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 2f16_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.728 174.700 0.047 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.889 68.868 0.036 0.000 0.612 2 S N 2.885 118.607 115.700 0.038 0.000 2.659 2 S HA 0.799 5.269 4.470 -0.000 0.000 0.312 2 S C -0.381 174.228 174.600 0.016 0.000 1.114 2 S CA -0.788 57.432 58.200 0.033 0.000 1.063 2 S CB 0.372 63.595 63.200 0.039 0.000 0.996 2 S HN 0.713 nan 8.310 nan 0.000 0.478 3 I N 0.814 121.391 120.570 0.011 0.000 2.865 3 I HA 0.838 5.008 4.170 -0.000 0.000 0.302 3 I C -0.872 175.245 176.117 -0.001 0.000 1.140 3 I CA -1.244 60.062 61.300 0.009 0.000 1.021 3 I CB 2.212 40.224 38.000 0.019 0.000 1.233 3 I HN 0.709 nan 8.210 nan 0.000 0.427 4 M N 3.304 122.908 119.600 0.007 0.000 2.643 4 M HA 0.914 5.394 4.480 -0.000 0.000 0.276 4 M C -2.087 174.243 176.300 0.051 0.000 1.200 4 M CA -0.639 54.672 55.300 0.018 0.000 0.863 4 M CB 2.321 34.924 32.600 0.005 0.000 1.711 4 M HN 0.852 nan 8.290 nan 0.000 0.492 5 A N 1.703 124.572 122.820 0.083 0.000 2.398 5 A HA 0.842 5.162 4.320 -0.000 0.000 0.301 5 A C -1.406 176.290 177.584 0.187 0.000 1.041 5 A CA -0.724 51.382 52.037 0.115 0.000 0.711 5 A CB 1.940 20.994 19.000 0.090 0.000 1.240 5 A HN 0.787 nan 8.150 nan 0.000 0.420 6 V N 1.781 121.842 119.914 0.245 0.000 2.638 6 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 6 V C 0.349 176.667 176.094 0.373 0.000 1.052 6 V CA -0.346 62.164 62.300 0.350 0.000 0.885 6 V CB 1.848 33.950 31.823 0.465 0.000 0.999 6 V HN 1.083 nan 8.190 nan 0.000 0.424 7 T N 2.321 117.084 114.554 0.348 0.000 2.845 7 T HA 0.792 5.142 4.350 -0.000 0.000 0.288 7 T C -0.606 174.323 174.700 0.382 0.000 0.980 7 T CA -0.323 61.951 62.100 0.289 0.000 1.071 7 T CB 0.934 69.901 68.868 0.165 0.000 0.941 7 T HN 0.708 nan 8.240 nan 0.000 0.487 8 F N -0.294 119.732 119.950 0.127 0.000 2.790 8 F HA 0.634 5.161 4.527 -0.000 0.000 0.337 8 F C 0.099 175.931 175.800 0.054 0.000 1.163 8 F CA -1.964 56.078 58.000 0.069 0.000 0.997 8 F CB 1.318 40.345 39.000 0.045 0.000 1.437 8 F HN 0.626 nan 8.300 nan 0.000 0.512 9 K N 2.378 122.830 120.400 0.086 0.000 2.272 9 K HA -0.144 4.176 4.320 -0.000 0.000 0.259 9 K C 0.806 177.263 176.600 -0.239 0.000 1.280 9 K CA 0.075 56.343 56.287 -0.030 0.000 1.275 9 K CB 0.205 32.771 32.500 0.110 0.000 0.800 9 K HN 0.688 nan 8.250 nan 0.000 0.484 10 K N 3.722 124.055 120.400 -0.112 0.000 3.032 10 K HA -0.149 4.171 4.320 -0.000 0.000 0.233 10 K C 0.257 176.807 176.600 -0.083 0.000 0.779 10 K CA 1.057 57.303 56.287 -0.067 0.000 0.962 10 K CB -0.698 31.779 32.500 -0.040 0.000 0.823 10 K HN 0.789 nan 8.250 nan 0.000 0.444 11 G N -1.166 107.029 108.800 -1.009 0.000 3.054 11 G HA2 0.390 4.350 3.960 -0.000 0.000 0.201 11 G HA3 0.390 4.350 3.960 -0.000 0.000 0.201 11 G C -0.785 173.919 174.900 -0.327 0.000 1.694 11 G CA 0.156 45.024 45.100 -0.386 0.000 0.742 11 G HN 0.200 nan 8.290 nan 0.000 0.790 12 V N 0.072 119.979 119.914 -0.011 0.000 3.108 12 V HA 0.544 4.664 4.120 -0.000 0.000 0.287 12 V C -1.960 174.339 176.094 0.341 0.000 1.436 12 V CA -0.794 61.667 62.300 0.269 0.000 1.001 12 V CB 2.098 34.029 31.823 0.181 0.000 1.141 12 V HN 0.442 nan 8.190 nan 0.000 0.443 13 I N 5.689 126.452 120.570 0.323 0.000 2.569 13 I HA 0.615 4.785 4.170 -0.000 0.000 0.296 13 I C -0.650 175.531 176.117 0.106 0.000 1.028 13 I CA -0.875 60.522 61.300 0.161 0.000 1.082 13 I CB 1.603 39.659 38.000 0.094 0.000 1.264 13 I HN 0.438 nan 8.210 nan 0.000 0.429 14 L N 4.383 125.628 121.223 0.036 0.000 2.329 14 L HA 0.878 5.218 4.340 -0.000 0.000 0.279 14 L C 0.504 177.382 176.870 0.014 0.000 1.014 14 L CA 0.002 54.866 54.840 0.039 0.000 0.814 14 L CB 1.827 43.912 42.059 0.043 0.000 1.257 14 L HN 0.774 nan 8.230 nan 0.000 0.424 15 G N 0.880 109.692 108.800 0.021 0.000 2.612 15 G HA2 0.907 4.867 3.960 -0.000 0.000 0.298 15 G HA3 0.907 4.867 3.960 -0.000 0.000 0.298 15 G C -1.829 173.076 174.900 0.009 0.000 1.336 15 G CA -0.239 44.863 45.100 0.002 0.000 0.953 15 G HN 0.853 nan 8.290 nan 0.000 0.482 16 A N 0.920 123.743 122.820 0.004 0.000 2.601 16 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 16 A C -1.278 176.308 177.584 0.002 0.000 1.075 16 A CA -0.674 51.370 52.037 0.011 0.000 0.671 16 A CB 1.434 20.453 19.000 0.031 0.000 1.277 16 A HN 0.927 nan 8.150 nan 0.000 0.417 17 D N 0.584 120.986 120.400 0.003 0.000 2.255 17 D HA 0.615 5.255 4.640 -0.000 0.000 0.249 17 D C 0.871 177.172 176.300 0.002 0.000 1.078 17 D CA 0.252 54.249 54.000 -0.005 0.000 0.896 17 D CB 1.591 42.389 40.800 -0.004 0.000 1.194 17 D HN 0.896 nan 8.370 nan 0.000 0.429 18 L N -0.241 120.900 121.223 -0.137 0.000 2.047 18 L HA -0.162 4.178 4.340 -0.000 0.000 0.499 18 L C 0.466 177.297 176.870 -0.064 0.000 0.951 18 L CA 0.523 55.268 54.840 -0.158 0.000 3.296 18 L CB -1.090 40.701 42.059 -0.447 0.000 0.773 18 L HN 0.864 nan 8.230 nan 0.000 0.799 19 R N 0.691 121.185 120.500 -0.011 0.000 8.489 19 R HA 0.135 4.475 4.340 -0.000 0.000 0.247 19 R C -1.309 174.984 176.300 -0.011 0.000 0.818 19 R CA 0.610 56.697 56.100 -0.022 0.000 2.069 19 R CB -0.338 29.945 30.300 -0.029 0.000 1.126 19 R HN 0.415 nan 8.270 nan 0.000 1.010 20 T N 1.152 115.693 114.554 -0.020 0.000 2.807 20 T HA 0.718 5.068 4.350 -0.000 0.000 0.279 20 T C -0.071 174.617 174.700 -0.021 0.000 0.993 20 T CA -0.129 61.968 62.100 -0.005 0.000 0.970 20 T CB 1.853 70.725 68.868 0.007 0.000 0.950 20 T HN 0.639 nan 8.240 nan 0.000 0.441 21 T N -0.511 114.044 114.554 0.001 0.000 2.924 21 T HA 0.670 5.020 4.350 -0.000 0.000 0.291 21 T C -0.385 174.345 174.700 0.049 0.000 1.045 21 T CA -0.884 61.221 62.100 0.009 0.000 1.015 21 T CB 1.834 70.709 68.868 0.011 0.000 1.103 21 T HN 0.525 nan 8.240 nan 0.000 0.496 22 T N 1.837 116.443 114.554 0.088 0.000 3.241 22 T HA 0.624 4.974 4.350 -0.000 0.000 0.387 22 T C 0.919 175.686 174.700 0.112 0.000 1.451 22 T CA 0.328 62.493 62.100 0.108 0.000 1.363 22 T CB -0.059 68.901 68.868 0.154 0.000 1.074 22 T HN 1.360 nan 8.240 nan 0.000 0.598 23 G N 2.886 111.733 108.800 0.078 0.000 2.536 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.277 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.277 23 G C 0.897 175.843 174.900 0.077 0.000 1.155 23 G CA 0.132 45.275 45.100 0.072 0.000 0.960 23 G HN 1.022 nan 8.290 nan 0.000 0.544 24 A N -0.824 122.051 122.820 0.093 0.000 2.387 24 A HA 0.622 4.942 4.320 -0.000 0.000 0.234 24 A C 0.422 178.077 177.584 0.117 0.000 1.253 24 A CA 0.959 53.046 52.037 0.084 0.000 0.894 24 A CB 0.053 19.095 19.000 0.071 0.000 0.963 24 A HN 1.469 nan 8.150 nan 0.000 0.508 25 Y N 0.351 120.659 120.300 0.013 0.000 2.320 25 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 25 Y C -0.205 175.701 175.900 0.011 0.000 1.055 25 Y CA -1.424 56.682 58.100 0.010 0.000 1.143 25 Y CB 0.553 39.018 38.460 0.009 0.000 1.193 25 Y HN 0.134 nan 8.280 nan 0.000 0.477 26 I N 7.621 127.769 120.570 -0.703 0.000 2.294 26 I HA 0.159 4.329 4.170 -0.000 0.000 0.295 26 I C 1.110 176.781 176.117 -0.744 0.000 1.098 26 I CA 0.131 61.118 61.300 -0.521 0.000 1.277 26 I CB 0.698 38.491 38.000 -0.346 0.000 1.434 26 I HN 0.918 nan 8.210 nan 0.000 0.498 27 A N 5.487 128.105 122.820 -0.336 0.000 1.902 27 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 27 A C 1.081 178.618 177.584 -0.078 0.000 1.181 27 A CA 1.451 53.435 52.037 -0.090 0.000 0.623 27 A CB -0.125 18.911 19.000 0.060 0.000 0.818 27 A HN 0.673 nan 8.150 nan 0.000 0.443 28 N N -1.411 117.237 118.700 -0.087 0.000 2.397 28 N HA 0.256 4.996 4.740 -0.000 0.000 0.291 28 N C 0.199 175.669 175.510 -0.067 0.000 1.065 28 N CA -0.442 52.576 53.050 -0.053 0.000 0.884 28 N CB 1.446 39.925 38.487 -0.013 0.000 1.551 28 N HN 0.358 nan 8.380 nan 0.000 0.487 29 R N 1.292 121.754 120.500 -0.064 0.000 2.334 29 R HA 0.198 4.538 4.340 -0.000 0.000 0.212 29 R C 0.331 176.611 176.300 -0.034 0.000 0.897 29 R CA 0.305 56.370 56.100 -0.059 0.000 1.056 29 R CB -0.075 30.183 30.300 -0.070 0.000 1.046 29 R HN 0.192 nan 8.270 nan 0.000 0.513 30 V N -1.400 118.502 119.914 -0.020 0.000 2.854 30 V HA 0.325 4.445 4.120 -0.000 0.000 0.366 30 V C -0.219 175.878 176.094 0.005 0.000 1.322 30 V CA -0.728 61.568 62.300 -0.007 0.000 1.243 30 V CB 0.267 32.088 31.823 -0.004 0.000 1.337 30 V HN 0.025 nan 8.190 nan 0.000 0.585 31 T N 2.104 116.662 114.554 0.006 0.000 2.940 31 T HA 0.188 4.538 4.350 -0.000 0.000 0.309 31 T C -0.183 174.537 174.700 0.033 0.000 1.056 31 T CA 0.863 62.975 62.100 0.019 0.000 1.137 31 T CB 0.931 69.809 68.868 0.017 0.000 0.976 31 T HN 0.673 nan 8.240 nan 0.000 0.547 32 D N 1.391 121.820 120.400 0.048 0.000 2.472 32 D HA 0.234 4.874 4.640 -0.000 0.000 0.234 32 D C 0.534 176.884 176.300 0.083 0.000 1.088 32 D CA -0.600 53.442 54.000 0.070 0.000 0.882 32 D CB 0.635 41.486 40.800 0.086 0.000 1.037 32 D HN 0.369 nan 8.370 nan 0.000 0.520 33 K N 2.375 122.823 120.400 0.080 0.000 2.444 33 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 33 K C 0.302 176.974 176.600 0.120 0.000 1.024 33 K CA 0.131 56.468 56.287 0.085 0.000 1.077 33 K CB 0.515 33.052 32.500 0.062 0.000 0.833 33 K HN 0.355 nan 8.250 nan 0.000 0.517 34 L N 2.041 123.363 121.223 0.165 0.000 2.270 34 L HA 0.195 4.535 4.340 -0.000 0.000 0.286 34 L C -0.321 176.776 176.870 0.378 0.000 1.059 34 L CA -0.298 54.702 54.840 0.268 0.000 0.839 34 L CB 1.017 43.220 42.059 0.240 0.000 1.221 34 L HN -0.086 nan 8.230 nan 0.000 0.431 35 T N 2.929 117.653 114.554 0.282 0.000 2.824 35 T HA 0.317 4.667 4.350 -0.000 0.000 0.280 35 T C 0.024 174.635 174.700 -0.148 0.000 0.995 35 T CA -0.555 61.601 62.100 0.093 0.000 1.009 35 T CB 1.780 70.693 68.868 0.074 0.000 0.955 35 T HN 0.403 nan 8.240 nan 0.000 0.452 36 R N 2.765 122.841 120.500 -0.707 0.000 2.234 36 R HA 0.335 4.675 4.340 -0.000 0.000 0.324 36 R C 0.815 176.816 176.300 -0.497 0.000 1.054 36 R CA -0.145 55.199 56.100 -1.261 0.000 0.912 36 R CB 0.505 29.769 30.300 -1.726 0.000 1.030 36 R HN 0.588 nan 8.270 nan 0.000 0.455 37 V N 0.670 120.422 119.914 -0.270 0.000 3.643 37 V HA 0.325 4.445 4.120 -0.000 0.000 0.280 37 V C -0.289 175.834 176.094 0.048 0.000 1.351 37 V CA 0.146 62.421 62.300 -0.042 0.000 1.073 37 V CB -0.401 31.487 31.823 0.108 0.000 0.863 37 V HN 0.846 nan 8.190 nan 0.000 0.436 38 H N -1.176 117.800 119.070 -0.156 0.000 3.005 38 H HA 0.269 4.825 4.556 -0.000 0.000 0.311 38 H C 0.236 175.562 175.328 -0.003 0.000 1.366 38 H CA -0.088 55.928 56.048 -0.053 0.000 1.210 38 H CB 1.117 30.890 29.762 0.018 0.000 1.894 38 H HN -0.053 nan 8.280 nan 0.000 0.520 39 D N 1.696 121.833 120.400 -0.438 0.000 2.192 39 D HA -0.196 4.444 4.640 -0.000 0.000 0.189 39 D C 0.236 176.678 176.300 0.238 0.000 1.007 39 D CA 1.768 55.702 54.000 -0.110 0.000 0.859 39 D CB 0.219 40.889 40.800 -0.215 0.000 0.936 39 D HN 0.365 nan 8.370 nan 0.000 0.447 40 K N -0.417 120.154 120.400 0.285 0.000 2.758 40 K HA 0.362 4.682 4.320 -0.000 0.000 0.208 40 K C -0.452 176.417 176.600 0.447 0.000 1.091 40 K CA -0.091 56.439 56.287 0.405 0.000 1.059 40 K CB 1.042 33.749 32.500 0.346 0.000 0.801 40 K HN 0.058 nan 8.250 nan 0.000 0.470 41 I N 0.893 121.751 120.570 0.480 0.000 2.503 41 I HA 0.336 4.506 4.170 -0.000 0.000 0.282 41 I C -1.124 175.231 176.117 0.396 0.000 1.059 41 I CA -0.789 60.750 61.300 0.399 0.000 1.081 41 I CB 0.896 39.060 38.000 0.273 0.000 1.210 41 I HN -0.003 nan 8.210 nan 0.000 0.450 42 W N 5.720 127.109 121.300 0.148 0.000 2.804 42 W HA 0.753 5.413 4.660 -0.000 0.000 0.352 42 W C -0.165 176.411 176.519 0.095 0.000 1.153 42 W CA -0.672 56.750 57.345 0.128 0.000 1.119 42 W CB 1.416 30.938 29.460 0.104 0.000 1.448 42 W HN 0.560 nan 8.180 nan 0.000 0.600 43 C N -0.834 118.649 119.300 0.306 0.000 3.171 43 C HA 0.866 5.326 4.460 -0.000 0.000 0.308 43 C C -0.847 174.215 174.990 0.119 0.000 1.334 43 C CA -1.082 58.000 59.018 0.107 0.000 1.473 43 C CB 0.954 28.652 27.740 -0.070 0.000 1.866 43 C HN 0.633 nan 8.230 nan 0.000 0.465 44 C N 1.983 121.303 119.300 0.034 0.000 2.345 44 C HA 0.728 5.188 4.460 -0.000 0.000 0.323 44 C C 0.243 175.243 174.990 0.018 0.000 1.276 44 C CA -0.312 58.734 59.018 0.048 0.000 1.543 44 C CB 0.229 27.991 27.740 0.036 0.000 2.211 44 C HN 0.940 nan 8.230 nan 0.000 0.493 45 R N 2.149 122.677 120.500 0.047 0.000 2.346 45 R HA 0.664 5.004 4.340 -0.000 0.000 0.311 45 R C -0.272 176.052 176.300 0.041 0.000 0.983 45 R CA 0.067 56.194 56.100 0.046 0.000 0.880 45 R CB 1.649 31.992 30.300 0.070 0.000 1.100 45 R HN 0.883 nan 8.270 nan 0.000 0.453 46 S N 0.855 116.577 115.700 0.036 0.000 2.546 46 S HA 0.858 5.328 4.470 -0.000 0.000 0.274 46 S C 0.147 174.770 174.600 0.038 0.000 1.121 46 S CA -0.035 58.186 58.200 0.035 0.000 0.887 46 S CB 2.379 65.596 63.200 0.028 0.000 1.094 46 S HN 0.934 nan 8.310 nan 0.000 0.474 47 G N 1.663 110.485 108.800 0.037 0.000 2.594 47 G HA2 0.006 3.966 3.960 -0.000 0.000 0.217 47 G HA3 0.006 3.966 3.960 -0.000 0.000 0.217 47 G C -0.034 174.890 174.900 0.039 0.000 1.163 47 G CA -0.164 44.959 45.100 0.037 0.000 1.074 47 G HN 2.015 nan 8.290 nan 0.000 0.589 48 S N 1.379 117.103 115.700 0.041 0.000 2.481 48 S HA 0.567 5.037 4.470 -0.000 0.000 0.276 48 S C 1.673 176.300 174.600 0.044 0.000 1.247 48 S CA 0.657 58.881 58.200 0.040 0.000 1.053 48 S CB 0.952 64.174 63.200 0.038 0.000 0.925 48 S HN 2.067 nan 8.310 nan 0.000 0.491 49 A N 5.784 128.629 122.820 0.041 0.000 1.877 49 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 49 A C 2.407 180.017 177.584 0.044 0.000 1.186 49 A CA 1.845 53.908 52.037 0.043 0.000 0.620 49 A CB -1.441 17.582 19.000 0.039 0.000 0.822 49 A HN 1.249 nan 8.150 nan 0.000 0.443 50 A N -0.078 122.765 122.820 0.038 0.000 1.877 50 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 50 A C 1.817 179.424 177.584 0.039 0.000 1.186 50 A CA 1.979 54.036 52.037 0.034 0.000 0.620 50 A CB -0.669 18.348 19.000 0.028 0.000 0.822 50 A HN 0.455 nan 8.150 nan 0.000 0.443 51 D N -0.339 120.086 120.400 0.042 0.000 2.092 51 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 51 D C 2.424 178.765 176.300 0.068 0.000 0.994 51 D CA 2.466 56.495 54.000 0.049 0.000 0.828 51 D CB -0.792 40.037 40.800 0.048 0.000 0.963 51 D HN 0.607 nan 8.370 nan 0.000 0.450 52 T N -1.381 113.219 114.554 0.078 0.000 2.788 52 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 52 T C 1.942 176.707 174.700 0.109 0.000 1.044 52 T CA 1.219 63.384 62.100 0.109 0.000 1.139 52 T CB -0.362 68.564 68.868 0.097 0.000 0.867 52 T HN 0.148 nan 8.240 nan 0.000 0.454 53 Q N 0.909 120.755 119.800 0.077 0.000 2.050 53 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 53 Q C 2.875 178.907 176.000 0.053 0.000 0.980 53 Q CA 1.581 57.422 55.803 0.063 0.000 0.840 53 Q CB -0.513 28.253 28.738 0.045 0.000 0.898 53 Q HN 0.739 nan 8.270 nan 0.000 0.424 54 A N 0.810 123.656 122.820 0.044 0.000 1.883 54 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 54 A C 2.020 179.621 177.584 0.028 0.000 1.186 54 A CA 1.306 53.359 52.037 0.027 0.000 0.624 54 A CB -0.713 18.300 19.000 0.022 0.000 0.822 54 A HN 0.326 nan 8.150 nan 0.000 0.444 55 I N -0.271 120.331 120.570 0.053 0.000 2.142 55 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 55 I C 3.018 179.125 176.117 -0.017 0.000 1.078 55 I CA 1.127 62.452 61.300 0.041 0.000 1.343 55 I CB -0.427 37.656 38.000 0.137 0.000 1.046 55 I HN 0.364 nan 8.210 nan 0.000 0.405 56 A N 0.749 123.621 122.820 0.087 0.000 1.865 56 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 56 A C 1.945 179.529 177.584 0.000 0.000 1.191 56 A CA 2.375 54.464 52.037 0.087 0.000 0.623 56 A CB -0.811 18.287 19.000 0.163 0.000 0.826 56 A HN 0.376 nan 8.150 nan 0.000 0.444 57 D N 0.059 120.469 120.400 0.017 0.000 2.158 57 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 57 D C 1.826 178.144 176.300 0.029 0.000 0.995 57 D CA 1.146 55.155 54.000 0.015 0.000 0.846 57 D CB -0.294 40.512 40.800 0.009 0.000 0.941 57 D HN 0.396 nan 8.370 nan 0.000 0.456 58 I N 0.460 121.039 120.570 0.014 0.000 2.202 58 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 58 I C 2.462 178.652 176.117 0.121 0.000 1.091 58 I CA 0.628 61.973 61.300 0.075 0.000 1.368 58 I CB -1.022 37.011 38.000 0.056 0.000 1.058 58 I HN -0.054 nan 8.210 nan 0.000 0.410 59 V N 0.836 120.694 119.914 -0.093 0.000 2.343 59 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 59 V C 2.638 178.698 176.094 -0.057 0.000 1.051 59 V CA 1.970 64.146 62.300 -0.207 0.000 1.036 59 V CB -0.874 30.509 31.823 -0.733 0.000 0.654 59 V HN 0.479 nan 8.190 nan 0.000 0.451 60 Q N -0.571 119.213 119.800 -0.026 0.000 2.030 60 Q HA -0.293 4.047 4.340 -0.000 0.000 0.204 60 Q C 2.287 178.308 176.000 0.036 0.000 0.986 60 Q CA 2.540 58.350 55.803 0.013 0.000 0.843 60 Q CB -0.436 28.311 28.738 0.014 0.000 0.904 60 Q HN 0.763 nan 8.270 nan 0.000 0.420 61 Y N 0.351 120.627 120.300 -0.039 0.000 2.114 61 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 61 Y C 2.171 178.029 175.900 -0.069 0.000 1.165 61 Y CA 2.330 60.389 58.100 -0.069 0.000 1.148 61 Y CB -0.620 37.770 38.460 -0.117 0.000 0.972 61 Y HN 0.304 nan 8.280 nan 0.000 0.504 62 H N 0.270 119.165 119.070 -0.293 0.000 2.319 62 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 62 H C 2.355 177.553 175.328 -0.218 0.000 1.092 62 H CA 2.186 58.038 56.048 -0.327 0.000 1.302 62 H CB -0.347 29.345 29.762 -0.118 0.000 1.373 62 H HN 0.408 nan 8.280 nan 0.000 0.497 63 L N 0.362 121.566 121.223 -0.032 0.000 2.141 63 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 63 L C 2.566 179.421 176.870 -0.026 0.000 1.094 63 L CA 1.209 56.006 54.840 -0.072 0.000 0.763 63 L CB -0.407 41.560 42.059 -0.153 0.000 0.908 63 L HN 0.302 nan 8.230 nan 0.000 0.437 64 E N 0.845 121.018 120.200 -0.045 0.000 2.077 64 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 64 E C 2.207 178.749 176.600 -0.096 0.000 0.989 64 E CA 1.065 57.450 56.400 -0.024 0.000 0.800 64 E CB -0.006 29.672 29.700 -0.035 0.000 0.746 64 E HN 0.291 nan 8.360 nan 0.000 0.452 65 L N 0.137 121.224 121.223 -0.227 0.000 2.156 65 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 65 L C 2.071 178.835 176.870 -0.176 0.000 1.095 65 L CA 1.503 56.193 54.840 -0.250 0.000 0.770 65 L CB -0.632 41.176 42.059 -0.420 0.000 0.914 65 L HN 0.277 nan 8.230 nan 0.000 0.439 66 Y N -0.144 120.046 120.300 -0.183 0.000 2.114 66 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 66 Y C 2.383 178.191 175.900 -0.154 0.000 1.143 66 Y CA 2.422 60.462 58.100 -0.101 0.000 1.135 66 Y CB -0.488 37.971 38.460 -0.003 0.000 0.980 66 Y HN 0.169 nan 8.280 nan 0.000 0.499 67 T N -0.436 114.188 114.554 0.117 0.000 2.652 67 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 67 T C 2.045 176.691 174.700 -0.089 0.000 1.039 67 T CA 1.827 63.967 62.100 0.067 0.000 1.153 67 T CB -0.645 68.312 68.868 0.149 0.000 0.863 67 T HN 0.350 nan 8.240 nan 0.000 0.428 68 S N 1.408 117.036 115.700 -0.120 0.000 2.407 68 S HA -0.216 4.254 4.470 -0.000 0.000 0.235 68 S C 2.141 176.584 174.600 -0.262 0.000 1.036 68 S CA 1.457 59.564 58.200 -0.156 0.000 1.013 68 S CB -0.317 62.791 63.200 -0.154 0.000 0.820 68 S HN 0.620 nan 8.310 nan 0.000 0.476 69 Q N -1.706 117.796 119.800 -0.496 0.000 2.390 69 Q HA 0.210 4.550 4.340 -0.000 0.000 0.216 69 Q C -0.096 175.464 176.000 -0.733 0.000 0.916 69 Q CA 0.463 55.807 55.803 -0.764 0.000 0.911 69 Q CB 0.366 28.287 28.738 -1.361 0.000 1.035 69 Q HN 0.585 nan 8.270 nan 0.000 0.541 73 T N 3.190 117.864 114.554 0.199 0.000 2.849 73 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 73 T C -1.757 173.054 174.700 0.186 0.000 1.010 73 T CA 0.330 62.551 62.100 0.202 0.000 1.161 73 T CB 0.635 69.628 68.868 0.209 0.000 0.989 73 T HN 0.492 nan 8.240 nan 0.000 0.523 74 P HA 0.267 nan 4.420 nan 0.000 0.281 74 P C -0.223 176.987 177.300 -0.149 0.000 1.249 74 P CA -0.695 62.262 63.100 -0.238 0.000 0.810 74 P CB 0.888 32.152 31.700 -0.726 0.000 1.008 75 S N 0.693 116.310 115.700 -0.139 0.000 2.614 75 S HA 0.108 4.578 4.470 -0.000 0.000 0.265 75 S C 1.285 175.839 174.600 -0.077 0.000 1.303 75 S CA -0.064 58.096 58.200 -0.068 0.000 1.000 75 S CB -0.257 62.914 63.200 -0.048 0.000 0.935 75 S HN 0.466 nan 8.310 nan 0.000 0.551 76 T N 0.670 115.229 114.554 0.008 0.000 2.867 76 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 76 T C 1.621 176.273 174.700 -0.080 0.000 1.057 76 T CA 1.483 63.621 62.100 0.063 0.000 1.136 76 T CB -0.455 68.540 68.868 0.212 0.000 0.874 76 T HN 0.812 nan 8.240 nan 0.000 0.466 77 E N 0.415 120.546 120.200 -0.115 0.000 2.110 77 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 77 E C 2.040 178.431 176.600 -0.348 0.000 0.988 77 E CA 1.184 57.348 56.400 -0.393 0.000 0.804 77 E CB 0.001 29.619 29.700 -0.137 0.000 0.745 77 E HN 0.361 nan 8.360 nan 0.000 0.458 78 T N 0.245 114.653 114.554 -0.244 0.000 2.777 78 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 78 T C 1.783 176.336 174.700 -0.245 0.000 1.040 78 T CA 1.154 63.095 62.100 -0.266 0.000 1.141 78 T CB -0.191 68.450 68.868 -0.379 0.000 0.868 78 T HN 0.311 nan 8.240 nan 0.000 0.444 79 A N 1.368 124.073 122.820 -0.192 0.000 1.902 79 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 79 A C 2.598 180.218 177.584 0.061 0.000 1.181 79 A CA 1.824 53.825 52.037 -0.059 0.000 0.623 79 A CB -1.005 18.021 19.000 0.044 0.000 0.818 79 A HN 0.502 nan 8.150 nan 0.000 0.443 80 A N -1.077 121.682 122.820 -0.101 0.000 1.969 80 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 80 A C 2.433 179.966 177.584 -0.085 0.000 1.169 80 A CA 1.983 53.948 52.037 -0.120 0.000 0.635 80 A CB -0.813 17.850 19.000 -0.562 0.000 0.810 80 A HN 0.497 nan 8.150 nan 0.000 0.445 81 S N -0.700 114.899 115.700 -0.169 0.000 2.368 81 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 81 S C 1.901 176.441 174.600 -0.099 0.000 1.029 81 S CA 1.535 59.651 58.200 -0.140 0.000 0.988 81 S CB -0.380 62.721 63.200 -0.165 0.000 0.838 81 S HN 0.304 nan 8.310 nan 0.000 0.462 82 V N 0.994 120.834 119.914 -0.125 0.000 2.358 82 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 82 V C 2.014 178.028 176.094 -0.132 0.000 1.047 82 V CA 1.729 63.914 62.300 -0.192 0.000 1.035 82 V CB -0.819 30.828 31.823 -0.293 0.000 0.658 82 V HN 0.462 nan 8.190 nan 0.000 0.452 83 F N 0.694 120.599 119.950 -0.076 0.000 2.102 83 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 83 F C 2.514 178.305 175.800 -0.014 0.000 1.105 83 F CA 2.148 60.132 58.000 -0.028 0.000 1.239 83 F CB -0.408 38.582 39.000 -0.016 0.000 0.991 83 F HN 0.019 nan 8.300 nan 0.000 0.474 84 K N 0.530 121.031 120.400 0.169 0.000 2.026 84 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 84 K C 2.066 178.724 176.600 0.096 0.000 1.048 84 K CA 1.868 58.213 56.287 0.098 0.000 0.929 84 K CB -0.323 32.180 32.500 0.006 0.000 0.713 84 K HN 0.122 nan 8.250 nan 0.000 0.439 85 E N 1.015 121.238 120.200 0.038 0.000 2.085 85 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 85 E C 2.089 178.733 176.600 0.072 0.000 0.994 85 E CA 1.373 57.800 56.400 0.045 0.000 0.801 85 E CB -0.208 29.472 29.700 -0.033 0.000 0.743 85 E HN 0.358 nan 8.360 nan 0.000 0.453 86 L N -0.794 120.453 121.223 0.039 0.000 2.027 86 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 86 L C 2.598 179.515 176.870 0.077 0.000 1.074 86 L CA 1.118 55.983 54.840 0.042 0.000 0.745 86 L CB -0.512 41.553 42.059 0.010 0.000 0.898 86 L HN 0.281 nan 8.230 nan 0.000 0.433 87 C N -1.272 118.099 119.300 0.119 0.000 2.425 87 C HA -0.207 4.253 4.460 -0.000 0.000 0.277 87 C C 2.736 177.801 174.990 0.124 0.000 1.280 87 C CA 0.502 59.595 59.018 0.125 0.000 1.744 87 C CB -0.740 27.093 27.740 0.155 0.000 1.989 87 C HN 0.510 nan 8.230 nan 0.000 0.491 88 Y N 1.841 122.157 120.300 0.027 0.000 2.130 88 Y HA -0.117 4.433 4.550 -0.000 0.000 0.287 88 Y C 2.445 178.352 175.900 0.012 0.000 1.124 88 Y CA 1.901 60.011 58.100 0.016 0.000 1.118 88 Y CB -0.295 38.168 38.460 0.005 0.000 0.994 88 Y HN 0.119 nan 8.280 nan 0.000 0.497 89 E N 0.551 120.745 120.200 -0.011 0.000 2.267 89 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 89 E C 0.485 177.019 176.600 -0.109 0.000 0.998 89 E CA 1.171 57.515 56.400 -0.094 0.000 0.830 89 E CB -0.215 29.506 29.700 0.035 0.000 0.751 89 E HN 0.469 nan 8.360 nan 0.000 0.491 90 N N -0.226 118.434 118.700 -0.066 0.000 2.351 90 N HA 0.014 4.754 4.740 -0.000 0.000 0.254 90 N C 0.646 176.127 175.510 -0.047 0.000 1.241 90 N CA 0.057 53.080 53.050 -0.046 0.000 0.883 90 N CB 0.616 39.099 38.487 -0.008 0.000 1.202 90 N HN 0.241 nan 8.380 nan 0.000 0.512 91 K N -0.244 120.101 120.400 -0.091 0.000 2.113 91 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 91 K C 0.261 176.836 176.600 -0.042 0.000 1.047 91 K CA 0.973 57.223 56.287 -0.062 0.000 0.928 91 K CB 0.003 32.438 32.500 -0.109 0.000 0.716 91 K HN -0.079 nan 8.250 nan 0.000 0.446 95 L N 0.368 121.598 121.223 0.012 0.000 2.371 95 L HA 0.634 4.974 4.340 -0.000 0.000 0.262 95 L C -0.323 176.564 176.870 0.029 0.000 1.006 95 L CA -0.501 54.354 54.840 0.025 0.000 0.818 95 L CB 2.483 44.564 42.059 0.036 0.000 1.354 95 L HN -0.188 nan 8.230 nan 0.000 0.415 96 T N 1.663 116.238 114.554 0.035 0.000 3.209 96 T HA 0.623 4.973 4.350 -0.000 0.000 0.366 96 T C -0.652 174.075 174.700 0.045 0.000 1.293 96 T CA -0.410 61.712 62.100 0.035 0.000 1.417 96 T CB 0.961 69.847 68.868 0.029 0.000 1.013 96 T HN 0.615 nan 8.240 nan 0.000 0.572 97 A N 1.548 124.400 122.820 0.053 0.000 2.375 97 A HA 0.815 5.135 4.320 -0.000 0.000 0.295 97 A C 0.220 177.838 177.584 0.057 0.000 1.066 97 A CA -0.853 51.221 52.037 0.063 0.000 0.722 97 A CB 1.190 20.243 19.000 0.088 0.000 1.206 97 A HN 0.702 nan 8.150 nan 0.000 0.435 98 G N 2.000 110.826 108.800 0.043 0.000 2.468 98 G HA2 0.568 4.528 3.960 -0.000 0.000 0.320 98 G HA3 0.568 4.528 3.960 -0.000 0.000 0.320 98 G C -0.663 174.244 174.900 0.011 0.000 1.137 98 G CA -0.241 44.878 45.100 0.031 0.000 0.984 98 G HN 0.636 nan 8.290 nan 0.000 0.462 99 I N 2.307 122.869 120.570 -0.015 0.000 2.474 99 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 99 I C -0.416 175.626 176.117 -0.124 0.000 1.005 99 I CA -0.830 60.412 61.300 -0.098 0.000 1.113 99 I CB 2.486 40.362 38.000 -0.206 0.000 1.289 99 I HN 0.233 nan 8.210 nan 0.000 0.436 100 I N 6.358 126.858 120.570 -0.118 0.000 2.362 100 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 100 I C -0.614 175.444 176.117 -0.097 0.000 0.994 100 I CA -0.778 60.479 61.300 -0.072 0.000 1.158 100 I CB 1.725 39.714 38.000 -0.019 0.000 1.315 100 I HN 0.164 nan 8.210 nan 0.000 0.451 101 V N 5.960 125.836 119.914 -0.064 0.000 2.370 101 V HA 0.726 4.846 4.120 -0.000 0.000 0.279 101 V C 0.218 176.394 176.094 0.136 0.000 1.029 101 V CA -0.394 61.898 62.300 -0.013 0.000 0.870 101 V CB 1.317 33.125 31.823 -0.026 0.000 0.984 101 V HN 0.819 nan 8.190 nan 0.000 0.451 102 A N 3.761 126.679 122.820 0.164 0.000 2.393 102 A HA 0.985 5.305 4.320 -0.000 0.000 0.306 102 A C -0.051 177.676 177.584 0.239 0.000 1.050 102 A CA -0.113 52.035 52.037 0.185 0.000 0.724 102 A CB 1.929 21.024 19.000 0.157 0.000 1.248 102 A HN 1.152 nan 8.150 nan 0.000 0.424 103 G N -0.367 108.567 108.800 0.224 0.000 2.704 103 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 103 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 103 G C -1.991 173.038 174.900 0.216 0.000 1.421 103 G CA -0.436 44.812 45.100 0.247 0.000 0.870 103 G HN 0.978 nan 8.290 nan 0.000 0.492 104 Y N 1.438 121.814 120.300 0.127 0.000 2.334 104 Y HA 0.543 5.093 4.550 -0.000 0.000 0.336 104 Y C 0.153 176.102 175.900 0.081 0.000 0.960 104 Y CA -0.444 57.701 58.100 0.075 0.000 1.164 104 Y CB 1.978 40.467 38.460 0.047 0.000 1.155 104 Y HN 0.721 nan 8.280 nan 0.000 0.478 105 D N 1.609 121.583 120.400 -0.709 0.000 3.180 105 D HA 0.127 4.767 4.640 -0.000 0.000 0.226 105 D C 0.431 176.247 176.300 -0.808 0.000 1.252 105 D CA 0.654 54.351 54.000 -0.504 0.000 1.287 105 D CB 0.350 41.014 40.800 -0.228 0.000 0.919 105 D HN 0.640 nan 8.370 nan 0.000 0.186 106 N N 0.487 119.112 118.700 -0.125 0.000 2.656 106 N HA -0.353 4.387 4.740 -0.000 0.000 0.244 106 N C 0.471 175.892 175.510 -0.149 0.000 1.151 106 N CA 1.673 54.659 53.050 -0.107 0.000 0.865 106 N CB -0.544 37.900 38.487 -0.072 0.000 1.177 106 N HN 0.562 nan 8.380 nan 0.000 0.586 107 K N -1.367 118.871 120.400 -0.270 0.000 1.941 107 K HA -0.232 4.088 4.320 -0.000 0.000 0.187 107 K C 0.317 176.775 176.600 -0.236 0.000 1.490 107 K CA 1.819 57.954 56.287 -0.254 0.000 0.446 107 K CB -1.556 30.910 32.500 -0.058 0.000 0.688 107 K HN 0.283 nan 8.250 nan 0.000 0.803 108 G N 1.167 109.956 108.800 -0.020 0.000 2.348 108 G HA2 0.533 4.493 3.960 -0.000 0.000 0.312 108 G HA3 0.533 4.493 3.960 -0.000 0.000 0.312 108 G C -1.153 173.751 174.900 0.007 0.000 1.126 108 G CA -0.295 44.833 45.100 0.046 0.000 0.865 108 G HN 0.438 nan 8.290 nan 0.000 0.474 109 E N 0.094 120.308 120.200 0.025 0.000 2.317 109 E HA 0.539 4.889 4.350 -0.000 0.000 0.270 109 E C -1.346 175.221 176.600 -0.056 0.000 0.885 109 E CA -0.792 55.578 56.400 -0.050 0.000 0.760 109 E CB 3.159 32.838 29.700 -0.035 0.000 1.227 109 E HN 0.245 nan 8.360 nan 0.000 0.434 110 V N 2.680 122.457 119.914 -0.227 0.000 2.577 110 V HA 0.365 4.485 4.120 -0.000 0.000 0.303 110 V C -1.615 174.265 176.094 -0.357 0.000 1.042 110 V CA -0.763 61.443 62.300 -0.157 0.000 0.872 110 V CB 1.012 32.801 31.823 -0.057 0.000 0.998 110 V HN 0.573 nan 8.190 nan 0.000 0.423 111 Y N 1.792 122.091 120.300 -0.001 0.000 2.350 111 Y HA 0.587 5.137 4.550 -0.000 0.000 0.338 111 Y C 0.455 176.340 175.900 -0.024 0.000 0.961 111 Y CA -0.541 57.552 58.100 -0.011 0.000 1.100 111 Y CB 2.276 40.725 38.460 -0.017 0.000 1.179 111 Y HN 0.523 nan 8.280 nan 0.000 0.454 112 T N 4.458 119.090 114.554 0.131 0.000 2.829 112 T HA 0.675 5.025 4.350 -0.000 0.000 0.282 112 T C -0.906 173.869 174.700 0.126 0.000 0.990 112 T CA -0.424 61.726 62.100 0.082 0.000 1.028 112 T CB 0.113 69.004 68.868 0.038 0.000 0.951 112 T HN 0.416 nan 8.240 nan 0.000 0.460 113 I N 8.648 129.259 120.570 0.068 0.000 2.495 113 I HA 0.362 4.532 4.170 -0.000 0.000 0.277 113 I C -2.073 174.092 176.117 0.081 0.000 1.045 113 I CA -2.073 59.276 61.300 0.082 0.000 1.135 113 I CB 1.722 39.747 38.000 0.042 0.000 1.241 113 I HN 0.440 nan 8.210 nan 0.000 0.469 114 P HA 0.244 nan 4.420 nan 0.000 0.282 114 P C 1.100 178.452 177.300 0.085 0.000 1.287 114 P CA -0.564 62.587 63.100 0.084 0.000 0.792 114 P CB 1.314 33.063 31.700 0.082 0.000 1.163 115 L N 1.120 122.381 121.223 0.065 0.000 2.017 115 L HA -0.265 4.075 4.340 -0.000 0.000 0.234 115 L C 2.889 179.805 176.870 0.077 0.000 1.097 115 L CA 3.138 58.014 54.840 0.061 0.000 0.816 115 L CB -2.279 39.806 42.059 0.042 0.000 0.914 115 L HN 0.666 nan 8.230 nan 0.000 0.444 116 G N -2.249 106.602 108.800 0.086 0.000 2.545 116 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.222 116 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.222 116 G C 1.217 176.215 174.900 0.164 0.000 1.126 116 G CA 1.507 46.673 45.100 0.110 0.000 0.754 116 G HN 1.048 nan 8.290 nan 0.000 0.583 117 G N -1.526 107.375 108.800 0.168 0.000 2.159 117 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.170 117 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.170 117 G C 0.411 175.396 174.900 0.142 0.000 1.007 117 G CA 0.709 45.933 45.100 0.206 0.000 0.672 117 G HN 1.529 nan 8.290 nan 0.000 0.507 118 S N -0.524 115.236 115.700 0.101 0.000 2.601 118 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 118 S C 0.225 174.748 174.600 -0.127 0.000 1.305 118 S CA -0.140 58.040 58.200 -0.035 0.000 1.022 118 S CB 2.502 65.727 63.200 0.041 0.000 0.940 118 S HN 1.161 nan 8.310 nan 0.000 0.525 119 V N 2.507 122.226 119.914 -0.324 0.000 2.581 119 V HA 0.523 4.643 4.120 -0.000 0.000 0.303 119 V C -0.493 175.270 176.094 -0.552 0.000 1.041 119 V CA -0.681 61.463 62.300 -0.260 0.000 0.907 119 V CB 1.168 32.915 31.823 -0.127 0.000 0.994 119 V HN 0.954 nan 8.190 nan 0.000 0.442 120 H N 2.832 121.949 119.070 0.079 0.000 3.018 120 H HA 0.371 4.927 4.556 -0.000 0.000 0.334 120 H C -0.729 174.620 175.328 0.035 0.000 0.983 120 H CA -0.673 55.401 56.048 0.044 0.000 1.363 120 H CB 2.212 31.972 29.762 -0.002 0.000 1.668 120 H HN 0.635 nan 8.280 nan 0.000 0.513 121 K N 4.637 125.085 120.400 0.080 0.000 2.258 121 K HA 0.538 4.858 4.320 -0.000 0.000 0.284 121 K C -0.984 175.535 176.600 -0.136 0.000 1.051 121 K CA -0.309 55.878 56.287 -0.166 0.000 0.923 121 K CB 0.579 32.950 32.500 -0.214 0.000 1.046 121 K HN 0.472 nan 8.250 nan 0.000 0.474 122 L N 4.386 125.493 121.223 -0.192 0.000 2.491 122 L HA 0.386 4.726 4.340 -0.000 0.000 0.254 122 L C -2.052 174.740 176.870 -0.129 0.000 1.048 122 L CA -2.202 52.548 54.840 -0.150 0.000 0.855 122 L CB 1.961 43.902 42.059 -0.196 0.000 1.466 122 L HN 0.443 nan 8.230 nan 0.000 0.409 123 P HA -0.092 nan 4.420 nan 0.000 0.216 123 P C -1.103 176.217 177.300 0.033 0.000 1.153 123 P CA 1.400 64.528 63.100 0.047 0.000 0.848 123 P CB 0.110 31.894 31.700 0.141 0.000 0.787 124 Y N -3.461 116.637 120.300 -0.337 0.000 2.638 124 Y HA 0.780 5.330 4.550 -0.000 0.000 0.335 124 Y C -1.795 173.982 175.900 -0.205 0.000 1.155 124 Y CA -1.904 56.033 58.100 -0.270 0.000 1.046 124 Y CB 0.793 38.994 38.460 -0.432 0.000 1.303 124 Y HN -0.129 nan 8.280 nan 0.000 0.460 125 A N 3.007 125.689 122.820 -0.230 0.000 2.549 125 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 125 A C -1.707 175.789 177.584 -0.147 0.000 1.061 125 A CA -0.670 51.184 52.037 -0.305 0.000 0.690 125 A CB 1.594 20.494 19.000 -0.168 0.000 1.287 125 A HN 1.152 nan 8.150 nan 0.000 0.402 126 I N -1.492 118.955 120.570 -0.205 0.000 2.647 126 I HA 0.958 5.128 4.170 -0.000 0.000 0.295 126 I C -0.228 175.830 176.117 -0.099 0.000 1.078 126 I CA -0.830 60.389 61.300 -0.135 0.000 1.048 126 I CB 0.947 38.827 38.000 -0.199 0.000 1.239 126 I HN 1.268 nan 8.210 nan 0.000 0.421 127 A N 2.870 125.667 122.820 -0.039 0.000 2.568 127 A HA 1.005 5.325 4.320 -0.000 0.000 0.291 127 A C -0.155 177.439 177.584 0.016 0.000 1.159 127 A CA -0.301 51.737 52.037 0.001 0.000 0.679 127 A CB 1.030 20.030 19.000 0.001 0.000 1.285 127 A HN 2.486 nan 8.150 nan 0.000 0.428 128 G N -1.019 107.796 108.800 0.025 0.000 2.663 128 G HA2 0.288 4.248 3.960 -0.000 0.000 0.686 128 G HA3 0.288 4.248 3.960 -0.000 0.000 0.686 128 G C 0.749 175.664 174.900 0.026 0.000 1.246 128 G CA 0.391 45.507 45.100 0.028 0.000 0.795 128 G HN 2.239 nan 8.290 nan 0.000 0.627 129 S N -0.394 115.323 115.700 0.028 0.000 2.380 129 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 129 S C 2.548 177.151 174.600 0.006 0.000 1.043 129 S CA 2.323 60.532 58.200 0.016 0.000 1.038 129 S CB -0.592 62.639 63.200 0.052 0.000 0.872 129 S HN 2.253 nan 8.310 nan 0.000 0.456 130 G N 1.358 110.215 108.800 0.094 0.000 2.598 130 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.215 130 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.215 130 G C 1.589 176.571 174.900 0.136 0.000 1.131 130 G CA 0.823 46.047 45.100 0.207 0.000 0.785 130 G HN 0.766 nan 8.290 nan 0.000 0.539 131 S N 1.296 117.030 115.700 0.058 0.000 2.399 131 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 131 S C 2.469 177.171 174.600 0.170 0.000 1.022 131 S CA 2.120 60.362 58.200 0.069 0.000 0.983 131 S CB -1.095 62.134 63.200 0.048 0.000 0.803 131 S HN 0.494 nan 8.310 nan 0.000 0.480 132 T N -0.457 114.108 114.554 0.018 0.000 2.737 132 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 132 T C 1.334 176.003 174.700 -0.052 0.000 1.040 132 T CA 1.233 63.287 62.100 -0.076 0.000 1.142 132 T CB -0.985 67.582 68.868 -0.503 0.000 0.861 132 T HN 0.399 nan 8.240 nan 0.000 0.456 133 F N 2.000 122.048 119.950 0.163 0.000 2.604 133 F HA 0.327 4.854 4.527 -0.000 0.000 0.298 133 F C 1.977 177.852 175.800 0.125 0.000 1.131 133 F CA -0.453 57.600 58.000 0.089 0.000 1.457 133 F CB -0.320 38.736 39.000 0.092 0.000 1.095 133 F HN 0.337 nan 8.300 nan 0.000 0.574 134 I N -4.191 116.560 120.570 0.302 0.000 3.936 134 I HA 0.128 4.298 4.170 -0.000 0.000 0.330 134 I C 1.018 177.265 176.117 0.217 0.000 1.509 134 I CA -0.125 61.319 61.300 0.241 0.000 1.126 134 I CB -1.433 36.653 38.000 0.143 0.000 1.115 134 I HN 0.022 nan 8.210 nan 0.000 0.424 135 Y N 2.874 123.255 120.300 0.134 0.000 2.181 135 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 135 Y C 2.779 178.775 175.900 0.160 0.000 1.146 135 Y CA 2.434 60.607 58.100 0.121 0.000 1.164 135 Y CB -0.345 38.142 38.460 0.045 0.000 0.982 135 Y HN 0.314 nan 8.280 nan 0.000 0.515 136 G N -1.322 107.656 108.800 0.297 0.000 2.433 136 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.216 136 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.216 136 G C 1.500 176.539 174.900 0.231 0.000 1.186 136 G CA 1.021 46.255 45.100 0.224 0.000 0.779 136 G HN 0.455 nan 8.290 nan 0.000 0.543 137 Y N 1.076 121.467 120.300 0.151 0.000 2.030 137 Y HA -0.302 4.248 4.550 -0.000 0.000 0.274 137 Y C 3.059 179.082 175.900 0.204 0.000 1.153 137 Y CA 2.009 60.203 58.100 0.157 0.000 1.115 137 Y CB -0.707 37.843 38.460 0.151 0.000 0.969 137 Y HN 0.269 nan 8.280 nan 0.000 0.488 138 C N 0.126 119.677 119.300 0.418 0.000 2.401 138 C HA -0.219 4.241 4.460 -0.000 0.000 0.276 138 C C 2.475 177.649 174.990 0.306 0.000 1.233 138 C CA 1.549 60.827 59.018 0.434 0.000 1.753 138 C CB -1.370 26.622 27.740 0.419 0.000 2.029 138 C HN 0.722 nan 8.230 nan 0.000 0.478 139 D N 0.331 120.888 120.400 0.262 0.000 2.178 139 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 139 D C 2.237 178.608 176.300 0.118 0.000 0.974 139 D CA 1.101 55.236 54.000 0.226 0.000 0.841 139 D CB 0.001 40.919 40.800 0.197 0.000 0.953 139 D HN 0.291 nan 8.370 nan 0.000 0.478 140 K N -0.095 120.334 120.400 0.047 0.000 2.186 140 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 140 K C 1.231 177.758 176.600 -0.121 0.000 1.052 140 K CA 0.687 56.953 56.287 -0.036 0.000 0.965 140 K CB -0.198 32.267 32.500 -0.059 0.000 0.746 140 K HN 0.213 nan 8.250 nan 0.000 0.457 141 N N -0.356 118.235 118.700 -0.182 0.000 2.280 141 N HA 0.028 4.768 4.740 -0.000 0.000 0.192 141 N C -0.195 175.071 175.510 -0.407 0.000 1.109 141 N CA -0.217 52.673 53.050 -0.267 0.000 0.855 141 N CB 0.160 38.438 38.487 -0.349 0.000 0.974 141 N HN -0.006 nan 8.380 nan 0.000 0.482 142 F N 1.868 121.484 119.950 -0.556 0.000 2.412 142 F HA 0.404 4.931 4.527 -0.000 0.000 0.348 142 F C 0.069 175.584 175.800 -0.476 0.000 1.102 142 F CA -0.571 56.916 58.000 -0.856 0.000 1.196 142 F CB 0.523 38.961 39.000 -0.936 0.000 1.144 142 F HN -0.228 nan 8.300 nan 0.000 0.541 143 R N 4.021 123.607 120.500 -1.523 0.000 2.725 143 R HA 0.278 4.618 4.340 -0.000 0.000 0.277 143 R C -1.088 174.416 176.300 -1.326 0.000 0.987 143 R CA -1.048 54.418 56.100 -1.057 0.000 0.901 143 R CB 2.077 32.028 30.300 -0.581 0.000 1.207 143 R HN 0.664 nan 8.270 nan 0.000 0.463 144 E N 0.901 120.661 120.200 -0.734 0.000 2.349 144 E HA 0.105 4.455 4.350 -0.000 0.000 0.265 144 E C -0.484 175.980 176.600 -0.226 0.000 1.064 144 E CA -0.065 56.101 56.400 -0.390 0.000 0.886 144 E CB 0.514 30.155 29.700 -0.098 0.000 1.036 144 E HN 0.564 nan 8.360 nan 0.000 0.413 145 N N 1.212 119.862 118.700 -0.084 0.000 2.754 145 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 145 N C -0.629 174.873 175.510 -0.012 0.000 1.093 145 N CA -0.079 52.961 53.050 -0.018 0.000 0.699 145 N CB -0.997 37.470 38.487 -0.033 0.000 1.016 145 N HN 0.380 nan 8.380 nan 0.000 0.552 146 M N 0.252 119.840 119.600 -0.019 0.000 2.114 146 M HA 0.194 4.674 4.480 -0.000 0.000 0.293 146 M C 1.187 177.540 176.300 0.089 0.000 1.201 146 M CA -0.069 55.204 55.300 -0.046 0.000 1.107 146 M CB 0.526 33.038 32.600 -0.147 0.000 1.405 146 M HN 0.263 nan 8.290 nan 0.000 0.486 147 S N -0.403 115.292 115.700 -0.009 0.000 2.646 147 S HA 0.263 4.733 4.470 -0.000 0.000 0.276 147 S C 0.676 175.128 174.600 -0.246 0.000 1.222 147 S CA -0.905 57.300 58.200 0.007 0.000 1.014 147 S CB 1.476 64.665 63.200 -0.019 0.000 0.991 147 S HN 0.806 nan 8.310 nan 0.000 0.533 148 K N 1.113 121.325 120.400 -0.313 0.000 2.089 148 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 148 K C 1.612 177.996 176.600 -0.360 0.000 1.048 148 K CA 2.251 58.163 56.287 -0.625 0.000 0.926 148 K CB -0.408 31.942 32.500 -0.251 0.000 0.714 148 K HN 0.823 nan 8.250 nan 0.000 0.448 149 E N 0.479 120.568 120.200 -0.186 0.000 2.072 149 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 149 E C 2.021 178.558 176.600 -0.105 0.000 0.985 149 E CA 1.524 57.854 56.400 -0.116 0.000 0.801 149 E CB -0.041 29.617 29.700 -0.069 0.000 0.750 149 E HN 0.443 nan 8.360 nan 0.000 0.452 150 E N 0.384 120.513 120.200 -0.118 0.000 2.077 150 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 150 E C 2.132 178.692 176.600 -0.065 0.000 0.989 150 E CA 1.561 57.905 56.400 -0.094 0.000 0.800 150 E CB -0.097 29.533 29.700 -0.117 0.000 0.746 150 E HN 0.202 nan 8.360 nan 0.000 0.452 151 T N 0.883 115.345 114.554 -0.154 0.000 2.674 151 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 151 T C 2.122 176.820 174.700 -0.002 0.000 1.039 151 T CA 1.114 63.163 62.100 -0.085 0.000 1.150 151 T CB -0.308 68.335 68.868 -0.375 0.000 0.864 151 T HN -0.028 nan 8.240 nan 0.000 0.427 152 V N 2.120 121.971 119.914 -0.105 0.000 2.453 152 V HA -0.199 3.921 4.120 -0.000 0.000 0.252 152 V C 2.300 178.416 176.094 0.037 0.000 1.068 152 V CA 1.775 64.048 62.300 -0.045 0.000 1.070 152 V CB -0.580 31.198 31.823 -0.075 0.000 0.664 152 V HN 0.436 nan 8.190 nan 0.000 0.461 153 D N -0.916 119.525 120.400 0.068 0.000 2.123 153 D HA -0.120 4.519 4.640 -0.000 0.000 0.200 153 D C 1.841 178.297 176.300 0.261 0.000 0.976 153 D CA 0.962 55.058 54.000 0.159 0.000 0.831 153 D CB -0.235 40.615 40.800 0.083 0.000 0.974 153 D HN 0.441 nan 8.370 nan 0.000 0.469 154 F N 1.623 121.601 119.950 0.047 0.000 2.075 154 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 154 F C 2.157 178.042 175.800 0.142 0.000 1.113 154 F CA 1.121 59.176 58.000 0.093 0.000 1.218 154 F CB -0.621 38.398 39.000 0.032 0.000 0.984 154 F HN -0.142 nan 8.300 nan 0.000 0.472 155 I N 0.338 120.883 120.570 -0.042 0.000 2.208 155 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 155 I C 2.556 178.616 176.117 -0.095 0.000 1.097 155 I CA 1.842 63.045 61.300 -0.161 0.000 1.363 155 I CB -0.515 37.458 38.000 -0.045 0.000 1.051 155 I HN 0.143 nan 8.210 nan 0.000 0.413 156 K N -0.010 120.390 120.400 -0.000 0.000 2.097 156 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 156 K C 2.090 178.642 176.600 -0.081 0.000 1.049 156 K CA 1.680 57.951 56.287 -0.025 0.000 0.933 156 K CB -0.045 32.458 32.500 0.006 0.000 0.717 156 K HN 0.338 nan 8.250 nan 0.000 0.442 157 H N -0.656 118.368 119.070 -0.076 0.000 2.333 157 H HA 0.059 4.615 4.556 -0.000 0.000 0.302 157 H C 2.226 177.373 175.328 -0.303 0.000 1.075 157 H CA 1.687 57.660 56.048 -0.126 0.000 1.348 157 H CB -0.158 29.619 29.762 0.026 0.000 1.393 157 H HN 0.112 nan 8.280 nan 0.000 0.509 158 S N 0.381 115.967 115.700 -0.190 0.000 2.359 158 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 158 S C 2.234 176.717 174.600 -0.194 0.000 1.039 158 S CA 1.335 59.358 58.200 -0.295 0.000 1.042 158 S CB -0.415 62.579 63.200 -0.343 0.000 0.915 158 S HN 0.262 nan 8.310 nan 0.000 0.439 159 L N 1.621 122.752 121.223 -0.153 0.000 2.093 159 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 159 L C 2.753 179.564 176.870 -0.098 0.000 1.085 159 L CA 1.396 56.179 54.840 -0.096 0.000 0.755 159 L CB -0.839 41.171 42.059 -0.082 0.000 0.904 159 L HN 0.461 nan 8.230 nan 0.000 0.435 160 S N -1.183 114.431 115.700 -0.143 0.000 2.423 160 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 160 S C 1.927 176.431 174.600 -0.160 0.000 1.014 160 S CA 0.643 58.747 58.200 -0.160 0.000 0.965 160 S CB -0.161 62.914 63.200 -0.208 0.000 0.785 160 S HN 0.380 nan 8.310 nan 0.000 0.495 161 Q N 1.247 120.962 119.800 -0.142 0.000 2.083 161 Q HA 0.184 4.524 4.340 -0.000 0.000 0.198 161 Q C 2.640 178.696 176.000 0.094 0.000 0.969 161 Q CA 1.545 57.318 55.803 -0.051 0.000 0.838 161 Q CB -0.925 27.781 28.738 -0.053 0.000 0.900 161 Q HN 0.711 nan 8.270 nan 0.000 0.436 162 A N 0.889 123.767 122.820 0.097 0.000 1.877 162 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 162 A C 1.969 179.631 177.584 0.130 0.000 1.186 162 A CA 1.358 53.518 52.037 0.206 0.000 0.620 162 A CB -0.506 18.573 19.000 0.133 0.000 0.822 162 A HN 0.266 nan 8.150 nan 0.000 0.443 163 I N 0.190 120.764 120.570 0.007 0.000 2.361 163 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 163 I C 2.236 178.277 176.117 -0.128 0.000 1.133 163 I CA 1.607 62.881 61.300 -0.043 0.000 1.413 163 I CB -0.783 37.171 38.000 -0.076 0.000 1.073 163 I HN 0.432 nan 8.210 nan 0.000 0.424 164 K N -0.369 119.881 120.400 -0.249 0.000 2.057 164 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 164 K C 2.102 178.309 176.600 -0.655 0.000 1.050 164 K CA 1.689 57.657 56.287 -0.532 0.000 0.935 164 K CB -0.214 31.805 32.500 -0.802 0.000 0.715 164 K HN 0.323 nan 8.250 nan 0.000 0.439 165 W N 0.665 121.828 121.300 -0.229 0.000 2.588 165 W HA 0.095 4.755 4.660 -0.000 0.000 0.277 165 W C 0.291 176.582 176.519 -0.381 0.000 1.221 165 W CA -0.560 56.501 57.345 -0.473 0.000 1.355 165 W CB 0.081 28.962 29.460 -0.965 0.000 1.083 165 W HN 0.040 nan 8.180 nan 0.000 0.581 166 D N -0.247 120.232 120.400 0.131 0.000 2.339 166 D HA 0.209 4.849 4.640 -0.000 0.000 0.241 166 D C 1.460 177.836 176.300 0.127 0.000 1.183 166 D CA 0.198 54.371 54.000 0.288 0.000 0.859 166 D CB 1.369 42.428 40.800 0.431 0.000 1.067 166 D HN 0.064 nan 8.370 nan 0.000 0.484 167 G N 2.129 110.992 108.800 0.105 0.000 2.509 167 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 167 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 167 G C 1.240 176.168 174.900 0.046 0.000 1.124 167 G CA 0.278 45.408 45.100 0.050 0.000 0.776 167 G HN 0.499 nan 8.290 nan 0.000 0.547 168 S N 0.097 115.843 115.700 0.075 0.000 2.562 168 S HA 0.178 4.648 4.470 -0.000 0.000 0.221 168 S C 0.920 175.545 174.600 0.041 0.000 0.975 168 S CA -0.053 58.180 58.200 0.055 0.000 0.918 168 S CB 0.278 63.519 63.200 0.068 0.000 0.772 168 S HN 0.222 nan 8.310 nan 0.000 0.531 169 S N 0.391 116.119 115.700 0.047 0.000 2.537 169 S HA 0.837 5.307 4.470 -0.000 0.000 0.301 169 S C 0.328 174.925 174.600 -0.005 0.000 1.092 169 S CA -0.471 57.746 58.200 0.028 0.000 1.048 169 S CB 1.932 65.164 63.200 0.054 0.000 1.053 169 S HN 0.545 nan 8.310 nan 0.000 0.501 170 G N -0.256 108.533 108.800 -0.020 0.000 2.317 170 G HA2 0.569 4.529 3.960 -0.000 0.000 0.293 170 G HA3 0.569 4.529 3.960 -0.000 0.000 0.293 170 G C -0.046 174.829 174.900 -0.041 0.000 1.287 170 G CA 0.351 45.426 45.100 -0.041 0.000 0.850 170 G HN 1.561 nan 8.290 nan 0.000 0.515 171 G N -1.783 106.987 108.800 -0.050 0.000 2.596 171 G HA2 0.284 4.244 3.960 -0.000 0.000 0.258 171 G HA3 0.284 4.244 3.960 -0.000 0.000 0.258 171 G C 0.662 175.536 174.900 -0.044 0.000 1.207 171 G CA 1.512 46.586 45.100 -0.045 0.000 0.954 171 G HN 2.381 nan 8.290 nan 0.000 0.551 172 V N -0.816 119.078 119.914 -0.034 0.000 2.881 172 V HA 0.846 4.966 4.120 -0.000 0.000 0.316 172 V C 0.591 176.666 176.094 -0.032 0.000 1.070 172 V CA -1.158 61.121 62.300 -0.034 0.000 0.976 172 V CB 1.723 33.530 31.823 -0.025 0.000 1.038 172 V HN 0.909 nan 8.190 nan 0.000 0.446 173 I N 2.893 123.440 120.570 -0.038 0.000 2.353 173 I HA 0.549 4.719 4.170 -0.000 0.000 0.293 173 I C 0.441 176.542 176.117 -0.026 0.000 0.992 173 I CA -0.357 60.921 61.300 -0.036 0.000 1.268 173 I CB 1.206 39.175 38.000 -0.051 0.000 1.387 173 I HN 0.643 nan 8.210 nan 0.000 0.478 174 R N 6.667 127.158 120.500 -0.016 0.000 2.664 174 R HA 0.795 5.135 4.340 -0.000 0.000 0.286 174 R C -0.947 175.342 176.300 -0.019 0.000 0.967 174 R CA -0.801 55.292 56.100 -0.011 0.000 0.933 174 R CB 2.348 32.655 30.300 0.010 0.000 1.146 174 R HN 0.544 nan 8.270 nan 0.000 0.468 175 M N 1.205 120.784 119.600 -0.035 0.000 2.593 175 M HA 0.491 4.971 4.480 -0.000 0.000 0.290 175 M C -1.372 174.867 176.300 -0.102 0.000 1.244 175 M CA -1.083 54.185 55.300 -0.053 0.000 0.857 175 M CB 2.971 35.541 32.600 -0.050 0.000 1.738 175 M HN 0.219 nan 8.290 nan 0.000 0.461 176 V N 2.203 122.029 119.914 -0.147 0.000 2.612 176 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 176 V C -0.923 175.035 176.094 -0.227 0.000 1.059 176 V CA -0.783 61.340 62.300 -0.295 0.000 0.886 176 V CB 2.206 33.686 31.823 -0.571 0.000 1.007 176 V HN 0.630 nan 8.190 nan 0.000 0.426 177 V N 6.151 125.954 119.914 -0.186 0.000 2.407 177 V HA 0.519 4.639 4.120 -0.000 0.000 0.278 177 V C -0.505 175.522 176.094 -0.112 0.000 1.037 177 V CA -0.612 61.643 62.300 -0.076 0.000 0.900 177 V CB 1.453 33.258 31.823 -0.029 0.000 0.983 177 V HN 0.535 nan 8.190 nan 0.000 0.459 178 L N 5.804 127.002 121.223 -0.041 0.000 2.316 178 L HA 0.768 5.108 4.340 -0.000 0.000 0.280 178 L C 0.297 177.064 176.870 -0.173 0.000 1.006 178 L CA 0.400 55.203 54.840 -0.062 0.000 0.836 178 L CB 1.551 43.634 42.059 0.039 0.000 1.221 178 L HN 1.032 nan 8.230 nan 0.000 0.418 179 T N -1.011 113.293 114.554 -0.416 0.000 2.754 179 T HA 0.657 5.007 4.350 -0.000 0.000 0.296 179 T C 0.911 174.976 174.700 -1.059 0.000 1.205 179 T CA -0.108 61.418 62.100 -0.957 0.000 1.009 179 T CB 1.239 69.847 68.868 -0.434 0.000 1.368 179 T HN 0.284 nan 8.240 nan 0.000 0.509 180 A N 0.375 122.562 122.820 -1.055 0.000 1.972 180 A HA 0.455 4.774 4.320 -0.000 0.000 0.219 180 A C 1.658 179.157 177.584 -0.140 0.000 1.169 180 A CA 1.356 53.214 52.037 -0.298 0.000 0.635 180 A CB -1.496 17.500 19.000 -0.007 0.000 0.810 180 A HN 1.420 nan 8.150 nan 0.000 0.446 184 V N 0.924 120.825 119.914 -0.022 0.000 2.495 184 V HA 0.708 4.828 4.120 -0.000 0.000 0.298 184 V C -0.469 175.579 176.094 -0.076 0.000 1.031 184 V CA -0.519 61.743 62.300 -0.063 0.000 0.871 184 V CB 1.530 33.356 31.823 0.005 0.000 0.988 184 V HN 0.772 nan 8.190 nan 0.000 0.432 185 E N 3.910 124.034 120.200 -0.125 0.000 2.234 185 E HA 0.495 4.845 4.350 -0.000 0.000 0.266 185 E C -1.056 175.463 176.600 -0.136 0.000 0.877 185 E CA -0.928 55.414 56.400 -0.097 0.000 0.758 185 E CB 1.635 31.293 29.700 -0.069 0.000 1.170 185 E HN 0.488 nan 8.360 nan 0.000 0.415 186 R N 4.113 124.556 120.500 -0.095 0.000 2.346 186 R HA 0.507 4.847 4.340 -0.000 0.000 0.311 186 R C -0.407 175.859 176.300 -0.058 0.000 0.983 186 R CA -0.388 55.659 56.100 -0.088 0.000 0.880 186 R CB 0.818 31.094 30.300 -0.040 0.000 1.100 186 R HN 0.552 nan 8.270 nan 0.000 0.453 187 L N 0.000 121.187 121.223 -0.059 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 187 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502