2.788 76 T HA -0.130 4.220 4.350 0.000 0.000 0.268 76 T C 1.615 176.228 174.700 -0.145 0.000 1.044 76 T CA 1.712 63.828 62.100 0.027 0.000 1.139 76 T CB -0.507 68.470 68.868 0.183 0.000 0.867 76 T HN 0.831 nan 8.240 nan 0.000 0.454 77 E N 0.397 120.489 120.200 -0.180 0.000 2.085 77 E HA -0.173 4.177 4.350 0.000 0.000 0.194 77 E C 2.176 178.555 176.600 -0.368 0.000 0.994 77 E CA 1.400 57.531 56.400 -0.448 0.000 0.801 77 E CB -0.082 29.521 29.700 -0.161 0.000 0.743 77 E HN 0.362 nan 8.360 nan 0.000 0.453 78 T N 0.312 114.713 114.554 -0.255 0.000 2.788 78 T HA -0.126 4.224 4.350 0.000 0.000 0.268 78 T C 1.738 176.284 174.700 -0.256 0.000 1.044 78 T CA 1.196 63.134 62.100 -0.270 0.000 1.139 78 T CB -0.213 68.435 68.868 -0.367 0.000 0.867 78 T HN 0.330 nan 8.240 nan 0.000 0.454 79 A N 1.276 123.969 122.820 -0.213 0.000 1.898 79 A HA 0.190 4.510 4.320 0.000 0.000 0.216 79 A C 2.614 180.219 177.584 0.035 0.000 1.181 79 A CA 1.741 53.724 52.037 -0.090 0.000 0.620 79 A CB -1.009 17.997 19.000 0.009 0.000 0.819 79 A HN 0.499 nan 8.150 nan 0.000 0.442 80 A N -0.848 121.909 122.820 -0.105 0.000 1.972 80 A HA -0.078 4.242 4.320 0.000 0.000 0.219 80 A C 2.448 179.986 177.584 -0.077 0.000 1.169 80 A CA 2.061 54.031 52.037 -0.112 0.000 0.635 80 A CB -0.844 17.817 19.000 -0.565 0.000 0.810 80 A HN 0.553 nan 8.150 nan 0.000 0.446 81 S N -0.598 115.002 115.700 -0.166 0.000 2.368 81 S HA -0.120 4.350 4.470 0.000 0.000 0.225 81 S C 1.898 176.443 174.600 -0.091 0.000 1.030 81 S CA 1.617 59.737 58.200 -0.132 0.000 0.999 81 S CB -0.440 62.665 63.200 -0.158 0.000 0.844 81 S HN 0.299 nan 8.310 nan 0.000 0.459 82 V N 1.075 120.917 119.914 -0.120 0.000 2.358 82 V HA -0.088 4.032 4.120 0.000 0.000 0.246 82 V C 2.078 178.090 176.094 -0.137 0.000 1.047 82 V CA 1.815 64.003 62.300 -0.186 0.000 1.035 82 V CB -0.913 30.745 31.823 -0.274 0.000 0.658 82 V HN 0.466 nan 8.190 nan 0.000 0.452 83 F N 0.680 120.582 119.950 -0.080 0.000 2.095 83 F HA -0.182 4.345 4.527 0.000 0.000 0.298 83 F C 2.521 178.310 175.800 -0.019 0.000 1.104 83 F CA 2.144 60.124 58.000 -0.033 0.000 1.232 83 F CB -0.433 38.555 39.000 -0.020 0.000 0.987 83 F HN 0.013 nan 8.300 nan 0.000 0.475 84 K N 0.579 121.080 120.400 0.168 0.000 2.009 84 K HA -0.266 4.054 4.320 0.000 0.000 0.210 84 K C 2.092 178.748 176.600 0.094 0.000 1.049 84 K CA 1.974 58.318 56.287 0.095 0.000 0.929 84 K CB -0.392 32.113 32.500 0.008 0.000 0.714 84 K HN 0.148 nan 8.250 nan 0.000 0.440 85 E N 0.884 121.107 120.200 0.038 0.000 2.097 85 E HA -0.162 4.188 4.350 0.000 0.000 0.196 85 E C 2.107 178.744 176.600 0.062 0.000 1.000 85 E CA 1.465 57.890 56.400 0.043 0.000 0.804 85 E CB -0.203 29.475 29.700 -0.036 0.000 0.740 85 E HN 0.356 nan 8.360 nan 0.000 0.454 86 L N -0.805 120.436 121.223 0.030 0.000 2.056 86 L HA -0.192 4.148 4.340 0.000 0.000 0.207 86 L C 2.541 179.454 176.870 0.073 0.000 1.078 86 L CA 1.008 55.868 54.840 0.033 0.000 0.749 86 L CB -0.333 41.728 42.059 0.004 0.000 0.901 86 L HN 0.314 nan 8.230 nan 0.000 0.433 87 C N -1.529 117.841 119.300 0.117 0.000 2.457 87 C HA -0.177 4.283 4.460 0.000 0.000 0.278 87 C C 2.705 177.775 174.990 0.133 0.000 1.309 87 C CA 0.274 59.367 59.018 0.125 0.000 1.735 87 C CB -0.657 27.174 27.740 0.150 0.000 1.992 87 C HN 0.510 nan 8.230 nan 0.000 0.493 88 Y N 1.860 122.174 120.300 0.025 0.000 2.153 88 Y HA -0.145 4.405 4.550 0.000 0.000 0.289 88 Y C 2.475 178.381 175.900 0.010 0.000 1.127 88 Y CA 1.905 60.014 58.100 0.015 0.000 1.131 88 Y CB -0.195 38.268 38.460 0.004 0.000 0.995 88 Y HN 0.144 nan 8.280 nan 0.000 0.505 89 E N 0.500 120.676 120.200 -0.040 0.000 2.204 89 E HA -0.147 4.203 4.350 0.000 0.000 0.195 89 E C 0.513 177.041 176.600 -0.121 0.000 0.990 89 E CA 1.172 57.494 56.400 -0.130 0.000 0.821 89 E CB -0.164 29.536 29.700 0.000 0.000 0.750 89 E HN 0.457 nan 8.360 nan 0.000 0.477 90 N N -0.015 118.646 118.700 -0.065 0.000 2.338 90 N HA 0.013 4.753 4.740 0.000 0.000 0.251 90 N C 0.565 176.051 175.510 -0.039 0.000 1.199 90 N CA 0.053 53.077 53.050 -0.044 0.000 0.879 90 N CB 0.600 39.083 38.487 -0.008 0.000 1.159 90 N HN 0.252 nan 8.380 nan 0.000 0.514 91 K N -0.402 119.954 120.400 -0.074 0.000 2.218 91 K HA -0.089 4.231 4.320 0.000 0.000 0.205 91 K C 0.244 176.826 176.600 -0.031 0.000 1.046 91 K CA 0.875 57.136 56.287 -0.043 0.000 0.933 91 K CB 0.079 32.535 32.500 -0.072 0.000 0.728 91 K HN -0.076 nan 8.250 nan 0.000 0.454 95 L N 0.756 121.986 121.223 0.013 0.000 2.354 95 L HA 0.648 4.988 4.340 0.000 0.000 0.264 95 L C -0.392 176.496 176.870 0.029 0.000 1.008 95 L CA -0.466 54.390 54.840 0.026 0.000 0.819 95 L CB 2.393 44.473 42.059 0.036 0.000 1.339 95 L HN -0.166 nan 8.230 nan 0.000 0.420 96 T N 1.541 116.116 114.554 0.036 0.000 3.133 96 T HA 0.641 4.991 4.350 0.000 0.000 0.368 96 T C -0.627 174.100 174.700 0.044 0.000 1.190 96 T CA -0.445 61.677 62.100 0.036 0.000 1.282 96 T CB 1.081 69.967 68.868 0.030 0.000 1.042 96 T HN 0.631 nan 8.240 nan 0.000 0.536 97 A N 1.455 124.307 122.820 0.053 0.000 2.398 97 A HA 0.886 5.206 4.320 0.000 0.000 0.301 97 A C 0.025 177.642 177.584 0.056 0.000 1.041 97 A CA -0.930 51.144 52.037 0.061 0.000 0.711 97 A CB 1.558 20.609 19.000 0.085 0.000 1.240 97 A HN 0.750 nan 8.150 nan 0.000 0.420 98 G N 2.180 111.005 108.800 0.042 0.000 2.814 98 G HA2 0.538 4.498 3.960 0.000 0.000 0.300 98 G HA3 0.538 4.498 3.960 0.000 0.000 0.300 98 G C -0.817 174.083 174.900 0.001 0.000 1.406 98 G CA -0.218 44.899 45.100 0.028 0.000 1.041 98 G HN 0.434 nan 8.290 nan 0.000 0.532 99 I N 3.211 123.759 120.570 -0.035 0.000 2.412 99 I HA 0.450 4.620 4.170 0.000 0.000 0.296 99 I C -0.347 175.683 176.117 -0.145 0.000 0.987 99 I CA -1.958 59.258 61.300 -0.139 0.000 1.180 99 I CB 1.650 39.441 38.000 -0.349 0.000 1.340 99 I HN 0.201 nan 8.210 nan 0.000 0.455 100 I N 6.511 127.003 120.570 -0.129 0.000 2.362 100 I HA 0.365 4.535 4.170 0.000 0.000 0.289 100 I C -0.015 176.042 176.117 -0.101 0.000 0.994 100 I CA -0.696 60.560 61.300 -0.072 0.000 1.158 100 I CB 1.603 39.593 38.000 -0.017 0.000 1.315 100 I HN 0.093 nan 8.210 nan 0.000 0.451 101 V N 5.528 125.405 119.914 -0.062 0.000 2.483 101 V HA 0.848 4.968 4.120 0.000 0.000 0.295 101 V C 0.218 176.397 176.094 0.142 0.000 1.035 101 V CA -0.581 61.712 62.300 -0.011 0.000 0.896 101 V CB 1.640 33.445 31.823 -0.029 0.000 0.986 101 V HN 0.884 nan 8.190 nan 0.000 0.447 102 A N 3.270 126.201 122.820 0.184 0.000 2.459 102 A HA 0.951 5.271 4.320 0.000 0.000 0.296 102 A C -0.223 177.514 177.584 0.254 0.000 1.039 102 A CA 0.020 52.181 52.037 0.207 0.000 0.698 102 A CB 1.888 20.989 19.000 0.170 0.000 1.261 102 A HN 1.241 nan 8.150 nan 0.000 0.405 103 G N -0.284 108.662 108.800 0.244 0.000 2.690 103 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 103 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 103 G C -2.015 173.033 174.900 0.247 0.000 1.403 103 G CA -0.504 44.755 45.100 0.265 0.000 0.864 103 G HN 1.112 nan 8.290 nan 0.000 0.480 104 Y N 0.877 121.258 120.300 0.134 0.000 2.328 104 Y HA 0.569 5.119 4.550 0.000 0.000 0.336 104 Y C 0.058 176.011 175.900 0.089 0.000 0.960 104 Y CA -0.441 57.710 58.100 0.085 0.000 1.134 104 Y CB 2.236 40.730 38.460 0.057 0.000 1.166 104 Y HN 0.718 nan 8.280 nan 0.000 0.464 105 D N 1.287 121.311 120.400 -0.627 0.000 3.300 105 D HA 0.141 4.781 4.640 0.000 0.000 0.214 105 D C 0.385 176.229 176.300 -0.761 0.000 1.227 105 D CA 0.622 54.356 54.000 -0.443 0.000 1.341 105 D CB 0.388 41.063 40.800 -0.208 0.000 0.921 105 D HN 0.657 nan 8.370 nan 0.000 0.175 106 N N 0.653 119.278 118.700 -0.126 0.000 2.634 106 N HA -0.359 4.381 4.740 0.000 0.000 0.239 106 N C 0.409 175.831 175.510 -0.148 0.000 1.164 106 N CA 1.726 54.714 53.050 -0.103 0.000 0.915 106 N CB -0.581 37.871 38.487 -0.059 0.000 1.189 106 N HN 0.550 nan 8.380 nan 0.000 0.594 107 K N -1.290 118.934 120.400 -0.292 0.000 1.968 107 K HA -0.219 4.101 4.320 0.000 0.000 0.393 107 K C 0.287 176.747 176.600 -0.233 0.000 1.775 107 K CA 1.566 57.663 56.287 -0.316 0.000 0.654 107 K CB -1.508 30.941 32.500 -0.085 0.000 1.066 107 K HN 0.257 nan 8.250 nan 0.000 0.701 108 G N 1.070 109.873 108.800 0.004 0.000 2.395 108 G HA2 0.499 4.459 3.960 0.000 0.000 0.283 108 G HA3 0.499 4.459 3.960 0.000 0.000 0.283 108 G C -1.011 173.917 174.900 0.047 0.000 1.178 108 G CA -0.223 44.931 45.100 0.089 0.000 0.837 108 G HN 0.445 nan 8.290 nan 0.000 0.518 109 E N -0.130 120.114 120.200 0.073 0.000 2.367 109 E HA 0.526 4.876 4.350 0.000 0.000 0.273 109 E C -1.390 175.222 176.600 0.019 0.000 0.903 109 E CA -0.805 55.602 56.400 0.012 0.000 0.764 109 E CB 3.069 32.795 29.700 0.045 0.000 1.252 109 E HN 0.254 nan 8.360 nan 0.000 0.446 110 V N 2.375 122.199 119.914 -0.150 0.000 2.577 110 V HA 0.395 4.515 4.120 0.000 0.000 0.303 110 V C -1.584 174.325 176.094 -0.309 0.000 1.042 110 V CA -0.760 61.480 62.300 -0.100 0.000 0.872 110 V CB 0.973 32.769 31.823 -0.044 0.000 0.998 110 V HN 0.565 nan 8.190 nan 0.000 0.423 111 Y N 1.626 121.926 120.300 -0.001 0.000 2.425 111 Y HA 0.645 5.195 4.550 0.000 0.000 0.344 111 Y C 0.383 176.268 175.900 -0.025 0.000 0.969 111 Y CA -0.611 57.483 58.100 -0.010 0.000 1.052 111 Y CB 2.389 40.840 38.460 -0.015 0.000 1.215 111 Y HN 0.523 nan 8.280 nan 0.000 0.451 112 T N 4.171 118.805 114.554 0.134 0.000 2.807 112 T HA 0.666 5.016 4.350 0.000 0.000 0.279 112 T C -1.122 173.658 174.700 0.133 0.000 0.993 112 T CA -0.461 61.689 62.100 0.083 0.000 0.970 112 T CB 0.148 69.036 68.868 0.033 0.000 0.950 112 T HN 0.414 nan 8.240 nan 0.000 0.441 113 I N 9.065 129.675 120.570 0.068 0.000 2.428 113 I HA 0.366 4.536 4.170 0.000 0.000 0.279 113 I C -1.973 174.192 176.117 0.080 0.000 1.040 113 I CA -2.123 59.227 61.300 0.082 0.000 1.171 113 I CB 1.676 39.703 38.000 0.045 0.000 1.312 113 I HN 0.450 nan 8.210 nan 0.000 0.470 114 P HA 0.183 nan 4.420 nan 0.000 0.282 114 P C 1.159 178.509 177.300 0.083 0.000 1.287 114 P CA -0.563 62.586 63.100 0.082 0.000 0.792 114 P CB 1.242 32.987 31.700 0.075 0.000 1.163 115 L N 0.930 122.191 121.223 0.064 0.000 2.058 115 L HA -0.238 4.102 4.340 0.000 0.000 0.226 115 L C 2.718 179.634 176.870 0.078 0.000 1.089 115 L CA 3.002 57.878 54.840 0.061 0.000 0.799 115 L CB -2.038 40.047 42.059 0.044 0.000 0.900 115 L HN 0.650 nan 8.230 nan 0.000 0.442 116 G N -2.740 106.116 108.800 0.092 0.000 2.471 116 G HA2 0.168 4.128 3.960 0.000 0.000 0.219 116 G HA3 0.168 4.128 3.960 0.000 0.000 0.219 116 G C 1.191 176.198 174.900 0.178 0.000 1.125 116 G CA 0.811 45.981 45.100 0.118 0.000 0.775 116 G HN 0.852 nan 8.290 nan 0.000 0.548 117 G N -0.828 108.071 108.800 0.165 0.000 2.154 117 G HA2 -0.089 3.871 3.960 0.000 0.000 0.186 117 G HA3 -0.089 3.871 3.960 0.000 0.000 0.186 117 G C 0.441 175.407 174.900 0.110 0.000 1.000 117 G CA 0.600 45.817 45.100 0.195 0.000 0.664 117 G HN 1.380 nan 8.290 nan 0.000 0.513 118 S N -0.867 114.877 115.700 0.074 0.000 2.652 118 S HA 0.824 5.294 4.470 0.000 0.000 0.270 118 S C 0.125 174.648 174.600 -0.128 0.000 1.243 118 S CA -0.132 58.032 58.200 -0.059 0.000 0.999 118 S CB 2.611 65.818 63.200 0.011 0.000 0.973 118 S HN 1.249 nan 8.310 nan 0.000 0.544 119 V N 1.734 121.441 119.914 -0.346 0.000 2.680 119 V HA 0.565 4.685 4.120 0.000 0.000 0.309 119 V C -0.755 174.998 176.094 -0.567 0.000 1.052 119 V CA -0.716 61.426 62.300 -0.264 0.000 0.908 119 V CB 1.414 33.173 31.823 -0.106 0.000 1.001 119 V HN 0.988 nan 8.190 nan 0.000 0.431 120 H N 2.360 121.475 119.070 0.075 0.000 2.934 120 H HA 0.394 4.950 4.556 0.000 0.000 0.340 120 H C -0.830 174.492 175.328 -0.010 0.000 1.008 120 H CA -0.727 55.337 56.048 0.026 0.000 1.317 120 H CB 2.472 32.222 29.762 -0.019 0.000 1.670 120 H HN 0.639 nan 8.280 nan 0.000 0.516 121 K N 4.213 124.614 120.400 0.003 0.000 2.258 121 K HA 0.508 4.828 4.320 0.000 0.000 0.284 121 K C -0.966 175.519 176.600 -0.191 0.000 1.051 121 K CA -0.293 55.816 56.287 -0.297 0.000 0.923 121 K CB 0.584 32.888 32.500 -0.326 0.000 1.046 121 K HN 0.466 nan 8.250 nan 0.000 0.474 122 L N 4.889 125.969 121.223 -0.239 0.000 2.409 122 L HA 0.371 4.711 4.340 0.000 0.000 0.255 122 L C -2.000 174.772 176.870 -0.164 0.000 1.027 122 L CA -2.194 52.532 54.840 -0.189 0.000 0.834 122 L CB 2.186 44.104 42.059 -0.235 0.000 1.426 122 L HN 0.492 nan 8.230 nan 0.000 0.411 123 P HA -0.069 nan 4.420 nan 0.000 0.217 123 P C -1.224 176.068 177.300 -0.014 0.000 1.151 123 P CA 1.215 64.318 63.100 0.005 0.000 0.828 123 P CB 0.137 31.902 31.700 0.109 0.000 0.788 124 Y N -3.515 116.578 120.300 -0.345 0.000 2.624 124 Y HA 0.752 5.302 4.550 0.000 0.000 0.334 124 Y C -1.920 173.850 175.900 -0.216 0.000 1.155 124 Y CA -1.966 55.963 58.100 -0.286 0.000 1.046 124 Y CB 0.595 38.762 38.460 -0.489 0.000 1.316 124 Y HN -0.129 nan 8.280 nan 0.000 0.457 125 A N 3.507 126.197 122.820 -0.217 0.000 2.515 125 A HA 0.837 5.158 4.320 0.000 0.000 0.298 125 A C -1.649 175.866 177.584 -0.115 0.000 1.059 125 A CA -0.612 51.255 52.037 -0.284 0.000 0.698 125 A CB 1.636 20.532 19.000 -0.172 0.000 1.289 125 A HN 1.274 nan 8.150 nan 0.000 0.404 126 I N -1.535 118.930 120.570 -0.175 0.000 2.689 126 I HA 0.964 5.134 4.170 0.000 0.000 0.299 126 I C -0.264 175.791 176.117 -0.104 0.000 1.059 126 I CA -0.797 60.429 61.300 -0.123 0.000 1.055 126 I CB 1.039 38.931 38.000 -0.180 0.000 1.243 126 I HN 1.279 nan 8.210 nan 0.000 0.425 127 A N 2.883 125.675 122.820 -0.045 0.000 2.529 127 A HA 0.999 5.319 4.320 0.000 0.000 0.296 127 A C -0.091 177.499 177.584 0.011 0.000 1.205 127 A CA -0.313 51.719 52.037 -0.008 0.000 0.671 127 A CB 0.819 19.816 19.000 -0.004 0.000 1.301 127 A HN 2.538 nan 8.150 nan 0.000 0.450 128 G N -1.171 107.643 108.800 0.022 0.000 2.699 128 G HA2 0.241 4.202 3.960 0.000 0.000 0.686 128 G HA3 0.241 4.202 3.960 0.000 0.000 0.686 128 G C 0.795 175.713 174.900 0.030 0.000 1.301 128 G CA 0.443 45.560 45.100 0.029 0.000 0.816 128 G HN 2.253 nan 8.290 nan 0.000 0.595 129 S N -0.556 115.165 115.700 0.035 0.000 2.383 129 S HA -0.019 4.451 4.470 0.000 0.000 0.229 129 S C 2.551 177.167 174.600 0.026 0.000 1.030 129 S CA 2.161 60.378 58.200 0.028 0.000 1.002 129 S CB -0.539 62.697 63.200 0.060 0.000 0.829 129 S HN 2.234 nan 8.310 nan 0.000 0.467 130 G N 1.542 110.402 108.800 0.101 0.000 2.534 130 G HA2 -0.059 3.901 3.960 0.000 0.000 0.217 130 G HA3 -0.059 3.901 3.960 0.000 0.000 0.217 130 G C 1.622 176.602 174.900 0.133 0.000 1.128 130 G CA 0.856 46.079 45.100 0.205 0.000 0.784 130 G HN 0.770 nan 8.290 nan 0.000 0.542 131 S N 1.236 116.967 115.700 0.051 0.000 2.419 131 S HA -0.203 4.267 4.470 0.000 0.000 0.233 131 S C 2.419 177.092 174.600 0.121 0.000 1.016 131 S CA 2.062 60.286 58.200 0.040 0.000 0.974 131 S CB -1.047 62.154 63.200 0.001 0.000 0.786 131 S HN 0.500 nan 8.310 nan 0.000 0.492 132 T N -0.458 114.090 114.554 -0.011 0.000 2.803 132 T HA -0.069 4.281 4.350 0.000 0.000 0.269 132 T C 1.288 175.946 174.700 -0.070 0.000 1.052 132 T CA 1.088 63.145 62.100 -0.072 0.000 1.136 132 T CB -0.947 67.632 68.868 -0.483 0.000 0.864 132 T HN 0.413 nan 8.240 nan 0.000 0.467 133 F N 1.825 121.878 119.950 0.171 0.000 2.661 133 F HA 0.333 4.860 4.527 0.000 0.000 0.298 133 F C 1.722 177.611 175.800 0.147 0.000 1.137 133 F CA -0.602 57.465 58.000 0.111 0.000 1.454 133 F CB -0.598 38.476 39.000 0.123 0.000 1.103 133 F HN 0.351 nan 8.300 nan 0.000 0.577 134 I N -5.666 115.083 120.570 0.298 0.000 3.936 134 I HA 0.199 4.369 4.170 0.000 0.000 0.330 134 I C 1.221 177.471 176.117 0.221 0.000 1.509 134 I CA -0.209 61.245 61.300 0.257 0.000 1.126 134 I CB -0.839 37.272 38.000 0.185 0.000 1.115 134 I HN -0.133 nan 8.210 nan 0.000 0.424 135 Y N 2.514 122.899 120.300 0.141 0.000 2.145 135 Y HA -0.072 4.478 4.550 0.000 0.000 0.286 135 Y C 2.647 178.640 175.900 0.154 0.000 1.145 135 Y CA 2.335 60.510 58.100 0.125 0.000 1.148 135 Y CB -0.434 38.056 38.460 0.050 0.000 0.981 135 Y HN 0.331 nan 8.280 nan 0.000 0.507 136 G N -1.453 107.527 108.800 0.300 0.000 2.433 136 G HA2 -0.346 3.614 3.960 0.000 0.000 0.216 136 G HA3 -0.346 3.614 3.960 0.000 0.000 0.216 136 G C 1.521 176.554 174.900 0.222 0.000 1.186 136 G CA 1.001 46.234 45.100 0.222 0.000 0.779 136 G HN 0.459 nan 8.290 nan 0.000 0.543 137 Y N 1.018 121.411 120.300 0.155 0.000 2.128 137 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 137 Y C 2.921 178.940 175.900 0.199 0.000 1.154 137 Y CA 1.618 59.812 58.100 0.156 0.000 1.149 137 Y CB -0.597 37.952 38.460 0.148 0.000 0.976 137 Y HN 0.259 nan 8.280 nan 0.000 0.505 138 C N -0.126 119.318 119.300 0.240 0.000 2.440 138 C HA -0.148 4.312 4.460 0.000 0.000 0.278 138 C C 2.464 177.569 174.990 0.192 0.000 1.295 138 C CA 1.434 60.614 59.018 0.270 0.000 1.738 138 C CB -1.243 26.683 27.740 0.309 0.000 1.987 138 C HN 0.695 nan 8.230 nan 0.000 0.492 139 D N 0.336 120.858 120.400 0.203 0.000 2.219 139 D HA -0.104 4.536 4.640 0.000 0.000 0.205 139 D C 2.210 178.560 176.300 0.084 0.000 0.970 139 D CA 1.014 55.129 54.000 0.193 0.000 0.851 139 D CB 0.065 40.980 40.800 0.192 0.000 0.943 139 D HN 0.279 nan 8.370 nan 0.000 0.488 140 K N -0.185 120.221 120.400 0.011 0.000 2.262 140 K HA 0.071 4.391 4.320 0.000 0.000 0.200 140 K C 1.077 177.591 176.600 -0.143 0.000 1.049 140 K CA 0.591 56.847 56.287 -0.052 0.000 0.979 140 K CB -0.029 32.441 32.500 -0.050 0.000 0.773 140 K HN 0.190 nan 8.250 nan 0.000 0.474 141 N N -0.412 118.150 118.700 -0.229 0.000 2.254 141 N HA 0.037 4.777 4.740 0.000 0.000 0.190 141 N C -0.199 175.034 175.510 -0.462 0.000 1.107 141 N CA -0.240 52.625 53.050 -0.308 0.000 0.869 141 N CB 0.235 38.477 38.487 -0.408 0.000 0.983 141 N HN -0.007 nan 8.380 nan 0.000 0.487 142 F N 2.038 121.595 119.950 -0.654 0.000 2.412 142 F HA 0.388 4.915 4.527 0.000 0.000 0.348 142 F C 0.067 175.554 175.800 -0.521 0.000 1.102 142 F CA -0.490 56.924 58.000 -0.976 0.000 1.196 142 F CB 0.500 38.849 39.000 -1.085 0.000 1.144 142 F HN -0.222 nan 8.300 nan 0.000 0.541 143 R N 3.972 123.519 120.500 -1.588 0.000 2.771 143 R HA 0.300 4.640 4.340 0.000 0.000 0.274 143 R C -1.104 174.371 176.300 -1.375 0.000 0.987 143 R CA -1.090 54.346 56.100 -1.106 0.000 0.908 143 R CB 1.998 31.941 30.300 -0.595 0.000 1.213 143 R HN 0.653 nan 8.270 nan 0.000 0.468 144 E N 0.746 120.507 120.200 -0.731 0.000 2.349 144 E HA 0.113 4.463 4.350 0.000 0.000 0.262 144 E C -0.470 176.001 176.600 -0.215 0.000 1.088 144 E CA -0.074 56.109 56.400 -0.362 0.000 0.899 144 E CB 0.505 30.157 29.700 -0.081 0.000 1.044 144 E HN 0.567 nan 8.360 nan 0.000 0.420 145 N N 1.040 119.698 118.700 -0.070 0.000 2.747 145 N HA -0.221 4.519 4.740 0.000 0.000 0.249 145 N C -0.689 174.820 175.510 -0.001 0.000 1.107 145 N CA -0.008 53.035 53.050 -0.012 0.000 0.707 145 N CB -0.979 37.490 38.487 -0.029 0.000 1.054 145 N HN 0.390 nan 8.380 nan 0.000 0.555 146 M N 0.309 119.903 119.600 -0.010 0.000 2.157 146 M HA 0.151 4.631 4.480 0.000 0.000 0.304 146 M C 1.248 177.624 176.300 0.128 0.000 1.171 146 M CA -0.021 55.262 55.300 -0.029 0.000 1.157 146 M CB 0.525 33.042 32.600 -0.139 0.000 1.403 146 M HN 0.258 nan 8.290 nan 0.000 0.473 147 S N 0.077 115.801 115.700 0.040 0.000 2.645 147 S HA 0.222 4.692 4.470 0.000 0.000 0.266 147 S C 0.776 175.310 174.600 -0.111 0.000 1.258 147 S CA -0.775 57.475 58.200 0.084 0.000 0.990 147 S CB 1.188 64.400 63.200 0.019 0.000 0.967 147 S HN 0.811 nan 8.310 nan 0.000 0.556 148 K N 0.858 121.195 120.400 -0.105 0.000 2.032 148 K HA -0.210 4.110 4.320 0.000 0.000 0.209 148 K C 1.796 178.216 176.600 -0.299 0.000 1.048 148 K CA 2.026 58.060 56.287 -0.422 0.000 0.927 148 K CB -0.467 31.978 32.500 -0.092 0.000 0.712 148 K HN 0.804 nan 8.250 nan 0.000 0.441 149 E N 0.616 120.732 120.200 -0.140 0.000 2.077 149 E HA -0.197 4.153 4.350 0.000 0.000 0.193 149 E C 2.004 178.548 176.600 -0.094 0.000 0.989 149 E CA 1.649 57.992 56.400 -0.094 0.000 0.800 149 E CB -0.056 29.614 29.700 -0.051 0.000 0.746 149 E HN 0.451 nan 8.360 nan 0.000 0.452 150 E N 0.377 120.514 120.200 -0.105 0.000 2.072 150 E HA -0.138 4.212 4.350 0.000 0.000 0.191 150 E C 2.167 178.726 176.600 -0.069 0.000 0.985 150 E CA 1.508 57.855 56.400 -0.088 0.000 0.801 150 E CB -0.115 29.522 29.700 -0.105 0.000 0.750 150 E HN 0.194 nan 8.360 nan 0.000 0.452 151 T N 0.992 115.450 114.554 -0.159 0.000 2.708 151 T HA -0.133 4.217 4.350 0.000 0.000 0.266 151 T C 2.127 176.814 174.700 -0.022 0.000 1.037 151 T CA 1.064 63.100 62.100 -0.106 0.000 1.146 151 T CB -0.259 68.359 68.868 -0.417 0.000 0.865 151 T HN -0.029 nan 8.240 nan 0.000 0.435 152 V N 2.014 121.859 119.914 -0.114 0.000 2.392 152 V HA -0.195 3.925 4.120 0.000 0.000 0.249 152 V C 2.313 178.422 176.094 0.024 0.000 1.059 152 V CA 1.819 64.085 62.300 -0.057 0.000 1.051 152 V CB -0.581 31.195 31.823 -0.078 0.000 0.658 152 V HN 0.422 nan 8.190 nan 0.000 0.455 153 D N -0.770 119.661 120.400 0.052 0.000 2.117 153 D HA -0.140 4.500 4.640 0.000 0.000 0.198 153 D C 1.829 178.257 176.300 0.213 0.000 0.982 153 D CA 1.034 55.113 54.000 0.131 0.000 0.828 153 D CB -0.297 40.538 40.800 0.059 0.000 0.967 153 D HN 0.443 nan 8.370 nan 0.000 0.464 154 F N 1.412 121.368 119.950 0.010 0.000 2.102 154 F HA -0.117 4.410 4.527 0.000 0.000 0.298 154 F C 2.074 177.948 175.800 0.124 0.000 1.105 154 F CA 1.115 59.143 58.000 0.047 0.000 1.239 154 F CB -0.506 38.484 39.000 -0.016 0.000 0.991 154 F HN -0.122 nan 8.300 nan 0.000 0.474 155 I N 0.216 120.730 120.570 -0.092 0.000 2.226 155 I HA -0.299 3.871 4.170 0.000 0.000 0.245 155 I C 2.537 178.594 176.117 -0.100 0.000 1.100 155 I CA 1.640 62.824 61.300 -0.193 0.000 1.374 155 I CB -0.536 37.424 38.000 -0.066 0.000 1.057 155 I HN 0.110 nan 8.210 nan 0.000 0.413 156 K N 0.225 120.622 120.400 -0.005 0.000 2.032 156 K HA -0.247 4.073 4.320 0.000 0.000 0.209 156 K C 2.170 178.750 176.600 -0.034 0.000 1.048 156 K CA 1.779 58.061 56.287 -0.009 0.000 0.927 156 K CB -0.092 32.424 32.500 0.027 0.000 0.712 156 K HN 0.302 nan 8.250 nan 0.000 0.441 157 H N -0.511 118.525 119.070 -0.057 0.000 2.357 157 H HA 0.007 4.563 4.556 0.000 0.000 0.301 157 H C 2.220 177.427 175.328 -0.202 0.000 1.082 157 H CA 1.809 57.808 56.048 -0.082 0.000 1.342 157 H CB -0.082 29.721 29.762 0.068 0.000 1.389 157 H HN 0.151 nan 8.280 nan 0.000 0.511 158 S N 0.186 115.861 115.700 -0.041 0.000 2.348 158 S HA -0.121 4.349 4.470 0.000 0.000 0.221 158 S C 2.243 176.781 174.600 -0.103 0.000 1.033 158 S CA 1.141 59.274 58.200 -0.112 0.000 1.010 158 S CB -0.337 62.706 63.200 -0.263 0.000 0.891 158 S HN 0.271 nan 8.310 nan 0.000 0.442 159 L N 1.837 122.999 121.223 -0.102 0.000 2.141 159 L HA -0.087 4.254 4.340 0.000 0.000 0.209 159 L C 2.752 179.576 176.870 -0.076 0.000 1.094 159 L CA 1.338 56.138 54.840 -0.067 0.000 0.763 159 L CB -0.864 41.158 42.059 -0.062 0.000 0.908 159 L HN 0.456 nan 8.230 nan 0.000 0.437 160 S N -1.127 114.502 115.700 -0.119 0.000 2.399 160 S HA -0.193 4.277 4.470 0.000 0.000 0.231 160 S C 1.935 176.441 174.600 -0.155 0.000 1.022 160 S CA 0.683 58.793 58.200 -0.149 0.000 0.983 160 S CB -0.175 62.903 63.200 -0.203 0.000 0.803 160 S HN 0.385 nan 8.310 nan 0.000 0.480 161 Q N 1.284 121.004 119.800 -0.133 0.000 2.083 161 Q HA 0.194 4.534 4.340 0.000 0.000 0.198 161 Q C 2.659 178.702 176.000 0.072 0.000 0.969 161 Q CA 1.537 57.303 55.803 -0.061 0.000 0.838 161 Q CB -0.956 27.747 28.738 -0.058 0.000 0.900 161 Q HN 0.704 nan 8.270 nan 0.000 0.436 162 A N 0.902 123.779 122.820 0.096 0.000 1.908 162 A HA -0.163 4.157 4.320 0.000 0.000 0.218 162 A C 2.130 179.786 177.584 0.119 0.000 1.181 162 A CA 1.244 53.399 52.037 0.197 0.000 0.627 162 A CB -0.693 18.389 19.000 0.137 0.000 0.818 162 A HN 0.336 nan 8.150 nan 0.000 0.445 163 I N -0.850 119.721 120.570 0.002 0.000 2.394 163 I HA -0.212 3.958 4.170 0.000 0.000 0.251 163 I C 2.481 178.514 176.117 -0.140 0.000 1.136 163 I CA 1.612 62.883 61.300 -0.048 0.000 1.425 163 I CB -0.205 37.750 38.000 -0.075 0.000 1.079 163 I HN 0.384 nan 8.210 nan 0.000 0.425 164 K N 0.627 120.873 120.400 -0.257 0.000 2.097 164 K HA -0.191 4.129 4.320 0.000 0.000 0.206 164 K C 1.797 177.989 176.600 -0.680 0.000 1.049 164 K CA 1.786 57.751 56.287 -0.535 0.000 0.933 164 K CB -0.107 31.933 32.500 -0.766 0.000 0.717 164 K HN 0.304 nan 8.250 nan 0.000 0.442 165 W N 0.336 121.490 121.300 -0.243 0.000 2.762 165 W HA 0.126 4.786 4.660 0.000 0.000 0.265 165 W C 0.094 176.341 176.519 -0.455 0.000 1.263 165 W CA -0.700 56.356 57.345 -0.481 0.000 1.411 165 W CB 0.310 29.224 29.460 -0.910 0.000 1.065 165 W HN 0.007 nan 8.180 nan 0.000 0.609 166 D N -0.331 120.086 120.400 0.029 0.000 2.359 166 D HA 0.229 4.869 4.640 0.000 0.000 0.230 166 D C 1.462 177.818 176.300 0.092 0.000 1.118 166 D CA 0.017 54.134 54.000 0.195 0.000 0.844 166 D CB 1.385 42.423 40.800 0.397 0.000 1.059 166 D HN 0.052 nan 8.370 nan 0.000 0.493 167 G N 2.119 110.965 108.800 0.078 0.000 2.470 167 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 167 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 167 G C 1.289 176.214 174.900 0.041 0.000 1.121 167 G CA 0.323 45.447 45.100 0.039 0.000 0.766 167 G HN 0.499 nan 8.290 nan 0.000 0.553 168 S N -0.026 115.717 115.700 0.071 0.000 2.561 168 S HA 0.204 4.674 4.470 0.000 0.000 0.225 168 S C 0.912 175.538 174.600 0.042 0.000 0.977 168 S CA -0.036 58.197 58.200 0.055 0.000 0.926 168 S CB 0.173 63.416 63.200 0.072 0.000 0.769 168 S HN 0.251 nan 8.310 nan 0.000 0.533 169 S N 0.032 115.759 115.700 0.045 0.000 2.607 169 S HA 0.860 5.330 4.470 0.000 0.000 0.303 169 S C 0.304 174.901 174.600 -0.005 0.000 1.086 169 S CA -0.422 57.794 58.200 0.028 0.000 0.995 169 S CB 1.992 65.224 63.200 0.053 0.000 1.084 169 S HN 0.526 nan 8.310 nan 0.000 0.507 170 G N -0.506 108.283 108.800 -0.018 0.000 2.345 170 G HA2 0.549 4.509 3.960 0.000 0.000 0.285 170 G HA3 0.549 4.509 3.960 0.000 0.000 0.285 170 G C -0.069 174.808 174.900 -0.038 0.000 1.297 170 G CA 0.312 45.389 45.100 -0.038 0.000 0.875 170 G HN 1.641 nan 8.290 nan 0.000 0.506 171 G N -1.875 106.897 108.800 -0.046 0.000 2.509 171 G HA2 0.300 4.260 3.960 0.000 0.000 0.256 171 G HA3 0.300 4.260 3.960 0.000 0.000 0.256 171 G C 0.702 175.578 174.900 -0.040 0.000 1.152 171 G CA 1.438 46.513 45.100 -0.042 0.000 0.951 171 G HN 2.364 nan 8.290 nan 0.000 0.559 172 V N -0.946 118.950 119.914 -0.031 0.000 2.966 172 V HA 0.829 4.949 4.120 0.000 0.000 0.317 172 V C 0.760 176.838 176.094 -0.027 0.000 1.070 172 V CA -1.065 61.217 62.300 -0.030 0.000 1.008 172 V CB 1.652 33.462 31.823 -0.022 0.000 1.070 172 V HN 0.906 nan 8.190 nan 0.000 0.457 173 I N 2.403 122.955 120.570 -0.031 0.000 2.339 173 I HA 0.535 4.705 4.170 0.000 0.000 0.290 173 I C 0.306 176.410 176.117 -0.021 0.000 0.994 173 I CA -0.409 60.874 61.300 -0.029 0.000 1.191 173 I CB 1.281 39.256 38.000 -0.042 0.000 1.343 173 I HN 0.659 nan 8.210 nan 0.000 0.458 174 R N 6.908 127.401 120.500 -0.010 0.000 2.604 174 R HA 0.782 5.122 4.340 0.000 0.000 0.287 174 R C -0.874 175.417 176.300 -0.015 0.000 0.970 174 R CA -0.729 55.368 56.100 -0.005 0.000 0.946 174 R CB 2.252 32.562 30.300 0.017 0.000 1.127 174 R HN 0.534 nan 8.270 nan 0.000 0.473 175 M N 1.469 121.049 119.600 -0.033 0.000 2.550 175 M HA 0.464 4.944 4.480 0.000 0.000 0.292 175 M C -1.273 174.962 176.300 -0.109 0.000 1.221 175 M CA -1.116 54.151 55.300 -0.055 0.000 0.873 175 M CB 2.851 35.418 32.600 -0.054 0.000 1.727 175 M HN 0.219 nan 8.290 nan 0.000 0.459 176 V N 2.428 122.245 119.914 -0.162 0.000 2.525 176 V HA 0.450 4.570 4.120 0.000 0.000 0.299 176 V C -0.812 175.138 176.094 -0.240 0.000 1.034 176 V CA -0.758 61.349 62.300 -0.322 0.000 0.863 176 V CB 2.217 33.652 31.823 -0.647 0.000 0.999 176 V HN 0.635 nan 8.190 nan 0.000 0.423 177 V N 6.385 126.181 119.914 -0.197 0.000 2.370 177 V HA 0.477 4.597 4.120 0.000 0.000 0.279 177 V C -0.542 175.487 176.094 -0.110 0.000 1.029 177 V CA -0.567 61.685 62.300 -0.081 0.000 0.870 177 V CB 1.495 33.300 31.823 -0.031 0.000 0.984 177 V HN 0.547 nan 8.190 nan 0.000 0.451 178 L N 6.137 127.333 121.223 -0.045 0.000 2.295 178 L HA 0.709 5.049 4.340 0.000 0.000 0.281 178 L C 0.399 177.141 176.870 -0.213 0.000 1.018 178 L CA 0.380 55.175 54.840 -0.075 0.000 0.841 178 L CB 1.368 43.448 42.059 0.035 0.000 1.218 178 L HN 0.967 nan 8.230 nan 0.000 0.424 179 T N -1.300 112.988 114.554 -0.443 0.000 2.778 179 T HA 0.675 5.025 4.350 0.000 0.000 0.293 179 T C 1.004 175.086 174.700 -1.029 0.000 1.144 179 T CA -0.139 61.407 62.100 -0.923 0.000 1.010 179 T CB 1.363 69.983 68.868 -0.413 0.000 1.325 179 T HN 0.265 nan 8.240 nan 0.000 0.515 180 A N 0.348 122.582 122.820 -0.977 0.000 2.024 180 A HA 0.424 4.744 4.320 0.000 0.000 0.220 180 A C 1.634 179.134 177.584 -0.139 0.000 1.164 180 A CA 1.354 53.222 52.037 -0.281 0.000 0.643 180 A CB -1.486 17.521 19.000 0.012 0.000 0.806 180 A HN 1.385 nan 8.150 nan 0.000 0.451 184 V N 0.973 120.872 119.914 -0.025 0.000 2.409 184 V HA 0.661 4.781 4.120 0.000 0.000 0.291 184 V C -0.433 175.619 176.094 -0.070 0.000 1.020 184 V CA -0.511 61.752 62.300 -0.061 0.000 0.848 184 V CB 1.451 33.280 31.823 0.010 0.000 0.990 184 V HN 0.743 nan 8.190 nan 0.000 0.430 185 E N 4.244 124.375 120.200 -0.113 0.000 2.210 185 E HA 0.474 4.824 4.350 0.000 0.000 0.266 185 E C -0.874 175.653 176.600 -0.120 0.000 0.883 185 E CA -0.918 55.430 56.400 -0.086 0.000 0.761 185 E CB 1.437 31.101 29.700 -0.061 0.000 1.156 185 E HN 0.481 nan 8.360 nan 0.000 0.412 186 R N 4.515 124.967 120.500 -0.080 0.000 2.229 186 R HA 0.441 4.781 4.340 0.000 0.000 0.328 186 R C -0.420 175.851 176.300 -0.048 0.000 1.009 186 R CA -0.299 55.758 56.100 -0.072 0.000 0.864 186 R CB 0.610 30.897 30.300 -0.022 0.000 1.085 186 R HN 0.545 nan 8.270 nan 0.000 0.453 187 L N 0.000 121.191 121.223 -0.053 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 187 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502