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 3e47_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 0.000 174.726 174.700 0.043 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 S N 3.061 118.783 115.700 0.037 0.000 2.707 2 S HA 0.822 5.292 4.470 0.000 0.000 0.303 2 S C -0.368 174.243 174.600 0.019 0.000 1.132 2 S CA -0.815 57.406 58.200 0.035 0.000 1.046 2 S CB 0.444 63.670 63.200 0.044 0.000 1.004 2 S HN 0.753 nan 8.310 nan 0.000 0.483 3 I N 0.737 121.314 120.570 0.011 0.000 2.913 3 I HA 0.809 4.979 4.170 0.000 0.000 0.302 3 I C -1.028 175.088 176.117 -0.001 0.000 1.246 3 I CA -1.258 60.047 61.300 0.010 0.000 1.010 3 I CB 2.280 40.291 38.000 0.019 0.000 1.259 3 I HN 0.713 nan 8.210 nan 0.000 0.434 4 M N 3.220 122.826 119.600 0.010 0.000 2.643 4 M HA 0.901 5.381 4.480 0.000 0.000 0.276 4 M C -2.144 174.189 176.300 0.055 0.000 1.200 4 M CA -0.616 54.698 55.300 0.022 0.000 0.863 4 M CB 2.364 34.974 32.600 0.017 0.000 1.711 4 M HN 0.858 nan 8.290 nan 0.000 0.492 5 A N 1.905 124.774 122.820 0.083 0.000 2.359 5 A HA 0.804 5.124 4.320 0.000 0.000 0.303 5 A C -1.338 176.352 177.584 0.177 0.000 1.066 5 A CA -0.701 51.404 52.037 0.113 0.000 0.730 5 A CB 1.752 20.808 19.000 0.092 0.000 1.211 5 A HN 0.747 nan 8.150 nan 0.000 0.439 6 V N 1.999 122.050 119.914 0.229 0.000 2.487 6 V HA 0.646 4.766 4.120 0.000 0.000 0.298 6 V C 0.395 176.704 176.094 0.359 0.000 1.028 6 V CA -0.347 62.146 62.300 0.323 0.000 0.860 6 V CB 1.803 33.875 31.823 0.414 0.000 0.991 6 V HN 1.042 nan 8.190 nan 0.000 0.427 7 T N 2.548 117.314 114.554 0.354 0.000 2.806 7 T HA 0.767 5.117 4.350 0.000 0.000 0.290 7 T C -0.520 174.426 174.700 0.411 0.000 0.966 7 T CA -0.364 61.933 62.100 0.329 0.000 1.060 7 T CB 0.805 69.785 68.868 0.186 0.000 0.927 7 T HN 0.596 nan 8.240 nan 0.000 0.485 8 F N 0.277 120.299 119.950 0.120 0.000 2.835 8 F HA 0.643 5.170 4.527 0.000 0.000 0.373 8 F C 0.335 176.165 175.800 0.050 0.000 1.209 8 F CA -1.951 56.086 58.000 0.063 0.000 1.082 8 F CB 1.054 40.077 39.000 0.039 0.000 1.472 8 F HN 0.546 nan 8.300 nan 0.000 0.519 9 K N 2.260 122.642 120.400 -0.029 0.000 2.255 9 K HA -0.094 4.226 4.320 0.000 0.000 0.269 9 K C 0.756 177.137 176.600 -0.365 0.000 1.158 9 K CA -0.086 56.120 56.287 -0.134 0.000 1.155 9 K CB 0.207 32.731 32.500 0.039 0.000 0.889 9 K HN 0.636 nan 8.250 nan 0.000 0.440 10 K N 3.628 123.966 120.400 -0.103 0.000 2.846 10 K HA -0.157 4.163 4.320 0.000 0.000 0.213 10 K C 0.149 176.697 176.600 -0.087 0.000 0.892 10 K CA 1.056 57.304 56.287 -0.064 0.000 0.947 10 K CB -0.726 31.753 32.500 -0.036 0.000 0.785 10 K HN 0.814 nan 8.250 nan 0.000 0.464 11 G N -1.325 106.870 108.800 -1.009 0.000 3.324 11 G HA2 0.409 4.369 3.960 0.000 0.000 0.188 11 G HA3 0.409 4.369 3.960 0.000 0.000 0.188 11 G C -0.906 173.872 174.900 -0.204 0.000 1.384 11 G CA 0.106 45.024 45.100 -0.303 0.000 0.841 11 G HN 0.170 nan 8.290 nan 0.000 0.758 12 V N -0.108 119.938 119.914 0.220 0.000 3.147 12 V HA 0.692 4.812 4.120 0.000 0.000 0.299 12 V C -1.706 174.627 176.094 0.399 0.000 1.302 12 V CA -0.796 61.754 62.300 0.417 0.000 1.015 12 V CB 2.141 34.112 31.823 0.246 0.000 1.086 12 V HN 0.521 nan 8.190 nan 0.000 0.437 13 I N 4.866 125.607 120.570 0.284 0.000 2.582 13 I HA 0.516 4.686 4.170 0.000 0.000 0.292 13 I C -1.471 174.692 176.117 0.077 0.000 1.066 13 I CA -0.805 60.561 61.300 0.110 0.000 1.053 13 I CB 2.036 40.040 38.000 0.007 0.000 1.241 13 I HN 0.343 nan 8.210 nan 0.000 0.421 14 L N 4.499 125.731 121.223 0.014 0.000 2.329 14 L HA 0.827 5.167 4.340 0.000 0.000 0.279 14 L C 0.325 177.198 176.870 0.006 0.000 1.014 14 L CA -0.034 54.822 54.840 0.028 0.000 0.814 14 L CB 1.734 43.816 42.059 0.038 0.000 1.257 14 L HN 0.691 nan 8.230 nan 0.000 0.424 15 G N 1.081 109.892 108.800 0.020 0.000 2.563 15 G HA2 0.913 4.873 3.960 0.000 0.000 0.302 15 G HA3 0.913 4.873 3.960 0.000 0.000 0.302 15 G C -1.777 173.131 174.900 0.013 0.000 1.301 15 G CA -0.230 44.873 45.100 0.004 0.000 0.965 15 G HN 0.857 nan 8.290 nan 0.000 0.480 16 A N 0.949 123.775 122.820 0.010 0.000 2.586 16 A HA 0.678 4.998 4.320 0.000 0.000 0.291 16 A C -1.243 176.345 177.584 0.007 0.000 1.062 16 A CA -0.680 51.367 52.037 0.016 0.000 0.666 16 A CB 1.364 20.385 19.000 0.036 0.000 1.281 16 A HN 0.922 nan 8.150 nan 0.000 0.421 17 D N 0.639 121.043 120.400 0.008 0.000 2.255 17 D HA 0.607 5.247 4.640 0.000 0.000 0.249 17 D C 0.898 177.202 176.300 0.005 0.000 1.078 17 D CA 0.281 54.280 54.000 -0.001 0.000 0.896 17 D CB 1.575 42.374 40.800 -0.000 0.000 1.194 17 D HN 0.904 nan 8.370 nan 0.000 0.429 18 L N -0.353 120.786 121.223 -0.141 0.000 2.047 18 L HA -0.169 4.171 4.340 0.000 0.000 0.499 18 L C 0.499 177.304 176.870 -0.108 0.000 0.951 18 L CA 0.519 55.256 54.840 -0.173 0.000 3.296 18 L CB -1.128 40.677 42.059 -0.422 0.000 0.773 18 L HN 0.876 nan 8.230 nan 0.000 0.799 19 R N 0.673 121.167 120.500 -0.011 0.000 8.268 19 R HA 0.139 4.479 4.340 0.000 0.000 0.243 19 R C -1.419 174.872 176.300 -0.015 0.000 0.833 19 R CA 0.610 56.696 56.100 -0.024 0.000 2.008 19 R CB -0.357 29.924 30.300 -0.032 0.000 1.137 19 R HN 0.437 nan 8.270 nan 0.000 0.986 20 T N 0.971 115.508 114.554 -0.027 0.000 2.841 20 T HA 0.762 5.112 4.350 0.000 0.000 0.283 20 T C -0.346 174.334 174.700 -0.034 0.000 1.000 20 T CA -0.249 61.843 62.100 -0.013 0.000 0.977 20 T CB 1.991 70.859 68.868 0.000 0.000 0.979 20 T HN 0.670 nan 8.240 nan 0.000 0.446 21 T N -1.050 113.499 114.554 -0.009 0.000 2.909 21 T HA 0.704 5.054 4.350 0.000 0.000 0.299 21 T C -0.300 174.425 174.700 0.041 0.000 1.073 21 T CA -0.978 61.118 62.100 -0.006 0.000 0.999 21 T CB 1.638 70.503 68.868 -0.005 0.000 1.098 21 T HN 0.888 nan 8.240 nan 0.000 0.477 22 T N -0.384 114.221 114.554 0.086 0.000 2.963 22 T HA 0.690 5.040 4.350 0.000 0.000 0.343 22 T C 0.952 175.720 174.700 0.114 0.000 1.146 22 T CA 0.083 62.243 62.100 0.100 0.000 1.016 22 T CB 0.205 69.147 68.868 0.124 0.000 1.046 22 T HN 1.855 nan 8.240 nan 0.000 0.496 23 G N 2.793 111.641 108.800 0.079 0.000 2.520 23 G HA2 0.026 3.986 3.960 0.000 0.000 0.248 23 G HA3 0.026 3.986 3.960 0.000 0.000 0.248 23 G C 0.785 175.732 174.900 0.078 0.000 1.161 23 G CA -0.147 44.999 45.100 0.076 0.000 0.946 23 G HN 1.601 nan 8.290 nan 0.000 0.565 24 A N -0.886 121.989 122.820 0.092 0.000 2.308 24 A HA 0.588 4.908 4.320 0.000 0.000 0.217 24 A C 0.584 178.232 177.584 0.107 0.000 1.216 24 A CA 1.087 53.171 52.037 0.078 0.000 0.864 24 A CB -0.042 18.999 19.000 0.067 0.000 0.902 24 A HN 1.570 nan 8.150 nan 0.000 0.499 25 Y N 0.650 120.956 120.300 0.011 0.000 2.336 25 Y HA 0.504 5.054 4.550 0.000 0.000 0.335 25 Y C -0.096 175.810 175.900 0.010 0.000 1.046 25 Y CA -1.379 56.726 58.100 0.008 0.000 1.198 25 Y CB 0.377 38.842 38.460 0.008 0.000 1.182 25 Y HN 0.150 nan 8.280 nan 0.000 0.502 26 I N 7.858 128.012 120.570 -0.694 0.000 2.329 26 I HA 0.138 4.308 4.170 0.000 0.000 0.295 26 I C 1.121 176.739 176.117 -0.831 0.000 1.109 26 I CA 0.131 61.106 61.300 -0.542 0.000 1.297 26 I CB 0.621 38.414 38.000 -0.345 0.000 1.433 26 I HN 0.910 nan 8.210 nan 0.000 0.509 27 A N 5.432 127.998 122.820 -0.425 0.000 1.898 27 A HA -0.126 4.194 4.320 0.000 0.000 0.216 27 A C 0.968 178.495 177.584 -0.094 0.000 1.181 27 A CA 1.427 53.377 52.037 -0.146 0.000 0.620 27 A CB -0.203 18.829 19.000 0.053 0.000 0.819 27 A HN 0.706 nan 8.150 nan 0.000 0.442 28 N N -1.786 116.856 118.700 -0.097 0.000 2.369 28 N HA 0.345 5.085 4.740 0.000 0.000 0.287 28 N C 0.048 175.519 175.510 -0.066 0.000 1.067 28 N CA -0.508 52.509 53.050 -0.055 0.000 0.888 28 N CB 1.195 39.675 38.487 -0.013 0.000 1.616 28 N HN 0.228 nan 8.380 nan 0.000 0.482 29 R N 1.312 121.777 120.500 -0.058 0.000 2.472 29 R HA 0.250 4.590 4.340 0.000 0.000 0.279 29 R C -0.044 176.239 176.300 -0.029 0.000 0.953 29 R CA 0.121 56.189 56.100 -0.052 0.000 1.088 29 R CB -0.074 30.187 30.300 -0.064 0.000 1.197 29 R HN 0.238 nan 8.270 nan 0.000 0.536 30 V N -1.836 118.068 119.914 -0.016 0.000 2.841 30 V HA 0.319 4.439 4.120 0.000 0.000 0.363 30 V C -0.201 175.898 176.094 0.009 0.000 1.330 30 V CA -0.672 61.626 62.300 -0.003 0.000 1.207 30 V CB 0.370 32.193 31.823 -0.000 0.000 1.318 30 V HN 0.026 nan 8.190 nan 0.000 0.603 31 T N 1.856 116.415 114.554 0.008 0.000 2.900 31 T HA 0.256 4.606 4.350 0.000 0.000 0.307 31 T C -0.261 174.460 174.700 0.034 0.000 1.065 31 T CA 0.745 62.858 62.100 0.021 0.000 1.105 31 T CB 1.113 69.993 68.868 0.019 0.000 0.979 31 T HN 0.648 nan 8.240 nan 0.000 0.544 32 D N 0.911 121.340 120.400 0.049 0.000 2.464 32 D HA 0.238 4.878 4.640 0.000 0.000 0.243 32 D C 0.507 176.855 176.300 0.081 0.000 1.104 32 D CA -0.603 53.439 54.000 0.071 0.000 0.883 32 D CB 0.652 41.504 40.800 0.087 0.000 1.050 32 D HN 0.358 nan 8.370 nan 0.000 0.524 33 K N 2.333 122.780 120.400 0.078 0.000 2.444 33 K HA 0.178 4.498 4.320 0.000 0.000 0.193 33 K C 0.331 176.999 176.600 0.113 0.000 1.024 33 K CA 0.176 56.511 56.287 0.080 0.000 1.077 33 K CB 0.481 33.017 32.500 0.059 0.000 0.833 33 K HN 0.351 nan 8.250 nan 0.000 0.517 34 L N 1.967 123.285 121.223 0.158 0.000 2.255 34 L HA 0.203 4.543 4.340 0.000 0.000 0.289 34 L C -0.318 176.743 176.870 0.319 0.000 1.046 34 L CA -0.341 54.655 54.840 0.260 0.000 0.816 34 L CB 1.230 43.456 42.059 0.278 0.000 1.197 34 L HN -0.078 nan 8.230 nan 0.000 0.427 35 T N 2.901 117.600 114.554 0.242 0.000 2.823 35 T HA 0.359 4.709 4.350 0.000 0.000 0.279 35 T C -0.088 174.514 174.700 -0.164 0.000 0.998 35 T CA -0.619 61.518 62.100 0.063 0.000 0.994 35 T CB 1.982 70.892 68.868 0.071 0.000 0.960 35 T HN 0.415 nan 8.240 nan 0.000 0.448 36 R N 2.374 122.488 120.500 -0.643 0.000 2.254 36 R HA 0.406 4.746 4.340 0.000 0.000 0.318 36 R C 0.732 176.762 176.300 -0.450 0.000 1.031 36 R CA -0.211 55.198 56.100 -1.152 0.000 0.905 36 R CB 0.684 30.062 30.300 -1.536 0.000 1.050 36 R HN 0.597 nan 8.270 nan 0.000 0.456 37 V N 0.298 120.059 119.914 -0.256 0.000 3.605 37 V HA 0.341 4.461 4.120 0.000 0.000 0.284 37 V C -0.223 175.907 176.094 0.059 0.000 1.386 37 V CA 0.108 62.387 62.300 -0.034 0.000 1.053 37 V CB -0.254 31.628 31.823 0.098 0.000 0.857 37 V HN 0.823 nan 8.190 nan 0.000 0.436 38 H N -1.077 117.912 119.070 -0.136 0.000 2.950 38 H HA 0.333 4.889 4.556 0.000 0.000 0.307 38 H C 0.231 175.567 175.328 0.013 0.000 1.403 38 H CA -0.064 55.964 56.048 -0.032 0.000 1.145 38 H CB 1.282 31.067 29.762 0.038 0.000 1.844 38 H HN -0.091 nan 8.280 nan 0.000 0.515 39 D N 0.980 121.154 120.400 -0.378 0.000 2.133 39 D HA -0.143 4.497 4.640 0.000 0.000 0.192 39 D C 0.174 176.626 176.300 0.253 0.000 1.001 39 D CA 1.576 55.527 54.000 -0.081 0.000 0.844 39 D CB 0.282 40.971 40.800 -0.185 0.000 0.944 39 D HN 0.327 nan 8.370 nan 0.000 0.447 40 K N -0.155 120.426 120.400 0.303 0.000 2.758 40 K HA 0.306 4.626 4.320 0.000 0.000 0.208 40 K C -0.396 176.495 176.600 0.485 0.000 1.091 40 K CA -0.081 56.463 56.287 0.429 0.000 1.059 40 K CB 1.460 34.172 32.500 0.354 0.000 0.801 40 K HN 0.032 nan 8.250 nan 0.000 0.470 41 I N 0.896 121.776 120.570 0.517 0.000 2.468 41 I HA 0.338 4.508 4.170 0.000 0.000 0.285 41 I C -1.059 175.311 176.117 0.422 0.000 1.039 41 I CA -0.584 60.975 61.300 0.432 0.000 1.074 41 I CB 0.971 39.143 38.000 0.286 0.000 1.228 41 I HN 0.037 nan 8.210 nan 0.000 0.436 42 W N 5.720 127.118 121.300 0.162 0.000 3.021 42 W HA 0.705 5.365 4.660 0.000 0.000 0.337 42 W C -0.222 176.360 176.519 0.105 0.000 1.171 42 W CA -0.528 56.901 57.345 0.140 0.000 1.060 42 W CB 1.381 30.909 29.460 0.113 0.000 1.472 42 W HN 0.642 nan 8.180 nan 0.000 0.594 43 C N -0.795 118.693 119.300 0.312 0.000 3.173 43 C HA 0.832 5.292 4.460 0.000 0.000 0.310 43 C C -0.830 174.232 174.990 0.119 0.000 1.306 43 C CA -1.095 57.991 59.018 0.113 0.000 1.426 43 C CB 0.719 28.408 27.740 -0.084 0.000 1.800 43 C HN 0.649 nan 8.230 nan 0.000 0.470 44 C N 2.384 121.708 119.300 0.040 0.000 2.303 44 C HA 0.704 5.164 4.460 0.000 0.000 0.326 44 C C 0.423 175.420 174.990 0.012 0.000 1.285 44 C CA -0.297 58.750 59.018 0.048 0.000 1.675 44 C CB -0.033 27.729 27.740 0.037 0.000 2.289 44 C HN 0.927 nan 8.230 nan 0.000 0.512 45 R N 2.214 122.737 120.500 0.039 0.000 2.346 45 R HA 0.624 4.964 4.340 0.000 0.000 0.311 45 R C -0.262 176.059 176.300 0.034 0.000 0.983 45 R CA 0.103 56.225 56.100 0.037 0.000 0.880 45 R CB 1.522 31.859 30.300 0.061 0.000 1.100 45 R HN 0.892 nan 8.270 nan 0.000 0.453 46 S N 0.832 116.549 115.700 0.029 0.000 2.548 46 S HA 0.847 5.317 4.470 0.000 0.000 0.276 46 S C 0.148 174.768 174.600 0.034 0.000 1.129 46 S CA -0.073 58.145 58.200 0.030 0.000 0.931 46 S CB 2.391 65.605 63.200 0.023 0.000 1.068 46 S HN 0.942 nan 8.310 nan 0.000 0.480 47 G N 1.685 110.506 108.800 0.034 0.000 2.545 47 G HA2 0.015 3.975 3.960 0.000 0.000 0.211 47 G HA3 0.015 3.975 3.960 0.000 0.000 0.211 47 G C -0.093 174.829 174.900 0.036 0.000 1.167 47 G CA -0.233 44.888 45.100 0.035 0.000 1.151 47 G HN 1.901 nan 8.290 nan 0.000 0.581 48 S N 1.426 117.148 115.700 0.038 0.000 2.481 48 S HA 0.561 5.031 4.470 0.000 0.000 0.276 48 S C 1.654 176.279 174.600 0.042 0.000 1.247 48 S CA 0.679 58.901 58.200 0.037 0.000 1.053 48 S CB 0.877 64.098 63.200 0.035 0.000 0.925 48 S HN 2.016 nan 8.310 nan 0.000 0.491 49 A N 6.104 128.948 122.820 0.039 0.000 1.865 49 A HA 0.060 4.380 4.320 0.000 0.000 0.217 49 A C 2.447 180.056 177.584 0.042 0.000 1.191 49 A CA 1.894 53.956 52.037 0.042 0.000 0.623 49 A CB -1.556 17.467 19.000 0.037 0.000 0.826 49 A HN 1.276 nan 8.150 nan 0.000 0.444 50 A N -0.089 122.752 122.820 0.036 0.000 1.892 50 A HA -0.258 4.062 4.320 0.000 0.000 0.218 50 A C 1.848 179.454 177.584 0.037 0.000 1.188 50 A CA 2.173 54.230 52.037 0.033 0.000 0.631 50 A CB -0.755 18.261 19.000 0.027 0.000 0.822 50 A HN 0.504 nan 8.150 nan 0.000 0.447 51 D N -0.581 119.843 120.400 0.040 0.000 2.077 51 D HA -0.136 4.504 4.640 0.000 0.000 0.193 51 D C 2.460 178.800 176.300 0.065 0.000 0.989 51 D CA 2.589 56.617 54.000 0.046 0.000 0.831 51 D CB -0.934 39.893 40.800 0.045 0.000 0.979 51 D HN 0.606 nan 8.370 nan 0.000 0.449 52 T N -0.797 113.802 114.554 0.075 0.000 2.699 52 T HA -0.232 4.118 4.350 0.000 0.000 0.268 52 T C 1.949 176.716 174.700 0.111 0.000 1.036 52 T CA 1.468 63.631 62.100 0.106 0.000 1.147 52 T CB -0.492 68.431 68.868 0.092 0.000 0.862 52 T HN 0.165 nan 8.240 nan 0.000 0.446 53 Q N 1.025 120.871 119.800 0.078 0.000 2.030 53 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 53 Q C 2.903 178.937 176.000 0.057 0.000 0.986 53 Q CA 1.742 57.584 55.803 0.066 0.000 0.843 53 Q CB -0.578 28.188 28.738 0.047 0.000 0.904 53 Q HN 0.757 nan 8.270 nan 0.000 0.420 54 A N 1.065 123.913 122.820 0.046 0.000 1.883 54 A HA -0.197 4.123 4.320 0.000 0.000 0.217 54 A C 2.026 179.630 177.584 0.033 0.000 1.186 54 A CA 1.264 53.318 52.037 0.029 0.000 0.624 54 A CB -0.726 18.287 19.000 0.022 0.000 0.822 54 A HN 0.319 nan 8.150 nan 0.000 0.444 55 I N -0.273 120.334 120.570 0.062 0.000 2.163 55 I HA -0.320 3.850 4.170 0.000 0.000 0.243 55 I C 3.023 179.151 176.117 0.018 0.000 1.085 55 I CA 1.474 62.814 61.300 0.066 0.000 1.347 55 I CB -1.052 37.048 38.000 0.167 0.000 1.044 55 I HN 0.404 nan 8.210 nan 0.000 0.408 56 A N 0.925 123.815 122.820 0.117 0.000 1.865 56 A HA -0.260 4.060 4.320 0.000 0.000 0.217 56 A C 1.971 179.558 177.584 0.005 0.000 1.191 56 A CA 2.242 54.344 52.037 0.109 0.000 0.623 56 A CB -0.805 18.306 19.000 0.186 0.000 0.826 56 A HN 0.352 nan 8.150 nan 0.000 0.444 57 D N -0.021 120.394 120.400 0.024 0.000 2.149 57 D HA -0.176 4.464 4.640 0.000 0.000 0.194 57 D C 1.749 178.065 176.300 0.026 0.000 1.001 57 D CA 1.458 55.468 54.000 0.017 0.000 0.849 57 D CB -0.372 40.434 40.800 0.010 0.000 0.939 57 D HN 0.551 nan 8.370 nan 0.000 0.449 58 I N -0.054 120.523 120.570 0.011 0.000 2.315 58 I HA -0.192 3.978 4.170 0.000 0.000 0.248 58 I C 2.302 178.502 176.117 0.138 0.000 1.117 58 I CA 0.399 61.738 61.300 0.065 0.000 1.404 58 I CB -0.013 38.013 38.000 0.044 0.000 1.071 58 I HN -0.088 nan 8.210 nan 0.000 0.419 59 V N 0.505 120.369 119.914 -0.084 0.000 2.307 59 V HA -0.323 3.797 4.120 0.000 0.000 0.245 59 V C 2.486 178.546 176.094 -0.058 0.000 1.045 59 V CA 2.047 64.219 62.300 -0.215 0.000 1.024 59 V CB -0.715 30.625 31.823 -0.804 0.000 0.651 59 V HN 0.501 nan 8.190 nan 0.000 0.449 60 Q N -0.676 119.104 119.800 -0.033 0.000 2.112 60 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 60 Q C 2.231 178.258 176.000 0.044 0.000 0.987 60 Q CA 2.667 58.477 55.803 0.013 0.000 0.858 60 Q CB -0.422 28.324 28.738 0.014 0.000 0.905 60 Q HN 0.794 nan 8.270 nan 0.000 0.420 61 Y N 0.075 120.350 120.300 -0.042 0.000 2.097 61 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 61 Y C 2.166 178.020 175.900 -0.077 0.000 1.152 61 Y CA 2.241 60.297 58.100 -0.073 0.000 1.136 61 Y CB -0.592 37.793 38.460 -0.125 0.000 0.975 61 Y HN 0.267 nan 8.280 nan 0.000 0.498 62 H N 0.335 119.288 119.070 -0.194 0.000 2.352 62 H HA -0.141 4.415 4.556 0.000 0.000 0.299 62 H C 2.299 177.519 175.328 -0.181 0.000 1.097 62 H CA 2.138 58.030 56.048 -0.261 0.000 1.311 62 H CB -0.256 29.471 29.762 -0.058 0.000 1.377 62 H HN 0.415 nan 8.280 nan 0.000 0.504 63 L N 0.356 121.567 121.223 -0.019 0.000 2.156 63 L HA -0.123 4.217 4.340 0.000 0.000 0.208 63 L C 2.562 179.427 176.870 -0.008 0.000 1.095 63 L CA 1.142 55.947 54.840 -0.060 0.000 0.770 63 L CB -0.352 41.616 42.059 -0.152 0.000 0.914 63 L HN 0.280 nan 8.230 nan 0.000 0.439 64 E N 0.839 121.019 120.200 -0.033 0.000 2.150 64 E HA -0.255 4.095 4.350 0.000 0.000 0.193 64 E C 2.187 178.740 176.600 -0.079 0.000 0.985 64 E CA 1.001 57.394 56.400 -0.012 0.000 0.814 64 E CB 0.017 29.696 29.700 -0.035 0.000 0.752 64 E HN 0.315 nan 8.360 nan 0.000 0.466 65 L N -0.013 121.090 121.223 -0.200 0.000 2.131 65 L HA -0.035 4.305 4.340 0.000 0.000 0.206 65 L C 2.140 178.944 176.870 -0.110 0.000 1.087 65 L CA 1.476 56.185 54.840 -0.218 0.000 0.767 65 L CB -0.663 41.165 42.059 -0.386 0.000 0.917 65 L HN 0.269 nan 8.230 nan 0.000 0.441 66 Y N -0.061 120.179 120.300 -0.101 0.000 2.165 66 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 66 Y C 2.340 178.234 175.900 -0.009 0.000 1.155 66 Y CA 2.433 60.565 58.100 0.052 0.000 1.164 66 Y CB -0.490 38.015 38.460 0.076 0.000 0.978 66 Y HN 0.177 nan 8.280 nan 0.000 0.513 67 T N -0.574 114.074 114.554 0.157 0.000 2.708 67 T HA -0.198 4.152 4.350 0.000 0.000 0.266 67 T C 2.057 176.718 174.700 -0.066 0.000 1.037 67 T CA 1.764 63.922 62.100 0.097 0.000 1.146 67 T CB -0.502 68.471 68.868 0.176 0.000 0.865 67 T HN 0.348 nan 8.240 nan 0.000 0.435 68 S N 1.334 116.968 115.700 -0.110 0.000 2.400 68 S HA -0.146 4.324 4.470 0.000 0.000 0.232 68 S C 2.184 176.619 174.600 -0.275 0.000 1.025 68 S CA 1.182 59.291 58.200 -0.153 0.000 0.993 68 S CB -0.259 62.855 63.200 -0.142 0.000 0.808 68 S HN 0.595 nan 8.310 nan 0.000 0.478 69 Q N -1.259 118.236 119.800 -0.507 0.000 2.226 69 Q HA 0.145 4.485 4.340 0.000 0.000 0.199 69 Q C -0.126 175.332 176.000 -0.903 0.000 0.945 69 Q CA 0.640 55.924 55.803 -0.864 0.000 0.861 69 Q CB 0.225 28.063 28.738 -1.501 0.000 0.953 69 Q HN 0.584 nan 8.270 nan 0.000 0.490 73 T N 3.148 117.829 114.554 0.211 0.000 2.891 73 T HA 0.348 4.698 4.350 0.000 0.000 0.296 73 T C -1.808 173.035 174.700 0.238 0.000 1.025 73 T CA 0.396 62.639 62.100 0.239 0.000 1.149 73 T CB 0.655 69.662 68.868 0.231 0.000 1.007 73 T HN 0.482 nan 8.240 nan 0.000 0.528 74 P HA 0.302 nan 4.420 nan 0.000 0.284 74 P C -0.447 176.787 177.300 -0.111 0.000 1.258 74 P CA -0.734 62.279 63.100 -0.144 0.000 0.824 74 P CB 0.988 32.322 31.700 -0.611 0.000 1.038 75 S N 0.638 116.268 115.700 -0.118 0.000 2.592 75 S HA 0.105 4.575 4.470 0.000 0.000 0.271 75 S C 1.252 175.807 174.600 -0.074 0.000 1.326 75 S CA -0.091 58.075 58.200 -0.057 0.000 1.024 75 S CB -0.150 63.025 63.200 -0.042 0.000 0.921 75 S HN 0.447 nan 8.310 nan 0.000 0.527 76 T N 1.013 115.574 114.554 0.011 0.000 2.881 76 T HA -0.100 4.250 4.350 0.000 0.000 0.270 76 T C 1.562 176.209 174.700 -0.089 0.000 1.068 76 T CA 1.607 63.740 62.100 0.056 0.000 1.131 76 T CB -0.408 68.582 68.868 0.203 0.000 0.871 76 T HN 0.831 nan 8.240 nan 0.000 0.479 77 E N 0.380 120.508 120.200 -0.120 0.000 2.106 77 E HA -0.130 4.220 4.350 0.000 0.000 0.192 77 E C 2.021 178.411 176.600 -0.350 0.000 0.984 77 E CA 1.098 57.277 56.400 -0.367 0.000 0.806 77 E CB 0.027 29.657 29.700 -0.118 0.000 0.750 77 E HN 0.363 nan 8.360 nan 0.000 0.458 78 T N 0.406 114.810 114.554 -0.250 0.000 2.857 78 T HA -0.054 4.296 4.350 0.000 0.000 0.266 78 T C 1.782 176.327 174.700 -0.258 0.000 1.048 78 T CA 1.026 62.960 62.100 -0.277 0.000 1.139 78 T CB -0.169 68.466 68.868 -0.389 0.000 0.874 78 T HN 0.300 nan 8.240 nan 0.000 0.455 79 A N 1.652 124.347 122.820 -0.209 0.000 1.865 79 A HA 0.064 4.384 4.320 0.000 0.000 0.217 79 A C 2.640 180.237 177.584 0.021 0.000 1.191 79 A CA 1.978 53.964 52.037 -0.085 0.000 0.623 79 A CB -1.199 17.814 19.000 0.021 0.000 0.826 79 A HN 0.503 nan 8.150 nan 0.000 0.444 80 A N -1.036 121.719 122.820 -0.108 0.000 1.972 80 A HA -0.097 4.223 4.320 0.000 0.000 0.219 80 A C 2.454 179.979 177.584 -0.099 0.000 1.169 80 A CA 2.175 54.135 52.037 -0.128 0.000 0.635 80 A CB -0.883 17.764 19.000 -0.588 0.000 0.810 80 A HN 0.556 nan 8.150 nan 0.000 0.446 81 S N -0.724 114.867 115.700 -0.183 0.000 2.356 81 S HA -0.124 4.346 4.470 0.000 0.000 0.223 81 S C 1.920 176.459 174.600 -0.101 0.000 1.032 81 S CA 1.589 59.701 58.200 -0.147 0.000 1.005 81 S CB -0.455 62.642 63.200 -0.172 0.000 0.867 81 S HN 0.303 nan 8.310 nan 0.000 0.449 82 V N 1.158 120.993 119.914 -0.131 0.000 2.343 82 V HA -0.125 3.995 4.120 0.000 0.000 0.247 82 V C 2.090 178.105 176.094 -0.130 0.000 1.051 82 V CA 1.940 64.129 62.300 -0.185 0.000 1.036 82 V CB -0.849 30.811 31.823 -0.271 0.000 0.654 82 V HN 0.482 nan 8.190 nan 0.000 0.451 83 F N 0.818 120.719 119.950 -0.083 0.000 2.095 83 F HA -0.195 4.332 4.527 0.000 0.000 0.298 83 F C 2.531 178.318 175.800 -0.023 0.000 1.104 83 F CA 2.198 60.175 58.000 -0.037 0.000 1.232 83 F CB -0.480 38.505 39.000 -0.025 0.000 0.987 83 F HN 0.061 nan 8.300 nan 0.000 0.475 84 K N 0.865 121.363 120.400 0.164 0.000 2.057 84 K HA -0.236 4.084 4.320 0.000 0.000 0.207 84 K C 1.964 178.618 176.600 0.090 0.000 1.049 84 K CA 1.828 58.171 56.287 0.093 0.000 0.931 84 K CB -0.461 32.041 32.500 0.003 0.000 0.714 84 K HN 0.170 nan 8.250 nan 0.000 0.440 85 E N 1.004 121.224 120.200 0.033 0.000 2.085 85 E HA -0.118 4.232 4.350 0.000 0.000 0.194 85 E C 2.177 178.813 176.600 0.059 0.000 0.994 85 E CA 1.424 57.846 56.400 0.035 0.000 0.801 85 E CB -0.259 29.416 29.700 -0.043 0.000 0.743 85 E HN 0.379 nan 8.360 nan 0.000 0.453 86 L N -0.762 120.479 121.223 0.029 0.000 2.027 86 L HA -0.211 4.129 4.340 0.000 0.000 0.206 86 L C 2.606 179.519 176.870 0.071 0.000 1.074 86 L CA 1.173 56.033 54.840 0.033 0.000 0.745 86 L CB -0.518 41.547 42.059 0.010 0.000 0.898 86 L HN 0.276 nan 8.230 nan 0.000 0.433 87 C N -1.307 118.062 119.300 0.115 0.000 2.425 87 C HA -0.215 4.245 4.460 0.000 0.000 0.277 87 C C 2.730 177.795 174.990 0.124 0.000 1.280 87 C CA 0.588 59.680 59.018 0.123 0.000 1.744 87 C CB -0.786 27.045 27.740 0.152 0.000 1.989 87 C HN 0.521 nan 8.230 nan 0.000 0.491 88 Y N 1.640 121.953 120.300 0.022 0.000 2.206 88 Y HA -0.067 4.483 4.550 0.000 0.000 0.292 88 Y C 2.445 178.349 175.900 0.007 0.000 1.123 88 Y CA 1.742 59.849 58.100 0.011 0.000 1.142 88 Y CB -0.218 38.242 38.460 0.001 0.000 1.006 88 Y HN 0.119 nan 8.280 nan 0.000 0.518 89 E N 0.560 120.750 120.200 -0.015 0.000 2.204 89 E HA -0.138 4.213 4.350 0.000 0.000 0.195 89 E C 0.527 177.058 176.600 -0.115 0.000 0.990 89 E CA 1.156 57.497 56.400 -0.098 0.000 0.821 89 E CB -0.179 29.533 29.700 0.020 0.000 0.750 89 E HN 0.441 nan 8.360 nan 0.000 0.477 90 N N 0.032 118.693 118.700 -0.066 0.000 2.401 90 N HA 0.015 4.755 4.740 0.000 0.000 0.264 90 N C 0.623 176.105 175.510 -0.047 0.000 1.238 90 N CA 0.044 53.066 53.050 -0.048 0.000 0.889 90 N CB 0.602 39.082 38.487 -0.011 0.000 1.196 90 N HN 0.253 nan 8.380 nan 0.000 0.511 91 K N -0.451 119.897 120.400 -0.087 0.000 2.152 91 K HA -0.076 4.244 4.320 0.000 0.000 0.206 91 K C 0.258 176.834 176.600 -0.041 0.000 1.048 91 K CA 0.829 57.082 56.287 -0.057 0.000 0.933 91 K CB 0.081 32.525 32.500 -0.093 0.000 0.721 91 K HN -0.095 nan 8.250 nan 0.000 0.447 95 L N 0.537 121.765 121.223 0.009 0.000 2.371 95 L HA 0.620 4.961 4.340 0.000 0.000 0.262 95 L C -0.376 176.510 176.870 0.026 0.000 1.006 95 L CA -0.407 54.446 54.840 0.023 0.000 0.818 95 L CB 2.509 44.588 42.059 0.033 0.000 1.354 95 L HN -0.168 nan 8.230 nan 0.000 0.415 96 T N 1.748 116.322 114.554 0.033 0.000 3.209 96 T HA 0.662 5.012 4.350 0.000 0.000 0.366 96 T C -0.755 173.969 174.700 0.041 0.000 1.293 96 T CA -0.447 61.673 62.100 0.033 0.000 1.417 96 T CB 1.022 69.907 68.868 0.027 0.000 1.013 96 T HN 0.628 nan 8.240 nan 0.000 0.572 97 A N 1.429 124.278 122.820 0.049 0.000 2.459 97 A HA 0.859 5.179 4.320 0.000 0.000 0.296 97 A C -0.108 177.506 177.584 0.050 0.000 1.039 97 A CA -0.860 51.210 52.037 0.055 0.000 0.698 97 A CB 1.519 20.565 19.000 0.077 0.000 1.261 97 A HN 0.730 nan 8.150 nan 0.000 0.405 98 G N 2.022 110.844 108.800 0.036 0.000 2.502 98 G HA2 0.573 4.533 3.960 0.000 0.000 0.311 98 G HA3 0.573 4.533 3.960 0.000 0.000 0.311 98 G C -0.729 174.169 174.900 -0.004 0.000 1.270 98 G CA -0.289 44.826 45.100 0.024 0.000 0.948 98 G HN 0.507 nan 8.290 nan 0.000 0.487 99 I N 2.795 123.340 120.570 -0.041 0.000 2.474 99 I HA 0.453 4.623 4.170 0.000 0.000 0.294 99 I C -0.234 175.798 176.117 -0.142 0.000 1.005 99 I CA -1.048 60.166 61.300 -0.142 0.000 1.113 99 I CB 1.981 39.770 38.000 -0.351 0.000 1.289 99 I HN 0.314 nan 8.210 nan 0.000 0.436 100 I N 5.708 126.202 120.570 -0.127 0.000 2.355 100 I HA 0.358 4.528 4.170 0.000 0.000 0.288 100 I C -0.371 175.696 176.117 -0.083 0.000 0.999 100 I CA -0.798 60.463 61.300 -0.065 0.000 1.163 100 I CB 1.889 39.880 38.000 -0.015 0.000 1.316 100 I HN 0.137 nan 8.210 nan 0.000 0.454 101 V N 5.606 125.494 119.914 -0.045 0.000 2.427 101 V HA 0.748 4.868 4.120 0.000 0.000 0.286 101 V C 0.219 176.409 176.094 0.160 0.000 1.034 101 V CA -0.440 61.868 62.300 0.013 0.000 0.893 101 V CB 1.441 33.263 31.823 -0.002 0.000 0.982 101 V HN 0.833 nan 8.190 nan 0.000 0.452 102 A N 3.550 126.487 122.820 0.194 0.000 2.381 102 A HA 0.936 5.256 4.320 0.000 0.000 0.299 102 A C -0.099 177.644 177.584 0.265 0.000 1.049 102 A CA -0.014 52.150 52.037 0.212 0.000 0.715 102 A CB 1.720 20.825 19.000 0.175 0.000 1.222 102 A HN 1.146 nan 8.150 nan 0.000 0.428 103 G N -0.222 108.729 108.800 0.251 0.000 2.694 103 G HA2 0.560 4.520 3.960 0.000 0.000 0.290 103 G HA3 0.560 4.520 3.960 0.000 0.000 0.290 103 G C -1.946 173.100 174.900 0.244 0.000 1.386 103 G CA -0.527 44.737 45.100 0.273 0.000 0.872 103 G HN 0.953 nan 8.290 nan 0.000 0.475 104 Y N 0.932 121.320 120.300 0.147 0.000 2.326 104 Y HA 0.522 5.072 4.550 0.000 0.000 0.331 104 Y C 0.078 176.036 175.900 0.097 0.000 0.962 104 Y CA -0.572 57.585 58.100 0.096 0.000 1.167 104 Y CB 1.978 40.480 38.460 0.070 0.000 1.148 104 Y HN 0.707 nan 8.280 nan 0.000 0.463 105 D N 1.529 121.589 120.400 -0.566 0.000 3.132 105 D HA 0.143 4.783 4.640 0.000 0.000 0.233 105 D C 0.451 176.317 176.300 -0.724 0.000 1.216 105 D CA 0.701 54.471 54.000 -0.383 0.000 1.227 105 D CB 0.411 41.095 40.800 -0.193 0.000 0.930 105 D HN 0.658 nan 8.370 nan 0.000 0.202 106 N N 0.429 119.055 118.700 -0.124 0.000 2.696 106 N HA -0.352 4.388 4.740 0.000 0.000 0.241 106 N C 0.470 175.880 175.510 -0.166 0.000 1.107 106 N CA 1.675 54.658 53.050 -0.112 0.000 0.932 106 N CB -0.559 37.884 38.487 -0.073 0.000 1.163 106 N HN 0.534 nan 8.380 nan 0.000 0.595 107 K N -1.260 118.957 120.400 -0.305 0.000 2.147 107 K HA -0.222 4.098 4.320 0.000 0.000 0.295 107 K C 0.329 176.733 176.600 -0.327 0.000 1.670 107 K CA 1.726 57.809 56.287 -0.340 0.000 0.554 107 K CB -1.550 30.881 32.500 -0.115 0.000 0.875 107 K HN 0.292 nan 8.250 nan 0.000 0.734 108 G N 1.112 109.865 108.800 -0.078 0.000 2.367 108 G HA2 0.532 4.492 3.960 0.000 0.000 0.314 108 G HA3 0.532 4.492 3.960 0.000 0.000 0.314 108 G C -1.106 173.798 174.900 0.007 0.000 1.130 108 G CA -0.259 44.858 45.100 0.027 0.000 0.864 108 G HN 0.436 nan 8.290 nan 0.000 0.486 109 E N -0.105 120.117 120.200 0.037 0.000 2.367 109 E HA 0.528 4.878 4.350 0.000 0.000 0.273 109 E C -1.427 175.159 176.600 -0.023 0.000 0.903 109 E CA -0.763 55.621 56.400 -0.027 0.000 0.764 109 E CB 3.176 32.876 29.700 0.001 0.000 1.252 109 E HN 0.247 nan 8.360 nan 0.000 0.446 110 V N 2.674 122.471 119.914 -0.195 0.000 2.577 110 V HA 0.387 4.507 4.120 0.000 0.000 0.303 110 V C -1.638 174.255 176.094 -0.335 0.000 1.042 110 V CA -0.712 61.511 62.300 -0.128 0.000 0.872 110 V CB 1.125 32.925 31.823 -0.040 0.000 0.998 110 V HN 0.566 nan 8.190 nan 0.000 0.423 111 Y N 1.801 122.105 120.300 0.007 0.000 2.376 111 Y HA 0.626 5.176 4.550 0.000 0.000 0.340 111 Y C 0.412 176.300 175.900 -0.020 0.000 0.965 111 Y CA -0.589 57.508 58.100 -0.005 0.000 1.078 111 Y CB 2.350 40.803 38.460 -0.011 0.000 1.193 111 Y HN 0.508 nan 8.280 nan 0.000 0.452 112 T N 4.743 119.382 114.554 0.142 0.000 2.797 112 T HA 0.670 5.020 4.350 0.000 0.000 0.279 112 T C -0.885 173.894 174.700 0.131 0.000 0.991 112 T CA -0.471 61.682 62.100 0.090 0.000 0.979 112 T CB 0.149 69.045 68.868 0.047 0.000 0.943 112 T HN 0.518 nan 8.240 nan 0.000 0.444 113 I N 8.848 129.458 120.570 0.066 0.000 2.428 113 I HA 0.347 4.517 4.170 0.000 0.000 0.279 113 I C -1.988 174.175 176.117 0.075 0.000 1.040 113 I CA -2.175 59.168 61.300 0.072 0.000 1.171 113 I CB 1.925 39.941 38.000 0.026 0.000 1.312 113 I HN 0.461 nan 8.210 nan 0.000 0.470 114 P HA 0.165 nan 4.420 nan 0.000 0.289 114 P C 0.947 178.296 177.300 0.082 0.000 1.299 114 P CA -0.516 62.636 63.100 0.087 0.000 0.766 114 P CB 1.345 33.102 31.700 0.096 0.000 1.226 115 L N 0.436 121.698 121.223 0.065 0.000 1.997 115 L HA -0.174 4.166 4.340 0.000 0.000 0.216 115 L C 2.844 179.760 176.870 0.076 0.000 1.074 115 L CA 2.852 57.728 54.840 0.060 0.000 0.763 115 L CB -2.130 39.954 42.059 0.043 0.000 0.890 115 L HN 0.587 nan 8.230 nan 0.000 0.434 116 G N -1.973 106.881 108.800 0.090 0.000 2.469 116 G HA2 -0.014 3.946 3.960 0.000 0.000 0.219 116 G HA3 -0.014 3.946 3.960 0.000 0.000 0.219 116 G C 1.266 176.269 174.900 0.172 0.000 1.150 116 G CA 1.203 46.373 45.100 0.116 0.000 0.763 116 G HN 0.805 nan 8.290 nan 0.000 0.561 117 G N -1.415 107.484 108.800 0.164 0.000 2.205 117 G HA2 -0.056 3.904 3.960 0.000 0.000 0.180 117 G HA3 -0.056 3.904 3.960 0.000 0.000 0.180 117 G C 0.512 175.482 174.900 0.117 0.000 1.004 117 G CA 0.734 45.953 45.100 0.198 0.000 0.670 117 G HN 1.476 nan 8.290 nan 0.000 0.496 118 S N -0.581 115.161 115.700 0.070 0.000 2.614 118 S HA 0.766 5.236 4.470 0.000 0.000 0.265 118 S C 0.180 174.682 174.600 -0.163 0.000 1.303 118 S CA 0.000 58.155 58.200 -0.075 0.000 1.000 118 S CB 2.381 65.566 63.200 -0.025 0.000 0.935 118 S HN 1.216 nan 8.310 nan 0.000 0.551 119 V N 1.828 121.522 119.914 -0.368 0.000 2.680 119 V HA 0.543 4.663 4.120 0.000 0.000 0.309 119 V C -0.727 175.015 176.094 -0.588 0.000 1.052 119 V CA -0.727 61.392 62.300 -0.301 0.000 0.908 119 V CB 1.436 33.184 31.823 -0.124 0.000 1.001 119 V HN 0.972 nan 8.190 nan 0.000 0.431 120 H N 2.485 121.602 119.070 0.077 0.000 2.840 120 H HA 0.407 4.964 4.556 0.000 0.000 0.340 120 H C -0.799 174.541 175.328 0.021 0.000 1.004 120 H CA -0.713 55.358 56.048 0.038 0.000 1.288 120 H CB 2.452 32.208 29.762 -0.010 0.000 1.607 120 H HN 0.626 nan 8.280 nan 0.000 0.522 121 K N 4.282 124.714 120.400 0.054 0.000 2.258 121 K HA 0.542 4.862 4.320 0.000 0.000 0.284 121 K C -0.977 175.533 176.600 -0.151 0.000 1.051 121 K CA -0.315 55.847 56.287 -0.209 0.000 0.923 121 K CB 0.603 32.956 32.500 -0.246 0.000 1.046 121 K HN 0.471 nan 8.250 nan 0.000 0.474 122 L N 4.493 125.594 121.223 -0.203 0.000 2.479 122 L HA 0.376 4.716 4.340 0.000 0.000 0.255 122 L C -2.070 174.724 176.870 -0.127 0.000 1.026 122 L CA -2.171 52.575 54.840 -0.156 0.000 0.842 122 L CB 2.082 44.017 42.059 -0.206 0.000 1.444 122 L HN 0.459 nan 8.230 nan 0.000 0.409 123 P HA -0.065 nan 4.420 nan 0.000 0.217 123 P C -1.157 176.155 177.300 0.019 0.000 1.151 123 P CA 1.277 64.402 63.100 0.042 0.000 0.828 123 P CB 0.144 31.924 31.700 0.133 0.000 0.788 124 Y N -3.687 116.395 120.300 -0.363 0.000 2.638 124 Y HA 0.778 5.328 4.550 0.000 0.000 0.335 124 Y C -1.850 173.923 175.900 -0.212 0.000 1.155 124 Y CA -1.948 55.983 58.100 -0.281 0.000 1.046 124 Y CB 0.770 38.971 38.460 -0.431 0.000 1.303 124 Y HN -0.160 nan 8.280 nan 0.000 0.460 125 A N 3.141 125.841 122.820 -0.201 0.000 2.488 125 A HA 0.765 5.085 4.320 0.000 0.000 0.298 125 A C -1.670 175.825 177.584 -0.148 0.000 1.044 125 A CA -0.639 51.222 52.037 -0.294 0.000 0.693 125 A CB 1.515 20.414 19.000 -0.168 0.000 1.272 125 A HN 1.182 nan 8.150 nan 0.000 0.402 126 I N -1.141 119.296 120.570 -0.222 0.000 2.646 126 I HA 0.980 5.150 4.170 0.000 0.000 0.299 126 I C -0.227 175.811 176.117 -0.133 0.000 1.036 126 I CA -0.907 60.298 61.300 -0.158 0.000 1.074 126 I CB 1.057 38.926 38.000 -0.218 0.000 1.258 126 I HN 1.351 nan 8.210 nan 0.000 0.430 127 A N 2.775 125.560 122.820 -0.059 0.000 2.581 127 A HA 0.973 5.293 4.320 0.000 0.000 0.290 127 A C -0.210 177.379 177.584 0.009 0.000 1.119 127 A CA -0.181 51.849 52.037 -0.011 0.000 0.670 127 A CB 0.920 19.916 19.000 -0.007 0.000 1.280 127 A HN 2.526 nan 8.150 nan 0.000 0.425 128 G N -0.968 107.846 108.800 0.023 0.000 2.612 128 G HA2 0.328 4.288 3.960 0.000 0.000 0.686 128 G HA3 0.328 4.288 3.960 0.000 0.000 0.686 128 G C 0.774 175.689 174.900 0.026 0.000 1.274 128 G CA 0.404 45.520 45.100 0.027 0.000 0.849 128 G HN 2.218 nan 8.290 nan 0.000 0.595 129 S N -0.490 115.229 115.700 0.031 0.000 2.353 129 S HA -0.007 4.463 4.470 0.000 0.000 0.222 129 S C 2.694 177.297 174.600 0.006 0.000 1.035 129 S CA 2.294 60.505 58.200 0.018 0.000 1.025 129 S CB -0.928 62.307 63.200 0.059 0.000 0.902 129 S HN 2.306 nan 8.310 nan 0.000 0.440 130 G N 1.899 110.764 108.800 0.107 0.000 2.462 130 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 130 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 130 G C 1.695 176.679 174.900 0.139 0.000 1.121 130 G CA 1.427 46.662 45.100 0.225 0.000 0.758 130 G HN 0.811 nan 8.290 nan 0.000 0.559 131 S N 1.276 117.008 115.700 0.053 0.000 2.383 131 S HA -0.238 4.232 4.470 0.000 0.000 0.229 131 S C 2.453 177.129 174.600 0.127 0.000 1.030 131 S CA 2.336 60.564 58.200 0.046 0.000 1.002 131 S CB -1.268 61.944 63.200 0.020 0.000 0.829 131 S HN 0.592 nan 8.310 nan 0.000 0.467 132 T N -0.600 113.943 114.554 -0.019 0.000 2.778 132 T HA -0.108 4.242 4.350 0.000 0.000 0.269 132 T C 1.307 175.931 174.700 -0.126 0.000 1.050 132 T CA 1.330 63.361 62.100 -0.115 0.000 1.137 132 T CB -0.974 67.582 68.868 -0.519 0.000 0.860 132 T HN 0.445 nan 8.240 nan 0.000 0.468 133 F N 1.633 121.675 119.950 0.154 0.000 2.710 133 F HA 0.315 4.842 4.527 0.000 0.000 0.298 133 F C 1.585 177.449 175.800 0.107 0.000 1.137 133 F CA -0.721 57.322 58.000 0.073 0.000 1.444 133 F CB -0.467 38.573 39.000 0.067 0.000 1.111 133 F HN 0.298 nan 8.300 nan 0.000 0.580 134 I N -5.084 115.651 120.570 0.274 0.000 3.927 134 I HA 0.198 4.368 4.170 0.000 0.000 0.332 134 I C 1.155 177.400 176.117 0.213 0.000 1.485 134 I CA -0.592 60.844 61.300 0.227 0.000 1.131 134 I CB -1.538 36.544 38.000 0.136 0.000 1.092 134 I HN -0.070 nan 8.210 nan 0.000 0.410 135 Y N 2.266 122.639 120.300 0.121 0.000 2.181 135 Y HA -0.042 4.508 4.550 0.000 0.000 0.288 135 Y C 2.587 178.575 175.900 0.147 0.000 1.146 135 Y CA 2.113 60.279 58.100 0.109 0.000 1.164 135 Y CB -0.460 38.019 38.460 0.032 0.000 0.982 135 Y HN 0.344 nan 8.280 nan 0.000 0.515 136 G N -1.333 107.643 108.800 0.293 0.000 2.434 136 G HA2 -0.346 3.614 3.960 0.000 0.000 0.214 136 G HA3 -0.346 3.614 3.960 0.000 0.000 0.214 136 G C 1.509 176.547 174.900 0.230 0.000 1.202 136 G CA 0.969 46.201 45.100 0.219 0.000 0.788 136 G HN 0.463 nan 8.290 nan 0.000 0.539 137 Y N 1.026 121.411 120.300 0.142 0.000 2.081 137 Y HA -0.298 4.252 4.550 0.000 0.000 0.280 137 Y C 2.986 179.002 175.900 0.193 0.000 1.163 137 Y CA 1.858 60.046 58.100 0.147 0.000 1.135 137 Y CB -0.636 37.905 38.460 0.135 0.000 0.970 137 Y HN 0.269 nan 8.280 nan 0.000 0.498 138 C N 0.021 119.525 119.300 0.340 0.000 2.436 138 C HA -0.204 4.256 4.460 0.000 0.000 0.277 138 C C 2.503 177.648 174.990 0.258 0.000 1.241 138 C CA 1.535 60.766 59.018 0.354 0.000 1.721 138 C CB -1.339 26.637 27.740 0.392 0.000 2.043 138 C HN 0.715 nan 8.230 nan 0.000 0.472 139 D N 0.383 120.937 120.400 0.257 0.000 2.182 139 D HA -0.138 4.502 4.640 0.000 0.000 0.201 139 D C 2.130 178.496 176.300 0.111 0.000 0.986 139 D CA 1.194 55.330 54.000 0.227 0.000 0.847 139 D CB 0.020 40.941 40.800 0.202 0.000 0.942 139 D HN 0.318 nan 8.370 nan 0.000 0.467 140 K N -0.262 120.161 120.400 0.038 0.000 2.305 140 K HA 0.054 4.374 4.320 0.000 0.000 0.199 140 K C 0.839 177.364 176.600 -0.124 0.000 1.047 140 K CA 0.525 56.788 56.287 -0.039 0.000 0.976 140 K CB 0.025 32.494 32.500 -0.052 0.000 0.765 140 K HN 0.205 nan 8.250 nan 0.000 0.474 141 N N -0.440 118.156 118.700 -0.174 0.000 2.184 141 N HA 0.053 4.793 4.740 0.000 0.000 0.206 141 N C -0.533 174.736 175.510 -0.402 0.000 1.151 141 N CA -0.238 52.664 53.050 -0.247 0.000 0.878 141 N CB 0.280 38.576 38.487 -0.319 0.000 1.014 141 N HN -0.007 nan 8.380 nan 0.000 0.512 142 F N 1.762 121.383 119.950 -0.548 0.000 2.410 142 F HA 0.474 5.001 4.527 0.000 0.000 0.348 142 F C -0.082 175.426 175.800 -0.487 0.000 1.106 142 F CA -0.670 56.815 58.000 -0.858 0.000 1.163 142 F CB 0.565 38.995 39.000 -0.951 0.000 1.129 142 F HN -0.238 nan 8.300 nan 0.000 0.516 143 R N 4.256 123.840 120.500 -1.527 0.000 2.621 143 R HA 0.269 4.609 4.340 0.000 0.000 0.284 143 R C -1.059 174.468 176.300 -1.288 0.000 0.998 143 R CA -1.000 54.453 56.100 -1.078 0.000 0.895 143 R CB 2.059 32.010 30.300 -0.581 0.000 1.195 143 R HN 0.669 nan 8.270 nan 0.000 0.450 144 E N 1.230 120.967 120.200 -0.771 0.000 2.366 144 E HA 0.074 4.424 4.350 0.000 0.000 0.266 144 E C -0.463 176.000 176.600 -0.228 0.000 1.051 144 E CA 0.037 56.202 56.400 -0.391 0.000 0.884 144 E CB 0.467 30.104 29.700 -0.105 0.000 1.006 144 E HN 0.565 nan 8.360 nan 0.000 0.417 145 N N 1.616 120.256 118.700 -0.099 0.000 2.816 145 N HA -0.190 4.550 4.740 0.000 0.000 0.247 145 N C -0.653 174.839 175.510 -0.030 0.000 1.100 145 N CA -0.138 52.889 53.050 -0.039 0.000 0.687 145 N CB -0.937 37.520 38.487 -0.051 0.000 1.003 145 N HN 0.393 nan 8.380 nan 0.000 0.554 146 M N 0.309 119.895 119.600 -0.024 0.000 2.114 146 M HA 0.207 4.687 4.480 0.000 0.000 0.293 146 M C 1.296 177.671 176.300 0.125 0.000 1.201 146 M CA -0.081 55.199 55.300 -0.034 0.000 1.107 146 M CB 0.563 33.087 32.600 -0.127 0.000 1.405 146 M HN 0.279 nan 8.290 nan 0.000 0.486 147 S N -0.168 115.564 115.700 0.054 0.000 2.669 147 S HA 0.250 4.720 4.470 0.000 0.000 0.270 147 S C 0.740 175.324 174.600 -0.026 0.000 1.225 147 S CA -0.760 57.504 58.200 0.107 0.000 0.991 147 S CB 1.339 64.556 63.200 0.029 0.000 0.987 147 S HN 0.800 nan 8.310 nan 0.000 0.552 148 K N 0.871 121.245 120.400 -0.044 0.000 2.009 148 K HA -0.205 4.115 4.320 0.000 0.000 0.210 148 K C 1.856 178.286 176.600 -0.283 0.000 1.049 148 K CA 2.089 58.131 56.287 -0.409 0.000 0.929 148 K CB -0.576 31.850 32.500 -0.123 0.000 0.714 148 K HN 0.813 nan 8.250 nan 0.000 0.440 149 E N 0.557 120.680 120.200 -0.128 0.000 2.130 149 E HA -0.219 4.131 4.350 0.000 0.000 0.196 149 E C 2.025 178.575 176.600 -0.083 0.000 0.998 149 E CA 1.700 58.047 56.400 -0.087 0.000 0.806 149 E CB -0.060 29.612 29.700 -0.047 0.000 0.738 149 E HN 0.463 nan 8.360 nan 0.000 0.459 150 E N 0.253 120.398 120.200 -0.090 0.000 2.051 150 E HA -0.142 4.208 4.350 0.000 0.000 0.192 150 E C 2.179 178.741 176.600 -0.063 0.000 0.991 150 E CA 1.524 57.877 56.400 -0.079 0.000 0.799 150 E CB -0.089 29.555 29.700 -0.094 0.000 0.748 150 E HN 0.191 nan 8.360 nan 0.000 0.449 151 T N 0.874 115.346 114.554 -0.137 0.000 2.746 151 T HA -0.115 4.235 4.350 0.000 0.000 0.267 151 T C 2.090 176.779 174.700 -0.020 0.000 1.039 151 T CA 0.968 63.011 62.100 -0.095 0.000 1.142 151 T CB -0.152 68.490 68.868 -0.376 0.000 0.866 151 T HN -0.028 nan 8.240 nan 0.000 0.444 152 V N 1.988 121.838 119.914 -0.107 0.000 2.490 152 V HA -0.151 3.969 4.120 0.000 0.000 0.250 152 V C 2.244 178.358 176.094 0.034 0.000 1.061 152 V CA 1.619 63.888 62.300 -0.053 0.000 1.064 152 V CB -0.499 31.277 31.823 -0.078 0.000 0.670 152 V HN 0.420 nan 8.190 nan 0.000 0.461 153 D N -0.725 119.710 120.400 0.059 0.000 2.183 153 D HA -0.106 4.534 4.640 0.000 0.000 0.203 153 D C 1.836 178.263 176.300 0.212 0.000 0.969 153 D CA 0.862 54.939 54.000 0.128 0.000 0.842 153 D CB -0.186 40.641 40.800 0.046 0.000 0.957 153 D HN 0.446 nan 8.370 nan 0.000 0.484 154 F N 1.519 121.481 119.950 0.021 0.000 2.102 154 F HA -0.093 4.434 4.527 0.000 0.000 0.298 154 F C 2.069 177.956 175.800 0.145 0.000 1.105 154 F CA 1.055 59.100 58.000 0.074 0.000 1.239 154 F CB -0.441 38.571 39.000 0.020 0.000 0.991 154 F HN -0.156 nan 8.300 nan 0.000 0.474 155 I N 0.235 120.802 120.570 -0.006 0.000 2.252 155 I HA -0.268 3.902 4.170 0.000 0.000 0.245 155 I C 2.498 178.575 176.117 -0.067 0.000 1.102 155 I CA 1.478 62.701 61.300 -0.128 0.000 1.385 155 I CB -0.496 37.490 38.000 -0.024 0.000 1.064 155 I HN 0.096 nan 8.210 nan 0.000 0.414 156 K N 0.112 120.526 120.400 0.022 0.000 2.097 156 K HA -0.231 4.089 4.320 0.000 0.000 0.206 156 K C 2.109 178.690 176.600 -0.032 0.000 1.049 156 K CA 1.666 57.959 56.287 0.009 0.000 0.933 156 K CB -0.034 32.498 32.500 0.054 0.000 0.717 156 K HN 0.308 nan 8.250 nan 0.000 0.442 157 H N -0.446 118.583 119.070 -0.069 0.000 2.307 157 H HA 0.042 4.598 4.556 0.000 0.000 0.303 157 H C 2.249 177.413 175.328 -0.274 0.000 1.073 157 H CA 1.747 57.727 56.048 -0.113 0.000 1.338 157 H CB -0.306 29.478 29.762 0.036 0.000 1.389 157 H HN 0.112 nan 8.280 nan 0.000 0.503 158 S N 0.499 116.106 115.700 -0.155 0.000 2.377 158 S HA -0.190 4.280 4.470 0.000 0.000 0.224 158 S C 2.313 176.806 174.600 -0.177 0.000 1.042 158 S CA 1.560 59.604 58.200 -0.260 0.000 1.086 158 S CB -0.614 62.394 63.200 -0.320 0.000 0.995 158 S HN 0.255 nan 8.310 nan 0.000 0.428 159 L N 1.760 122.902 121.223 -0.134 0.000 2.127 159 L HA -0.146 4.194 4.340 0.000 0.000 0.211 159 L C 2.741 179.557 176.870 -0.089 0.000 1.089 159 L CA 1.469 56.259 54.840 -0.083 0.000 0.757 159 L CB -0.988 41.030 42.059 -0.068 0.000 0.899 159 L HN 0.467 nan 8.230 nan 0.000 0.434 160 S N -1.250 114.370 115.700 -0.134 0.000 2.399 160 S HA -0.196 4.274 4.470 0.000 0.000 0.231 160 S C 1.915 176.422 174.600 -0.155 0.000 1.022 160 S CA 0.709 58.816 58.200 -0.156 0.000 0.983 160 S CB -0.208 62.863 63.200 -0.214 0.000 0.803 160 S HN 0.413 nan 8.310 nan 0.000 0.480 161 Q N 1.330 121.047 119.800 -0.139 0.000 2.049 161 Q HA 0.168 4.508 4.340 0.000 0.000 0.198 161 Q C 2.700 178.759 176.000 0.099 0.000 0.971 161 Q CA 1.486 57.261 55.803 -0.046 0.000 0.833 161 Q CB -0.924 27.782 28.738 -0.055 0.000 0.896 161 Q HN 0.678 nan 8.270 nan 0.000 0.434 162 A N 1.319 124.204 122.820 0.109 0.000 1.873 162 A HA -0.196 4.124 4.320 0.000 0.000 0.218 162 A C 2.148 179.816 177.584 0.139 0.000 1.193 162 A CA 1.455 53.624 52.037 0.220 0.000 0.629 162 A CB -0.868 18.217 19.000 0.141 0.000 0.826 162 A HN 0.347 nan 8.150 nan 0.000 0.447 163 I N -0.612 119.968 120.570 0.016 0.000 2.264 163 I HA -0.284 3.886 4.170 0.000 0.000 0.248 163 I C 2.547 178.587 176.117 -0.128 0.000 1.111 163 I CA 1.898 63.174 61.300 -0.039 0.000 1.382 163 I CB -0.329 37.628 38.000 -0.071 0.000 1.060 163 I HN 0.451 nan 8.210 nan 0.000 0.418 164 K N 0.668 120.925 120.400 -0.239 0.000 2.032 164 K HA -0.212 4.108 4.320 0.000 0.000 0.209 164 K C 1.926 178.125 176.600 -0.668 0.000 1.048 164 K CA 2.023 57.998 56.287 -0.520 0.000 0.927 164 K CB -0.176 31.868 32.500 -0.760 0.000 0.712 164 K HN 0.286 nan 8.250 nan 0.000 0.441 165 W N 0.634 121.786 121.300 -0.246 0.000 2.588 165 W HA 0.104 4.764 4.660 0.000 0.000 0.277 165 W C 0.356 176.626 176.519 -0.415 0.000 1.221 165 W CA -0.423 56.631 57.345 -0.485 0.000 1.355 165 W CB -0.107 28.753 29.460 -0.999 0.000 1.083 165 W HN 0.051 nan 8.180 nan 0.000 0.581 166 D N -0.143 120.298 120.400 0.068 0.000 2.325 166 D HA 0.200 4.840 4.640 0.000 0.000 0.251 166 D C 1.514 177.876 176.300 0.103 0.000 1.196 166 D CA 0.355 54.508 54.000 0.255 0.000 0.866 166 D CB 1.340 42.400 40.800 0.434 0.000 1.101 166 D HN 0.073 nan 8.370 nan 0.000 0.476 167 G N 2.182 111.032 108.800 0.082 0.000 2.471 167 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 167 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 167 G C 1.332 176.254 174.900 0.036 0.000 1.125 167 G CA 0.318 45.438 45.100 0.033 0.000 0.775 167 G HN 0.506 nan 8.290 nan 0.000 0.548 168 S N 0.138 115.879 115.700 0.068 0.000 2.489 168 S HA 0.130 4.600 4.470 0.000 0.000 0.228 168 S C 1.119 175.741 174.600 0.037 0.000 0.995 168 S CA 0.103 58.334 58.200 0.051 0.000 0.934 168 S CB 0.198 63.439 63.200 0.069 0.000 0.771 168 S HN 0.250 nan 8.310 nan 0.000 0.522 169 S N 0.070 115.796 115.700 0.045 0.000 2.638 169 S HA 0.828 5.298 4.470 0.000 0.000 0.298 169 S C 0.378 174.975 174.600 -0.006 0.000 1.111 169 S CA -0.352 57.864 58.200 0.027 0.000 1.027 169 S CB 1.873 65.105 63.200 0.052 0.000 1.064 169 S HN 0.565 nan 8.310 nan 0.000 0.525 170 G N -0.569 108.219 108.800 -0.019 0.000 2.333 170 G HA2 0.562 4.522 3.960 0.000 0.000 0.288 170 G HA3 0.562 4.522 3.960 0.000 0.000 0.288 170 G C -0.132 174.744 174.900 -0.040 0.000 1.286 170 G CA 0.357 45.433 45.100 -0.041 0.000 0.865 170 G HN 1.596 nan 8.290 nan 0.000 0.506 171 G N -1.940 106.831 108.800 -0.048 0.000 2.496 171 G HA2 0.330 4.290 3.960 0.000 0.000 0.243 171 G HA3 0.330 4.290 3.960 0.000 0.000 0.243 171 G C 0.607 175.483 174.900 -0.040 0.000 1.176 171 G CA 1.199 46.274 45.100 -0.042 0.000 0.940 171 G HN 2.348 nan 8.290 nan 0.000 0.573 172 V N -0.910 118.985 119.914 -0.031 0.000 2.973 172 V HA 0.826 4.946 4.120 0.000 0.000 0.314 172 V C 0.814 176.892 176.094 -0.027 0.000 1.066 172 V CA -1.069 61.214 62.300 -0.030 0.000 1.021 172 V CB 1.587 33.398 31.823 -0.021 0.000 1.076 172 V HN 0.909 nan 8.190 nan 0.000 0.462 173 I N 2.637 123.188 120.570 -0.031 0.000 2.336 173 I HA 0.538 4.708 4.170 0.000 0.000 0.292 173 I C 0.401 176.506 176.117 -0.020 0.000 0.991 173 I CA -0.424 60.859 61.300 -0.028 0.000 1.227 173 I CB 1.290 39.266 38.000 -0.040 0.000 1.366 173 I HN 0.667 nan 8.210 nan 0.000 0.466 174 R N 6.648 127.142 120.500 -0.010 0.000 2.664 174 R HA 0.799 5.139 4.340 0.000 0.000 0.286 174 R C -0.896 175.395 176.300 -0.015 0.000 0.967 174 R CA -0.773 55.324 56.100 -0.005 0.000 0.933 174 R CB 2.337 32.648 30.300 0.017 0.000 1.146 174 R HN 0.546 nan 8.270 nan 0.000 0.468 175 M N 1.282 120.862 119.600 -0.033 0.000 2.531 175 M HA 0.446 4.926 4.480 0.000 0.000 0.286 175 M C -1.420 174.815 176.300 -0.109 0.000 1.232 175 M CA -1.045 54.221 55.300 -0.056 0.000 0.877 175 M CB 2.960 35.527 32.600 -0.056 0.000 1.726 175 M HN 0.223 nan 8.290 nan 0.000 0.463 176 V N 2.434 122.249 119.914 -0.165 0.000 2.524 176 V HA 0.424 4.544 4.120 0.000 0.000 0.297 176 V C -0.800 175.139 176.094 -0.259 0.000 1.035 176 V CA -0.783 61.324 62.300 -0.323 0.000 0.867 176 V CB 2.165 33.596 31.823 -0.653 0.000 1.004 176 V HN 0.636 nan 8.190 nan 0.000 0.426 177 V N 6.231 126.021 119.914 -0.206 0.000 2.407 177 V HA 0.483 4.603 4.120 0.000 0.000 0.278 177 V C -0.426 175.598 176.094 -0.116 0.000 1.037 177 V CA -0.555 61.687 62.300 -0.096 0.000 0.900 177 V CB 1.460 33.252 31.823 -0.052 0.000 0.983 177 V HN 0.563 nan 8.190 nan 0.000 0.459 178 L N 5.869 127.076 121.223 -0.027 0.000 2.337 178 L HA 0.626 4.966 4.340 0.000 0.000 0.269 178 L C 0.344 177.133 176.870 -0.136 0.000 1.018 178 L CA 0.377 55.191 54.840 -0.044 0.000 0.876 178 L CB 1.420 43.511 42.059 0.054 0.000 1.236 178 L HN 0.996 nan 8.230 nan 0.000 0.436 179 T N -1.414 112.914 114.554 -0.377 0.000 2.864 179 T HA 0.689 5.039 4.350 0.000 0.000 0.289 179 T C 1.124 175.189 174.700 -1.059 0.000 1.082 179 T CA -0.145 61.463 62.100 -0.820 0.000 1.009 179 T CB 1.548 70.218 68.868 -0.330 0.000 1.234 179 T HN 0.255 nan 8.240 nan 0.000 0.526 180 A N 0.573 122.712 122.820 -1.136 0.000 1.986 180 A HA 0.360 4.680 4.320 0.000 0.000 0.220 180 A C 1.679 179.147 177.584 -0.194 0.000 1.171 180 A CA 1.442 53.224 52.037 -0.425 0.000 0.640 180 A CB -1.541 17.433 19.000 -0.044 0.000 0.811 180 A HN 1.423 nan 8.150 nan 0.000 0.451 184 V N 1.089 120.987 119.914 -0.026 0.000 2.444 184 V HA 0.640 4.760 4.120 0.000 0.000 0.294 184 V C -0.472 175.579 176.094 -0.072 0.000 1.022 184 V CA -0.476 61.789 62.300 -0.058 0.000 0.850 184 V CB 1.403 33.242 31.823 0.026 0.000 0.992 184 V HN 0.732 nan 8.190 nan 0.000 0.426 185 E N 4.512 124.641 120.200 -0.119 0.000 2.210 185 E HA 0.489 4.839 4.350 0.000 0.000 0.266 185 E C -0.844 175.679 176.600 -0.128 0.000 0.883 185 E CA -0.924 55.419 56.400 -0.094 0.000 0.761 185 E CB 1.379 31.038 29.700 -0.068 0.000 1.156 185 E HN 0.465 nan 8.360 nan 0.000 0.412 186 R N 4.236 124.685 120.500 -0.084 0.000 2.265 186 R HA 0.480 4.820 4.340 0.000 0.000 0.319 186 R C -0.413 175.857 176.300 -0.051 0.000 1.006 186 R CA -0.329 55.727 56.100 -0.074 0.000 0.880 186 R CB 0.686 30.972 30.300 -0.024 0.000 1.077 186 R HN 0.552 nan 8.270 nan 0.000 0.454 187 L N 0.000 121.191 121.223 -0.054 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 187 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502