REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nzj_1_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 0.000 174.729 174.700 0.048 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 0.035 0.000 0.612 2 S N 2.655 118.378 115.700 0.039 0.000 2.707 2 S HA 0.768 5.238 4.470 -0.000 0.000 0.303 2 S C -0.436 174.175 174.600 0.019 0.000 1.132 2 S CA -0.773 57.448 58.200 0.035 0.000 1.046 2 S CB 0.323 63.548 63.200 0.042 0.000 1.004 2 S HN 0.690 nan 8.310 nan 0.000 0.483 3 I N 0.976 121.553 120.570 0.012 0.000 2.730 3 I HA 0.844 5.014 4.170 -0.000 0.000 0.298 3 I C -0.831 175.286 176.117 0.001 0.000 1.089 3 I CA -1.237 60.070 61.300 0.011 0.000 1.041 3 I CB 2.192 40.204 38.000 0.020 0.000 1.235 3 I HN 0.715 nan 8.210 nan 0.000 0.423 4 M N 3.521 123.127 119.600 0.009 0.000 2.603 4 M HA 0.911 5.391 4.480 -0.000 0.000 0.275 4 M C -2.100 174.231 176.300 0.051 0.000 1.226 4 M CA -0.608 54.704 55.300 0.020 0.000 0.870 4 M CB 2.365 34.968 32.600 0.006 0.000 1.716 4 M HN 0.832 nan 8.290 nan 0.000 0.482 5 A N 1.716 124.585 122.820 0.082 0.000 2.374 5 A HA 0.838 5.158 4.320 -0.000 0.000 0.305 5 A C -1.446 176.247 177.584 0.181 0.000 1.053 5 A CA -0.735 51.369 52.037 0.112 0.000 0.726 5 A CB 1.995 21.050 19.000 0.091 0.000 1.229 5 A HN 0.783 nan 8.150 nan 0.000 0.431 6 V N 2.280 122.331 119.914 0.229 0.000 2.525 6 V HA 0.529 4.649 4.120 -0.000 0.000 0.299 6 V C 0.406 176.724 176.094 0.372 0.000 1.034 6 V CA -0.303 62.196 62.300 0.331 0.000 0.863 6 V CB 1.699 33.771 31.823 0.415 0.000 0.999 6 V HN 1.098 nan 8.190 nan 0.000 0.423 7 T N 2.568 117.337 114.554 0.357 0.000 2.910 7 T HA 0.778 5.128 4.350 -0.000 0.000 0.293 7 T C -0.536 174.434 174.700 0.450 0.000 1.015 7 T CA -0.228 62.074 62.100 0.337 0.000 1.094 7 T CB 1.076 70.066 68.868 0.205 0.000 0.968 7 T HN 0.783 nan 8.240 nan 0.000 0.521 8 F N -1.166 118.861 119.950 0.128 0.000 2.869 8 F HA 0.601 5.128 4.527 -0.000 0.000 0.325 8 F C -0.130 175.705 175.800 0.057 0.000 1.184 8 F CA -1.929 56.115 58.000 0.073 0.000 0.951 8 F CB 1.375 40.405 39.000 0.050 0.000 1.421 8 F HN 0.623 nan 8.300 nan 0.000 0.501 9 K N 2.389 122.795 120.400 0.011 0.000 2.272 9 K HA -0.135 4.185 4.320 -0.000 0.000 0.259 9 K C 0.831 177.235 176.600 -0.328 0.000 1.280 9 K CA 0.114 56.340 56.287 -0.102 0.000 1.275 9 K CB 0.173 32.707 32.500 0.057 0.000 0.800 9 K HN 0.646 nan 8.250 nan 0.000 0.484 10 K N 3.321 123.645 120.400 -0.127 0.000 2.846 10 K HA -0.159 4.161 4.320 -0.000 0.000 0.213 10 K C 0.267 176.810 176.600 -0.096 0.000 0.892 10 K CA 1.055 57.294 56.287 -0.079 0.000 0.947 10 K CB -0.671 31.801 32.500 -0.046 0.000 0.785 10 K HN 0.778 nan 8.250 nan 0.000 0.464 11 G N -1.218 106.982 108.800 -1.001 0.000 3.244 11 G HA2 0.410 4.370 3.960 -0.000 0.000 0.197 11 G HA3 0.410 4.370 3.960 -0.000 0.000 0.197 11 G C -0.858 173.943 174.900 -0.165 0.000 1.531 11 G CA 0.074 44.976 45.100 -0.330 0.000 0.747 11 G HN 0.173 nan 8.290 nan 0.000 0.763 12 V N 0.023 120.034 119.914 0.162 0.000 3.077 12 V HA 0.634 4.754 4.120 -0.000 0.000 0.299 12 V C -1.725 174.576 176.094 0.345 0.000 1.276 12 V CA -0.795 61.712 62.300 0.345 0.000 0.993 12 V CB 2.021 33.978 31.823 0.224 0.000 1.076 12 V HN 0.507 nan 8.190 nan 0.000 0.434 13 I N 5.812 126.554 120.570 0.286 0.000 2.545 13 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 13 I C -1.267 174.900 176.117 0.083 0.000 1.040 13 I CA -0.799 60.576 61.300 0.124 0.000 1.068 13 I CB 1.956 39.978 38.000 0.037 0.000 1.251 13 I HN 0.371 nan 8.210 nan 0.000 0.424 14 L N 4.690 125.925 121.223 0.021 0.000 2.325 14 L HA 0.835 5.175 4.340 -0.000 0.000 0.278 14 L C 0.364 177.238 176.870 0.006 0.000 1.023 14 L CA 0.003 54.862 54.840 0.031 0.000 0.811 14 L CB 1.797 43.882 42.059 0.042 0.000 1.249 14 L HN 0.704 nan 8.230 nan 0.000 0.431 15 G N 0.912 109.722 108.800 0.017 0.000 2.659 15 G HA2 0.897 4.857 3.960 -0.000 0.000 0.296 15 G HA3 0.897 4.857 3.960 -0.000 0.000 0.296 15 G C -1.896 173.010 174.900 0.009 0.000 1.369 15 G CA -0.195 44.905 45.100 0.001 0.000 0.937 15 G HN 0.847 nan 8.290 nan 0.000 0.485 16 A N 0.914 123.738 122.820 0.006 0.000 2.608 16 A HA 0.696 5.016 4.320 -0.000 0.000 0.292 16 A C -1.241 176.345 177.584 0.004 0.000 1.066 16 A CA -0.647 51.398 52.037 0.012 0.000 0.676 16 A CB 1.462 20.482 19.000 0.033 0.000 1.277 16 A HN 0.953 nan 8.150 nan 0.000 0.413 17 D N 0.433 120.836 120.400 0.004 0.000 2.264 17 D HA 0.630 5.270 4.640 -0.000 0.000 0.249 17 D C 0.848 177.149 176.300 0.003 0.000 1.070 17 D CA 0.268 54.266 54.000 -0.003 0.000 0.912 17 D CB 1.674 42.473 40.800 -0.003 0.000 1.193 17 D HN 0.886 nan 8.370 nan 0.000 0.427 18 L N -0.374 120.757 121.223 -0.152 0.000 2.047 18 L HA -0.146 4.194 4.340 -0.000 0.000 0.499 18 L C 0.384 177.187 176.870 -0.112 0.000 0.951 18 L CA 0.513 55.241 54.840 -0.186 0.000 3.296 18 L CB -0.922 40.876 42.059 -0.434 0.000 0.773 18 L HN 0.853 nan 8.230 nan 0.000 0.799 19 R N 0.486 120.978 120.500 -0.013 0.000 8.489 19 R HA 0.166 4.506 4.340 -0.000 0.000 0.247 19 R C -1.430 174.859 176.300 -0.017 0.000 0.818 19 R CA 0.622 56.707 56.100 -0.025 0.000 2.069 19 R CB -0.254 30.029 30.300 -0.027 0.000 1.126 19 R HN 0.391 nan 8.270 nan 0.000 1.010 20 T N 1.026 115.561 114.554 -0.031 0.000 2.812 20 T HA 0.689 5.039 4.350 -0.000 0.000 0.282 20 T C -0.081 174.596 174.700 -0.038 0.000 0.990 20 T CA -0.154 61.935 62.100 -0.018 0.000 0.960 20 T CB 1.857 70.723 68.868 -0.005 0.000 0.948 20 T HN 0.639 nan 8.240 nan 0.000 0.438 21 T N -0.981 113.565 114.554 -0.013 0.000 2.924 21 T HA 0.770 5.120 4.350 -0.000 0.000 0.291 21 T C -0.227 174.494 174.700 0.035 0.000 1.045 21 T CA -0.905 61.190 62.100 -0.009 0.000 1.015 21 T CB 1.706 70.575 68.868 0.002 0.000 1.103 21 T HN 0.888 nan 8.240 nan 0.000 0.496 22 T N -0.771 113.827 114.554 0.074 0.000 3.064 22 T HA 0.673 5.023 4.350 -0.000 0.000 0.367 22 T C 0.922 175.688 174.700 0.109 0.000 1.202 22 T CA -0.041 62.116 62.100 0.095 0.000 1.133 22 T CB 0.227 69.168 68.868 0.122 0.000 1.074 22 T HN 1.845 nan 8.240 nan 0.000 0.519 23 G N 2.868 111.714 108.800 0.078 0.000 2.527 23 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.262 23 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.262 23 G C 0.931 175.879 174.900 0.079 0.000 1.153 23 G CA 0.022 45.167 45.100 0.074 0.000 0.954 23 G HN 1.610 nan 8.290 nan 0.000 0.552 24 A N -1.022 121.855 122.820 0.095 0.000 2.267 24 A HA 0.581 4.901 4.320 -0.000 0.000 0.213 24 A C 0.751 178.412 177.584 0.127 0.000 1.192 24 A CA 1.241 53.331 52.037 0.088 0.000 0.851 24 A CB -0.019 19.026 19.000 0.076 0.000 0.881 24 A HN 1.499 nan 8.150 nan 0.000 0.494 25 Y N 0.909 121.217 120.300 0.013 0.000 2.319 25 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 25 Y C 0.006 175.913 175.900 0.012 0.000 1.133 25 Y CA -1.364 56.743 58.100 0.010 0.000 1.265 25 Y CB 0.428 38.894 38.460 0.010 0.000 1.218 25 Y HN 0.142 nan 8.280 nan 0.000 0.508 26 I N 7.536 127.700 120.570 -0.677 0.000 2.281 26 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 26 I C 0.945 176.550 176.117 -0.853 0.000 1.085 26 I CA -0.001 60.972 61.300 -0.545 0.000 1.257 26 I CB 0.762 38.553 38.000 -0.349 0.000 1.430 26 I HN 0.881 nan 8.210 nan 0.000 0.489 27 A N 5.563 128.118 122.820 -0.442 0.000 2.014 27 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 27 A C 0.943 178.448 177.584 -0.132 0.000 1.163 27 A CA 1.160 53.073 52.037 -0.208 0.000 0.652 27 A CB -0.106 18.901 19.000 0.011 0.000 0.808 27 A HN 0.717 nan 8.150 nan 0.000 0.449 28 N N -1.148 117.473 118.700 -0.132 0.000 2.503 28 N HA 0.163 4.903 4.740 -0.000 0.000 0.287 28 N C 0.134 175.595 175.510 -0.081 0.000 1.096 28 N CA -0.385 52.620 53.050 -0.076 0.000 0.936 28 N CB 1.238 39.707 38.487 -0.029 0.000 1.570 28 N HN 0.334 nan 8.380 nan 0.000 0.504 29 R N 1.278 121.734 120.500 -0.073 0.000 2.362 29 R HA 0.197 4.537 4.340 -0.000 0.000 0.227 29 R C 0.392 176.670 176.300 -0.037 0.000 0.905 29 R CA 0.369 56.431 56.100 -0.063 0.000 1.067 29 R CB -0.068 30.191 30.300 -0.070 0.000 1.078 29 R HN 0.180 nan 8.270 nan 0.000 0.516 30 V N -1.691 118.209 119.914 -0.024 0.000 2.909 30 V HA 0.294 4.414 4.120 -0.000 0.000 0.362 30 V C -0.138 175.958 176.094 0.002 0.000 1.356 30 V CA -0.758 61.536 62.300 -0.010 0.000 1.195 30 V CB 0.223 32.043 31.823 -0.006 0.000 1.256 30 V HN 0.021 nan 8.190 nan 0.000 0.567 31 T N 2.059 116.613 114.554 0.001 0.000 2.937 31 T HA 0.158 4.508 4.350 -0.000 0.000 0.316 31 T C -0.170 174.547 174.700 0.029 0.000 1.079 31 T CA 0.936 63.045 62.100 0.015 0.000 1.131 31 T CB 0.816 69.692 68.868 0.013 0.000 1.000 31 T HN 0.664 nan 8.240 nan 0.000 0.549 32 D N 0.943 121.369 120.400 0.043 0.000 2.441 32 D HA 0.239 4.879 4.640 -0.000 0.000 0.231 32 D C 0.502 176.849 176.300 0.078 0.000 1.073 32 D CA -0.643 53.396 54.000 0.065 0.000 0.850 32 D CB 0.732 41.579 40.800 0.079 0.000 1.062 32 D HN 0.389 nan 8.370 nan 0.000 0.524 33 K N 2.557 123.004 120.400 0.079 0.000 2.404 33 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 33 K C 0.359 177.034 176.600 0.126 0.000 1.023 33 K CA 0.019 56.358 56.287 0.085 0.000 1.094 33 K CB 0.564 33.102 32.500 0.063 0.000 0.841 33 K HN 0.347 nan 8.250 nan 0.000 0.523 34 L N 2.355 123.683 121.223 0.174 0.000 2.295 34 L HA 0.157 4.497 4.340 -0.000 0.000 0.288 34 L C -0.331 176.761 176.870 0.370 0.000 1.079 34 L CA -0.140 54.878 54.840 0.296 0.000 0.830 34 L CB 0.782 43.017 42.059 0.294 0.000 1.200 34 L HN -0.058 nan 8.230 nan 0.000 0.438 35 T N 3.362 118.084 114.554 0.279 0.000 2.758 35 T HA 0.286 4.636 4.350 -0.000 0.000 0.285 35 T C 0.111 174.693 174.700 -0.196 0.000 0.981 35 T CA -0.572 61.566 62.100 0.064 0.000 0.965 35 T CB 1.487 70.400 68.868 0.075 0.000 0.927 35 T HN 0.416 nan 8.240 nan 0.000 0.448 36 R N 2.922 122.972 120.500 -0.749 0.000 2.267 36 R HA 0.301 4.641 4.340 -0.000 0.000 0.319 36 R C 0.862 176.861 176.300 -0.503 0.000 1.067 36 R CA -0.088 55.242 56.100 -1.283 0.000 0.936 36 R CB 0.432 29.793 30.300 -1.564 0.000 1.006 36 R HN 0.608 nan 8.270 nan 0.000 0.452 37 V N 0.314 120.054 119.914 -0.289 0.000 3.645 37 V HA 0.313 4.433 4.120 -0.000 0.000 0.275 37 V C -0.003 176.117 176.094 0.043 0.000 1.356 37 V CA 0.056 62.326 62.300 -0.049 0.000 1.051 37 V CB -0.278 31.604 31.823 0.097 0.000 0.828 37 V HN 0.802 nan 8.190 nan 0.000 0.441 38 H N -0.983 118.010 119.070 -0.128 0.000 3.003 38 H HA 0.334 4.889 4.556 -0.000 0.000 0.327 38 H C 0.271 175.611 175.328 0.021 0.000 1.353 38 H CA -0.115 55.916 56.048 -0.029 0.000 1.142 38 H CB 1.443 31.227 29.762 0.035 0.000 1.864 38 H HN -0.093 nan 8.280 nan 0.000 0.529 39 D N 1.288 121.455 120.400 -0.388 0.000 2.160 39 D HA -0.181 4.459 4.640 -0.000 0.000 0.189 39 D C 0.283 176.759 176.300 0.293 0.000 1.003 39 D CA 1.743 55.711 54.000 -0.053 0.000 0.846 39 D CB 0.206 40.934 40.800 -0.121 0.000 0.949 39 D HN 0.381 nan 8.370 nan 0.000 0.446 40 K N -0.318 120.288 120.400 0.343 0.000 2.618 40 K HA 0.200 4.520 4.320 -0.000 0.000 0.207 40 K C -0.524 176.368 176.600 0.486 0.000 1.058 40 K CA -0.222 56.326 56.287 0.435 0.000 1.086 40 K CB 1.253 33.968 32.500 0.359 0.000 0.827 40 K HN 0.023 nan 8.250 nan 0.000 0.481 41 I N 0.750 121.626 120.570 0.511 0.000 2.410 41 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 41 I C -0.764 175.627 176.117 0.457 0.000 1.009 41 I CA -0.912 60.641 61.300 0.423 0.000 1.111 41 I CB 0.478 38.647 38.000 0.280 0.000 1.262 41 I HN 0.031 nan 8.210 nan 0.000 0.443 42 W N 5.609 127.000 121.300 0.152 0.000 2.992 42 W HA 0.723 5.383 4.660 0.000 0.000 0.342 42 W C -0.322 176.256 176.519 0.098 0.000 1.176 42 W CA -0.486 56.938 57.345 0.131 0.000 1.118 42 W CB 1.652 31.176 29.460 0.107 0.000 1.457 42 W HN 0.701 nan 8.180 nan 0.000 0.573 43 C N -0.542 118.940 119.300 0.305 0.000 3.090 43 C HA 0.883 5.343 4.460 -0.000 0.000 0.305 43 C C -0.726 174.337 174.990 0.122 0.000 1.292 43 C CA -1.029 58.058 59.018 0.115 0.000 1.482 43 C CB 0.702 28.399 27.740 -0.072 0.000 1.897 43 C HN 0.659 nan 8.230 nan 0.000 0.469 44 C N 2.108 121.436 119.300 0.047 0.000 2.351 44 C HA 0.773 5.233 4.460 -0.000 0.000 0.326 44 C C 0.310 175.311 174.990 0.018 0.000 1.272 44 C CA -0.385 58.666 59.018 0.056 0.000 1.650 44 C CB 0.405 28.173 27.740 0.046 0.000 2.257 44 C HN 0.972 nan 8.230 nan 0.000 0.505 45 R N 1.770 122.295 120.500 0.042 0.000 2.532 45 R HA 0.741 5.081 4.340 -0.000 0.000 0.295 45 R C -0.321 176.001 176.300 0.036 0.000 0.968 45 R CA -0.014 56.109 56.100 0.038 0.000 0.916 45 R CB 1.779 32.118 30.300 0.064 0.000 1.124 45 R HN 0.909 nan 8.270 nan 0.000 0.463 46 S N 0.251 115.971 115.700 0.033 0.000 2.541 46 S HA 0.858 5.328 4.470 -0.000 0.000 0.271 46 S C -0.021 174.601 174.600 0.036 0.000 1.133 46 S CA -0.107 58.112 58.200 0.033 0.000 0.876 46 S CB 2.319 65.535 63.200 0.026 0.000 1.105 46 S HN 1.000 nan 8.310 nan 0.000 0.470 47 G N 1.399 110.221 108.800 0.036 0.000 2.418 47 G HA2 0.095 4.055 3.960 -0.000 0.000 0.206 47 G HA3 0.095 4.055 3.960 -0.000 0.000 0.206 47 G C -0.102 174.820 174.900 0.038 0.000 1.202 47 G CA -0.234 44.888 45.100 0.036 0.000 1.061 47 G HN 2.015 nan 8.290 nan 0.000 0.563 48 S N 1.044 116.767 115.700 0.039 0.000 2.498 48 S HA 0.510 4.980 4.470 -0.000 0.000 0.281 48 S C 1.732 176.357 174.600 0.042 0.000 1.265 48 S CA 0.741 58.963 58.200 0.037 0.000 1.071 48 S CB 0.832 64.053 63.200 0.035 0.000 0.894 48 S HN 2.122 nan 8.310 nan 0.000 0.491 49 A N 5.723 128.567 122.820 0.039 0.000 1.933 49 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 49 A C 2.412 180.021 177.584 0.041 0.000 1.175 49 A CA 1.731 53.793 52.037 0.041 0.000 0.628 49 A CB -1.360 17.662 19.000 0.037 0.000 0.814 49 A HN 1.243 nan 8.150 nan 0.000 0.444 50 A N 0.139 122.981 122.820 0.036 0.000 1.877 50 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 50 A C 1.804 179.410 177.584 0.037 0.000 1.186 50 A CA 1.956 54.012 52.037 0.032 0.000 0.620 50 A CB -0.602 18.414 19.000 0.027 0.000 0.822 50 A HN 0.464 nan 8.150 nan 0.000 0.443 51 D N -0.371 120.053 120.400 0.041 0.000 2.084 51 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 51 D C 2.399 178.738 176.300 0.066 0.000 0.990 51 D CA 2.364 56.393 54.000 0.048 0.000 0.826 51 D CB -0.856 39.973 40.800 0.047 0.000 0.971 51 D HN 0.612 nan 8.370 nan 0.000 0.453 52 T N -1.189 113.410 114.554 0.075 0.000 2.788 52 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 52 T C 1.920 176.685 174.700 0.108 0.000 1.044 52 T CA 1.090 63.253 62.100 0.105 0.000 1.139 52 T CB -0.322 68.602 68.868 0.094 0.000 0.867 52 T HN 0.150 nan 8.240 nan 0.000 0.454 53 Q N 0.848 120.693 119.800 0.075 0.000 2.079 53 Q HA 0.106 4.446 4.340 -0.000 0.000 0.200 53 Q C 2.829 178.860 176.000 0.051 0.000 0.974 53 Q CA 1.378 57.218 55.803 0.062 0.000 0.840 53 Q CB -0.417 28.348 28.738 0.044 0.000 0.898 53 Q HN 0.742 nan 8.270 nan 0.000 0.430 54 A N 0.615 123.462 122.820 0.044 0.000 1.898 54 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 54 A C 1.992 179.594 177.584 0.030 0.000 1.181 54 A CA 1.064 53.117 52.037 0.028 0.000 0.620 54 A CB -0.473 18.541 19.000 0.022 0.000 0.819 54 A HN 0.265 nan 8.150 nan 0.000 0.442 55 I N -0.206 120.397 120.570 0.055 0.000 2.163 55 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 55 I C 2.966 179.076 176.117 -0.011 0.000 1.081 55 I CA 1.169 62.495 61.300 0.045 0.000 1.353 55 I CB -0.294 37.787 38.000 0.135 0.000 1.054 55 I HN 0.322 nan 8.210 nan 0.000 0.407 56 A N 0.365 123.239 122.820 0.091 0.000 1.883 56 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 56 A C 1.982 179.565 177.584 -0.001 0.000 1.186 56 A CA 2.337 54.423 52.037 0.082 0.000 0.624 56 A CB -0.805 18.297 19.000 0.170 0.000 0.822 56 A HN 0.374 nan 8.150 nan 0.000 0.444 57 D N -0.053 120.357 120.400 0.017 0.000 2.123 57 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 57 D C 1.810 178.129 176.300 0.031 0.000 0.992 57 D CA 1.260 55.269 54.000 0.015 0.000 0.833 57 D CB -0.347 40.457 40.800 0.008 0.000 0.954 57 D HN 0.552 nan 8.370 nan 0.000 0.455 58 I N 0.136 120.718 120.570 0.021 0.000 2.252 58 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 58 I C 2.318 178.523 176.117 0.146 0.000 1.102 58 I CA 0.460 61.814 61.300 0.090 0.000 1.385 58 I CB -0.062 37.983 38.000 0.074 0.000 1.064 58 I HN -0.103 nan 8.210 nan 0.000 0.414 59 V N 0.590 120.460 119.914 -0.074 0.000 2.343 59 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 59 V C 2.487 178.547 176.094 -0.058 0.000 1.051 59 V CA 2.039 64.214 62.300 -0.208 0.000 1.036 59 V CB -0.699 30.653 31.823 -0.785 0.000 0.654 59 V HN 0.510 nan 8.190 nan 0.000 0.451 60 Q N -0.809 118.977 119.800 -0.023 0.000 2.096 60 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 60 Q C 2.238 178.273 176.000 0.058 0.000 0.982 60 Q CA 2.423 58.239 55.803 0.022 0.000 0.850 60 Q CB -0.363 28.385 28.738 0.016 0.000 0.901 60 Q HN 0.772 nan 8.270 nan 0.000 0.422 61 Y N 0.291 120.572 120.300 -0.031 0.000 2.097 61 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 61 Y C 2.148 178.006 175.900 -0.070 0.000 1.152 61 Y CA 2.257 60.319 58.100 -0.064 0.000 1.136 61 Y CB -0.589 37.805 38.460 -0.110 0.000 0.975 61 Y HN 0.275 nan 8.280 nan 0.000 0.498 62 H N 0.140 119.097 119.070 -0.188 0.000 2.387 62 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 62 H C 2.281 177.513 175.328 -0.161 0.000 1.099 62 H CA 2.046 57.949 56.048 -0.242 0.000 1.315 62 H CB -0.193 29.523 29.762 -0.077 0.000 1.380 62 H HN 0.406 nan 8.280 nan 0.000 0.513 63 L N 0.153 121.373 121.223 -0.005 0.000 2.240 63 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 63 L C 2.501 179.386 176.870 0.025 0.000 1.106 63 L CA 0.716 55.541 54.840 -0.024 0.000 0.793 63 L CB -0.216 41.801 42.059 -0.070 0.000 0.927 63 L HN 0.250 nan 8.230 nan 0.000 0.446 64 E N 0.510 120.702 120.200 -0.014 0.000 2.107 64 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 64 E C 2.165 178.719 176.600 -0.076 0.000 0.982 64 E CA 0.733 57.133 56.400 -0.000 0.000 0.809 64 E CB 0.153 29.838 29.700 -0.025 0.000 0.756 64 E HN 0.234 nan 8.360 nan 0.000 0.459 65 L N 0.327 121.422 121.223 -0.212 0.000 2.109 65 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 65 L C 2.061 178.843 176.870 -0.148 0.000 1.086 65 L CA 1.635 56.330 54.840 -0.241 0.000 0.760 65 L CB -0.809 40.994 42.059 -0.428 0.000 0.910 65 L HN 0.244 nan 8.230 nan 0.000 0.437 66 Y N 0.012 120.226 120.300 -0.144 0.000 2.128 66 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 66 Y C 2.417 178.261 175.900 -0.093 0.000 1.154 66 Y CA 2.523 60.604 58.100 -0.032 0.000 1.149 66 Y CB -0.547 37.939 38.460 0.043 0.000 0.976 66 Y HN 0.183 nan 8.280 nan 0.000 0.505 67 T N -0.498 114.145 114.554 0.148 0.000 2.720 67 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 67 T C 2.041 176.702 174.700 -0.066 0.000 1.037 67 T CA 1.738 63.893 62.100 0.091 0.000 1.144 67 T CB -0.491 68.486 68.868 0.181 0.000 0.864 67 T HN 0.351 nan 8.240 nan 0.000 0.444 68 S N 1.170 116.798 115.700 -0.120 0.000 2.399 68 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 68 S C 2.158 176.593 174.600 -0.275 0.000 1.022 68 S CA 1.098 59.203 58.200 -0.158 0.000 0.983 68 S CB -0.208 62.903 63.200 -0.149 0.000 0.803 68 S HN 0.600 nan 8.310 nan 0.000 0.480 69 Q N -1.381 118.108 119.800 -0.518 0.000 2.304 69 Q HA 0.180 4.520 4.340 -0.000 0.000 0.204 69 Q C -0.149 175.370 176.000 -0.801 0.000 0.936 69 Q CA 0.551 55.866 55.803 -0.813 0.000 0.878 69 Q CB 0.311 28.201 28.738 -1.414 0.000 0.983 69 Q HN 0.570 nan 8.270 nan 0.000 0.516 73 T N 3.215 117.880 114.554 0.185 0.000 2.866 73 T HA 0.360 4.710 4.350 -0.000 0.000 0.293 73 T C -1.793 173.008 174.700 0.168 0.000 1.005 73 T CA 0.257 62.462 62.100 0.176 0.000 1.162 73 T CB 0.719 69.693 68.868 0.176 0.000 0.968 73 T HN 0.480 nan 8.240 nan 0.000 0.530 74 P HA 0.268 nan 4.420 nan 0.000 0.281 74 P C -0.282 176.924 177.300 -0.156 0.000 1.249 74 P CA -0.692 62.271 63.100 -0.227 0.000 0.810 74 P CB 0.893 32.172 31.700 -0.701 0.000 1.008 75 S N 0.731 116.346 115.700 -0.142 0.000 2.603 75 S HA 0.105 4.575 4.470 -0.000 0.000 0.268 75 S C 1.315 175.859 174.600 -0.094 0.000 1.317 75 S CA -0.094 58.060 58.200 -0.076 0.000 1.012 75 S CB -0.181 62.985 63.200 -0.056 0.000 0.926 75 S HN 0.462 nan 8.310 nan 0.000 0.539 76 T N 0.960 115.507 114.554 -0.013 0.000 2.788 76 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 76 T C 1.620 176.228 174.700 -0.154 0.000 1.044 76 T CA 1.700 63.812 62.100 0.021 0.000 1.139 76 T CB -0.510 68.465 68.868 0.177 0.000 0.867 76 T HN 0.827 nan 8.240 nan 0.000 0.454 77 E N 0.406 120.494 120.200 -0.188 0.000 2.058 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 77 E C 2.185 178.566 176.600 -0.366 0.000 0.997 77 E CA 1.417 57.550 56.400 -0.446 0.000 0.801 77 E CB -0.086 29.521 29.700 -0.154 0.000 0.746 77 E HN 0.363 nan 8.360 nan 0.000 0.450 78 T N 0.368 114.769 114.554 -0.255 0.000 2.788 78 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 78 T C 1.748 176.294 174.700 -0.257 0.000 1.044 78 T CA 1.219 63.157 62.100 -0.270 0.000 1.139 78 T CB -0.229 68.417 68.868 -0.370 0.000 0.867 78 T HN 0.333 nan 8.240 nan 0.000 0.454 79 A N 1.337 124.028 122.820 -0.215 0.000 1.902 79 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 79 A C 2.627 180.230 177.584 0.031 0.000 1.181 79 A CA 1.784 53.766 52.037 -0.092 0.000 0.623 79 A CB -1.059 17.945 19.000 0.007 0.000 0.818 79 A HN 0.501 nan 8.150 nan 0.000 0.443 80 A N -0.850 121.904 122.820 -0.109 0.000 1.972 80 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 80 A C 2.448 179.984 177.584 -0.080 0.000 1.169 80 A CA 2.102 54.067 52.037 -0.120 0.000 0.635 80 A CB -0.837 17.814 19.000 -0.582 0.000 0.810 80 A HN 0.559 nan 8.150 nan 0.000 0.446 81 S N -0.647 114.955 115.700 -0.164 0.000 2.368 81 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 81 S C 1.893 176.439 174.600 -0.091 0.000 1.029 81 S CA 1.578 59.700 58.200 -0.131 0.000 0.988 81 S CB -0.430 62.676 63.200 -0.157 0.000 0.838 81 S HN 0.300 nan 8.310 nan 0.000 0.462 82 V N 1.080 120.923 119.914 -0.119 0.000 2.358 82 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 82 V C 2.072 178.086 176.094 -0.134 0.000 1.047 82 V CA 1.792 63.982 62.300 -0.184 0.000 1.035 82 V CB -0.905 30.754 31.823 -0.273 0.000 0.658 82 V HN 0.467 nan 8.190 nan 0.000 0.452 83 F N 0.657 120.558 119.950 -0.081 0.000 2.095 83 F HA -0.174 4.353 4.527 0.000 0.000 0.298 83 F C 2.515 178.304 175.800 -0.020 0.000 1.104 83 F CA 2.119 60.099 58.000 -0.034 0.000 1.232 83 F CB -0.413 38.574 39.000 -0.021 0.000 0.987 83 F HN 0.011 nan 8.300 nan 0.000 0.475 84 K N 0.582 121.082 120.400 0.167 0.000 2.009 84 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 84 K C 2.092 178.748 176.600 0.092 0.000 1.049 84 K CA 1.958 58.302 56.287 0.094 0.000 0.929 84 K CB -0.382 32.122 32.500 0.007 0.000 0.714 84 K HN 0.145 nan 8.250 nan 0.000 0.440 85 E N 0.906 121.128 120.200 0.037 0.000 2.070 85 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 85 E C 2.107 178.745 176.600 0.062 0.000 1.004 85 E CA 1.494 57.919 56.400 0.042 0.000 0.805 85 E CB -0.215 29.463 29.700 -0.037 0.000 0.744 85 E HN 0.355 nan 8.360 nan 0.000 0.451 86 L N -0.773 120.468 121.223 0.029 0.000 2.056 86 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 86 L C 2.557 179.471 176.870 0.073 0.000 1.078 86 L CA 1.059 55.919 54.840 0.033 0.000 0.749 86 L CB -0.355 41.706 42.059 0.004 0.000 0.901 86 L HN 0.317 nan 8.230 nan 0.000 0.433 87 C N -1.549 117.822 119.300 0.117 0.000 2.457 87 C HA -0.178 4.282 4.460 -0.000 0.000 0.278 87 C C 2.701 177.772 174.990 0.134 0.000 1.309 87 C CA 0.264 59.357 59.018 0.125 0.000 1.735 87 C CB -0.682 27.148 27.740 0.150 0.000 1.992 87 C HN 0.506 nan 8.230 nan 0.000 0.493 88 Y N 1.850 122.165 120.300 0.025 0.000 2.153 88 Y HA -0.146 4.404 4.550 -0.000 0.000 0.289 88 Y C 2.483 178.389 175.900 0.010 0.000 1.127 88 Y CA 1.885 59.994 58.100 0.015 0.000 1.131 88 Y CB -0.180 38.283 38.460 0.004 0.000 0.995 88 Y HN 0.143 nan 8.280 nan 0.000 0.505 89 E N 0.495 120.675 120.200 -0.033 0.000 2.204 89 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 89 E C 0.493 177.022 176.600 -0.119 0.000 0.990 89 E CA 1.156 57.481 56.400 -0.125 0.000 0.821 89 E CB -0.161 29.540 29.700 0.003 0.000 0.750 89 E HN 0.453 nan 8.360 nan 0.000 0.477 90 N N 0.006 118.668 118.700 -0.063 0.000 2.338 90 N HA 0.014 4.754 4.740 -0.000 0.000 0.251 90 N C 0.556 176.043 175.510 -0.038 0.000 1.199 90 N CA 0.048 53.073 53.050 -0.043 0.000 0.879 90 N CB 0.610 39.092 38.487 -0.008 0.000 1.159 90 N HN 0.251 nan 8.380 nan 0.000 0.514 91 K N -0.437 119.919 120.400 -0.073 0.000 2.211 91 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 91 K C 0.252 176.834 176.600 -0.030 0.000 1.047 91 K CA 0.849 57.111 56.287 -0.042 0.000 0.935 91 K CB 0.089 32.547 32.500 -0.070 0.000 0.728 91 K HN -0.079 nan 8.250 nan 0.000 0.452 95 L N 0.715 121.946 121.223 0.013 0.000 2.354 95 L HA 0.644 4.984 4.340 -0.000 0.000 0.264 95 L C -0.404 176.484 176.870 0.030 0.000 1.008 95 L CA -0.472 54.384 54.840 0.026 0.000 0.819 95 L CB 2.416 44.497 42.059 0.036 0.000 1.339 95 L HN -0.168 nan 8.230 nan 0.000 0.420 96 T N 1.545 116.120 114.554 0.035 0.000 3.133 96 T HA 0.637 4.987 4.350 -0.000 0.000 0.368 96 T C -0.617 174.109 174.700 0.044 0.000 1.190 96 T CA -0.438 61.683 62.100 0.036 0.000 1.282 96 T CB 1.068 69.954 68.868 0.030 0.000 1.042 96 T HN 0.627 nan 8.240 nan 0.000 0.536 97 A N 1.450 124.302 122.820 0.053 0.000 2.398 97 A HA 0.881 5.201 4.320 -0.000 0.000 0.301 97 A C 0.054 177.671 177.584 0.056 0.000 1.041 97 A CA -0.927 51.146 52.037 0.061 0.000 0.711 97 A CB 1.527 20.578 19.000 0.085 0.000 1.240 97 A HN 0.742 nan 8.150 nan 0.000 0.420 98 G N 2.187 111.012 108.800 0.042 0.000 2.814 98 G HA2 0.537 4.497 3.960 -0.000 0.000 0.300 98 G HA3 0.537 4.497 3.960 -0.000 0.000 0.300 98 G C -0.824 174.076 174.900 0.001 0.000 1.406 98 G CA -0.214 44.903 45.100 0.028 0.000 1.041 98 G HN 0.428 nan 8.290 nan 0.000 0.532 99 I N 3.199 123.748 120.570 -0.035 0.000 2.412 99 I HA 0.448 4.618 4.170 -0.000 0.000 0.296 99 I C -0.304 175.726 176.117 -0.145 0.000 0.987 99 I CA -2.018 59.199 61.300 -0.138 0.000 1.180 99 I CB 1.645 39.438 38.000 -0.345 0.000 1.340 99 I HN 0.208 nan 8.210 nan 0.000 0.455 100 I N 6.522 127.015 120.570 -0.129 0.000 2.362 100 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 100 I C -0.046 176.012 176.117 -0.100 0.000 0.994 100 I CA -0.675 60.582 61.300 -0.072 0.000 1.158 100 I CB 1.620 39.610 38.000 -0.017 0.000 1.315 100 I HN 0.091 nan 8.210 nan 0.000 0.451 101 V N 5.528 125.404 119.914 -0.063 0.000 2.483 101 V HA 0.844 4.964 4.120 -0.000 0.000 0.295 101 V C 0.226 176.405 176.094 0.141 0.000 1.035 101 V CA -0.574 61.718 62.300 -0.012 0.000 0.896 101 V CB 1.645 33.448 31.823 -0.034 0.000 0.986 101 V HN 0.884 nan 8.190 nan 0.000 0.447 102 A N 3.255 126.184 122.820 0.183 0.000 2.459 102 A HA 0.950 5.270 4.320 -0.000 0.000 0.296 102 A C -0.227 177.510 177.584 0.255 0.000 1.039 102 A CA 0.022 52.184 52.037 0.208 0.000 0.698 102 A CB 1.889 20.991 19.000 0.171 0.000 1.261 102 A HN 1.249 nan 8.150 nan 0.000 0.405 103 G N -0.274 108.673 108.800 0.245 0.000 2.692 103 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 103 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 103 G C -2.017 173.032 174.900 0.249 0.000 1.423 103 G CA -0.501 44.758 45.100 0.266 0.000 0.843 103 G HN 1.120 nan 8.290 nan 0.000 0.486 104 Y N 0.881 121.262 120.300 0.135 0.000 2.341 104 Y HA 0.574 5.123 4.550 -0.000 0.000 0.338 104 Y C 0.060 176.014 175.900 0.090 0.000 0.965 104 Y CA -0.426 57.727 58.100 0.087 0.000 1.108 104 Y CB 2.254 40.750 38.460 0.059 0.000 1.180 104 Y HN 0.719 nan 8.280 nan 0.000 0.458 105 D N 1.250 121.277 120.400 -0.622 0.000 3.300 105 D HA 0.141 4.781 4.640 -0.000 0.000 0.214 105 D C 0.370 176.215 176.300 -0.760 0.000 1.227 105 D CA 0.615 54.351 54.000 -0.441 0.000 1.341 105 D CB 0.387 41.063 40.800 -0.207 0.000 0.921 105 D HN 0.658 nan 8.370 nan 0.000 0.175 106 N N 0.660 119.285 118.700 -0.125 0.000 2.634 106 N HA -0.359 4.381 4.740 -0.000 0.000 0.239 106 N C 0.411 175.834 175.510 -0.145 0.000 1.164 106 N CA 1.725 54.714 53.050 -0.102 0.000 0.915 106 N CB -0.580 37.873 38.487 -0.058 0.000 1.189 106 N HN 0.550 nan 8.380 nan 0.000 0.594 107 K N -1.296 118.931 120.400 -0.289 0.000 1.968 107 K HA -0.219 4.101 4.320 -0.000 0.000 0.393 107 K C 0.284 176.749 176.600 -0.225 0.000 1.775 107 K CA 1.575 57.676 56.287 -0.310 0.000 0.654 107 K CB -1.510 30.942 32.500 -0.081 0.000 1.066 107 K HN 0.258 nan 8.250 nan 0.000 0.701 108 G N 1.098 109.905 108.800 0.011 0.000 2.395 108 G HA2 0.496 4.456 3.960 -0.000 0.000 0.283 108 G HA3 0.496 4.456 3.960 -0.000 0.000 0.283 108 G C -1.009 173.922 174.900 0.052 0.000 1.178 108 G CA -0.229 44.928 45.100 0.096 0.000 0.837 108 G HN 0.441 nan 8.290 nan 0.000 0.518 109 E N -0.054 120.193 120.200 0.078 0.000 2.367 109 E HA 0.530 4.880 4.350 -0.000 0.000 0.273 109 E C -1.363 175.253 176.600 0.027 0.000 0.903 109 E CA -0.804 55.608 56.400 0.020 0.000 0.764 109 E CB 3.074 32.809 29.700 0.058 0.000 1.252 109 E HN 0.253 nan 8.360 nan 0.000 0.446 110 V N 2.384 122.212 119.914 -0.142 0.000 2.577 110 V HA 0.401 4.521 4.120 -0.000 0.000 0.303 110 V C -1.575 174.341 176.094 -0.297 0.000 1.042 110 V CA -0.762 61.483 62.300 -0.091 0.000 0.872 110 V CB 1.006 32.805 31.823 -0.039 0.000 0.998 110 V HN 0.566 nan 8.190 nan 0.000 0.423 111 Y N 1.579 121.878 120.300 -0.001 0.000 2.425 111 Y HA 0.645 5.195 4.550 -0.000 0.000 0.344 111 Y C 0.365 176.249 175.900 -0.026 0.000 0.969 111 Y CA -0.617 57.477 58.100 -0.011 0.000 1.052 111 Y CB 2.394 40.844 38.460 -0.016 0.000 1.215 111 Y HN 0.526 nan 8.280 nan 0.000 0.451 112 T N 4.120 118.755 114.554 0.135 0.000 2.807 112 T HA 0.667 5.017 4.350 -0.000 0.000 0.279 112 T C -1.116 173.664 174.700 0.133 0.000 0.993 112 T CA -0.461 61.689 62.100 0.083 0.000 0.970 112 T CB 0.159 69.047 68.868 0.033 0.000 0.950 112 T HN 0.417 nan 8.240 nan 0.000 0.441 113 I N 9.026 129.636 120.570 0.067 0.000 2.428 113 I HA 0.362 4.532 4.170 -0.000 0.000 0.279 113 I C -1.971 174.193 176.117 0.080 0.000 1.040 113 I CA -2.115 59.233 61.300 0.081 0.000 1.171 113 I CB 1.653 39.679 38.000 0.043 0.000 1.312 113 I HN 0.449 nan 8.210 nan 0.000 0.470 114 P HA 0.176 nan 4.420 nan 0.000 0.277 114 P C 1.159 178.509 177.300 0.083 0.000 1.271 114 P CA -0.562 62.586 63.100 0.081 0.000 0.795 114 P CB 1.258 33.003 31.700 0.075 0.000 1.101 115 L N 1.059 122.320 121.223 0.063 0.000 2.058 115 L HA -0.243 4.097 4.340 -0.000 0.000 0.226 115 L C 2.725 179.642 176.870 0.078 0.000 1.089 115 L CA 3.016 57.893 54.840 0.061 0.000 0.799 115 L CB -2.056 40.029 42.059 0.044 0.000 0.900 115 L HN 0.657 nan 8.230 nan 0.000 0.442 116 G N -2.764 106.091 108.800 0.092 0.000 2.471 116 G HA2 0.166 4.126 3.960 -0.000 0.000 0.219 116 G HA3 0.166 4.126 3.960 -0.000 0.000 0.219 116 G C 1.192 176.197 174.900 0.176 0.000 1.125 116 G CA 0.831 46.001 45.100 0.117 0.000 0.775 116 G HN 0.863 nan 8.290 nan 0.000 0.548 117 G N -0.857 108.041 108.800 0.164 0.000 2.154 117 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.186 117 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.186 117 G C 0.443 175.408 174.900 0.108 0.000 1.000 117 G CA 0.595 45.811 45.100 0.193 0.000 0.664 117 G HN 1.374 nan 8.290 nan 0.000 0.513 118 S N -0.840 114.905 115.700 0.074 0.000 2.652 118 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 118 S C 0.120 174.642 174.600 -0.130 0.000 1.243 118 S CA -0.130 58.034 58.200 -0.059 0.000 0.999 118 S CB 2.603 65.812 63.200 0.015 0.000 0.973 118 S HN 1.242 nan 8.310 nan 0.000 0.544 119 V N 1.765 121.466 119.914 -0.356 0.000 2.680 119 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 119 V C -0.759 174.989 176.094 -0.576 0.000 1.052 119 V CA -0.714 61.425 62.300 -0.268 0.000 0.908 119 V CB 1.420 33.178 31.823 -0.108 0.000 1.001 119 V HN 0.988 nan 8.190 nan 0.000 0.431 120 H N 2.392 121.507 119.070 0.075 0.000 2.934 120 H HA 0.396 4.952 4.556 -0.000 0.000 0.340 120 H C -0.829 174.491 175.328 -0.013 0.000 1.008 120 H CA -0.728 55.336 56.048 0.025 0.000 1.317 120 H CB 2.491 32.241 29.762 -0.020 0.000 1.670 120 H HN 0.639 nan 8.280 nan 0.000 0.516 121 K N 4.207 124.605 120.400 -0.003 0.000 2.234 121 K HA 0.516 4.836 4.320 -0.000 0.000 0.282 121 K C -0.984 175.497 176.600 -0.199 0.000 1.039 121 K CA -0.301 55.799 56.287 -0.311 0.000 0.928 121 K CB 0.595 32.887 32.500 -0.348 0.000 1.039 121 K HN 0.469 nan 8.250 nan 0.000 0.470 122 L N 4.887 125.964 121.223 -0.243 0.000 2.409 122 L HA 0.366 4.706 4.340 -0.000 0.000 0.255 122 L C -2.006 174.765 176.870 -0.165 0.000 1.027 122 L CA -2.187 52.538 54.840 -0.191 0.000 0.834 122 L CB 2.205 44.122 42.059 -0.236 0.000 1.426 122 L HN 0.494 nan 8.230 nan 0.000 0.411 123 P HA -0.075 nan 4.420 nan 0.000 0.217 123 P C -1.216 176.076 177.300 -0.012 0.000 1.151 123 P CA 1.242 64.347 63.100 0.008 0.000 0.828 123 P CB 0.132 31.901 31.700 0.115 0.000 0.788 124 Y N -3.483 116.611 120.300 -0.344 0.000 2.624 124 Y HA 0.755 5.305 4.550 -0.000 0.000 0.334 124 Y C -1.906 173.863 175.900 -0.218 0.000 1.155 124 Y CA -1.974 55.952 58.100 -0.289 0.000 1.046 124 Y CB 0.615 38.776 38.460 -0.499 0.000 1.316 124 Y HN -0.128 nan 8.280 nan 0.000 0.457 125 A N 3.625 126.316 122.820 -0.215 0.000 2.515 125 A HA 0.839 5.159 4.320 -0.000 0.000 0.298 125 A C -1.616 175.900 177.584 -0.113 0.000 1.059 125 A CA -0.631 51.238 52.037 -0.279 0.000 0.698 125 A CB 1.610 20.508 19.000 -0.169 0.000 1.289 125 A HN 1.254 nan 8.150 nan 0.000 0.404 126 I N -1.505 118.960 120.570 -0.174 0.000 2.689 126 I HA 0.964 5.134 4.170 -0.000 0.000 0.299 126 I C -0.260 175.794 176.117 -0.105 0.000 1.059 126 I CA -0.808 60.418 61.300 -0.123 0.000 1.055 126 I CB 1.047 38.938 38.000 -0.183 0.000 1.243 126 I HN 1.258 nan 8.210 nan 0.000 0.425 127 A N 2.856 125.648 122.820 -0.047 0.000 2.529 127 A HA 0.996 5.316 4.320 -0.000 0.000 0.296 127 A C -0.097 177.493 177.584 0.009 0.000 1.205 127 A CA -0.316 51.715 52.037 -0.009 0.000 0.671 127 A CB 0.815 19.811 19.000 -0.005 0.000 1.301 127 A HN 2.535 nan 8.150 nan 0.000 0.450 128 G N -1.159 107.653 108.800 0.020 0.000 2.699 128 G HA2 0.242 4.202 3.960 -0.000 0.000 0.686 128 G HA3 0.242 4.202 3.960 -0.000 0.000 0.686 128 G C 0.784 175.700 174.900 0.027 0.000 1.301 128 G CA 0.438 45.553 45.100 0.027 0.000 0.816 128 G HN 2.252 nan 8.290 nan 0.000 0.595 129 S N -0.484 115.235 115.700 0.032 0.000 2.387 129 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 129 S C 2.547 177.158 174.600 0.019 0.000 1.035 129 S CA 2.162 60.376 58.200 0.024 0.000 1.014 129 S CB -0.520 62.715 63.200 0.057 0.000 0.836 129 S HN 2.229 nan 8.310 nan 0.000 0.466 130 G N 1.539 110.396 108.800 0.095 0.000 2.534 130 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.217 130 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.217 130 G C 1.619 176.594 174.900 0.126 0.000 1.128 130 G CA 0.842 46.060 45.100 0.197 0.000 0.784 130 G HN 0.768 nan 8.290 nan 0.000 0.542 131 S N 1.246 116.973 115.700 0.045 0.000 2.419 131 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 131 S C 2.422 177.089 174.600 0.110 0.000 1.016 131 S CA 2.072 60.292 58.200 0.033 0.000 0.974 131 S CB -1.057 62.139 63.200 -0.006 0.000 0.786 131 S HN 0.504 nan 8.310 nan 0.000 0.492 132 T N -0.478 114.065 114.554 -0.018 0.000 2.803 132 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 132 T C 1.302 175.965 174.700 -0.063 0.000 1.052 132 T CA 1.099 63.157 62.100 -0.069 0.000 1.136 132 T CB -0.944 67.637 68.868 -0.479 0.000 0.864 132 T HN 0.407 nan 8.240 nan 0.000 0.467 133 F N 1.852 121.904 119.950 0.170 0.000 2.661 133 F HA 0.327 4.854 4.527 -0.000 0.000 0.298 133 F C 1.750 177.636 175.800 0.144 0.000 1.137 133 F CA -0.567 57.498 58.000 0.109 0.000 1.454 133 F CB -0.586 38.485 39.000 0.119 0.000 1.103 133 F HN 0.351 nan 8.300 nan 0.000 0.577 134 I N -5.561 115.189 120.570 0.299 0.000 3.936 134 I HA 0.194 4.364 4.170 -0.000 0.000 0.330 134 I C 1.238 177.487 176.117 0.219 0.000 1.509 134 I CA -0.190 61.263 61.300 0.256 0.000 1.126 134 I CB -0.861 37.250 38.000 0.184 0.000 1.115 134 I HN -0.131 nan 8.210 nan 0.000 0.424 135 Y N 2.498 122.883 120.300 0.142 0.000 2.145 135 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 135 Y C 2.638 178.630 175.900 0.153 0.000 1.145 135 Y CA 2.309 60.484 58.100 0.125 0.000 1.148 135 Y CB -0.419 38.071 38.460 0.051 0.000 0.981 135 Y HN 0.333 nan 8.280 nan 0.000 0.507 136 G N -1.504 107.477 108.800 0.301 0.000 2.404 136 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.215 136 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.215 136 G C 1.518 176.551 174.900 0.221 0.000 1.174 136 G CA 0.962 46.196 45.100 0.222 0.000 0.780 136 G HN 0.455 nan 8.290 nan 0.000 0.537 137 Y N 1.033 121.425 120.300 0.154 0.000 2.128 137 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 137 Y C 2.921 178.938 175.900 0.195 0.000 1.154 137 Y CA 1.615 59.808 58.100 0.154 0.000 1.149 137 Y CB -0.610 37.937 38.460 0.146 0.000 0.976 137 Y HN 0.256 nan 8.280 nan 0.000 0.505 138 C N -0.085 119.358 119.300 0.237 0.000 2.440 138 C HA -0.155 4.305 4.460 -0.000 0.000 0.278 138 C C 2.465 177.567 174.990 0.187 0.000 1.295 138 C CA 1.470 60.644 59.018 0.260 0.000 1.738 138 C CB -1.255 26.661 27.740 0.294 0.000 1.987 138 C HN 0.699 nan 8.230 nan 0.000 0.492 139 D N 0.288 120.808 120.400 0.201 0.000 2.219 139 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 139 D C 2.206 178.557 176.300 0.085 0.000 0.970 139 D CA 0.995 55.111 54.000 0.193 0.000 0.851 139 D CB 0.064 40.980 40.800 0.193 0.000 0.943 139 D HN 0.280 nan 8.370 nan 0.000 0.488 140 K N -0.190 120.216 120.400 0.011 0.000 2.262 140 K HA 0.075 4.395 4.320 -0.000 0.000 0.200 140 K C 1.030 177.544 176.600 -0.143 0.000 1.049 140 K CA 0.576 56.832 56.287 -0.052 0.000 0.979 140 K CB -0.006 32.464 32.500 -0.051 0.000 0.773 140 K HN 0.188 nan 8.250 nan 0.000 0.474 141 N N -0.421 118.142 118.700 -0.228 0.000 2.220 141 N HA 0.039 4.779 4.740 -0.000 0.000 0.195 141 N C -0.240 174.998 175.510 -0.454 0.000 1.123 141 N CA -0.244 52.622 53.050 -0.307 0.000 0.874 141 N CB 0.250 38.491 38.487 -0.410 0.000 0.995 141 N HN -0.009 nan 8.380 nan 0.000 0.498 142 F N 2.020 121.586 119.950 -0.638 0.000 2.412 142 F HA 0.401 4.928 4.527 -0.000 0.000 0.348 142 F C 0.060 175.552 175.800 -0.514 0.000 1.102 142 F CA -0.519 56.907 58.000 -0.957 0.000 1.196 142 F CB 0.505 38.872 39.000 -1.055 0.000 1.144 142 F HN -0.223 nan 8.300 nan 0.000 0.541 143 R N 3.940 123.493 120.500 -1.580 0.000 2.771 143 R HA 0.306 4.646 4.340 -0.000 0.000 0.274 143 R C -1.089 174.382 176.300 -1.382 0.000 0.987 143 R CA -1.093 54.342 56.100 -1.108 0.000 0.908 143 R CB 1.987 31.931 30.300 -0.594 0.000 1.213 143 R HN 0.653 nan 8.270 nan 0.000 0.468 144 E N 0.728 120.485 120.200 -0.737 0.000 2.349 144 E HA 0.111 4.461 4.350 -0.000 0.000 0.262 144 E C -0.473 175.997 176.600 -0.218 0.000 1.088 144 E CA -0.075 56.104 56.400 -0.368 0.000 0.899 144 E CB 0.501 30.150 29.700 -0.085 0.000 1.044 144 E HN 0.566 nan 8.360 nan 0.000 0.420 145 N N 1.001 119.658 118.700 -0.072 0.000 2.725 145 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 145 N C -0.686 174.822 175.510 -0.003 0.000 1.103 145 N CA -0.010 53.032 53.050 -0.014 0.000 0.707 145 N CB -0.976 37.492 38.487 -0.031 0.000 1.043 145 N HN 0.389 nan 8.380 nan 0.000 0.553 146 M N 0.306 119.899 119.600 -0.011 0.000 2.157 146 M HA 0.149 4.629 4.480 -0.000 0.000 0.304 146 M C 1.249 177.628 176.300 0.132 0.000 1.171 146 M CA -0.022 55.262 55.300 -0.027 0.000 1.157 146 M CB 0.528 33.045 32.600 -0.138 0.000 1.403 146 M HN 0.259 nan 8.290 nan 0.000 0.473 147 S N 0.086 115.813 115.700 0.045 0.000 2.645 147 S HA 0.220 4.690 4.470 -0.000 0.000 0.266 147 S C 0.777 175.320 174.600 -0.095 0.000 1.258 147 S CA -0.769 57.486 58.200 0.092 0.000 0.990 147 S CB 1.180 64.394 63.200 0.023 0.000 0.967 147 S HN 0.810 nan 8.310 nan 0.000 0.556 148 K N 0.860 121.208 120.400 -0.086 0.000 2.032 148 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 148 K C 1.807 178.230 176.600 -0.296 0.000 1.048 148 K CA 2.026 58.067 56.287 -0.411 0.000 0.927 148 K CB -0.471 31.980 32.500 -0.082 0.000 0.712 148 K HN 0.804 nan 8.250 nan 0.000 0.441 149 E N 0.614 120.732 120.200 -0.137 0.000 2.085 149 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 149 E C 2.006 178.552 176.600 -0.092 0.000 0.994 149 E CA 1.656 58.001 56.400 -0.092 0.000 0.801 149 E CB -0.059 29.612 29.700 -0.049 0.000 0.743 149 E HN 0.451 nan 8.360 nan 0.000 0.453 150 E N 0.376 120.514 120.200 -0.103 0.000 2.077 150 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 150 E C 2.173 178.732 176.600 -0.069 0.000 0.989 150 E CA 1.516 57.864 56.400 -0.087 0.000 0.800 150 E CB -0.115 29.522 29.700 -0.105 0.000 0.746 150 E HN 0.196 nan 8.360 nan 0.000 0.452 151 T N 1.004 115.462 114.554 -0.159 0.000 2.708 151 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 151 T C 2.134 176.821 174.700 -0.021 0.000 1.037 151 T CA 1.097 63.133 62.100 -0.106 0.000 1.146 151 T CB -0.278 68.339 68.868 -0.418 0.000 0.865 151 T HN -0.030 nan 8.240 nan 0.000 0.435 152 V N 2.063 121.908 119.914 -0.115 0.000 2.392 152 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 152 V C 2.324 178.434 176.094 0.027 0.000 1.059 152 V CA 1.844 64.110 62.300 -0.056 0.000 1.051 152 V CB -0.595 31.181 31.823 -0.077 0.000 0.658 152 V HN 0.426 nan 8.190 nan 0.000 0.455 153 D N -0.786 119.646 120.400 0.053 0.000 2.117 153 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 153 D C 1.834 178.264 176.300 0.218 0.000 0.982 153 D CA 1.053 55.133 54.000 0.134 0.000 0.828 153 D CB -0.302 40.534 40.800 0.061 0.000 0.967 153 D HN 0.446 nan 8.370 nan 0.000 0.464 154 F N 1.428 121.386 119.950 0.013 0.000 2.102 154 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 154 F C 2.087 177.963 175.800 0.126 0.000 1.105 154 F CA 1.118 59.148 58.000 0.050 0.000 1.239 154 F CB -0.522 38.471 39.000 -0.013 0.000 0.991 154 F HN -0.124 nan 8.300 nan 0.000 0.474 155 I N 0.232 120.751 120.570 -0.084 0.000 2.179 155 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 155 I C 2.542 178.601 176.117 -0.097 0.000 1.088 155 I CA 1.673 62.859 61.300 -0.190 0.000 1.357 155 I CB -0.544 37.418 38.000 -0.064 0.000 1.051 155 I HN 0.109 nan 8.210 nan 0.000 0.409 156 K N 0.222 120.620 120.400 -0.003 0.000 2.032 156 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 156 K C 2.170 178.749 176.600 -0.034 0.000 1.048 156 K CA 1.816 58.099 56.287 -0.007 0.000 0.927 156 K CB -0.101 32.416 32.500 0.029 0.000 0.712 156 K HN 0.307 nan 8.250 nan 0.000 0.441 157 H N -0.535 118.502 119.070 -0.055 0.000 2.357 157 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 157 H C 2.222 177.426 175.328 -0.205 0.000 1.082 157 H CA 1.786 57.785 56.048 -0.083 0.000 1.342 157 H CB -0.077 29.727 29.762 0.069 0.000 1.389 157 H HN 0.152 nan 8.280 nan 0.000 0.511 158 S N 0.163 115.838 115.700 -0.042 0.000 2.348 158 S HA -0.118 4.352 4.470 -0.000 0.000 0.221 158 S C 2.239 176.774 174.600 -0.108 0.000 1.033 158 S CA 1.128 59.259 58.200 -0.116 0.000 1.010 158 S CB -0.329 62.713 63.200 -0.264 0.000 0.891 158 S HN 0.271 nan 8.310 nan 0.000 0.442 159 L N 1.825 122.985 121.223 -0.104 0.000 2.141 159 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 159 L C 2.747 179.571 176.870 -0.077 0.000 1.094 159 L CA 1.333 56.132 54.840 -0.069 0.000 0.763 159 L CB -0.850 41.171 42.059 -0.063 0.000 0.908 159 L HN 0.453 nan 8.230 nan 0.000 0.437 160 S N -1.129 114.499 115.700 -0.121 0.000 2.402 160 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 160 S C 1.935 176.441 174.600 -0.158 0.000 1.021 160 S CA 0.681 58.791 58.200 -0.151 0.000 0.974 160 S CB -0.177 62.900 63.200 -0.205 0.000 0.800 160 S HN 0.384 nan 8.310 nan 0.000 0.484 161 Q N 1.261 120.978 119.800 -0.137 0.000 2.083 161 Q HA 0.199 4.539 4.340 -0.000 0.000 0.198 161 Q C 2.646 178.690 176.000 0.074 0.000 0.969 161 Q CA 1.526 57.291 55.803 -0.064 0.000 0.838 161 Q CB -0.933 27.767 28.738 -0.064 0.000 0.900 161 Q HN 0.708 nan 8.270 nan 0.000 0.436 162 A N 0.856 123.733 122.820 0.095 0.000 1.908 162 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 162 A C 2.125 179.783 177.584 0.122 0.000 1.181 162 A CA 1.180 53.337 52.037 0.199 0.000 0.627 162 A CB -0.664 18.419 19.000 0.138 0.000 0.818 162 A HN 0.331 nan 8.150 nan 0.000 0.445 163 I N -0.822 119.750 120.570 0.003 0.000 2.394 163 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 163 I C 2.478 178.511 176.117 -0.139 0.000 1.136 163 I CA 1.606 62.878 61.300 -0.048 0.000 1.425 163 I CB -0.201 37.754 38.000 -0.075 0.000 1.079 163 I HN 0.383 nan 8.210 nan 0.000 0.425 164 K N 0.648 120.894 120.400 -0.256 0.000 2.057 164 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 164 K C 1.804 177.999 176.600 -0.675 0.000 1.049 164 K CA 1.779 57.745 56.287 -0.534 0.000 0.931 164 K CB -0.110 31.931 32.500 -0.764 0.000 0.714 164 K HN 0.301 nan 8.250 nan 0.000 0.440 165 W N 0.375 121.530 121.300 -0.242 0.000 2.762 165 W HA 0.125 4.785 4.660 -0.000 0.000 0.265 165 W C 0.097 176.347 176.519 -0.447 0.000 1.263 165 W CA -0.692 56.366 57.345 -0.478 0.000 1.411 165 W CB 0.300 29.212 29.460 -0.912 0.000 1.065 165 W HN 0.012 nan 8.180 nan 0.000 0.609 166 D N -0.317 120.108 120.400 0.041 0.000 2.359 166 D HA 0.227 4.867 4.640 -0.000 0.000 0.230 166 D C 1.473 177.832 176.300 0.097 0.000 1.118 166 D CA 0.029 54.154 54.000 0.207 0.000 0.844 166 D CB 1.367 42.409 40.800 0.404 0.000 1.059 166 D HN 0.052 nan 8.370 nan 0.000 0.493 167 G N 2.134 110.983 108.800 0.082 0.000 2.470 167 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 167 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 167 G C 1.307 176.232 174.900 0.042 0.000 1.121 167 G CA 0.331 45.456 45.100 0.041 0.000 0.766 167 G HN 0.500 nan 8.290 nan 0.000 0.553 168 S N -0.042 115.701 115.700 0.072 0.000 2.561 168 S HA 0.199 4.669 4.470 -0.000 0.000 0.225 168 S C 0.935 175.560 174.600 0.042 0.000 0.977 168 S CA -0.030 58.203 58.200 0.055 0.000 0.926 168 S CB 0.163 63.406 63.200 0.071 0.000 0.769 168 S HN 0.256 nan 8.310 nan 0.000 0.533 169 S N 0.056 115.783 115.700 0.046 0.000 2.568 169 S HA 0.855 5.325 4.470 -0.000 0.000 0.302 169 S C 0.301 174.899 174.600 -0.004 0.000 1.082 169 S CA -0.432 57.785 58.200 0.028 0.000 1.009 169 S CB 1.974 65.206 63.200 0.053 0.000 1.069 169 S HN 0.525 nan 8.310 nan 0.000 0.500 170 G N -0.505 108.284 108.800 -0.018 0.000 2.327 170 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 170 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 170 G C -0.082 174.795 174.900 -0.038 0.000 1.290 170 G CA 0.317 45.395 45.100 -0.038 0.000 0.857 170 G HN 1.625 nan 8.290 nan 0.000 0.520 171 G N -1.884 106.888 108.800 -0.046 0.000 2.509 171 G HA2 0.300 4.260 3.960 -0.000 0.000 0.256 171 G HA3 0.300 4.260 3.960 -0.000 0.000 0.256 171 G C 0.691 175.567 174.900 -0.040 0.000 1.152 171 G CA 1.400 46.475 45.100 -0.042 0.000 0.951 171 G HN 2.363 nan 8.290 nan 0.000 0.559 172 V N -0.941 118.954 119.914 -0.031 0.000 2.966 172 V HA 0.826 4.946 4.120 -0.000 0.000 0.317 172 V C 0.767 176.844 176.094 -0.028 0.000 1.070 172 V CA -1.059 61.223 62.300 -0.031 0.000 1.008 172 V CB 1.649 33.459 31.823 -0.022 0.000 1.070 172 V HN 0.902 nan 8.190 nan 0.000 0.457 173 I N 2.537 123.088 120.570 -0.031 0.000 2.339 173 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 173 I C 0.321 176.425 176.117 -0.022 0.000 0.994 173 I CA -0.402 60.880 61.300 -0.029 0.000 1.191 173 I CB 1.240 39.215 38.000 -0.042 0.000 1.343 173 I HN 0.662 nan 8.210 nan 0.000 0.458 174 R N 6.942 127.435 120.500 -0.011 0.000 2.604 174 R HA 0.786 5.126 4.340 -0.000 0.000 0.287 174 R C -0.868 175.422 176.300 -0.016 0.000 0.970 174 R CA -0.739 55.357 56.100 -0.007 0.000 0.946 174 R CB 2.253 32.562 30.300 0.015 0.000 1.127 174 R HN 0.533 nan 8.270 nan 0.000 0.473 175 M N 1.464 121.043 119.600 -0.035 0.000 2.550 175 M HA 0.451 4.931 4.480 -0.000 0.000 0.292 175 M C -1.282 174.951 176.300 -0.112 0.000 1.221 175 M CA -1.105 54.161 55.300 -0.057 0.000 0.873 175 M CB 2.864 35.430 32.600 -0.056 0.000 1.727 175 M HN 0.221 nan 8.290 nan 0.000 0.459 176 V N 2.498 122.313 119.914 -0.165 0.000 2.525 176 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 176 V C -0.769 175.179 176.094 -0.243 0.000 1.034 176 V CA -0.762 61.343 62.300 -0.325 0.000 0.863 176 V CB 2.191 33.623 31.823 -0.651 0.000 0.999 176 V HN 0.635 nan 8.190 nan 0.000 0.423 177 V N 6.381 126.176 119.914 -0.198 0.000 2.370 177 V HA 0.477 4.597 4.120 -0.000 0.000 0.279 177 V C -0.527 175.501 176.094 -0.110 0.000 1.029 177 V CA -0.565 61.686 62.300 -0.083 0.000 0.870 177 V CB 1.489 33.293 31.823 -0.032 0.000 0.984 177 V HN 0.545 nan 8.190 nan 0.000 0.451 178 L N 6.089 127.286 121.223 -0.043 0.000 2.295 178 L HA 0.723 5.063 4.340 -0.000 0.000 0.281 178 L C 0.374 177.119 176.870 -0.209 0.000 1.018 178 L CA 0.379 55.176 54.840 -0.072 0.000 0.841 178 L CB 1.420 43.502 42.059 0.038 0.000 1.218 178 L HN 0.973 nan 8.230 nan 0.000 0.424 179 T N -1.241 113.047 114.554 -0.443 0.000 2.778 179 T HA 0.669 5.019 4.350 -0.000 0.000 0.293 179 T C 0.985 175.067 174.700 -1.029 0.000 1.144 179 T CA -0.140 61.404 62.100 -0.926 0.000 1.010 179 T CB 1.342 69.961 68.868 -0.415 0.000 1.325 179 T HN 0.274 nan 8.240 nan 0.000 0.515 180 A N 0.381 122.611 122.820 -0.982 0.000 1.978 180 A HA 0.419 4.739 4.320 -0.000 0.000 0.220 180 A C 1.641 179.143 177.584 -0.137 0.000 1.170 180 A CA 1.388 53.259 52.037 -0.277 0.000 0.636 180 A CB -1.493 17.515 19.000 0.015 0.000 0.810 180 A HN 1.401 nan 8.150 nan 0.000 0.448 184 V N 0.956 120.856 119.914 -0.024 0.000 2.487 184 V HA 0.662 4.782 4.120 -0.000 0.000 0.298 184 V C -0.433 175.620 176.094 -0.068 0.000 1.028 184 V CA -0.513 61.751 62.300 -0.059 0.000 0.860 184 V CB 1.464 33.294 31.823 0.013 0.000 0.991 184 V HN 0.745 nan 8.190 nan 0.000 0.427 185 E N 4.218 124.352 120.200 -0.112 0.000 2.210 185 E HA 0.479 4.829 4.350 -0.000 0.000 0.266 185 E C -0.887 175.641 176.600 -0.121 0.000 0.883 185 E CA -0.918 55.431 56.400 -0.086 0.000 0.761 185 E CB 1.450 31.114 29.700 -0.061 0.000 1.156 185 E HN 0.481 nan 8.360 nan 0.000 0.412 186 R N 4.503 124.955 120.500 -0.080 0.000 2.255 186 R HA 0.444 4.784 4.340 -0.000 0.000 0.326 186 R C -0.427 175.843 176.300 -0.049 0.000 0.986 186 R CA -0.314 55.742 56.100 -0.073 0.000 0.847 186 R CB 0.632 30.918 30.300 -0.023 0.000 1.111 186 R HN 0.543 nan 8.270 nan 0.000 0.452 187 L N 0.000 121.190 121.223 -0.054 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 187 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502