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 1jd2_1_U DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYKNKGEV 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 0.000 174.713 174.700 0.021 0.000 1.109 1 T CA 0.000 62.113 62.100 0.022 0.000 1.349 1 T CB 0.000 68.878 68.868 0.016 0.000 0.612 2 S N 2.987 118.700 115.700 0.023 0.000 2.594 2 S HA 0.878 5.348 4.470 -0.000 0.000 0.296 2 S C -0.380 174.229 174.600 0.015 0.000 1.124 2 S CA -0.892 57.321 58.200 0.022 0.000 1.011 2 S CB 0.857 64.080 63.200 0.037 0.000 1.016 2 S HN 0.816 nan 8.310 nan 0.000 0.485 3 I N 0.110 120.685 120.570 0.008 0.000 3.006 3 I HA 0.822 4.992 4.170 -0.000 0.000 0.306 3 I C -1.135 174.985 176.117 0.004 0.000 1.250 3 I CA -1.409 59.898 61.300 0.012 0.000 0.996 3 I CB 2.278 40.285 38.000 0.012 0.000 1.261 3 I HN 0.800 nan 8.210 nan 0.000 0.442 4 M N 2.640 122.254 119.600 0.023 0.000 2.732 4 M HA 0.906 5.386 4.480 -0.000 0.000 0.272 4 M C -2.038 174.305 176.300 0.071 0.000 1.203 4 M CA -0.633 54.688 55.300 0.035 0.000 0.841 4 M CB 2.245 34.891 32.600 0.076 0.000 1.685 4 M HN 0.867 nan 8.290 nan 0.000 0.492 5 A N 1.372 124.245 122.820 0.089 0.000 2.422 5 A HA 0.879 5.199 4.320 -0.000 0.000 0.302 5 A C -1.341 176.348 177.584 0.174 0.000 1.041 5 A CA -0.753 51.351 52.037 0.111 0.000 0.708 5 A CB 1.944 20.996 19.000 0.087 0.000 1.257 5 A HN 0.934 nan 8.150 nan 0.000 0.414 6 V N 1.225 121.248 119.914 0.180 0.000 2.686 6 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 6 V C 0.268 176.494 176.094 0.219 0.000 1.065 6 V CA -0.339 62.095 62.300 0.222 0.000 0.894 6 V CB 1.611 33.568 31.823 0.222 0.000 1.004 6 V HN 1.127 nan 8.190 nan 0.000 0.424 7 T N 2.041 116.761 114.554 0.277 0.000 2.907 7 T HA 0.866 5.216 4.350 -0.000 0.000 0.284 7 T C -0.619 174.319 174.700 0.396 0.000 1.004 7 T CA -0.369 61.923 62.100 0.319 0.000 1.063 7 T CB 1.426 70.431 68.868 0.229 0.000 0.992 7 T HN 0.924 nan 8.240 nan 0.000 0.483 8 F N -0.144 119.831 119.950 0.041 0.000 2.950 8 F HA 0.610 5.137 4.527 -0.000 0.000 0.327 8 F C 1.226 177.023 175.800 -0.006 0.000 1.197 8 F CA -1.625 56.365 58.000 -0.016 0.000 0.954 8 F CB 1.328 40.297 39.000 -0.052 0.000 1.442 8 F HN 0.684 nan 8.300 nan 0.000 0.509 9 K N 0.440 120.671 120.400 -0.282 0.000 1.988 9 K HA -0.212 4.108 4.320 -0.000 0.000 0.221 9 K C 1.158 177.361 176.600 -0.663 0.000 1.053 9 K CA 2.914 58.973 56.287 -0.380 0.000 0.959 9 K CB -0.612 31.771 32.500 -0.195 0.000 0.728 9 K HN 0.753 nan 8.250 nan 0.000 0.447 10 D N -0.829 118.874 120.400 -1.162 0.000 2.263 10 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 10 D C 1.074 176.892 176.300 -0.802 0.000 0.971 10 D CA 1.389 54.868 54.000 -0.869 0.000 0.867 10 D CB 0.445 40.894 40.800 -0.584 0.000 0.929 10 D HN 0.577 nan 8.370 nan 0.000 0.492 11 G N -1.689 106.448 108.800 -1.105 0.000 2.401 11 G HA2 0.232 4.192 3.960 -0.000 0.000 0.068 11 G HA3 0.232 4.192 3.960 -0.000 0.000 0.068 11 G C -1.341 173.701 174.900 0.236 0.000 0.911 11 G CA 0.124 45.093 45.100 -0.219 0.000 1.242 11 G HN 0.184 nan 8.290 nan 0.000 0.504 12 V N 0.546 120.736 119.914 0.461 0.000 3.178 12 V HA 0.757 4.877 4.120 -0.000 0.000 0.302 12 V C -1.533 174.683 176.094 0.202 0.000 1.262 12 V CA -0.770 61.765 62.300 0.393 0.000 1.030 12 V CB 2.057 34.031 31.823 0.253 0.000 1.074 12 V HN 0.697 nan 8.190 nan 0.000 0.438 13 I N 4.849 125.465 120.570 0.076 0.000 2.569 13 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 13 I C -1.450 174.674 176.117 0.012 0.000 1.088 13 I CA -0.715 60.568 61.300 -0.028 0.000 1.047 13 I CB 2.006 39.918 38.000 -0.146 0.000 1.237 13 I HN 0.331 nan 8.210 nan 0.000 0.421 14 L N 4.803 126.017 121.223 -0.014 0.000 2.317 14 L HA 0.873 5.213 4.340 -0.000 0.000 0.281 14 L C 0.343 177.218 176.870 0.008 0.000 1.024 14 L CA -0.028 54.825 54.840 0.022 0.000 0.810 14 L CB 1.789 43.871 42.059 0.038 0.000 1.240 14 L HN 0.716 nan 8.230 nan 0.000 0.427 15 G N 1.018 109.836 108.800 0.031 0.000 2.667 15 G HA2 0.875 4.835 3.960 -0.000 0.000 0.298 15 G HA3 0.875 4.835 3.960 -0.000 0.000 0.298 15 G C -1.846 173.071 174.900 0.029 0.000 1.377 15 G CA -0.138 44.974 45.100 0.020 0.000 0.964 15 G HN 0.838 nan 8.290 nan 0.000 0.493 16 A N 0.915 123.749 122.820 0.024 0.000 2.599 16 A HA 0.817 5.137 4.320 -0.000 0.000 0.290 16 A C -0.412 177.182 177.584 0.017 0.000 1.101 16 A CA -0.370 51.682 52.037 0.025 0.000 0.674 16 A CB 1.294 20.316 19.000 0.038 0.000 1.277 16 A HN 0.857 nan 8.150 nan 0.000 0.419 17 D N -0.625 119.784 120.400 0.015 0.000 2.475 17 D HA 0.439 5.079 4.640 -0.000 0.000 0.286 17 D C 0.346 176.653 176.300 0.011 0.000 1.205 17 D CA 0.456 54.461 54.000 0.009 0.000 1.092 17 D CB 0.840 41.645 40.800 0.009 0.000 1.147 17 D HN 0.992 nan 8.370 nan 0.000 0.575 18 S N -1.631 114.071 115.700 0.004 0.000 2.701 18 S HA 0.248 4.718 4.470 -0.000 0.000 0.228 18 S C -0.263 174.333 174.600 -0.006 0.000 0.948 18 S CA -0.912 57.291 58.200 0.004 0.000 1.129 18 S CB -0.047 63.155 63.200 0.003 0.000 1.352 18 S HN 0.550 nan 8.310 nan 0.000 0.446 19 R N 1.630 122.127 120.500 -0.005 0.000 2.502 19 R HA 0.557 4.897 4.340 -0.000 0.000 0.300 19 R C -1.251 175.042 176.300 -0.011 0.000 0.984 19 R CA -0.138 55.952 56.100 -0.018 0.000 0.882 19 R CB 1.422 31.710 30.300 -0.020 0.000 1.180 19 R HN 0.452 nan 8.270 nan 0.000 0.444 20 T N 0.966 115.508 114.554 -0.019 0.000 2.797 20 T HA 0.497 4.847 4.350 -0.000 0.000 0.279 20 T C -0.032 174.656 174.700 -0.020 0.000 0.991 20 T CA -0.746 61.349 62.100 -0.007 0.000 0.979 20 T CB 1.722 70.591 68.868 0.002 0.000 0.943 20 T HN 0.590 nan 8.240 nan 0.000 0.444 21 T N -1.215 113.339 114.554 -0.000 0.000 2.907 21 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 21 T C -0.274 174.453 174.700 0.045 0.000 1.043 21 T CA -0.994 61.110 62.100 0.007 0.000 1.003 21 T CB 1.655 70.530 68.868 0.011 0.000 1.084 21 T HN 0.768 nan 8.240 nan 0.000 0.483 22 T N -0.519 114.088 114.554 0.087 0.000 2.893 22 T HA 0.661 5.011 4.350 -0.000 0.000 0.324 22 T C 1.090 175.853 174.700 0.105 0.000 1.082 22 T CA -0.010 62.148 62.100 0.098 0.000 0.983 22 T CB 0.374 69.319 68.868 0.127 0.000 1.005 22 T HN 1.742 nan 8.240 nan 0.000 0.475 23 G N 3.290 112.133 108.800 0.072 0.000 2.574 23 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.301 23 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.301 23 G C 0.880 175.826 174.900 0.076 0.000 1.166 23 G CA 0.198 45.338 45.100 0.067 0.000 0.971 23 G HN 1.764 nan 8.290 nan 0.000 0.542 24 A N -0.931 121.946 122.820 0.095 0.000 2.430 24 A HA 0.635 4.955 4.320 -0.000 0.000 0.243 24 A C 0.351 178.017 177.584 0.136 0.000 1.254 24 A CA 0.877 52.970 52.037 0.093 0.000 0.914 24 A CB 0.094 19.140 19.000 0.078 0.000 0.998 24 A HN 1.385 nan 8.150 nan 0.000 0.515 25 Y N 0.095 120.403 120.300 0.014 0.000 2.334 25 Y HA 0.576 5.126 4.550 -0.000 0.000 0.328 25 Y C -0.180 175.728 175.900 0.013 0.000 1.130 25 Y CA -1.429 56.678 58.100 0.012 0.000 1.163 25 Y CB 0.684 39.150 38.460 0.011 0.000 1.207 25 Y HN 0.120 nan 8.280 nan 0.000 0.471 26 I N 7.112 127.280 120.570 -0.669 0.000 2.281 26 I HA 0.179 4.349 4.170 -0.000 0.000 0.293 26 I C 0.920 176.615 176.117 -0.703 0.000 1.085 26 I CA 0.028 61.024 61.300 -0.507 0.000 1.257 26 I CB 0.778 38.569 38.000 -0.347 0.000 1.430 26 I HN 0.922 nan 8.210 nan 0.000 0.489 27 A N 5.797 128.425 122.820 -0.319 0.000 1.855 27 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 27 A C 1.061 178.585 177.584 -0.100 0.000 1.191 27 A CA 1.381 53.345 52.037 -0.121 0.000 0.613 27 A CB -0.097 18.919 19.000 0.026 0.000 0.829 27 A HN 0.648 nan 8.150 nan 0.000 0.442 28 N N -1.102 117.549 118.700 -0.083 0.000 2.410 28 N HA 0.284 5.024 4.740 -0.000 0.000 0.287 28 N C 0.253 175.728 175.510 -0.059 0.000 1.044 28 N CA -0.513 52.507 53.050 -0.051 0.000 0.881 28 N CB 1.402 39.880 38.487 -0.015 0.000 1.405 28 N HN 0.370 nan 8.380 nan 0.000 0.490 29 R N 1.437 121.903 120.500 -0.056 0.000 2.334 29 R HA 0.180 4.520 4.340 -0.000 0.000 0.216 29 R C 0.291 176.576 176.300 -0.025 0.000 0.905 29 R CA 0.345 56.416 56.100 -0.048 0.000 1.064 29 R CB -0.096 30.171 30.300 -0.056 0.000 1.046 29 R HN 0.226 nan 8.270 nan 0.000 0.508 30 V N -2.456 117.450 119.914 -0.014 0.000 3.078 30 V HA 0.276 4.396 4.120 -0.000 0.000 0.344 30 V C 0.035 176.135 176.094 0.009 0.000 1.409 30 V CA -0.726 61.573 62.300 -0.002 0.000 1.146 30 V CB 0.233 32.057 31.823 0.001 0.000 1.126 30 V HN 0.022 nan 8.190 nan 0.000 0.513 31 T N 2.217 116.776 114.554 0.007 0.000 2.856 31 T HA 0.102 4.452 4.350 -0.000 0.000 0.329 31 T C -0.185 174.533 174.700 0.031 0.000 1.094 31 T CA 1.074 63.185 62.100 0.018 0.000 1.112 31 T CB 0.600 69.476 68.868 0.015 0.000 1.009 31 T HN 0.636 nan 8.240 nan 0.000 0.550 32 D N 0.651 121.077 120.400 0.043 0.000 2.381 32 D HA 0.236 4.876 4.640 -0.000 0.000 0.235 32 D C 0.311 176.652 176.300 0.069 0.000 1.068 32 D CA -0.620 53.418 54.000 0.064 0.000 0.832 32 D CB 0.937 41.785 40.800 0.081 0.000 1.101 32 D HN 0.408 nan 8.370 nan 0.000 0.515 33 K N 2.876 123.319 120.400 0.072 0.000 2.358 33 K HA 0.227 4.547 4.320 -0.000 0.000 0.197 33 K C 0.228 176.889 176.600 0.101 0.000 1.025 33 K CA -0.088 56.241 56.287 0.070 0.000 1.104 33 K CB 0.787 33.317 32.500 0.050 0.000 0.855 33 K HN 0.314 nan 8.250 nan 0.000 0.531 34 L N 1.896 123.209 121.223 0.150 0.000 2.264 34 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 34 L C -0.324 176.720 176.870 0.289 0.000 1.039 34 L CA -0.336 54.658 54.840 0.257 0.000 0.829 34 L CB 1.337 43.573 42.059 0.296 0.000 1.211 34 L HN -0.102 nan 8.230 nan 0.000 0.427 35 T N 2.701 117.369 114.554 0.191 0.000 2.855 35 T HA 0.386 4.736 4.350 -0.000 0.000 0.281 35 T C -0.147 174.383 174.700 -0.283 0.000 1.007 35 T CA -0.596 61.494 62.100 -0.017 0.000 1.009 35 T CB 2.079 70.956 68.868 0.015 0.000 0.983 35 T HN 0.454 nan 8.240 nan 0.000 0.455 36 R N 1.765 121.805 120.500 -0.766 0.000 2.410 36 R HA 0.486 4.826 4.340 -0.000 0.000 0.288 36 R C 0.574 176.599 176.300 -0.459 0.000 1.051 36 R CA -0.290 55.091 56.100 -1.198 0.000 1.021 36 R CB 0.569 30.065 30.300 -1.340 0.000 1.032 36 R HN 0.551 nan 8.270 nan 0.000 0.481 37 V N -0.605 119.138 119.914 -0.285 0.000 3.398 37 V HA 0.381 4.501 4.120 -0.000 0.000 0.298 37 V C -0.663 175.470 176.094 0.065 0.000 1.496 37 V CA -0.144 62.122 62.300 -0.057 0.000 1.044 37 V CB -0.134 31.710 31.823 0.035 0.000 0.880 37 V HN 0.854 nan 8.190 nan 0.000 0.443 38 H N -0.660 118.344 119.070 -0.110 0.000 2.984 38 H HA 0.311 4.867 4.556 -0.000 0.000 0.298 38 H C 0.127 175.511 175.328 0.093 0.000 1.378 38 H CA -0.268 55.783 56.048 0.005 0.000 1.241 38 H CB 1.201 30.994 29.762 0.052 0.000 1.894 38 H HN 0.019 nan 8.280 nan 0.000 0.511 39 D N 1.326 121.531 120.400 -0.325 0.000 2.242 39 D HA -0.186 4.454 4.640 -0.000 0.000 0.190 39 D C 0.262 176.681 176.300 0.199 0.000 1.012 39 D CA 1.963 55.913 54.000 -0.084 0.000 0.875 39 D CB 0.214 40.882 40.800 -0.221 0.000 0.922 39 D HN 0.312 nan 8.370 nan 0.000 0.448 40 K N -0.486 120.025 120.400 0.187 0.000 2.934 40 K HA 0.379 4.699 4.320 -0.000 0.000 0.210 40 K C -0.786 176.054 176.600 0.401 0.000 1.122 40 K CA -0.093 56.386 56.287 0.320 0.000 1.033 40 K CB 0.973 33.630 32.500 0.262 0.000 0.779 40 K HN 0.112 nan 8.250 nan 0.000 0.459 41 I N 0.839 121.719 120.570 0.518 0.000 2.534 41 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 41 I C -1.319 175.127 176.117 0.549 0.000 1.094 41 I CA -0.772 60.810 61.300 0.469 0.000 1.055 41 I CB 1.107 39.300 38.000 0.322 0.000 1.225 41 I HN 0.023 nan 8.210 nan 0.000 0.435 42 W N 5.685 127.081 121.300 0.160 0.000 2.967 42 W HA 0.748 5.408 4.660 -0.000 0.000 0.342 42 W C -0.351 176.246 176.519 0.130 0.000 1.162 42 W CA -0.827 56.603 57.345 0.143 0.000 1.085 42 W CB 1.419 30.945 29.460 0.110 0.000 1.460 42 W HN 0.588 nan 8.180 nan 0.000 0.584 43 C N -0.881 118.627 119.300 0.346 0.000 3.241 43 C HA 0.871 5.331 4.460 -0.000 0.000 0.312 43 C C -0.726 174.348 174.990 0.139 0.000 1.350 43 C CA -1.092 58.023 59.018 0.161 0.000 1.415 43 C CB 0.818 28.569 27.740 0.019 0.000 1.770 43 C HN 0.654 nan 8.230 nan 0.000 0.466 44 C N 1.792 121.124 119.300 0.054 0.000 2.351 44 C HA 0.769 5.229 4.460 -0.000 0.000 0.326 44 C C 0.202 175.191 174.990 -0.000 0.000 1.272 44 C CA -0.406 58.642 59.018 0.049 0.000 1.650 44 C CB 0.383 28.146 27.740 0.039 0.000 2.257 44 C HN 0.935 nan 8.230 nan 0.000 0.505 45 R N 2.015 122.527 120.500 0.019 0.000 2.338 45 R HA 0.672 5.012 4.340 -0.000 0.000 0.317 45 R C -0.458 175.847 176.300 0.008 0.000 0.968 45 R CA 0.065 56.169 56.100 0.006 0.000 0.849 45 R CB 1.670 31.986 30.300 0.027 0.000 1.128 45 R HN 0.910 nan 8.270 nan 0.000 0.448 46 S N 0.784 116.483 115.700 -0.001 0.000 2.540 46 S HA 0.881 5.351 4.470 -0.000 0.000 0.275 46 S C 0.029 174.632 174.600 0.004 0.000 1.123 46 S CA -0.133 58.069 58.200 0.003 0.000 0.907 46 S CB 2.437 65.636 63.200 -0.002 0.000 1.081 46 S HN 0.971 nan 8.310 nan 0.000 0.476 47 G N 1.420 110.226 108.800 0.009 0.000 2.341 47 G HA2 0.150 4.110 3.960 -0.000 0.000 0.196 47 G HA3 0.150 4.110 3.960 -0.000 0.000 0.196 47 G C -0.180 174.730 174.900 0.016 0.000 1.231 47 G CA -0.307 44.800 45.100 0.011 0.000 1.155 47 G HN 1.869 nan 8.290 nan 0.000 0.529 48 S N 0.893 116.604 115.700 0.017 0.000 2.537 48 S HA 0.487 4.957 4.470 -0.000 0.000 0.286 48 S C 1.740 176.353 174.600 0.023 0.000 1.299 48 S CA 0.817 59.029 58.200 0.020 0.000 1.067 48 S CB 0.899 64.111 63.200 0.019 0.000 0.864 48 S HN 2.105 nan 8.310 nan 0.000 0.494 49 A N 5.811 128.645 122.820 0.024 0.000 1.873 49 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 49 A C 2.440 180.040 177.584 0.027 0.000 1.186 49 A CA 1.650 53.702 52.037 0.026 0.000 0.616 49 A CB -1.537 17.478 19.000 0.025 0.000 0.823 49 A HN 1.269 nan 8.150 nan 0.000 0.442 50 A N 0.477 123.312 122.820 0.024 0.000 1.859 50 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 50 A C 1.753 179.352 177.584 0.026 0.000 1.198 50 A CA 2.254 54.304 52.037 0.023 0.000 0.629 50 A CB -0.972 18.039 19.000 0.018 0.000 0.830 50 A HN 0.458 nan 8.150 nan 0.000 0.446 51 D N -0.625 119.790 120.400 0.026 0.000 2.149 51 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 51 D C 2.332 178.660 176.300 0.046 0.000 0.990 51 D CA 2.129 56.148 54.000 0.031 0.000 0.839 51 D CB -0.536 40.280 40.800 0.027 0.000 0.948 51 D HN 0.684 nan 8.370 nan 0.000 0.460 52 T N -1.606 112.975 114.554 0.045 0.000 2.732 52 T HA -0.124 4.226 4.350 -0.000 0.000 0.261 52 T C 1.933 176.677 174.700 0.073 0.000 1.040 52 T CA 0.769 62.906 62.100 0.061 0.000 1.145 52 T CB -0.557 68.338 68.868 0.044 0.000 0.866 52 T HN 0.115 nan 8.240 nan 0.000 0.427 53 Q N 1.348 121.179 119.800 0.053 0.000 2.096 53 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 53 Q C 2.823 178.852 176.000 0.048 0.000 0.993 53 Q CA 1.816 57.648 55.803 0.048 0.000 0.862 53 Q CB -0.631 28.127 28.738 0.033 0.000 0.915 53 Q HN 0.720 nan 8.270 nan 0.000 0.416 54 A N 1.028 123.872 122.820 0.041 0.000 1.865 54 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 54 A C 2.059 179.669 177.584 0.043 0.000 1.191 54 A CA 1.521 53.576 52.037 0.031 0.000 0.623 54 A CB -0.807 18.206 19.000 0.022 0.000 0.826 54 A HN 0.345 nan 8.150 nan 0.000 0.444 55 I N -0.302 120.312 120.570 0.074 0.000 2.264 55 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 55 I C 2.946 179.131 176.117 0.113 0.000 1.111 55 I CA 1.039 62.402 61.300 0.106 0.000 1.382 55 I CB -0.387 37.724 38.000 0.187 0.000 1.060 55 I HN 0.397 nan 8.210 nan 0.000 0.418 56 A N 0.807 123.726 122.820 0.165 0.000 1.841 56 A HA -0.237 4.082 4.320 -0.000 0.000 0.214 56 A C 1.933 179.538 177.584 0.035 0.000 1.195 56 A CA 2.112 54.239 52.037 0.150 0.000 0.611 56 A CB -0.737 18.357 19.000 0.157 0.000 0.835 56 A HN 0.318 nan 8.150 nan 0.000 0.443 57 D N 0.263 120.684 120.400 0.035 0.000 2.133 57 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 57 D C 1.694 178.011 176.300 0.029 0.000 1.001 57 D CA 1.603 55.616 54.000 0.022 0.000 0.844 57 D CB -0.455 40.352 40.800 0.012 0.000 0.944 57 D HN 0.552 nan 8.370 nan 0.000 0.447 58 I N 0.079 120.659 120.570 0.016 0.000 2.493 58 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 58 I C 2.163 178.353 176.117 0.123 0.000 1.160 58 I CA 0.414 61.745 61.300 0.052 0.000 1.445 58 I CB -0.074 37.937 38.000 0.018 0.000 1.086 58 I HN -0.065 nan 8.210 nan 0.000 0.433 59 V N 0.145 120.024 119.914 -0.058 0.000 2.283 59 V HA -0.267 3.853 4.120 -0.000 0.000 0.243 59 V C 2.440 178.516 176.094 -0.029 0.000 1.039 59 V CA 1.604 63.798 62.300 -0.178 0.000 1.016 59 V CB -0.724 30.726 31.823 -0.621 0.000 0.650 59 V HN 0.421 nan 8.190 nan 0.000 0.449 60 Q N -0.808 118.983 119.800 -0.014 0.000 2.118 60 Q HA -0.319 4.021 4.340 -0.000 0.000 0.211 60 Q C 2.189 178.235 176.000 0.077 0.000 0.998 60 Q CA 2.833 58.647 55.803 0.019 0.000 0.872 60 Q CB -0.400 28.351 28.738 0.022 0.000 0.925 60 Q HN 0.800 nan 8.270 nan 0.000 0.414 61 Y N 0.061 120.351 120.300 -0.017 0.000 2.049 61 Y HA -0.342 4.208 4.550 -0.000 0.000 0.277 61 Y C 2.212 178.089 175.900 -0.038 0.000 1.143 61 Y CA 2.256 60.336 58.100 -0.032 0.000 1.115 61 Y CB -0.741 37.692 38.460 -0.046 0.000 0.975 61 Y HN 0.257 nan 8.280 nan 0.000 0.487 62 H N 0.301 119.441 119.070 0.117 0.000 2.431 62 H HA -0.207 4.349 4.556 -0.000 0.000 0.297 62 H C 2.176 177.434 175.328 -0.118 0.000 1.115 62 H CA 2.192 58.208 56.048 -0.054 0.000 1.277 62 H CB -0.136 29.643 29.762 0.029 0.000 1.372 62 H HN 0.434 nan 8.280 nan 0.000 0.516 63 L N -0.172 121.038 121.223 -0.022 0.000 2.202 63 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 63 L C 2.519 179.334 176.870 -0.093 0.000 1.083 63 L CA 0.546 55.320 54.840 -0.109 0.000 0.790 63 L CB -0.331 41.583 42.059 -0.242 0.000 0.942 63 L HN 0.193 nan 8.230 nan 0.000 0.452 64 E N 0.789 120.934 120.200 -0.091 0.000 2.110 64 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 64 E C 2.159 178.694 176.600 -0.109 0.000 0.988 64 E CA 1.044 57.409 56.400 -0.058 0.000 0.804 64 E CB 0.114 29.795 29.700 -0.032 0.000 0.745 64 E HN 0.257 nan 8.360 nan 0.000 0.458 65 L N 0.026 121.113 121.223 -0.227 0.000 2.240 65 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 65 L C 1.980 178.764 176.870 -0.142 0.000 1.106 65 L CA 1.300 55.972 54.840 -0.279 0.000 0.793 65 L CB -0.490 41.245 42.059 -0.541 0.000 0.927 65 L HN 0.222 nan 8.230 nan 0.000 0.446 66 Y N -0.065 120.149 120.300 -0.143 0.000 2.109 66 Y HA -0.261 4.289 4.550 -0.000 0.000 0.285 66 Y C 2.342 178.244 175.900 0.003 0.000 1.131 66 Y CA 2.389 60.504 58.100 0.025 0.000 1.121 66 Y CB -0.647 37.823 38.460 0.016 0.000 0.987 66 Y HN 0.163 nan 8.280 nan 0.000 0.495 67 T N 0.054 114.694 114.554 0.144 0.000 2.505 67 T HA -0.315 4.035 4.350 -0.000 0.000 0.259 67 T C 1.982 176.632 174.700 -0.083 0.000 1.158 67 T CA 2.458 64.602 62.100 0.074 0.000 1.190 67 T CB -0.956 67.980 68.868 0.114 0.000 0.864 67 T HN 0.455 nan 8.240 nan 0.000 0.413 68 S N 1.509 117.148 115.700 -0.102 0.000 2.408 68 S HA -0.313 4.157 4.470 -0.000 0.000 0.241 68 S C 2.181 176.618 174.600 -0.273 0.000 1.080 68 S CA 2.031 60.139 58.200 -0.154 0.000 1.109 68 S CB -0.589 62.516 63.200 -0.159 0.000 0.966 68 S HN 0.607 nan 8.310 nan 0.000 0.449 69 Q N -1.071 118.445 119.800 -0.473 0.000 2.163 69 Q HA 0.093 4.433 4.340 -0.000 0.000 0.198 69 Q C -0.004 175.451 176.000 -0.907 0.000 0.954 69 Q CA 0.791 56.089 55.803 -0.841 0.000 0.851 69 Q CB 0.121 28.009 28.738 -1.417 0.000 0.928 69 Q HN 0.638 nan 8.270 nan 0.000 0.459 73 T N 3.265 117.952 114.554 0.222 0.000 2.800 73 T HA 0.281 4.631 4.350 -0.000 0.000 0.283 73 T C -1.665 173.202 174.700 0.279 0.000 0.999 73 T CA 0.379 62.654 62.100 0.293 0.000 1.176 73 T CB 0.426 69.429 68.868 0.225 0.000 0.973 73 T HN 0.493 nan 8.240 nan 0.000 0.519 74 P HA 0.250 nan 4.420 nan 0.000 0.278 74 P C -0.220 177.079 177.300 -0.001 0.000 1.238 74 P CA -0.657 62.447 63.100 0.007 0.000 0.794 74 P CB 0.913 32.396 31.700 -0.362 0.000 0.955 75 S N 0.978 116.646 115.700 -0.053 0.000 2.645 75 S HA 0.164 4.634 4.470 -0.000 0.000 0.266 75 S C 1.293 175.865 174.600 -0.047 0.000 1.258 75 S CA -0.158 58.031 58.200 -0.018 0.000 0.990 75 S CB 0.012 63.200 63.200 -0.020 0.000 0.967 75 S HN 0.460 nan 8.310 nan 0.000 0.556 76 T N 0.758 115.319 114.554 0.012 0.000 2.812 76 T HA -0.068 4.282 4.350 -0.000 0.000 0.264 76 T C 1.636 176.232 174.700 -0.174 0.000 1.042 76 T CA 1.506 63.612 62.100 0.010 0.000 1.140 76 T CB -0.621 68.342 68.868 0.160 0.000 0.870 76 T HN 0.850 nan 8.240 nan 0.000 0.445 77 E N 0.261 120.357 120.200 -0.173 0.000 2.187 77 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 77 E C 1.928 178.340 176.600 -0.313 0.000 1.004 77 E CA 1.414 57.606 56.400 -0.347 0.000 0.813 77 E CB -0.024 29.625 29.700 -0.085 0.000 0.736 77 E HN 0.365 nan 8.360 nan 0.000 0.468 78 T N -0.269 114.145 114.554 -0.233 0.000 2.735 78 T HA -0.011 4.339 4.350 -0.000 0.000 0.256 78 T C 1.788 176.337 174.700 -0.251 0.000 1.042 78 T CA 1.165 63.110 62.100 -0.258 0.000 1.147 78 T CB -0.321 68.335 68.868 -0.353 0.000 0.865 78 T HN 0.365 nan 8.240 nan 0.000 0.421 79 A N 1.568 124.260 122.820 -0.213 0.000 1.940 79 A HA -0.095 4.225 4.320 -0.000 0.000 0.221 79 A C 2.534 180.099 177.584 -0.033 0.000 1.190 79 A CA 2.329 54.287 52.037 -0.130 0.000 0.647 79 A CB -1.158 17.840 19.000 -0.003 0.000 0.821 79 A HN 0.544 nan 8.150 nan 0.000 0.457 80 A N -1.355 121.405 122.820 -0.100 0.000 1.841 80 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 80 A C 2.449 180.001 177.584 -0.054 0.000 1.195 80 A CA 2.042 54.041 52.037 -0.064 0.000 0.611 80 A CB -1.208 17.515 19.000 -0.462 0.000 0.835 80 A HN 0.531 nan 8.150 nan 0.000 0.443 81 S N -0.753 114.852 115.700 -0.159 0.000 2.407 81 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 81 S C 1.886 176.424 174.600 -0.103 0.000 1.036 81 S CA 1.594 59.720 58.200 -0.124 0.000 1.013 81 S CB -0.575 62.542 63.200 -0.139 0.000 0.820 81 S HN 0.312 nan 8.310 nan 0.000 0.476 82 V N 0.894 120.717 119.914 -0.152 0.000 2.223 82 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 82 V C 1.974 177.966 176.094 -0.170 0.000 1.045 82 V CA 2.190 64.349 62.300 -0.235 0.000 1.000 82 V CB -0.933 30.673 31.823 -0.362 0.000 0.635 82 V HN 0.487 nan 8.190 nan 0.000 0.445 83 F N 0.716 120.605 119.950 -0.101 0.000 2.087 83 F HA -0.288 4.239 4.527 -0.000 0.000 0.299 83 F C 2.455 178.229 175.800 -0.044 0.000 1.100 83 F CA 2.422 60.385 58.000 -0.062 0.000 1.226 83 F CB -0.704 38.270 39.000 -0.043 0.000 0.983 83 F HN 0.109 nan 8.300 nan 0.000 0.479 84 K N 0.369 120.864 120.400 0.158 0.000 2.001 84 K HA -0.294 4.026 4.320 -0.000 0.000 0.214 84 K C 2.125 178.778 176.600 0.089 0.000 1.050 84 K CA 2.017 58.354 56.287 0.083 0.000 0.934 84 K CB -0.367 32.131 32.500 -0.003 0.000 0.718 84 K HN 0.057 nan 8.250 nan 0.000 0.443 85 E N 0.779 120.998 120.200 0.030 0.000 2.086 85 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 85 E C 1.972 178.603 176.600 0.051 0.000 1.012 85 E CA 1.787 58.207 56.400 0.033 0.000 0.812 85 E CB -0.274 29.398 29.700 -0.045 0.000 0.743 85 E HN 0.379 nan 8.360 nan 0.000 0.453 86 L N -0.825 120.406 121.223 0.013 0.000 1.973 86 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 86 L C 2.664 179.572 176.870 0.063 0.000 1.073 86 L CA 1.449 56.299 54.840 0.018 0.000 0.746 86 L CB -0.635 41.422 42.059 -0.003 0.000 0.891 86 L HN 0.288 nan 8.230 nan 0.000 0.433 87 C N -1.110 118.253 119.300 0.106 0.000 2.401 87 C HA -0.270 4.190 4.460 -0.000 0.000 0.276 87 C C 2.749 177.803 174.990 0.106 0.000 1.233 87 C CA 1.031 60.111 59.018 0.103 0.000 1.753 87 C CB -0.967 26.845 27.740 0.119 0.000 2.029 87 C HN 0.537 nan 8.230 nan 0.000 0.478 88 Y N 1.518 121.826 120.300 0.013 0.000 2.243 88 Y HA -0.097 4.453 4.550 -0.000 0.000 0.293 88 Y C 2.452 178.353 175.900 0.002 0.000 1.124 88 Y CA 1.976 60.079 58.100 0.005 0.000 1.159 88 Y CB -0.257 38.201 38.460 -0.003 0.000 1.008 88 Y HN 0.214 nan 8.280 nan 0.000 0.527 89 E N 0.511 120.712 120.200 0.001 0.000 2.106 89 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 89 E C 0.620 177.147 176.600 -0.122 0.000 0.984 89 E CA 1.257 57.608 56.400 -0.082 0.000 0.806 89 E CB -0.144 29.575 29.700 0.030 0.000 0.750 89 E HN 0.400 nan 8.360 nan 0.000 0.458 90 N N 0.502 119.159 118.700 -0.073 0.000 2.453 90 N HA 0.013 4.753 4.740 -0.000 0.000 0.270 90 N C 0.492 175.964 175.510 -0.064 0.000 1.195 90 N CA 0.038 53.053 53.050 -0.059 0.000 0.902 90 N CB 0.527 39.000 38.487 -0.023 0.000 1.186 90 N HN 0.278 nan 8.380 nan 0.000 0.510 91 K N -0.435 119.898 120.400 -0.112 0.000 2.113 91 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 91 K C 0.167 176.734 176.600 -0.055 0.000 1.047 91 K CA 0.878 57.115 56.287 -0.083 0.000 0.928 91 K CB -0.095 32.328 32.500 -0.127 0.000 0.716 91 K HN -0.032 nan 8.250 nan 0.000 0.446 95 L N 0.667 121.888 121.223 -0.004 0.000 2.371 95 L HA 0.626 4.966 4.340 -0.000 0.000 0.262 95 L C -0.420 176.455 176.870 0.009 0.000 1.006 95 L CA -0.373 54.471 54.840 0.007 0.000 0.818 95 L CB 2.410 44.478 42.059 0.015 0.000 1.354 95 L HN -0.156 nan 8.230 nan 0.000 0.415 96 T N 1.412 115.974 114.554 0.013 0.000 3.198 96 T HA 0.680 5.030 4.350 -0.000 0.000 0.352 96 T C -0.735 173.975 174.700 0.016 0.000 1.197 96 T CA -0.490 61.617 62.100 0.013 0.000 1.427 96 T CB 1.002 69.876 68.868 0.010 0.000 0.983 96 T HN 0.638 nan 8.240 nan 0.000 0.560 97 A N 1.296 124.127 122.820 0.018 0.000 2.437 97 A HA 0.877 5.197 4.320 -0.000 0.000 0.293 97 A C -0.080 177.508 177.584 0.007 0.000 1.038 97 A CA -0.844 51.203 52.037 0.015 0.000 0.708 97 A CB 1.480 20.497 19.000 0.027 0.000 1.251 97 A HN 0.746 nan 8.150 nan 0.000 0.409 98 G N 1.186 109.982 108.800 -0.007 0.000 2.478 98 G HA2 0.624 4.584 3.960 -0.000 0.000 0.317 98 G HA3 0.624 4.584 3.960 -0.000 0.000 0.317 98 G C -0.919 173.951 174.900 -0.051 0.000 1.259 98 G CA -0.388 44.703 45.100 -0.016 0.000 0.933 98 G HN 0.667 nan 8.290 nan 0.000 0.478 99 I N 1.550 122.062 120.570 -0.097 0.000 2.730 99 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 99 I C -0.590 175.427 176.117 -0.167 0.000 1.089 99 I CA -0.919 60.274 61.300 -0.179 0.000 1.041 99 I CB 2.752 40.519 38.000 -0.388 0.000 1.235 99 I HN 0.228 nan 8.210 nan 0.000 0.423 100 I N 5.371 125.861 120.570 -0.134 0.000 2.433 100 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 100 I C -0.814 175.270 176.117 -0.054 0.000 1.001 100 I CA -0.904 60.358 61.300 -0.062 0.000 1.119 100 I CB 1.900 39.890 38.000 -0.017 0.000 1.289 100 I HN 0.120 nan 8.210 nan 0.000 0.438 101 V N 4.823 124.746 119.914 0.014 0.000 2.459 101 V HA 0.808 4.928 4.120 -0.000 0.000 0.295 101 V C 0.055 176.272 176.094 0.204 0.000 1.029 101 V CA -0.564 61.791 62.300 0.093 0.000 0.874 101 V CB 1.388 33.273 31.823 0.103 0.000 0.985 101 V HN 0.823 nan 8.190 nan 0.000 0.438 102 A N 3.194 126.151 122.820 0.228 0.000 2.374 102 A HA 1.001 5.321 4.320 -0.000 0.000 0.305 102 A C -0.025 177.725 177.584 0.277 0.000 1.053 102 A CA -0.016 52.163 52.037 0.236 0.000 0.726 102 A CB 1.839 20.953 19.000 0.189 0.000 1.229 102 A HN 1.298 nan 8.150 nan 0.000 0.431 103 G N -0.384 108.578 108.800 0.270 0.000 2.695 103 G HA2 0.584 4.544 3.960 -0.000 0.000 0.290 103 G HA3 0.584 4.544 3.960 -0.000 0.000 0.290 103 G C -1.985 173.088 174.900 0.289 0.000 1.410 103 G CA -0.477 44.794 45.100 0.284 0.000 0.844 103 G HN 1.005 nan 8.290 nan 0.000 0.478 104 Y N 0.800 121.184 120.300 0.139 0.000 2.442 104 Y HA 0.442 4.992 4.550 -0.000 0.000 0.344 104 Y C 1.390 177.344 175.900 0.090 0.000 0.976 104 Y CA -0.700 57.458 58.100 0.096 0.000 1.040 104 Y CB 2.112 40.613 38.460 0.068 0.000 1.228 104 Y HN 0.669 nan 8.280 nan 0.000 0.451 105 K N 2.085 122.407 120.400 -0.130 0.000 3.473 105 K HA -0.398 3.922 4.320 -0.000 0.000 0.195 105 K C 0.030 176.584 176.600 -0.075 0.000 0.861 105 K CA 2.588 58.831 56.287 -0.074 0.000 0.700 105 K CB -0.542 31.932 32.500 -0.043 0.000 1.867 105 K HN 0.923 nan 8.250 nan 0.000 0.573 106 N N 0.591 119.230 118.700 -0.103 0.000 2.236 106 N HA 0.011 4.751 4.740 -0.000 0.000 0.196 106 N C 0.803 176.268 175.510 -0.076 0.000 1.114 106 N CA 0.703 53.714 53.050 -0.066 0.000 0.859 106 N CB 0.692 39.163 38.487 -0.027 0.000 0.982 106 N HN 0.347 nan 8.380 nan 0.000 0.493 107 K N -0.362 119.939 120.400 -0.164 0.000 2.443 107 K HA -0.192 4.128 4.320 -0.000 0.000 0.175 107 K C 0.171 176.785 176.600 0.023 0.000 1.379 107 K CA 1.490 57.734 56.287 -0.071 0.000 0.413 107 K CB -1.562 30.951 32.500 0.022 0.000 0.695 107 K HN 0.236 nan 8.250 nan 0.000 0.754 108 G N 1.072 109.957 108.800 0.143 0.000 2.400 108 G HA2 0.579 4.539 3.960 -0.000 0.000 0.333 108 G HA3 0.579 4.539 3.960 -0.000 0.000 0.333 108 G C -1.302 173.673 174.900 0.126 0.000 1.143 108 G CA -0.292 44.928 45.100 0.200 0.000 0.914 108 G HN 0.440 nan 8.290 nan 0.000 0.480 109 E N -0.017 120.268 120.200 0.140 0.000 2.343 109 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 109 E C -1.502 175.150 176.600 0.087 0.000 0.910 109 E CA -0.693 55.752 56.400 0.075 0.000 0.757 109 E CB 3.200 32.971 29.700 0.119 0.000 1.218 109 E HN 0.259 nan 8.360 nan 0.000 0.435 110 V N 3.065 122.938 119.914 -0.068 0.000 2.531 110 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 110 V C -1.487 174.474 176.094 -0.222 0.000 1.034 110 V CA -0.666 61.622 62.300 -0.021 0.000 0.865 110 V CB 1.034 32.867 31.823 0.017 0.000 0.995 110 V HN 0.558 nan 8.190 nan 0.000 0.424 111 Y N 1.691 122.012 120.300 0.034 0.000 2.524 111 Y HA 0.721 5.271 4.550 -0.000 0.000 0.344 111 Y C 0.385 176.283 175.900 -0.002 0.000 1.012 111 Y CA -0.753 57.359 58.100 0.019 0.000 1.068 111 Y CB 2.406 40.877 38.460 0.018 0.000 1.249 111 Y HN 0.496 nan 8.280 nan 0.000 0.468 112 T N 3.164 117.816 114.554 0.164 0.000 2.881 112 T HA 0.673 5.023 4.350 -0.000 0.000 0.290 112 T C -1.451 173.317 174.700 0.113 0.000 1.000 112 T CA -0.455 61.698 62.100 0.088 0.000 0.978 112 T CB 0.262 69.156 68.868 0.043 0.000 0.997 112 T HN 0.438 nan 8.240 nan 0.000 0.443 113 I N 8.421 129.015 120.570 0.041 0.000 2.405 113 I HA 0.379 4.549 4.170 -0.000 0.000 0.280 113 I C -2.119 174.024 176.117 0.043 0.000 1.027 113 I CA -2.009 59.317 61.300 0.044 0.000 1.161 113 I CB 1.934 39.933 38.000 -0.000 0.000 1.300 113 I HN 0.399 nan 8.210 nan 0.000 0.463 114 P HA 0.180 nan 4.420 nan 0.000 0.279 114 P C 1.075 178.413 177.300 0.064 0.000 1.252 114 P CA -0.560 62.582 63.100 0.070 0.000 0.811 114 P CB 1.600 33.358 31.700 0.096 0.000 1.035 115 L N 2.121 123.369 121.223 0.043 0.000 2.186 115 L HA -0.272 4.068 4.340 -0.000 0.000 0.221 115 L C 2.599 179.501 176.870 0.053 0.000 1.087 115 L CA 2.973 57.836 54.840 0.038 0.000 0.794 115 L CB -1.543 40.531 42.059 0.025 0.000 0.893 115 L HN 0.670 nan 8.230 nan 0.000 0.442 116 G N -2.800 106.044 108.800 0.073 0.000 2.421 116 G HA2 0.185 4.145 3.960 -0.000 0.000 0.217 116 G HA3 0.185 4.145 3.960 -0.000 0.000 0.217 116 G C 1.231 176.214 174.900 0.140 0.000 1.143 116 G CA 0.719 45.876 45.100 0.094 0.000 0.784 116 G HN 0.785 nan 8.290 nan 0.000 0.541 117 G N -0.878 108.004 108.800 0.137 0.000 2.175 117 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.182 117 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.182 117 G C 0.479 175.442 174.900 0.106 0.000 1.003 117 G CA 0.607 45.810 45.100 0.172 0.000 0.666 117 G HN 1.371 nan 8.290 nan 0.000 0.506 118 S N -0.663 115.074 115.700 0.061 0.000 2.617 118 S HA 0.765 5.235 4.470 -0.000 0.000 0.269 118 S C 0.113 174.592 174.600 -0.202 0.000 1.292 118 S CA -0.235 57.914 58.200 -0.086 0.000 1.010 118 S CB 2.595 65.786 63.200 -0.015 0.000 0.944 118 S HN 1.056 nan 8.310 nan 0.000 0.536 119 V N 2.779 122.474 119.914 -0.364 0.000 2.555 119 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 119 V C -0.662 175.125 176.094 -0.512 0.000 1.038 119 V CA -0.663 61.478 62.300 -0.264 0.000 0.887 119 V CB 1.398 33.165 31.823 -0.093 0.000 0.991 119 V HN 0.932 nan 8.190 nan 0.000 0.434 120 H N 3.246 122.369 119.070 0.089 0.000 2.689 120 H HA 0.435 4.991 4.556 -0.000 0.000 0.346 120 H C -0.682 174.652 175.328 0.011 0.000 1.037 120 H CA -0.704 55.369 56.048 0.041 0.000 1.234 120 H CB 2.457 32.215 29.762 -0.007 0.000 1.572 120 H HN 0.558 nan 8.280 nan 0.000 0.524 121 K N 4.182 124.589 120.400 0.011 0.000 2.185 121 K HA 0.592 4.912 4.320 -0.000 0.000 0.269 121 K C -1.233 175.267 176.600 -0.167 0.000 0.987 121 K CA -0.421 55.691 56.287 -0.291 0.000 0.865 121 K CB 0.674 32.927 32.500 -0.412 0.000 1.090 121 K HN 0.482 nan 8.250 nan 0.000 0.450 122 L N 3.441 124.552 121.223 -0.187 0.000 2.720 122 L HA 0.372 4.712 4.340 -0.000 0.000 0.261 122 L C -2.208 174.624 176.870 -0.063 0.000 1.046 122 L CA -1.789 52.989 54.840 -0.104 0.000 0.886 122 L CB 1.536 43.523 42.059 -0.119 0.000 1.493 122 L HN 0.397 nan 8.230 nan 0.000 0.407 123 P HA -0.099 nan 4.420 nan 0.000 0.215 123 P C -1.076 176.285 177.300 0.101 0.000 1.153 123 P CA 1.513 64.674 63.100 0.101 0.000 0.853 123 P CB 0.038 31.830 31.700 0.153 0.000 0.788 124 Y N -4.352 115.764 120.300 -0.306 0.000 2.656 124 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 124 Y C -1.846 173.932 175.900 -0.203 0.000 1.179 124 Y CA -1.858 56.091 58.100 -0.253 0.000 1.050 124 Y CB 0.751 38.972 38.460 -0.398 0.000 1.308 124 Y HN -0.149 nan 8.280 nan 0.000 0.456 125 A N 2.513 125.110 122.820 -0.372 0.000 2.594 125 A HA 0.820 5.140 4.320 -0.000 0.000 0.295 125 A C -1.493 175.921 177.584 -0.283 0.000 1.071 125 A CA -0.685 51.085 52.037 -0.444 0.000 0.685 125 A CB 1.431 20.288 19.000 -0.238 0.000 1.285 125 A HN 1.186 nan 8.150 nan 0.000 0.405 126 I N -1.793 118.583 120.570 -0.324 0.000 2.934 126 I HA 1.010 5.180 4.170 -0.000 0.000 0.306 126 I C -0.157 175.865 176.117 -0.160 0.000 1.110 126 I CA -1.061 60.117 61.300 -0.204 0.000 1.019 126 I CB 2.169 40.018 38.000 -0.253 0.000 1.227 126 I HN 1.244 nan 8.210 nan 0.000 0.434 127 A N 2.096 124.867 122.820 -0.081 0.000 2.511 127 A HA 0.938 5.258 4.320 -0.000 0.000 0.293 127 A C -0.303 177.271 177.584 -0.017 0.000 1.098 127 A CA -0.284 51.729 52.037 -0.039 0.000 0.643 127 A CB 0.731 19.710 19.000 -0.035 0.000 1.302 127 A HN 2.397 nan 8.150 nan 0.000 0.446 128 G N -0.941 107.854 108.800 -0.008 0.000 2.662 128 G HA2 0.313 4.273 3.960 -0.000 0.000 0.686 128 G HA3 0.313 4.273 3.960 -0.000 0.000 0.686 128 G C 0.790 175.678 174.900 -0.020 0.000 1.271 128 G CA 0.413 45.509 45.100 -0.007 0.000 0.816 128 G HN 2.282 nan 8.290 nan 0.000 0.608 129 S N -0.238 115.449 115.700 -0.023 0.000 2.378 129 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 129 S C 2.630 177.160 174.600 -0.117 0.000 1.052 129 S CA 2.471 60.639 58.200 -0.053 0.000 1.084 129 S CB -0.853 62.343 63.200 -0.007 0.000 0.950 129 S HN 2.329 nan 8.310 nan 0.000 0.440 130 G N 1.365 110.145 108.800 -0.033 0.000 2.625 130 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.214 130 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.214 130 G C 1.552 176.423 174.900 -0.048 0.000 1.132 130 G CA 0.938 46.040 45.100 0.004 0.000 0.782 130 G HN 0.786 nan 8.290 nan 0.000 0.538 131 S N 0.932 116.603 115.700 -0.049 0.000 2.406 131 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 131 S C 2.424 177.104 174.600 0.132 0.000 1.020 131 S CA 1.820 60.043 58.200 0.038 0.000 0.965 131 S CB -0.952 62.279 63.200 0.052 0.000 0.798 131 S HN 0.437 nan 8.310 nan 0.000 0.488 132 T N 0.518 114.977 114.554 -0.159 0.000 2.721 132 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 132 T C 1.133 175.719 174.700 -0.191 0.000 1.038 132 T CA 1.332 63.236 62.100 -0.327 0.000 1.145 132 T CB -1.039 67.433 68.868 -0.660 0.000 0.858 132 T HN 0.450 nan 8.240 nan 0.000 0.459 133 F N 1.780 121.810 119.950 0.133 0.000 2.816 133 F HA 0.383 4.910 4.527 -0.000 0.000 0.302 133 F C 1.706 177.594 175.800 0.148 0.000 1.178 133 F CA -1.157 56.900 58.000 0.096 0.000 1.421 133 F CB -0.804 38.258 39.000 0.103 0.000 1.114 133 F HN 0.398 nan 8.300 nan 0.000 0.573 134 I N -5.986 114.780 120.570 0.325 0.000 4.310 134 I HA 0.165 4.335 4.170 -0.000 0.000 0.328 134 I C 0.995 177.274 176.117 0.270 0.000 1.406 134 I CA -0.167 61.294 61.300 0.268 0.000 1.174 134 I CB -0.731 37.370 38.000 0.168 0.000 1.279 134 I HN -0.111 nan 8.210 nan 0.000 0.471 135 Y N 2.663 123.017 120.300 0.090 0.000 2.315 135 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 135 Y C 2.581 178.553 175.900 0.120 0.000 1.154 135 Y CA 1.625 59.773 58.100 0.080 0.000 1.229 135 Y CB -0.132 38.342 38.460 0.024 0.000 0.980 135 Y HN 0.396 nan 8.280 nan 0.000 0.540 136 G N -0.879 108.093 108.800 0.287 0.000 2.547 136 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.214 136 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.214 136 G C 1.313 176.343 174.900 0.216 0.000 1.254 136 G CA 0.814 46.042 45.100 0.213 0.000 0.817 136 G HN 0.402 nan 8.290 nan 0.000 0.551 137 Y N 1.138 121.506 120.300 0.113 0.000 2.002 137 Y HA -0.361 4.189 4.550 -0.000 0.000 0.268 137 Y C 3.099 179.064 175.900 0.109 0.000 1.177 137 Y CA 2.109 60.262 58.100 0.088 0.000 1.111 137 Y CB -0.783 37.711 38.460 0.056 0.000 0.952 137 Y HN 0.296 nan 8.280 nan 0.000 0.491 138 C N 0.023 119.519 119.300 0.327 0.000 2.367 138 C HA -0.271 4.189 4.460 -0.000 0.000 0.276 138 C C 2.490 177.658 174.990 0.296 0.000 1.195 138 C CA 1.610 60.816 59.018 0.314 0.000 1.756 138 C CB -1.491 26.485 27.740 0.392 0.000 2.046 138 C HN 0.740 nan 8.230 nan 0.000 0.453 139 D N 0.046 120.603 120.400 0.262 0.000 2.265 139 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 139 D C 2.146 178.531 176.300 0.142 0.000 0.977 139 D CA 1.125 55.258 54.000 0.222 0.000 0.871 139 D CB -0.006 40.905 40.800 0.186 0.000 0.925 139 D HN 0.306 nan 8.370 nan 0.000 0.485 140 K N -0.378 120.070 120.400 0.080 0.000 2.284 140 K HA 0.110 4.430 4.320 -0.000 0.000 0.198 140 K C 0.986 177.558 176.600 -0.046 0.000 1.048 140 K CA 0.476 56.763 56.287 0.000 0.000 0.987 140 K CB 0.101 32.572 32.500 -0.049 0.000 0.800 140 K HN 0.173 nan 8.250 nan 0.000 0.486 141 N N -0.659 118.013 118.700 -0.046 0.000 2.205 141 N HA 0.053 4.793 4.740 -0.000 0.000 0.201 141 N C -0.366 175.261 175.510 0.195 0.000 1.128 141 N CA -0.238 52.816 53.050 0.006 0.000 0.867 141 N CB 0.334 38.691 38.487 -0.217 0.000 0.996 141 N HN -0.021 nan 8.380 nan 0.000 0.503 142 F N 1.930 121.894 119.950 0.022 0.000 2.427 142 F HA 0.387 4.914 4.527 -0.000 0.000 0.352 142 F C -0.010 175.609 175.800 -0.301 0.000 1.100 142 F CA -0.553 57.208 58.000 -0.399 0.000 1.191 142 F CB 0.488 39.058 39.000 -0.716 0.000 1.128 142 F HN -0.242 nan 8.300 nan 0.000 0.533 143 R N 4.582 124.469 120.500 -1.022 0.000 2.621 143 R HA 0.240 4.580 4.340 -0.000 0.000 0.292 143 R C -0.986 174.637 176.300 -1.129 0.000 0.969 143 R CA -0.992 54.651 56.100 -0.761 0.000 0.887 143 R CB 1.902 31.951 30.300 -0.417 0.000 1.180 143 R HN 0.680 nan 8.270 nan 0.000 0.450 144 E N 1.433 121.197 120.200 -0.727 0.000 2.373 144 E HA 0.027 4.377 4.350 -0.000 0.000 0.267 144 E C -0.568 175.862 176.600 -0.283 0.000 1.032 144 E CA 0.167 56.281 56.400 -0.476 0.000 0.889 144 E CB 0.356 29.964 29.700 -0.154 0.000 0.984 144 E HN 0.582 nan 8.360 nan 0.000 0.425 145 N N 2.204 120.797 118.700 -0.178 0.000 2.814 145 N HA -0.188 4.552 4.740 -0.000 0.000 0.247 145 N C -0.779 174.684 175.510 -0.078 0.000 1.089 145 N CA -0.020 52.976 53.050 -0.090 0.000 0.682 145 N CB -0.999 37.440 38.487 -0.079 0.000 0.970 145 N HN 0.393 nan 8.380 nan 0.000 0.554 146 M N 0.247 119.802 119.600 -0.076 0.000 2.197 146 M HA 0.282 4.762 4.480 -0.000 0.000 0.305 146 M C 1.206 177.589 176.300 0.139 0.000 1.162 146 M CA -0.284 54.984 55.300 -0.052 0.000 1.099 146 M CB 0.671 33.169 32.600 -0.169 0.000 1.430 146 M HN 0.285 nan 8.290 nan 0.000 0.481 147 S N -0.285 115.472 115.700 0.094 0.000 2.693 147 S HA 0.282 4.752 4.470 -0.000 0.000 0.276 147 S C 0.708 175.396 174.600 0.147 0.000 1.192 147 S CA -0.827 57.482 58.200 0.181 0.000 0.994 147 S CB 1.452 64.693 63.200 0.068 0.000 1.012 147 S HN 0.799 nan 8.310 nan 0.000 0.550 148 K N 1.234 121.767 120.400 0.221 0.000 1.978 148 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 148 K C 2.055 178.575 176.600 -0.134 0.000 1.049 148 K CA 2.176 58.423 56.287 -0.068 0.000 0.939 148 K CB -0.792 31.772 32.500 0.107 0.000 0.721 148 K HN 0.893 nan 8.250 nan 0.000 0.441 149 E N 0.466 120.638 120.200 -0.047 0.000 2.169 149 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 149 E C 1.855 178.418 176.600 -0.061 0.000 1.016 149 E CA 1.885 58.255 56.400 -0.051 0.000 0.817 149 E CB -0.308 29.378 29.700 -0.023 0.000 0.736 149 E HN 0.514 nan 8.360 nan 0.000 0.462 150 E N 0.354 120.521 120.200 -0.056 0.000 2.047 150 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 150 E C 2.212 178.774 176.600 -0.064 0.000 0.987 150 E CA 1.601 57.972 56.400 -0.048 0.000 0.799 150 E CB -0.063 29.606 29.700 -0.052 0.000 0.752 150 E HN 0.295 nan 8.360 nan 0.000 0.449 151 T N 1.026 115.487 114.554 -0.154 0.000 2.708 151 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 151 T C 2.134 176.785 174.700 -0.081 0.000 1.037 151 T CA 1.099 63.093 62.100 -0.176 0.000 1.146 151 T CB -0.267 68.334 68.868 -0.445 0.000 0.865 151 T HN -0.033 nan 8.240 nan 0.000 0.435 152 V N 2.231 122.057 119.914 -0.147 0.000 2.380 152 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 152 V C 2.358 178.404 176.094 -0.080 0.000 1.063 152 V CA 1.823 64.059 62.300 -0.107 0.000 1.055 152 V CB -0.629 31.125 31.823 -0.115 0.000 0.657 152 V HN 0.444 nan 8.190 nan 0.000 0.455 153 D N -0.518 119.833 120.400 -0.082 0.000 2.077 153 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 153 D C 1.912 178.148 176.300 -0.106 0.000 0.986 153 D CA 1.524 55.423 54.000 -0.168 0.000 0.829 153 D CB -0.473 40.256 40.800 -0.119 0.000 0.983 153 D HN 0.446 nan 8.370 nan 0.000 0.453 154 F N 1.588 121.495 119.950 -0.072 0.000 2.085 154 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 154 F C 2.196 178.041 175.800 0.074 0.000 1.096 154 F CA 1.474 59.516 58.000 0.070 0.000 1.227 154 F CB -0.262 38.771 39.000 0.054 0.000 0.983 154 F HN -0.086 nan 8.300 nan 0.000 0.482 155 I N 0.052 120.738 120.570 0.194 0.000 2.202 155 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 155 I C 2.507 178.583 176.117 -0.068 0.000 1.091 155 I CA 1.583 62.914 61.300 0.051 0.000 1.368 155 I CB -0.563 37.497 38.000 0.100 0.000 1.058 155 I HN 0.145 nan 8.210 nan 0.000 0.410 156 K N 0.454 120.790 120.400 -0.106 0.000 2.032 156 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 156 K C 2.039 178.570 176.600 -0.115 0.000 1.048 156 K CA 1.786 57.991 56.287 -0.137 0.000 0.927 156 K CB -0.147 32.231 32.500 -0.204 0.000 0.712 156 K HN 0.431 nan 8.250 nan 0.000 0.441 157 H N -0.883 118.125 119.070 -0.104 0.000 2.261 157 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 157 H C 2.357 177.477 175.328 -0.346 0.000 1.067 157 H CA 1.353 57.279 56.048 -0.204 0.000 1.297 157 H CB -0.044 29.627 29.762 -0.153 0.000 1.377 157 H HN 0.149 nan 8.280 nan 0.000 0.492 158 S N 0.838 116.368 115.700 -0.283 0.000 2.381 158 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 158 S C 2.156 176.663 174.600 -0.155 0.000 1.052 158 S CA 1.349 59.358 58.200 -0.318 0.000 1.068 158 S CB -0.324 62.691 63.200 -0.308 0.000 0.918 158 S HN 0.266 nan 8.310 nan 0.000 0.448 159 L N 1.448 122.611 121.223 -0.100 0.000 2.131 159 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 159 L C 2.756 179.600 176.870 -0.042 0.000 1.087 159 L CA 1.304 56.118 54.840 -0.044 0.000 0.767 159 L CB -1.118 40.923 42.059 -0.029 0.000 0.917 159 L HN 0.448 nan 8.230 nan 0.000 0.441 160 S N -0.596 115.067 115.700 -0.062 0.000 2.374 160 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 160 S C 1.928 176.474 174.600 -0.091 0.000 1.037 160 S CA 0.947 59.109 58.200 -0.064 0.000 1.024 160 S CB -0.346 62.828 63.200 -0.043 0.000 0.861 160 S HN 0.393 nan 8.310 nan 0.000 0.456 161 Q N 1.647 121.387 119.800 -0.100 0.000 1.993 161 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 161 Q C 2.784 178.812 176.000 0.047 0.000 0.984 161 Q CA 1.793 57.557 55.803 -0.065 0.000 0.837 161 Q CB -1.158 27.555 28.738 -0.041 0.000 0.902 161 Q HN 0.686 nan 8.270 nan 0.000 0.423 162 A N 1.174 124.065 122.820 0.119 0.000 1.927 162 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 162 A C 2.141 179.825 177.584 0.166 0.000 1.185 162 A CA 1.595 53.774 52.037 0.236 0.000 0.639 162 A CB -0.891 18.207 19.000 0.164 0.000 0.820 162 A HN 0.393 nan 8.150 nan 0.000 0.451 163 I N -0.877 119.719 120.570 0.044 0.000 2.361 163 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 163 I C 2.524 178.602 176.117 -0.065 0.000 1.133 163 I CA 1.811 63.112 61.300 0.002 0.000 1.413 163 I CB -0.323 37.659 38.000 -0.031 0.000 1.073 163 I HN 0.465 nan 8.210 nan 0.000 0.424 164 K N 0.839 121.130 120.400 -0.183 0.000 2.001 164 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 164 K C 2.020 178.340 176.600 -0.465 0.000 1.048 164 K CA 1.861 57.888 56.287 -0.435 0.000 0.932 164 K CB -0.218 31.841 32.500 -0.736 0.000 0.715 164 K HN 0.253 nan 8.250 nan 0.000 0.437 165 W N 0.951 122.176 121.300 -0.124 0.000 2.494 165 W HA 0.030 4.690 4.660 -0.000 0.000 0.286 165 W C 0.561 176.986 176.519 -0.156 0.000 1.218 165 W CA -0.461 56.696 57.345 -0.313 0.000 1.313 165 W CB -0.043 28.942 29.460 -0.793 0.000 1.105 165 W HN 0.098 nan 8.180 nan 0.000 0.561 166 D N -0.431 120.185 120.400 0.361 0.000 2.249 166 D HA 0.208 4.848 4.640 -0.000 0.000 0.246 166 D C 1.215 177.625 176.300 0.183 0.000 1.114 166 D CA -0.006 54.240 54.000 0.410 0.000 0.854 166 D CB 1.587 42.675 40.800 0.480 0.000 1.132 166 D HN 0.044 nan 8.370 nan 0.000 0.461 167 G N 1.781 110.666 108.800 0.142 0.000 2.712 167 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.212 167 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.212 167 G C 1.038 175.975 174.900 0.061 0.000 1.142 167 G CA -0.069 45.075 45.100 0.074 0.000 0.789 167 G HN 0.473 nan 8.290 nan 0.000 0.535 168 S N 0.420 116.168 115.700 0.081 0.000 2.650 168 S HA 0.225 4.695 4.470 -0.000 0.000 0.219 168 S C 0.569 175.194 174.600 0.042 0.000 0.960 168 S CA -0.073 58.159 58.200 0.054 0.000 0.925 168 S CB 0.144 63.378 63.200 0.057 0.000 0.775 168 S HN 0.261 nan 8.310 nan 0.000 0.525 169 S N -0.176 115.553 115.700 0.048 0.000 2.569 169 S HA 0.882 5.352 4.470 -0.000 0.000 0.280 169 S C 0.175 174.784 174.600 0.014 0.000 1.111 169 S CA -0.534 57.686 58.200 0.034 0.000 0.887 169 S CB 2.257 65.491 63.200 0.057 0.000 1.095 169 S HN 0.477 nan 8.310 nan 0.000 0.476 170 G N -0.386 108.414 108.800 -0.001 0.000 2.404 170 G HA2 0.608 4.568 3.960 -0.000 0.000 0.253 170 G HA3 0.608 4.568 3.960 -0.000 0.000 0.253 170 G C 0.138 175.026 174.900 -0.020 0.000 1.253 170 G CA 0.376 45.466 45.100 -0.017 0.000 0.917 170 G HN 1.866 nan 8.290 nan 0.000 0.480 171 G N -1.569 107.215 108.800 -0.027 0.000 2.523 171 G HA2 0.285 4.245 3.960 -0.000 0.000 0.271 171 G HA3 0.285 4.245 3.960 -0.000 0.000 0.271 171 G C 0.704 175.591 174.900 -0.022 0.000 1.146 171 G CA 1.883 46.968 45.100 -0.025 0.000 0.961 171 G HN 2.365 nan 8.290 nan 0.000 0.549 172 V N -1.364 118.541 119.914 -0.016 0.000 3.103 172 V HA 0.862 4.982 4.120 -0.000 0.000 0.318 172 V C 0.601 176.688 176.094 -0.011 0.000 1.114 172 V CA -1.293 60.998 62.300 -0.015 0.000 1.020 172 V CB 1.838 33.654 31.823 -0.011 0.000 1.085 172 V HN 0.969 nan 8.190 nan 0.000 0.446 173 I N 1.659 122.220 120.570 -0.014 0.000 2.392 173 I HA 0.587 4.757 4.170 -0.000 0.000 0.295 173 I C 0.108 176.220 176.117 -0.010 0.000 0.985 173 I CA -0.546 60.746 61.300 -0.013 0.000 1.221 173 I CB 1.706 39.693 38.000 -0.023 0.000 1.366 173 I HN 0.670 nan 8.210 nan 0.000 0.467 174 R N 6.325 126.824 120.500 -0.001 0.000 2.670 174 R HA 0.775 5.115 4.340 -0.000 0.000 0.289 174 R C -1.079 175.217 176.300 -0.006 0.000 0.965 174 R CA -0.774 55.327 56.100 0.002 0.000 0.899 174 R CB 2.751 33.065 30.300 0.024 0.000 1.173 174 R HN 0.546 nan 8.270 nan 0.000 0.456 175 M N 1.447 121.032 119.600 -0.025 0.000 2.550 175 M HA 0.502 4.982 4.480 -0.000 0.000 0.292 175 M C -1.341 174.906 176.300 -0.088 0.000 1.221 175 M CA -1.084 54.187 55.300 -0.048 0.000 0.873 175 M CB 2.937 35.501 32.600 -0.060 0.000 1.727 175 M HN 0.222 nan 8.290 nan 0.000 0.459 176 V N 2.170 122.002 119.914 -0.138 0.000 2.686 176 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 176 V C -0.999 174.947 176.094 -0.247 0.000 1.065 176 V CA -0.756 61.384 62.300 -0.268 0.000 0.894 176 V CB 2.432 33.968 31.823 -0.478 0.000 1.004 176 V HN 0.646 nan 8.190 nan 0.000 0.424 177 V N 5.364 125.136 119.914 -0.236 0.000 2.417 177 V HA 0.586 4.706 4.120 -0.000 0.000 0.291 177 V C -0.780 175.209 176.094 -0.174 0.000 1.024 177 V CA -0.766 61.442 62.300 -0.154 0.000 0.861 177 V CB 1.524 33.288 31.823 -0.098 0.000 0.985 177 V HN 0.529 nan 8.190 nan 0.000 0.436 178 L N 5.533 126.690 121.223 -0.111 0.000 2.318 178 L HA 0.746 5.086 4.340 -0.000 0.000 0.277 178 L C 0.435 177.140 176.870 -0.275 0.000 1.008 178 L CA 0.341 55.105 54.840 -0.126 0.000 0.846 178 L CB 1.236 43.281 42.059 -0.023 0.000 1.220 178 L HN 1.055 nan 8.230 nan 0.000 0.423 179 T N -1.553 112.739 114.554 -0.438 0.000 2.716 179 T HA 0.697 5.047 4.350 -0.000 0.000 0.286 179 T C 1.049 175.285 174.700 -0.773 0.000 1.052 179 T CA -0.127 61.471 62.100 -0.836 0.000 1.024 179 T CB 1.367 70.004 68.868 -0.385 0.000 1.349 179 T HN 0.229 nan 8.240 nan 0.000 0.525 180 A N 0.388 122.842 122.820 -0.610 0.000 1.902 180 A HA 0.441 4.761 4.320 -0.000 0.000 0.217 180 A C 1.672 179.222 177.584 -0.056 0.000 1.181 180 A CA 1.320 53.311 52.037 -0.076 0.000 0.623 180 A CB -1.467 17.572 19.000 0.065 0.000 0.818 180 A HN 1.331 nan 8.150 nan 0.000 0.443 184 V N 0.923 120.809 119.914 -0.047 0.000 2.612 184 V HA 0.619 4.739 4.120 -0.000 0.000 0.301 184 V C -1.040 175.003 176.094 -0.086 0.000 1.059 184 V CA -0.501 61.745 62.300 -0.089 0.000 0.886 184 V CB 1.692 33.491 31.823 -0.039 0.000 1.007 184 V HN 0.760 nan 8.190 nan 0.000 0.426 185 E N 4.317 124.443 120.200 -0.124 0.000 2.199 185 E HA 0.532 4.882 4.350 -0.000 0.000 0.269 185 E C -0.867 175.663 176.600 -0.116 0.000 0.899 185 E CA -0.957 55.388 56.400 -0.093 0.000 0.772 185 E CB 1.431 31.086 29.700 -0.074 0.000 1.155 185 E HN 0.425 nan 8.360 nan 0.000 0.408 186 R N 4.322 124.779 120.500 -0.071 0.000 2.229 186 R HA 0.584 4.924 4.340 -0.000 0.000 0.332 186 R C -0.581 175.693 176.300 -0.043 0.000 0.989 186 R CA -0.259 55.807 56.100 -0.057 0.000 0.842 186 R CB -0.001 30.294 30.300 -0.009 0.000 1.119 186 R HN 0.643 nan 8.270 nan 0.000 0.456 187 L N 0.000 121.201 121.223 -0.037 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 187 L CB 0.000 42.078 42.059 0.032 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502