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 1g0u_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYKNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.725 174.700 0.042 0.000 1.109 1 T CA 0.000 62.122 62.100 0.037 0.000 1.349 1 T CB 0.000 68.886 68.868 0.029 0.000 0.612 2 S N 2.967 118.691 115.700 0.039 0.000 2.707 2 S HA 0.806 5.276 4.470 -0.000 0.000 0.303 2 S C -0.501 174.114 174.600 0.024 0.000 1.132 2 S CA -0.827 57.395 58.200 0.037 0.000 1.046 2 S CB 0.553 63.783 63.200 0.050 0.000 1.004 2 S HN 0.745 nan 8.310 nan 0.000 0.483 3 I N 0.878 121.457 120.570 0.016 0.000 2.722 3 I HA 0.799 4.969 4.170 -0.000 0.000 0.295 3 I C -0.965 175.159 176.117 0.010 0.000 1.161 3 I CA -1.212 60.099 61.300 0.019 0.000 1.032 3 I CB 2.122 40.135 38.000 0.022 0.000 1.244 3 I HN 0.716 nan 8.210 nan 0.000 0.421 4 M N 3.733 123.352 119.600 0.031 0.000 2.578 4 M HA 0.940 5.420 4.480 -0.000 0.000 0.276 4 M C -1.836 174.516 176.300 0.086 0.000 1.245 4 M CA -0.705 54.624 55.300 0.049 0.000 0.871 4 M CB 2.461 35.108 32.600 0.078 0.000 1.722 4 M HN 0.772 nan 8.290 nan 0.000 0.473 5 A N 1.675 124.561 122.820 0.110 0.000 2.381 5 A HA 0.789 5.109 4.320 -0.000 0.000 0.299 5 A C -1.352 176.355 177.584 0.206 0.000 1.049 5 A CA -0.704 51.414 52.037 0.136 0.000 0.715 5 A CB 1.676 20.738 19.000 0.103 0.000 1.222 5 A HN 0.715 nan 8.150 nan 0.000 0.428 6 V N 2.256 122.318 119.914 0.247 0.000 2.531 6 V HA 0.611 4.731 4.120 -0.000 0.000 0.301 6 V C 0.469 176.763 176.094 0.333 0.000 1.034 6 V CA -0.328 62.162 62.300 0.317 0.000 0.865 6 V CB 1.721 33.754 31.823 0.350 0.000 0.995 6 V HN 1.052 nan 8.190 nan 0.000 0.424 7 T N 2.519 117.274 114.554 0.334 0.000 2.889 7 T HA 0.772 5.122 4.350 -0.000 0.000 0.291 7 T C -0.450 174.491 174.700 0.401 0.000 0.995 7 T CA -0.287 62.005 62.100 0.320 0.000 1.092 7 T CB 1.064 70.051 68.868 0.198 0.000 0.954 7 T HN 0.644 nan 8.240 nan 0.000 0.506 8 F N 0.188 120.176 119.950 0.063 0.000 3.117 8 F HA 0.645 5.172 4.527 0.000 0.000 0.345 8 F C 1.497 177.300 175.800 0.005 0.000 1.278 8 F CA -1.550 56.451 58.000 0.001 0.000 1.035 8 F CB 1.046 40.028 39.000 -0.030 0.000 1.531 8 F HN 0.610 nan 8.300 nan 0.000 0.515 9 K N 0.014 120.408 120.400 -0.010 0.000 1.985 9 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 9 K C 0.895 177.258 176.600 -0.394 0.000 1.047 9 K CA 2.391 58.594 56.287 -0.140 0.000 0.932 9 K CB -0.547 31.956 32.500 0.006 0.000 0.716 9 K HN 0.666 nan 8.250 nan 0.000 0.439 10 D N -0.417 119.537 120.400 -0.744 0.000 2.363 10 D HA 0.099 4.739 4.640 -0.000 0.000 0.226 10 D C 0.826 176.630 176.300 -0.827 0.000 1.020 10 D CA 0.917 54.521 54.000 -0.661 0.000 0.892 10 D CB 0.908 41.504 40.800 -0.339 0.000 0.900 10 D HN 0.549 nan 8.370 nan 0.000 0.531 11 G N -1.125 107.057 108.800 -1.030 0.000 2.152 11 G HA2 0.096 4.056 3.960 -0.000 0.000 0.058 11 G HA3 0.096 4.056 3.960 -0.000 0.000 0.058 11 G C -1.358 173.417 174.900 -0.207 0.000 0.966 11 G CA -0.022 44.842 45.100 -0.393 0.000 1.149 11 G HN 0.251 nan 8.290 nan 0.000 0.402 12 V N 0.615 120.603 119.914 0.124 0.000 3.120 12 V HA 0.762 4.882 4.120 -0.000 0.000 0.303 12 V C -1.408 174.895 176.094 0.348 0.000 1.238 12 V CA -0.782 61.726 62.300 0.347 0.000 1.008 12 V CB 1.934 33.893 31.823 0.225 0.000 1.064 12 V HN 0.819 nan 8.190 nan 0.000 0.434 13 I N 5.099 125.831 120.570 0.269 0.000 2.647 13 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 13 I C -1.447 174.724 176.117 0.090 0.000 1.078 13 I CA -0.812 60.554 61.300 0.111 0.000 1.048 13 I CB 2.048 40.055 38.000 0.012 0.000 1.239 13 I HN 0.352 nan 8.210 nan 0.000 0.421 14 L N 4.419 125.663 121.223 0.034 0.000 2.341 14 L HA 0.859 5.199 4.340 -0.000 0.000 0.278 14 L C 0.231 177.118 176.870 0.028 0.000 1.005 14 L CA -0.039 54.833 54.840 0.053 0.000 0.818 14 L CB 1.900 44.000 42.059 0.068 0.000 1.259 14 L HN 0.713 nan 8.230 nan 0.000 0.418 15 G N 1.086 109.912 108.800 0.044 0.000 2.619 15 G HA2 0.915 4.875 3.960 -0.000 0.000 0.296 15 G HA3 0.915 4.875 3.960 -0.000 0.000 0.296 15 G C -1.870 173.050 174.900 0.033 0.000 1.334 15 G CA -0.279 44.837 45.100 0.026 0.000 0.934 15 G HN 0.837 nan 8.290 nan 0.000 0.476 16 A N 0.651 123.487 122.820 0.026 0.000 2.608 16 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 16 A C -0.434 177.161 177.584 0.019 0.000 1.066 16 A CA -0.419 51.634 52.037 0.028 0.000 0.676 16 A CB 1.234 20.259 19.000 0.042 0.000 1.277 16 A HN 0.893 nan 8.150 nan 0.000 0.413 17 D N -0.034 120.376 120.400 0.017 0.000 2.348 17 D HA 0.375 5.015 4.640 -0.000 0.000 0.272 17 D C 0.502 176.810 176.300 0.012 0.000 1.237 17 D CA 0.527 54.532 54.000 0.009 0.000 1.042 17 D CB 0.600 41.406 40.800 0.009 0.000 1.117 17 D HN 1.035 nan 8.370 nan 0.000 0.548 18 S N -1.908 113.795 115.700 0.005 0.000 2.701 18 S HA 0.222 4.692 4.470 -0.000 0.000 0.228 18 S C -0.200 174.397 174.600 -0.005 0.000 0.948 18 S CA -0.932 57.272 58.200 0.005 0.000 1.129 18 S CB -0.049 63.154 63.200 0.004 0.000 1.352 18 S HN 0.586 nan 8.310 nan 0.000 0.446 19 R N 1.557 122.054 120.500 -0.006 0.000 2.476 19 R HA 0.569 4.909 4.340 -0.000 0.000 0.305 19 R C -1.278 175.012 176.300 -0.016 0.000 0.965 19 R CA -0.162 55.926 56.100 -0.020 0.000 0.867 19 R CB 1.373 31.661 30.300 -0.020 0.000 1.176 19 R HN 0.404 nan 8.270 nan 0.000 0.447 20 T N 1.201 115.735 114.554 -0.032 0.000 2.779 20 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 20 T C -0.044 174.628 174.700 -0.048 0.000 0.987 20 T CA -0.763 61.323 62.100 -0.024 0.000 0.966 20 T CB 1.586 70.445 68.868 -0.015 0.000 0.933 20 T HN 0.608 nan 8.240 nan 0.000 0.442 21 T N -0.874 113.666 114.554 -0.023 0.000 2.908 21 T HA 0.725 5.075 4.350 -0.000 0.000 0.290 21 T C -0.255 174.458 174.700 0.021 0.000 1.034 21 T CA -0.974 61.114 62.100 -0.020 0.000 1.010 21 T CB 1.611 70.481 68.868 0.002 0.000 1.068 21 T HN 0.690 nan 8.240 nan 0.000 0.481 22 T N -0.188 114.400 114.554 0.056 0.000 2.977 22 T HA 0.675 5.025 4.350 -0.000 0.000 0.346 22 T C 1.002 175.766 174.700 0.106 0.000 1.140 22 T CA -0.169 61.984 62.100 0.087 0.000 1.040 22 T CB 0.353 69.297 68.868 0.127 0.000 1.046 22 T HN 1.670 nan 8.240 nan 0.000 0.494 23 G N 2.964 111.809 108.800 0.075 0.000 2.536 23 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.277 23 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.277 23 G C 0.826 175.775 174.900 0.080 0.000 1.155 23 G CA 0.016 45.160 45.100 0.074 0.000 0.960 23 G HN 1.613 nan 8.290 nan 0.000 0.544 24 A N -0.978 121.902 122.820 0.099 0.000 2.430 24 A HA 0.618 4.938 4.320 -0.000 0.000 0.243 24 A C 0.400 178.070 177.584 0.143 0.000 1.254 24 A CA 0.863 52.958 52.037 0.096 0.000 0.914 24 A CB 0.084 19.132 19.000 0.080 0.000 0.998 24 A HN 1.457 nan 8.150 nan 0.000 0.515 25 Y N 0.358 120.668 120.300 0.016 0.000 2.308 25 Y HA 0.545 5.095 4.550 -0.000 0.000 0.329 25 Y C -0.169 175.740 175.900 0.015 0.000 1.111 25 Y CA -1.582 56.526 58.100 0.014 0.000 1.179 25 Y CB 0.567 39.035 38.460 0.012 0.000 1.201 25 Y HN 0.135 nan 8.280 nan 0.000 0.483 26 I N 7.563 127.826 120.570 -0.513 0.000 2.256 26 I HA 0.173 4.343 4.170 -0.000 0.000 0.294 26 I C 1.140 176.788 176.117 -0.781 0.000 1.127 26 I CA -0.007 61.020 61.300 -0.453 0.000 1.247 26 I CB 0.557 38.397 38.000 -0.266 0.000 1.460 26 I HN 0.908 nan 8.210 nan 0.000 0.511 27 A N 5.483 127.972 122.820 -0.552 0.000 1.883 27 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 27 A C 1.101 178.551 177.584 -0.224 0.000 1.186 27 A CA 1.648 53.465 52.037 -0.367 0.000 0.624 27 A CB -0.171 18.774 19.000 -0.093 0.000 0.822 27 A HN 0.663 nan 8.150 nan 0.000 0.444 28 N N -1.582 117.022 118.700 -0.159 0.000 2.371 28 N HA 0.286 5.026 4.740 -0.000 0.000 0.291 28 N C 0.203 175.662 175.510 -0.086 0.000 1.053 28 N CA -0.470 52.526 53.050 -0.091 0.000 0.870 28 N CB 1.393 39.855 38.487 -0.043 0.000 1.503 28 N HN 0.342 nan 8.380 nan 0.000 0.485 29 R N 1.237 121.694 120.500 -0.072 0.000 2.334 29 R HA 0.208 4.548 4.340 -0.000 0.000 0.212 29 R C 0.249 176.531 176.300 -0.030 0.000 0.897 29 R CA 0.311 56.378 56.100 -0.056 0.000 1.056 29 R CB -0.084 30.181 30.300 -0.058 0.000 1.046 29 R HN 0.204 nan 8.270 nan 0.000 0.513 30 V N -1.158 118.744 119.914 -0.021 0.000 2.804 30 V HA 0.338 4.458 4.120 -0.000 0.000 0.360 30 V C -0.202 175.895 176.094 0.004 0.000 1.282 30 V CA -0.768 61.528 62.300 -0.006 0.000 1.274 30 V CB 0.238 32.060 31.823 -0.002 0.000 1.415 30 V HN 0.013 nan 8.190 nan 0.000 0.610 31 T N 1.772 116.327 114.554 0.003 0.000 2.802 31 T HA 0.273 4.623 4.350 -0.000 0.000 0.305 31 T C -0.299 174.418 174.700 0.029 0.000 1.053 31 T CA 0.621 62.729 62.100 0.014 0.000 1.058 31 T CB 1.140 70.014 68.868 0.010 0.000 0.988 31 T HN 0.684 nan 8.240 nan 0.000 0.539 32 D N 0.289 120.715 120.400 0.042 0.000 2.471 32 D HA 0.275 4.915 4.640 -0.000 0.000 0.245 32 D C 0.196 176.539 176.300 0.072 0.000 1.116 32 D CA -0.629 53.410 54.000 0.064 0.000 0.853 32 D CB 0.876 41.723 40.800 0.078 0.000 1.123 32 D HN 0.342 nan 8.370 nan 0.000 0.540 33 K N 2.563 123.009 120.400 0.076 0.000 2.374 33 K HA 0.247 4.567 4.320 -0.000 0.000 0.196 33 K C 0.193 176.860 176.600 0.112 0.000 1.023 33 K CA 0.012 56.345 56.287 0.077 0.000 1.103 33 K CB 0.582 33.117 32.500 0.058 0.000 0.848 33 K HN 0.329 nan 8.250 nan 0.000 0.528 34 L N 1.894 123.214 121.223 0.161 0.000 2.264 34 L HA 0.229 4.569 4.340 -0.000 0.000 0.287 34 L C -0.374 176.678 176.870 0.304 0.000 1.039 34 L CA -0.352 54.653 54.840 0.275 0.000 0.829 34 L CB 1.252 43.501 42.059 0.316 0.000 1.211 34 L HN -0.074 nan 8.230 nan 0.000 0.427 35 T N 2.927 117.603 114.554 0.204 0.000 2.797 35 T HA 0.326 4.676 4.350 -0.000 0.000 0.279 35 T C -0.025 174.502 174.700 -0.288 0.000 0.991 35 T CA -0.588 61.508 62.100 -0.007 0.000 0.979 35 T CB 1.818 70.705 68.868 0.032 0.000 0.943 35 T HN 0.415 nan 8.240 nan 0.000 0.444 36 R N 2.695 122.734 120.500 -0.768 0.000 2.234 36 R HA 0.339 4.679 4.340 -0.000 0.000 0.324 36 R C 0.859 176.875 176.300 -0.474 0.000 1.054 36 R CA -0.161 55.195 56.100 -1.240 0.000 0.912 36 R CB 0.521 30.020 30.300 -1.336 0.000 1.030 36 R HN 0.604 nan 8.270 nan 0.000 0.455 37 V N 0.486 120.241 119.914 -0.265 0.000 3.621 37 V HA 0.305 4.425 4.120 -0.000 0.000 0.263 37 V C -0.030 176.099 176.094 0.057 0.000 1.272 37 V CA 0.215 62.495 62.300 -0.033 0.000 1.080 37 V CB -0.292 31.590 31.823 0.099 0.000 0.816 37 V HN 0.809 nan 8.190 nan 0.000 0.451 38 H N -0.949 118.048 119.070 -0.121 0.000 2.967 38 H HA 0.335 4.891 4.556 -0.000 0.000 0.318 38 H C 0.314 175.653 175.328 0.018 0.000 1.375 38 H CA -0.129 55.903 56.048 -0.026 0.000 1.132 38 H CB 1.289 31.071 29.762 0.034 0.000 1.848 38 H HN -0.069 nan 8.280 nan 0.000 0.524 39 D N 1.007 121.120 120.400 -0.478 0.000 2.154 39 D HA -0.173 4.467 4.640 -0.000 0.000 0.190 39 D C 0.144 176.567 176.300 0.205 0.000 1.003 39 D CA 1.593 55.502 54.000 -0.152 0.000 0.849 39 D CB 0.276 40.921 40.800 -0.258 0.000 0.942 39 D HN 0.304 nan 8.370 nan 0.000 0.446 40 K N -0.200 120.340 120.400 0.233 0.000 2.896 40 K HA 0.363 4.683 4.320 -0.000 0.000 0.210 40 K C -0.486 176.389 176.600 0.459 0.000 1.116 40 K CA -0.075 56.446 56.287 0.391 0.000 1.050 40 K CB 1.056 33.744 32.500 0.312 0.000 0.812 40 K HN 0.057 nan 8.250 nan 0.000 0.462 41 I N 0.888 121.755 120.570 0.495 0.000 2.497 41 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 41 I C -1.225 175.124 176.117 0.387 0.000 1.060 41 I CA -0.805 60.749 61.300 0.423 0.000 1.071 41 I CB 0.996 39.174 38.000 0.296 0.000 1.216 41 I HN 0.000 nan 8.210 nan 0.000 0.442 42 W N 5.819 127.213 121.300 0.157 0.000 2.762 42 W HA 0.735 5.395 4.660 -0.000 0.000 0.355 42 W C -0.195 176.391 176.519 0.112 0.000 1.124 42 W CA -0.804 56.622 57.345 0.136 0.000 1.141 42 W CB 1.560 31.084 29.460 0.108 0.000 1.432 42 W HN 0.568 nan 8.180 nan 0.000 0.586 43 C N -0.625 118.842 119.300 0.278 0.000 3.090 43 C HA 0.863 5.323 4.460 -0.000 0.000 0.305 43 C C -0.719 174.336 174.990 0.109 0.000 1.292 43 C CA -1.048 58.030 59.018 0.100 0.000 1.482 43 C CB 0.852 28.543 27.740 -0.081 0.000 1.897 43 C HN 0.645 nan 8.230 nan 0.000 0.469 44 C N 2.212 121.533 119.300 0.034 0.000 2.322 44 C HA 0.707 5.167 4.460 -0.000 0.000 0.324 44 C C 0.289 175.279 174.990 0.001 0.000 1.284 44 C CA -0.325 58.720 59.018 0.045 0.000 1.606 44 C CB 0.160 27.924 27.740 0.040 0.000 2.251 44 C HN 0.933 nan 8.230 nan 0.000 0.502 45 R N 2.356 122.872 120.500 0.027 0.000 2.255 45 R HA 0.578 4.918 4.340 -0.000 0.000 0.326 45 R C -0.267 176.046 176.300 0.022 0.000 0.986 45 R CA 0.098 56.210 56.100 0.020 0.000 0.847 45 R CB 1.460 31.786 30.300 0.043 0.000 1.111 45 R HN 0.869 nan 8.270 nan 0.000 0.452 46 S N 1.178 116.886 115.700 0.014 0.000 2.542 46 S HA 0.906 5.376 4.470 -0.000 0.000 0.293 46 S C 0.248 174.861 174.600 0.021 0.000 1.089 46 S CA -0.073 58.138 58.200 0.018 0.000 0.961 46 S CB 2.438 65.646 63.200 0.013 0.000 1.062 46 S HN 0.921 nan 8.310 nan 0.000 0.483 47 G N 1.256 110.070 108.800 0.023 0.000 2.341 47 G HA2 0.052 4.012 3.960 -0.000 0.000 0.196 47 G HA3 0.052 4.012 3.960 -0.000 0.000 0.196 47 G C -0.202 174.713 174.900 0.026 0.000 1.231 47 G CA -0.336 44.778 45.100 0.024 0.000 1.155 47 G HN 1.774 nan 8.290 nan 0.000 0.529 48 S N 1.118 116.834 115.700 0.027 0.000 2.481 48 S HA 0.483 4.953 4.470 -0.000 0.000 0.282 48 S C 1.769 176.387 174.600 0.030 0.000 1.243 48 S CA 0.794 59.010 58.200 0.027 0.000 1.078 48 S CB 0.601 63.817 63.200 0.025 0.000 0.916 48 S HN 2.081 nan 8.310 nan 0.000 0.495 49 A N 5.708 128.545 122.820 0.029 0.000 1.940 49 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 49 A C 2.386 179.989 177.584 0.032 0.000 1.176 49 A CA 1.919 53.975 52.037 0.031 0.000 0.631 49 A CB -1.249 17.768 19.000 0.027 0.000 0.814 49 A HN 1.173 nan 8.150 nan 0.000 0.446 50 A N -0.157 122.680 122.820 0.028 0.000 1.873 50 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 50 A C 1.837 179.438 177.584 0.029 0.000 1.186 50 A CA 1.847 53.899 52.037 0.025 0.000 0.616 50 A CB -0.581 18.431 19.000 0.021 0.000 0.823 50 A HN 0.435 nan 8.150 nan 0.000 0.442 51 D N -0.452 119.966 120.400 0.031 0.000 2.117 51 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 51 D C 2.365 178.697 176.300 0.053 0.000 0.987 51 D CA 2.150 56.172 54.000 0.036 0.000 0.829 51 D CB -0.470 40.351 40.800 0.035 0.000 0.961 51 D HN 0.632 nan 8.370 nan 0.000 0.460 52 T N -1.627 112.962 114.554 0.058 0.000 2.851 52 T HA -0.081 4.269 4.350 -0.000 0.000 0.262 52 T C 1.931 176.682 174.700 0.086 0.000 1.043 52 T CA 0.687 62.836 62.100 0.082 0.000 1.140 52 T CB -0.340 68.571 68.868 0.071 0.000 0.872 52 T HN 0.111 nan 8.240 nan 0.000 0.446 53 Q N 1.211 121.047 119.800 0.060 0.000 2.077 53 Q HA -0.080 4.260 4.340 -0.000 0.000 0.206 53 Q C 2.815 178.843 176.000 0.046 0.000 0.989 53 Q CA 1.702 57.536 55.803 0.051 0.000 0.853 53 Q CB -0.547 28.212 28.738 0.035 0.000 0.907 53 Q HN 0.729 nan 8.270 nan 0.000 0.418 54 A N 1.156 123.999 122.820 0.038 0.000 1.845 54 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 54 A C 2.071 179.672 177.584 0.028 0.000 1.195 54 A CA 1.365 53.416 52.037 0.023 0.000 0.616 54 A CB -0.835 18.175 19.000 0.016 0.000 0.832 54 A HN 0.316 nan 8.150 nan 0.000 0.443 55 I N -0.162 120.440 120.570 0.053 0.000 2.185 55 I HA -0.374 3.796 4.170 -0.000 0.000 0.246 55 I C 2.979 179.116 176.117 0.033 0.000 1.088 55 I CA 1.247 62.581 61.300 0.057 0.000 1.347 55 I CB -0.387 37.700 38.000 0.144 0.000 1.041 55 I HN 0.413 nan 8.210 nan 0.000 0.415 56 A N 0.624 123.516 122.820 0.120 0.000 1.845 56 A HA -0.268 4.052 4.320 -0.000 0.000 0.215 56 A C 1.954 179.551 177.584 0.021 0.000 1.195 56 A CA 2.260 54.369 52.037 0.120 0.000 0.616 56 A CB -0.797 18.295 19.000 0.154 0.000 0.832 56 A HN 0.351 nan 8.150 nan 0.000 0.443 57 D N 0.081 120.496 120.400 0.026 0.000 2.149 57 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 57 D C 1.769 178.082 176.300 0.022 0.000 1.001 57 D CA 1.481 55.491 54.000 0.016 0.000 0.849 57 D CB -0.401 40.402 40.800 0.004 0.000 0.939 57 D HN 0.555 nan 8.370 nan 0.000 0.449 58 I N 0.052 120.624 120.570 0.004 0.000 2.252 58 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 58 I C 2.335 178.531 176.117 0.131 0.000 1.102 58 I CA 0.522 61.852 61.300 0.050 0.000 1.385 58 I CB -0.141 37.872 38.000 0.023 0.000 1.064 58 I HN -0.081 nan 8.210 nan 0.000 0.414 59 V N 0.472 120.330 119.914 -0.092 0.000 2.295 59 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 59 V C 2.492 178.561 176.094 -0.042 0.000 1.049 59 V CA 1.927 64.091 62.300 -0.226 0.000 1.024 59 V CB -0.766 30.584 31.823 -0.789 0.000 0.648 59 V HN 0.498 nan 8.190 nan 0.000 0.447 60 Q N -0.734 119.058 119.800 -0.012 0.000 2.096 60 Q HA -0.310 4.030 4.340 -0.000 0.000 0.208 60 Q C 2.254 178.316 176.000 0.104 0.000 0.993 60 Q CA 2.779 58.606 55.803 0.040 0.000 0.862 60 Q CB -0.363 28.398 28.738 0.038 0.000 0.915 60 Q HN 0.824 nan 8.270 nan 0.000 0.416 61 Y N -0.268 120.030 120.300 -0.005 0.000 2.114 61 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 61 Y C 2.238 178.132 175.900 -0.010 0.000 1.143 61 Y CA 2.044 60.135 58.100 -0.015 0.000 1.135 61 Y CB -0.629 37.808 38.460 -0.039 0.000 0.980 61 Y HN 0.243 nan 8.280 nan 0.000 0.499 62 H N 0.556 119.697 119.070 0.119 0.000 2.394 62 H HA -0.206 4.350 4.556 -0.000 0.000 0.297 62 H C 2.219 177.478 175.328 -0.114 0.000 1.113 62 H CA 2.281 58.294 56.048 -0.059 0.000 1.277 62 H CB -0.171 29.607 29.762 0.025 0.000 1.370 62 H HN 0.430 nan 8.280 nan 0.000 0.506 63 L N 0.066 121.299 121.223 0.016 0.000 2.109 63 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 63 L C 2.574 179.412 176.870 -0.053 0.000 1.086 63 L CA 0.864 55.662 54.840 -0.069 0.000 0.760 63 L CB -0.411 41.541 42.059 -0.178 0.000 0.910 63 L HN 0.242 nan 8.230 nan 0.000 0.437 64 E N 0.731 120.900 120.200 -0.051 0.000 2.085 64 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 64 E C 2.273 178.815 176.600 -0.097 0.000 0.994 64 E CA 1.244 57.625 56.400 -0.031 0.000 0.801 64 E CB 0.006 29.687 29.700 -0.032 0.000 0.743 64 E HN 0.304 nan 8.360 nan 0.000 0.453 65 L N -0.182 120.904 121.223 -0.229 0.000 2.056 65 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 65 L C 2.250 179.054 176.870 -0.109 0.000 1.078 65 L CA 1.493 56.180 54.840 -0.254 0.000 0.749 65 L CB -0.450 41.336 42.059 -0.454 0.000 0.901 65 L HN 0.264 nan 8.230 nan 0.000 0.433 66 Y N 0.061 120.300 120.300 -0.102 0.000 2.114 66 Y HA -0.360 4.190 4.550 0.000 0.000 0.282 66 Y C 2.434 178.357 175.900 0.038 0.000 1.165 66 Y CA 2.514 60.657 58.100 0.072 0.000 1.148 66 Y CB -0.633 37.852 38.460 0.042 0.000 0.972 66 Y HN 0.176 nan 8.280 nan 0.000 0.504 67 T N -0.442 114.214 114.554 0.170 0.000 2.607 67 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 67 T C 2.079 176.743 174.700 -0.060 0.000 1.049 67 T CA 1.969 64.126 62.100 0.096 0.000 1.162 67 T CB -0.719 68.227 68.868 0.130 0.000 0.863 67 T HN 0.385 nan 8.240 nan 0.000 0.424 68 S N 1.273 116.915 115.700 -0.098 0.000 2.389 68 S HA -0.225 4.245 4.470 -0.000 0.000 0.231 68 S C 2.216 176.660 174.600 -0.260 0.000 1.052 68 S CA 1.558 59.669 58.200 -0.149 0.000 1.053 68 S CB -0.365 62.744 63.200 -0.151 0.000 0.886 68 S HN 0.592 nan 8.310 nan 0.000 0.456 69 Q N -1.455 118.067 119.800 -0.463 0.000 2.204 69 Q HA 0.130 4.470 4.340 -0.000 0.000 0.198 69 Q C -0.078 175.417 176.000 -0.842 0.000 0.946 69 Q CA 0.658 55.986 55.803 -0.791 0.000 0.859 69 Q CB 0.201 28.120 28.738 -1.364 0.000 0.946 69 Q HN 0.587 nan 8.270 nan 0.000 0.474 73 T N 3.190 117.873 114.554 0.215 0.000 2.908 73 T HA 0.383 4.733 4.350 -0.000 0.000 0.301 73 T C -1.846 172.993 174.700 0.231 0.000 1.019 73 T CA 0.194 62.444 62.100 0.251 0.000 1.152 73 T CB 0.832 69.839 68.868 0.233 0.000 0.966 73 T HN 0.465 nan 8.240 nan 0.000 0.540 74 P HA 0.247 nan 4.420 nan 0.000 0.284 74 P C -0.253 176.988 177.300 -0.098 0.000 1.253 74 P CA -0.649 62.346 63.100 -0.176 0.000 0.800 74 P CB 0.873 32.242 31.700 -0.553 0.000 0.961 75 S N 1.270 116.899 115.700 -0.118 0.000 2.624 75 S HA 0.132 4.602 4.470 -0.000 0.000 0.263 75 S C 1.343 175.898 174.600 -0.075 0.000 1.287 75 S CA -0.144 58.023 58.200 -0.055 0.000 0.990 75 S CB -0.310 62.861 63.200 -0.049 0.000 0.950 75 S HN 0.474 nan 8.310 nan 0.000 0.561 76 T N 0.653 115.206 114.554 -0.002 0.000 2.777 76 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 76 T C 1.675 176.268 174.700 -0.179 0.000 1.040 76 T CA 1.489 63.602 62.100 0.020 0.000 1.141 76 T CB -0.561 68.421 68.868 0.191 0.000 0.868 76 T HN 0.848 nan 8.240 nan 0.000 0.444 77 E N 0.431 120.512 120.200 -0.199 0.000 2.171 77 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 77 E C 1.946 178.342 176.600 -0.340 0.000 0.997 77 E CA 1.308 57.454 56.400 -0.424 0.000 0.810 77 E CB -0.059 29.555 29.700 -0.143 0.000 0.738 77 E HN 0.352 nan 8.360 nan 0.000 0.467 78 T N 0.008 114.410 114.554 -0.253 0.000 2.770 78 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 78 T C 1.794 176.335 174.700 -0.264 0.000 1.039 78 T CA 1.176 63.108 62.100 -0.279 0.000 1.142 78 T CB -0.267 68.373 68.868 -0.380 0.000 0.868 78 T HN 0.367 nan 8.240 nan 0.000 0.435 79 A N 1.477 124.164 122.820 -0.221 0.000 1.917 79 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 79 A C 2.568 180.154 177.584 0.004 0.000 1.182 79 A CA 2.141 54.111 52.037 -0.111 0.000 0.633 79 A CB -1.087 17.920 19.000 0.012 0.000 0.819 79 A HN 0.526 nan 8.150 nan 0.000 0.448 80 A N -1.173 121.584 122.820 -0.106 0.000 1.898 80 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 80 A C 2.460 179.996 177.584 -0.079 0.000 1.181 80 A CA 2.028 54.005 52.037 -0.100 0.000 0.620 80 A CB -1.018 17.648 19.000 -0.556 0.000 0.819 80 A HN 0.554 nan 8.150 nan 0.000 0.442 81 S N -0.653 114.941 115.700 -0.176 0.000 2.400 81 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 81 S C 1.873 176.403 174.600 -0.117 0.000 1.025 81 S CA 1.605 59.720 58.200 -0.142 0.000 0.993 81 S CB -0.493 62.612 63.200 -0.158 0.000 0.808 81 S HN 0.307 nan 8.310 nan 0.000 0.478 82 V N 0.968 120.790 119.914 -0.153 0.000 2.244 82 V HA -0.085 4.035 4.120 -0.000 0.000 0.244 82 V C 2.004 177.991 176.094 -0.178 0.000 1.042 82 V CA 1.919 64.077 62.300 -0.236 0.000 1.006 82 V CB -0.995 30.617 31.823 -0.352 0.000 0.641 82 V HN 0.451 nan 8.190 nan 0.000 0.446 83 F N 0.964 120.849 119.950 -0.109 0.000 2.043 83 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 83 F C 2.543 178.316 175.800 -0.045 0.000 1.118 83 F CA 2.504 60.466 58.000 -0.063 0.000 1.202 83 F CB -0.696 38.277 39.000 -0.046 0.000 0.965 83 F HN 0.084 nan 8.300 nan 0.000 0.482 84 K N 0.389 120.883 120.400 0.156 0.000 2.001 84 K HA -0.314 4.006 4.320 -0.000 0.000 0.214 84 K C 2.101 178.746 176.600 0.075 0.000 1.050 84 K CA 2.106 58.441 56.287 0.079 0.000 0.934 84 K CB -0.447 32.046 32.500 -0.011 0.000 0.718 84 K HN 0.128 nan 8.250 nan 0.000 0.443 85 E N 0.835 121.042 120.200 0.013 0.000 2.065 85 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 85 E C 2.054 178.683 176.600 0.049 0.000 1.016 85 E CA 1.980 58.391 56.400 0.018 0.000 0.818 85 E CB -0.330 29.337 29.700 -0.056 0.000 0.749 85 E HN 0.396 nan 8.360 nan 0.000 0.453 86 L N -0.546 120.676 121.223 -0.000 0.000 1.970 86 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 86 L C 2.693 179.599 176.870 0.060 0.000 1.071 86 L CA 1.581 56.425 54.840 0.006 0.000 0.751 86 L CB -0.713 41.326 42.059 -0.033 0.000 0.889 86 L HN 0.341 nan 8.230 nan 0.000 0.432 87 C N -1.254 118.108 119.300 0.103 0.000 2.401 87 C HA -0.260 4.200 4.460 -0.000 0.000 0.276 87 C C 2.739 177.799 174.990 0.116 0.000 1.233 87 C CA 0.933 60.018 59.018 0.112 0.000 1.753 87 C CB -0.970 26.853 27.740 0.138 0.000 2.029 87 C HN 0.529 nan 8.230 nan 0.000 0.478 88 Y N 1.497 121.806 120.300 0.015 0.000 2.243 88 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 88 Y C 2.430 178.332 175.900 0.003 0.000 1.124 88 Y CA 1.838 59.942 58.100 0.007 0.000 1.159 88 Y CB -0.238 38.221 38.460 -0.002 0.000 1.008 88 Y HN 0.167 nan 8.280 nan 0.000 0.527 89 E N 0.463 120.702 120.200 0.066 0.000 2.204 89 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 89 E C 0.699 177.240 176.600 -0.098 0.000 0.989 89 E CA 1.245 57.626 56.400 -0.032 0.000 0.824 89 E CB -0.151 29.585 29.700 0.060 0.000 0.756 89 E HN 0.476 nan 8.360 nan 0.000 0.477 90 N N 0.129 118.791 118.700 -0.063 0.000 2.275 90 N HA 0.011 4.751 4.740 -0.000 0.000 0.236 90 N C 0.667 176.141 175.510 -0.060 0.000 1.154 90 N CA 0.040 53.058 53.050 -0.053 0.000 0.866 90 N CB 0.548 39.025 38.487 -0.018 0.000 1.093 90 N HN 0.235 nan 8.380 nan 0.000 0.515 91 K N 0.075 120.412 120.400 -0.105 0.000 2.107 91 K HA -0.159 4.161 4.320 -0.000 0.000 0.211 91 K C 0.276 176.843 176.600 -0.055 0.000 1.049 91 K CA 1.051 57.290 56.287 -0.080 0.000 0.927 91 K CB -0.235 32.185 32.500 -0.134 0.000 0.714 91 K HN -0.049 nan 8.250 nan 0.000 0.452 95 L N 0.279 121.503 121.223 0.000 0.000 2.434 95 L HA 0.594 4.934 4.340 -0.000 0.000 0.260 95 L C -0.451 176.428 176.870 0.015 0.000 0.983 95 L CA -0.392 54.455 54.840 0.012 0.000 0.820 95 L CB 2.573 44.644 42.059 0.021 0.000 1.361 95 L HN -0.169 nan 8.230 nan 0.000 0.410 96 T N 1.715 116.281 114.554 0.021 0.000 3.209 96 T HA 0.688 5.038 4.350 -0.000 0.000 0.366 96 T C -0.752 173.965 174.700 0.028 0.000 1.293 96 T CA -0.445 61.668 62.100 0.021 0.000 1.417 96 T CB 1.000 69.879 68.868 0.017 0.000 1.013 96 T HN 0.627 nan 8.240 nan 0.000 0.572 97 A N 1.364 124.204 122.820 0.033 0.000 2.455 97 A HA 0.921 5.241 4.320 -0.000 0.000 0.300 97 A C -0.166 177.439 177.584 0.033 0.000 1.040 97 A CA -0.892 51.168 52.037 0.038 0.000 0.697 97 A CB 1.698 20.732 19.000 0.056 0.000 1.265 97 A HN 0.733 nan 8.150 nan 0.000 0.407 98 G N 1.076 109.888 108.800 0.020 0.000 2.683 98 G HA2 0.607 4.567 3.960 -0.000 0.000 0.299 98 G HA3 0.607 4.567 3.960 -0.000 0.000 0.299 98 G C -1.091 173.798 174.900 -0.019 0.000 1.432 98 G CA -0.298 44.807 45.100 0.010 0.000 0.978 98 G HN 0.654 nan 8.290 nan 0.000 0.513 99 I N 1.850 122.385 120.570 -0.058 0.000 2.608 99 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 99 I C -0.570 175.456 176.117 -0.151 0.000 1.049 99 I CA -0.954 60.258 61.300 -0.147 0.000 1.063 99 I CB 2.757 40.557 38.000 -0.334 0.000 1.248 99 I HN 0.230 nan 8.210 nan 0.000 0.424 100 I N 5.475 125.965 120.570 -0.133 0.000 2.406 100 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 100 I C -0.719 175.344 176.117 -0.090 0.000 0.999 100 I CA -0.891 60.366 61.300 -0.073 0.000 1.124 100 I CB 1.889 39.877 38.000 -0.020 0.000 1.289 100 I HN 0.140 nan 8.210 nan 0.000 0.441 101 V N 5.055 124.945 119.914 -0.040 0.000 2.435 101 V HA 0.805 4.925 4.120 -0.000 0.000 0.290 101 V C 0.130 176.330 176.094 0.177 0.000 1.030 101 V CA -0.532 61.784 62.300 0.026 0.000 0.881 101 V CB 1.421 33.263 31.823 0.031 0.000 0.983 101 V HN 0.828 nan 8.190 nan 0.000 0.445 102 A N 3.116 126.063 122.820 0.212 0.000 2.374 102 A HA 0.982 5.302 4.320 -0.000 0.000 0.305 102 A C -0.086 177.666 177.584 0.279 0.000 1.053 102 A CA -0.045 52.130 52.037 0.230 0.000 0.726 102 A CB 1.878 20.993 19.000 0.192 0.000 1.229 102 A HN 1.272 nan 8.150 nan 0.000 0.431 103 G N -0.299 108.660 108.800 0.265 0.000 2.690 103 G HA2 0.566 4.526 3.960 -0.000 0.000 0.291 103 G HA3 0.566 4.526 3.960 -0.000 0.000 0.291 103 G C -1.911 173.147 174.900 0.263 0.000 1.403 103 G CA -0.461 44.807 45.100 0.280 0.000 0.864 103 G HN 0.865 nan 8.290 nan 0.000 0.480 104 Y N 1.050 121.432 120.300 0.136 0.000 2.468 104 Y HA 0.438 4.988 4.550 -0.000 0.000 0.342 104 Y C 1.539 177.491 175.900 0.087 0.000 1.021 104 Y CA -0.619 57.530 58.100 0.082 0.000 1.079 104 Y CB 1.937 40.428 38.460 0.050 0.000 1.226 104 Y HN 0.654 nan 8.280 nan 0.000 0.460 105 K N 1.769 122.094 120.400 -0.125 0.000 3.529 105 K HA -0.409 3.911 4.320 -0.000 0.000 0.208 105 K C 0.384 176.934 176.600 -0.084 0.000 0.838 105 K CA 2.573 58.815 56.287 -0.074 0.000 0.807 105 K CB -0.696 31.777 32.500 -0.045 0.000 1.772 105 K HN 0.920 nan 8.250 nan 0.000 0.591 106 N N 0.920 119.548 118.700 -0.119 0.000 2.336 106 N HA -0.010 4.730 4.740 -0.000 0.000 0.189 106 N C 0.890 176.332 175.510 -0.114 0.000 1.113 106 N CA 0.764 53.759 53.050 -0.091 0.000 0.858 106 N CB 0.602 39.056 38.487 -0.054 0.000 0.970 106 N HN 0.362 nan 8.380 nan 0.000 0.471 107 K N -0.426 119.846 120.400 -0.214 0.000 1.941 107 K HA -0.196 4.124 4.320 -0.000 0.000 0.187 107 K C 0.236 176.776 176.600 -0.101 0.000 1.490 107 K CA 1.371 57.580 56.287 -0.130 0.000 0.446 107 K CB -1.507 30.986 32.500 -0.012 0.000 0.688 107 K HN 0.226 nan 8.250 nan 0.000 0.803 108 G N 0.836 109.682 108.800 0.076 0.000 2.412 108 G HA2 0.546 4.506 3.960 -0.000 0.000 0.318 108 G HA3 0.546 4.506 3.960 -0.000 0.000 0.318 108 G C -1.204 173.737 174.900 0.068 0.000 1.146 108 G CA -0.250 44.928 45.100 0.130 0.000 0.882 108 G HN 0.455 nan 8.290 nan 0.000 0.501 109 E N -0.487 119.767 120.200 0.090 0.000 2.331 109 E HA 0.470 4.820 4.350 -0.000 0.000 0.275 109 E C -1.451 175.163 176.600 0.023 0.000 0.895 109 E CA -0.666 55.749 56.400 0.025 0.000 0.753 109 E CB 3.078 32.827 29.700 0.081 0.000 1.216 109 E HN 0.258 nan 8.360 nan 0.000 0.434 110 V N 2.871 122.691 119.914 -0.158 0.000 2.588 110 V HA 0.454 4.574 4.120 -0.000 0.000 0.304 110 V C -1.460 174.407 176.094 -0.378 0.000 1.042 110 V CA -0.722 61.511 62.300 -0.112 0.000 0.877 110 V CB 1.143 32.951 31.823 -0.025 0.000 0.996 110 V HN 0.575 nan 8.190 nan 0.000 0.425 111 Y N 1.426 121.735 120.300 0.014 0.000 2.462 111 Y HA 0.652 5.202 4.550 -0.000 0.000 0.346 111 Y C 0.314 176.201 175.900 -0.021 0.000 0.976 111 Y CA -0.633 57.466 58.100 -0.001 0.000 1.044 111 Y CB 2.471 40.928 38.460 -0.006 0.000 1.230 111 Y HN 0.511 nan 8.280 nan 0.000 0.455 112 T N 4.235 118.875 114.554 0.142 0.000 2.812 112 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 112 T C -1.137 173.642 174.700 0.133 0.000 0.990 112 T CA -0.445 61.708 62.100 0.088 0.000 0.960 112 T CB 0.134 69.030 68.868 0.048 0.000 0.948 112 T HN 0.459 nan 8.240 nan 0.000 0.438 113 I N 9.094 129.700 120.570 0.061 0.000 2.388 113 I HA 0.346 4.516 4.170 -0.000 0.000 0.281 113 I C -1.888 174.273 176.117 0.074 0.000 1.046 113 I CA -2.068 59.273 61.300 0.067 0.000 1.187 113 I CB 1.597 39.612 38.000 0.026 0.000 1.351 113 I HN 0.438 nan 8.210 nan 0.000 0.472 114 P HA 0.066 nan 4.420 nan 0.000 0.277 114 P C 1.077 178.427 177.300 0.083 0.000 1.276 114 P CA -0.509 62.648 63.100 0.094 0.000 0.788 114 P CB 1.353 33.124 31.700 0.120 0.000 1.114 115 L N 1.343 122.602 121.223 0.061 0.000 1.997 115 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 115 L C 2.647 179.558 176.870 0.067 0.000 1.074 115 L CA 2.925 57.796 54.840 0.053 0.000 0.763 115 L CB -1.816 40.264 42.059 0.035 0.000 0.890 115 L HN 0.629 nan 8.230 nan 0.000 0.434 116 G N -2.245 106.605 108.800 0.083 0.000 2.586 116 G HA2 0.109 4.069 3.960 -0.000 0.000 0.215 116 G HA3 0.109 4.069 3.960 -0.000 0.000 0.215 116 G C 1.182 176.178 174.900 0.161 0.000 1.128 116 G CA 0.690 45.851 45.100 0.101 0.000 0.774 116 G HN 0.920 nan 8.290 nan 0.000 0.543 117 G N -0.775 108.118 108.800 0.155 0.000 2.141 117 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.231 117 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.231 117 G C 0.593 175.581 174.900 0.146 0.000 0.984 117 G CA 0.736 45.955 45.100 0.198 0.000 0.660 117 G HN 1.472 nan 8.290 nan 0.000 0.525 118 S N -0.994 114.769 115.700 0.105 0.000 2.632 118 S HA 0.799 5.269 4.470 -0.000 0.000 0.267 118 S C 0.153 174.650 174.600 -0.171 0.000 1.276 118 S CA -0.073 58.106 58.200 -0.035 0.000 0.998 118 S CB 2.559 65.785 63.200 0.043 0.000 0.953 118 S HN 1.286 nan 8.310 nan 0.000 0.547 119 V N 1.615 121.287 119.914 -0.404 0.000 2.680 119 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 119 V C -0.761 174.905 176.094 -0.714 0.000 1.052 119 V CA -0.751 61.340 62.300 -0.348 0.000 0.908 119 V CB 1.443 33.190 31.823 -0.126 0.000 1.001 119 V HN 1.002 nan 8.190 nan 0.000 0.431 120 H N 2.183 121.305 119.070 0.088 0.000 2.856 120 H HA 0.455 5.011 4.556 -0.000 0.000 0.355 120 H C -0.981 174.358 175.328 0.019 0.000 1.079 120 H CA -0.754 55.320 56.048 0.044 0.000 1.240 120 H CB 2.721 32.482 29.762 -0.003 0.000 1.701 120 H HN 0.651 nan 8.280 nan 0.000 0.527 121 K N 3.825 124.239 120.400 0.024 0.000 2.183 121 K HA 0.619 4.939 4.320 -0.000 0.000 0.274 121 K C -1.129 175.377 176.600 -0.156 0.000 1.009 121 K CA -0.386 55.745 56.287 -0.260 0.000 0.888 121 K CB 0.788 33.093 32.500 -0.325 0.000 1.078 121 K HN 0.499 nan 8.250 nan 0.000 0.459 122 L N 3.908 125.011 121.223 -0.199 0.000 2.600 122 L HA 0.372 4.712 4.340 -0.000 0.000 0.257 122 L C -2.132 174.684 176.870 -0.089 0.000 1.048 122 L CA -2.081 52.685 54.840 -0.124 0.000 0.869 122 L CB 2.029 43.993 42.059 -0.158 0.000 1.482 122 L HN 0.447 nan 8.230 nan 0.000 0.408 123 P HA -0.064 nan 4.420 nan 0.000 0.219 123 P C -1.189 176.190 177.300 0.131 0.000 1.150 123 P CA 1.266 64.433 63.100 0.112 0.000 0.814 123 P CB 0.111 31.933 31.700 0.203 0.000 0.787 124 Y N -4.212 115.930 120.300 -0.262 0.000 2.677 124 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 124 Y C -1.964 173.822 175.900 -0.189 0.000 1.196 124 Y CA -1.824 56.149 58.100 -0.212 0.000 1.059 124 Y CB 0.538 38.789 38.460 -0.348 0.000 1.315 124 Y HN -0.149 nan 8.280 nan 0.000 0.455 125 A N 2.413 125.028 122.820 -0.341 0.000 2.572 125 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 125 A C -1.568 175.863 177.584 -0.256 0.000 1.072 125 A CA -0.648 51.121 52.037 -0.446 0.000 0.691 125 A CB 1.493 20.350 19.000 -0.239 0.000 1.291 125 A HN 1.266 nan 8.150 nan 0.000 0.404 126 I N -1.823 118.561 120.570 -0.309 0.000 2.730 126 I HA 0.983 5.153 4.170 -0.000 0.000 0.298 126 I C -0.224 175.793 176.117 -0.166 0.000 1.089 126 I CA -0.926 60.253 61.300 -0.202 0.000 1.041 126 I CB 2.137 39.972 38.000 -0.276 0.000 1.235 126 I HN 1.193 nan 8.210 nan 0.000 0.423 127 A N 2.974 125.746 122.820 -0.080 0.000 2.564 127 A HA 0.999 5.319 4.320 -0.000 0.000 0.291 127 A C -0.257 177.325 177.584 -0.004 0.000 1.102 127 A CA -0.317 51.703 52.037 -0.030 0.000 0.660 127 A CB 0.884 19.870 19.000 -0.023 0.000 1.283 127 A HN 2.345 nan 8.150 nan 0.000 0.430 128 G N -1.086 107.720 108.800 0.010 0.000 2.612 128 G HA2 0.336 4.296 3.960 -0.000 0.000 0.686 128 G HA3 0.336 4.296 3.960 -0.000 0.000 0.686 128 G C 0.706 175.613 174.900 0.011 0.000 1.274 128 G CA 0.402 45.511 45.100 0.015 0.000 0.849 128 G HN 2.167 nan 8.290 nan 0.000 0.595 129 S N -0.618 115.090 115.700 0.013 0.000 2.368 129 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 129 S C 2.586 177.163 174.600 -0.039 0.000 1.030 129 S CA 2.143 60.337 58.200 -0.011 0.000 0.999 129 S CB -0.562 62.654 63.200 0.027 0.000 0.844 129 S HN 2.191 nan 8.310 nan 0.000 0.459 130 G N 1.774 110.609 108.800 0.059 0.000 2.535 130 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 130 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 130 G C 1.603 176.550 174.900 0.079 0.000 1.122 130 G CA 1.017 46.208 45.100 0.152 0.000 0.769 130 G HN 0.743 nan 8.290 nan 0.000 0.549 131 S N 1.141 116.853 115.700 0.020 0.000 2.382 131 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 131 S C 2.413 177.121 174.600 0.179 0.000 1.027 131 S CA 2.069 60.297 58.200 0.046 0.000 0.991 131 S CB -1.108 62.111 63.200 0.032 0.000 0.823 131 S HN 0.427 nan 8.310 nan 0.000 0.469 132 T N 0.624 115.176 114.554 -0.002 0.000 2.737 132 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 132 T C 1.341 175.998 174.700 -0.071 0.000 1.040 132 T CA 1.502 63.523 62.100 -0.132 0.000 1.142 132 T CB -0.928 67.635 68.868 -0.508 0.000 0.861 132 T HN 0.441 nan 8.240 nan 0.000 0.456 133 F N 1.871 121.934 119.950 0.188 0.000 2.325 133 F HA 0.282 4.809 4.527 -0.000 0.000 0.299 133 F C 2.094 178.000 175.800 0.176 0.000 1.090 133 F CA -0.415 57.666 58.000 0.134 0.000 1.392 133 F CB -0.645 38.455 39.000 0.167 0.000 1.053 133 F HN 0.311 nan 8.300 nan 0.000 0.521 134 I N -4.614 116.162 120.570 0.343 0.000 3.928 134 I HA 0.100 4.270 4.170 -0.000 0.000 0.335 134 I C 1.379 177.641 176.117 0.242 0.000 1.325 134 I CA -0.008 61.453 61.300 0.267 0.000 1.107 134 I CB -0.940 37.163 38.000 0.170 0.000 1.014 134 I HN -0.048 nan 8.210 nan 0.000 0.400 135 Y N 2.717 123.091 120.300 0.124 0.000 2.207 135 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 135 Y C 2.702 178.689 175.900 0.144 0.000 1.156 135 Y CA 2.045 60.209 58.100 0.108 0.000 1.182 135 Y CB -0.389 38.094 38.460 0.038 0.000 0.979 135 Y HN 0.332 nan 8.280 nan 0.000 0.521 136 G N -1.325 107.655 108.800 0.300 0.000 2.434 136 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.214 136 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.214 136 G C 1.470 176.511 174.900 0.235 0.000 1.202 136 G CA 0.907 46.143 45.100 0.226 0.000 0.788 136 G HN 0.465 nan 8.290 nan 0.000 0.539 137 Y N 0.917 121.300 120.300 0.138 0.000 2.114 137 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 137 Y C 2.947 178.938 175.900 0.151 0.000 1.165 137 Y CA 1.716 59.889 58.100 0.122 0.000 1.148 137 Y CB -0.520 37.996 38.460 0.095 0.000 0.972 137 Y HN 0.264 nan 8.280 nan 0.000 0.504 138 C N -0.032 119.452 119.300 0.306 0.000 2.436 138 C HA -0.194 4.266 4.460 -0.000 0.000 0.277 138 C C 2.458 177.610 174.990 0.270 0.000 1.241 138 C CA 1.593 60.795 59.018 0.306 0.000 1.721 138 C CB -1.277 26.680 27.740 0.361 0.000 2.043 138 C HN 0.683 nan 8.230 nan 0.000 0.472 139 D N 0.065 120.614 120.400 0.249 0.000 2.311 139 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 139 D C 2.210 178.591 176.300 0.134 0.000 0.972 139 D CA 1.144 55.271 54.000 0.212 0.000 0.887 139 D CB 0.086 41.001 40.800 0.192 0.000 0.915 139 D HN 0.327 nan 8.370 nan 0.000 0.497 140 K N -0.130 120.315 120.400 0.075 0.000 2.063 140 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 140 K C 1.546 178.123 176.600 -0.037 0.000 1.039 140 K CA 0.666 56.955 56.287 0.004 0.000 0.957 140 K CB -0.479 31.995 32.500 -0.043 0.000 0.764 140 K HN 0.093 nan 8.250 nan 0.000 0.447 141 N N 0.165 118.799 118.700 -0.110 0.000 2.521 141 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 141 N C -0.173 175.333 175.510 -0.007 0.000 1.146 141 N CA 0.021 53.025 53.050 -0.076 0.000 0.893 141 N CB -0.085 38.261 38.487 -0.235 0.000 0.975 141 N HN 0.017 nan 8.380 nan 0.000 0.451 142 F N 1.286 121.106 119.950 -0.217 0.000 2.404 142 F HA 0.404 4.931 4.527 -0.000 0.000 0.345 142 F C 0.008 175.584 175.800 -0.373 0.000 1.110 142 F CA -0.804 56.847 58.000 -0.582 0.000 1.130 142 F CB 0.544 39.059 39.000 -0.808 0.000 1.129 142 F HN -0.234 nan 8.300 nan 0.000 0.500 143 R N 4.447 124.231 120.500 -1.193 0.000 2.686 143 R HA 0.294 4.634 4.340 -0.000 0.000 0.286 143 R C -0.881 174.715 176.300 -1.175 0.000 0.969 143 R CA -0.982 54.594 56.100 -0.873 0.000 0.898 143 R CB 2.002 32.018 30.300 -0.474 0.000 1.183 143 R HN 0.655 nan 8.270 nan 0.000 0.456 144 E N 1.456 121.231 120.200 -0.709 0.000 2.373 144 E HA 0.051 4.401 4.350 -0.000 0.000 0.263 144 E C -0.526 175.919 176.600 -0.258 0.000 1.073 144 E CA -0.154 55.986 56.400 -0.434 0.000 0.894 144 E CB 0.503 30.118 29.700 -0.141 0.000 1.008 144 E HN 0.553 nan 8.360 nan 0.000 0.420 145 N N 1.304 119.921 118.700 -0.138 0.000 2.708 145 N HA -0.213 4.527 4.740 -0.000 0.000 0.255 145 N C -0.750 174.725 175.510 -0.059 0.000 1.046 145 N CA 0.032 53.047 53.050 -0.058 0.000 0.715 145 N CB -0.954 37.502 38.487 -0.052 0.000 0.895 145 N HN 0.350 nan 8.380 nan 0.000 0.545 146 M N 0.102 119.669 119.600 -0.055 0.000 2.369 146 M HA 0.321 4.801 4.480 -0.000 0.000 0.291 146 M C 1.086 177.437 176.300 0.085 0.000 1.178 146 M CA -0.535 54.723 55.300 -0.070 0.000 0.996 146 M CB 0.940 33.421 32.600 -0.198 0.000 1.472 146 M HN 0.299 nan 8.290 nan 0.000 0.496 147 S N -0.270 115.436 115.700 0.011 0.000 2.652 147 S HA 0.246 4.716 4.470 -0.000 0.000 0.270 147 S C 0.736 175.266 174.600 -0.118 0.000 1.243 147 S CA -0.762 57.474 58.200 0.060 0.000 0.999 147 S CB 1.271 64.471 63.200 -0.000 0.000 0.973 147 S HN 0.811 nan 8.310 nan 0.000 0.544 148 K N 1.167 121.510 120.400 -0.095 0.000 2.009 148 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 148 K C 1.817 178.218 176.600 -0.333 0.000 1.049 148 K CA 2.138 58.152 56.287 -0.456 0.000 0.929 148 K CB -0.570 31.882 32.500 -0.081 0.000 0.714 148 K HN 0.857 nan 8.250 nan 0.000 0.440 149 E N 0.803 120.905 120.200 -0.164 0.000 2.049 149 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 149 E C 2.017 178.534 176.600 -0.138 0.000 1.007 149 E CA 1.822 58.146 56.400 -0.128 0.000 0.809 149 E CB -0.265 29.389 29.700 -0.077 0.000 0.749 149 E HN 0.478 nan 8.360 nan 0.000 0.450 150 E N 0.539 120.660 120.200 -0.133 0.000 2.077 150 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 150 E C 2.248 178.775 176.600 -0.123 0.000 0.989 150 E CA 1.645 57.977 56.400 -0.113 0.000 0.800 150 E CB -0.222 29.410 29.700 -0.115 0.000 0.746 150 E HN 0.247 nan 8.360 nan 0.000 0.452 151 T N 0.984 115.402 114.554 -0.227 0.000 2.746 151 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 151 T C 2.132 176.771 174.700 -0.101 0.000 1.039 151 T CA 1.008 62.981 62.100 -0.211 0.000 1.142 151 T CB -0.267 68.287 68.868 -0.522 0.000 0.866 151 T HN -0.032 nan 8.240 nan 0.000 0.444 152 V N 2.111 121.914 119.914 -0.185 0.000 2.255 152 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 152 V C 2.439 178.476 176.094 -0.095 0.000 1.051 152 V CA 1.947 64.169 62.300 -0.131 0.000 1.018 152 V CB -0.588 31.148 31.823 -0.144 0.000 0.641 152 V HN 0.434 nan 8.190 nan 0.000 0.445 153 D N -0.623 119.705 120.400 -0.121 0.000 2.092 153 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 153 D C 1.907 178.104 176.300 -0.172 0.000 0.994 153 D CA 1.648 55.515 54.000 -0.222 0.000 0.828 153 D CB -0.439 40.222 40.800 -0.231 0.000 0.963 153 D HN 0.475 nan 8.370 nan 0.000 0.450 154 F N 1.488 121.360 119.950 -0.130 0.000 2.091 154 F HA -0.208 4.319 4.527 0.000 0.000 0.299 154 F C 2.180 178.020 175.800 0.067 0.000 1.103 154 F CA 1.360 59.374 58.000 0.024 0.000 1.228 154 F CB -0.291 38.719 39.000 0.016 0.000 0.984 154 F HN -0.097 nan 8.300 nan 0.000 0.477 155 I N 0.245 120.858 120.570 0.071 0.000 2.252 155 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 155 I C 2.480 178.541 176.117 -0.093 0.000 1.102 155 I CA 1.543 62.816 61.300 -0.046 0.000 1.385 155 I CB -0.570 37.465 38.000 0.058 0.000 1.064 155 I HN 0.155 nan 8.210 nan 0.000 0.414 156 K N 0.256 120.597 120.400 -0.099 0.000 2.211 156 K HA -0.183 4.137 4.320 -0.000 0.000 0.203 156 K C 1.955 178.531 176.600 -0.040 0.000 1.050 156 K CA 1.416 57.647 56.287 -0.095 0.000 0.945 156 K CB -0.035 32.383 32.500 -0.137 0.000 0.732 156 K HN 0.474 nan 8.250 nan 0.000 0.451 157 H N -1.192 117.817 119.070 -0.102 0.000 2.329 157 H HA 0.030 4.586 4.556 0.000 0.000 0.306 157 H C 2.250 177.389 175.328 -0.315 0.000 1.062 157 H CA 0.943 56.886 56.048 -0.174 0.000 1.364 157 H CB 0.285 30.002 29.762 -0.076 0.000 1.409 157 H HN 0.132 nan 8.280 nan 0.000 0.519 158 S N 1.096 116.684 115.700 -0.186 0.000 2.359 158 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 158 S C 2.200 176.719 174.600 -0.134 0.000 1.039 158 S CA 1.179 59.239 58.200 -0.234 0.000 1.042 158 S CB -0.384 62.646 63.200 -0.283 0.000 0.915 158 S HN 0.267 nan 8.310 nan 0.000 0.439 159 L N 1.772 122.937 121.223 -0.097 0.000 2.141 159 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 159 L C 2.713 179.550 176.870 -0.055 0.000 1.094 159 L CA 1.350 56.160 54.840 -0.050 0.000 0.763 159 L CB -0.974 41.063 42.059 -0.036 0.000 0.908 159 L HN 0.447 nan 8.230 nan 0.000 0.437 160 S N -1.221 114.432 115.700 -0.078 0.000 2.383 160 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 160 S C 1.940 176.452 174.600 -0.148 0.000 1.026 160 S CA 0.492 58.633 58.200 -0.098 0.000 0.981 160 S CB -0.215 62.935 63.200 -0.084 0.000 0.818 160 S HN 0.356 nan 8.310 nan 0.000 0.472 161 Q N 1.800 121.503 119.800 -0.160 0.000 1.993 161 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 161 Q C 2.712 178.696 176.000 -0.028 0.000 0.984 161 Q CA 1.887 57.601 55.803 -0.148 0.000 0.837 161 Q CB -1.211 27.458 28.738 -0.115 0.000 0.902 161 Q HN 0.668 nan 8.270 nan 0.000 0.423 162 A N 1.093 123.961 122.820 0.080 0.000 1.903 162 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 162 A C 2.187 179.846 177.584 0.126 0.000 1.191 162 A CA 1.646 53.813 52.037 0.217 0.000 0.638 162 A CB -0.899 18.199 19.000 0.163 0.000 0.823 162 A HN 0.391 nan 8.150 nan 0.000 0.451 163 I N -0.778 119.797 120.570 0.008 0.000 2.286 163 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 163 I C 2.551 178.598 176.117 -0.117 0.000 1.115 163 I CA 1.867 63.147 61.300 -0.033 0.000 1.392 163 I CB -0.338 37.626 38.000 -0.059 0.000 1.065 163 I HN 0.454 nan 8.210 nan 0.000 0.418 164 K N 0.779 121.025 120.400 -0.257 0.000 1.985 164 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 164 K C 2.072 178.349 176.600 -0.539 0.000 1.047 164 K CA 2.009 57.990 56.287 -0.510 0.000 0.932 164 K CB -0.249 31.735 32.500 -0.861 0.000 0.716 164 K HN 0.261 nan 8.250 nan 0.000 0.439 165 W N 1.059 122.201 121.300 -0.264 0.000 2.443 165 W HA -0.028 4.632 4.660 -0.000 0.000 0.296 165 W C 0.728 177.001 176.519 -0.411 0.000 1.202 165 W CA -0.454 56.574 57.345 -0.527 0.000 1.312 165 W CB -0.203 28.576 29.460 -1.135 0.000 1.120 165 W HN 0.122 nan 8.180 nan 0.000 0.536 166 D N -0.294 120.169 120.400 0.105 0.000 2.312 166 D HA 0.148 4.788 4.640 -0.000 0.000 0.252 166 D C 1.320 177.705 176.300 0.141 0.000 1.150 166 D CA 0.336 54.523 54.000 0.312 0.000 0.870 166 D CB 1.532 42.627 40.800 0.492 0.000 1.153 166 D HN 0.049 nan 8.370 nan 0.000 0.457 167 G N 1.827 110.703 108.800 0.127 0.000 2.511 167 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 167 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 167 G C 1.118 176.055 174.900 0.063 0.000 1.133 167 G CA 0.112 45.254 45.100 0.070 0.000 0.792 167 G HN 0.489 nan 8.290 nan 0.000 0.539 168 S N 0.404 116.158 115.700 0.089 0.000 2.650 168 S HA 0.271 4.741 4.470 -0.000 0.000 0.219 168 S C 0.501 175.133 174.600 0.053 0.000 0.960 168 S CA -0.104 58.136 58.200 0.065 0.000 0.925 168 S CB 0.168 63.412 63.200 0.073 0.000 0.775 168 S HN 0.210 nan 8.310 nan 0.000 0.525 169 S N 0.039 115.772 115.700 0.055 0.000 2.570 169 S HA 0.878 5.348 4.470 -0.000 0.000 0.286 169 S C 0.185 174.792 174.600 0.011 0.000 1.099 169 S CA -0.561 57.662 58.200 0.038 0.000 0.913 169 S CB 2.236 65.475 63.200 0.064 0.000 1.085 169 S HN 0.513 nan 8.310 nan 0.000 0.480 170 G N -0.381 108.418 108.800 -0.003 0.000 2.336 170 G HA2 0.606 4.566 3.960 -0.000 0.000 0.286 170 G HA3 0.606 4.566 3.960 -0.000 0.000 0.286 170 G C 0.036 174.923 174.900 -0.022 0.000 1.269 170 G CA 0.398 45.486 45.100 -0.021 0.000 0.873 170 G HN 1.731 nan 8.290 nan 0.000 0.494 171 G N -1.741 107.042 108.800 -0.028 0.000 2.527 171 G HA2 0.286 4.246 3.960 -0.000 0.000 0.262 171 G HA3 0.286 4.246 3.960 -0.000 0.000 0.262 171 G C 0.651 175.537 174.900 -0.023 0.000 1.153 171 G CA 1.626 46.712 45.100 -0.025 0.000 0.954 171 G HN 2.362 nan 8.290 nan 0.000 0.552 172 V N -1.121 118.783 119.914 -0.016 0.000 2.994 172 V HA 0.852 4.972 4.120 -0.000 0.000 0.318 172 V C 0.627 176.714 176.094 -0.012 0.000 1.085 172 V CA -1.256 61.035 62.300 -0.015 0.000 0.998 172 V CB 1.806 33.622 31.823 -0.011 0.000 1.063 172 V HN 0.936 nan 8.190 nan 0.000 0.447 173 I N 2.151 122.712 120.570 -0.015 0.000 2.359 173 I HA 0.548 4.718 4.170 -0.000 0.000 0.294 173 I C 0.181 176.292 176.117 -0.010 0.000 0.987 173 I CA -0.486 60.806 61.300 -0.014 0.000 1.225 173 I CB 1.417 39.403 38.000 -0.023 0.000 1.366 173 I HN 0.638 nan 8.210 nan 0.000 0.466 174 R N 7.140 127.640 120.500 -0.001 0.000 2.562 174 R HA 0.745 5.085 4.340 -0.000 0.000 0.298 174 R C -0.978 175.319 176.300 -0.005 0.000 0.961 174 R CA -0.750 55.352 56.100 0.002 0.000 0.881 174 R CB 2.434 32.749 30.300 0.025 0.000 1.159 174 R HN 0.550 nan 8.270 nan 0.000 0.450 175 M N 1.714 121.298 119.600 -0.026 0.000 2.572 175 M HA 0.502 4.982 4.480 -0.000 0.000 0.299 175 M C -1.114 175.130 176.300 -0.093 0.000 1.205 175 M CA -1.184 54.089 55.300 -0.046 0.000 0.876 175 M CB 2.821 35.389 32.600 -0.054 0.000 1.728 175 M HN 0.203 nan 8.290 nan 0.000 0.458 176 V N 2.466 122.295 119.914 -0.141 0.000 2.524 176 V HA 0.424 4.544 4.120 -0.000 0.000 0.297 176 V C -0.801 175.145 176.094 -0.247 0.000 1.035 176 V CA -0.750 61.373 62.300 -0.295 0.000 0.867 176 V CB 2.295 33.792 31.823 -0.543 0.000 1.004 176 V HN 0.659 nan 8.190 nan 0.000 0.426 177 V N 6.123 125.909 119.914 -0.214 0.000 2.407 177 V HA 0.546 4.666 4.120 -0.000 0.000 0.278 177 V C -0.526 175.478 176.094 -0.149 0.000 1.037 177 V CA -0.675 61.560 62.300 -0.108 0.000 0.900 177 V CB 1.458 33.248 31.823 -0.054 0.000 0.983 177 V HN 0.539 nan 8.190 nan 0.000 0.459 178 L N 5.658 126.833 121.223 -0.081 0.000 2.345 178 L HA 0.712 5.052 4.340 -0.000 0.000 0.274 178 L C 0.344 177.052 176.870 -0.271 0.000 0.999 178 L CA 0.387 55.158 54.840 -0.115 0.000 0.849 178 L CB 1.542 43.602 42.059 0.002 0.000 1.220 178 L HN 1.042 nan 8.230 nan 0.000 0.422 179 T N -1.105 113.158 114.554 -0.486 0.000 2.804 179 T HA 0.720 5.070 4.350 -0.000 0.000 0.290 179 T C 1.080 175.127 174.700 -1.087 0.000 1.099 179 T CA -0.090 61.424 62.100 -0.978 0.000 1.011 179 T CB 1.317 69.910 68.868 -0.459 0.000 1.291 179 T HN 0.274 nan 8.240 nan 0.000 0.523 180 A N 0.698 122.952 122.820 -0.943 0.000 1.883 180 A HA 0.377 4.697 4.320 -0.000 0.000 0.217 180 A C 1.748 179.272 177.584 -0.100 0.000 1.186 180 A CA 1.584 53.508 52.037 -0.188 0.000 0.624 180 A CB -1.603 17.421 19.000 0.040 0.000 0.822 180 A HN 1.445 nan 8.150 nan 0.000 0.444 184 V N 0.976 120.866 119.914 -0.041 0.000 2.569 184 V HA 0.628 4.748 4.120 -0.000 0.000 0.301 184 V C -0.815 175.227 176.094 -0.087 0.000 1.044 184 V CA -0.507 61.744 62.300 -0.083 0.000 0.874 184 V CB 1.605 33.408 31.823 -0.033 0.000 1.002 184 V HN 0.764 nan 8.190 nan 0.000 0.424 185 E N 4.287 124.411 120.200 -0.126 0.000 2.199 185 E HA 0.534 4.884 4.350 -0.000 0.000 0.269 185 E C -0.901 175.619 176.600 -0.133 0.000 0.899 185 E CA -0.937 55.404 56.400 -0.098 0.000 0.772 185 E CB 1.514 31.170 29.700 -0.073 0.000 1.155 185 E HN 0.446 nan 8.360 nan 0.000 0.408 186 R N 4.247 124.693 120.500 -0.090 0.000 2.255 186 R HA 0.628 4.968 4.340 -0.000 0.000 0.326 186 R C -0.574 175.693 176.300 -0.054 0.000 0.986 186 R CA -0.346 55.707 56.100 -0.079 0.000 0.847 186 R CB 0.403 30.686 30.300 -0.029 0.000 1.111 186 R HN 0.644 nan 8.270 nan 0.000 0.452 187 L N 0.000 121.179 121.223 -0.074 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 187 L CB 0.000 42.042 42.059 -0.027 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502