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 3nzw_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 0.000 174.732 174.700 0.054 0.000 1.109 1 T CA 0.000 62.127 62.100 0.046 0.000 1.349 1 T CB 0.000 68.892 68.868 0.040 0.000 0.612 2 S N 2.862 118.588 115.700 0.042 0.000 2.659 2 S HA 0.785 5.255 4.470 -0.000 0.000 0.312 2 S C -0.467 174.146 174.600 0.022 0.000 1.114 2 S CA -0.757 57.467 58.200 0.039 0.000 1.063 2 S CB 0.354 63.580 63.200 0.043 0.000 0.996 2 S HN 0.686 nan 8.310 nan 0.000 0.478 3 I N 0.952 121.532 120.570 0.018 0.000 2.769 3 I HA 0.833 5.003 4.170 -0.000 0.000 0.298 3 I C -0.780 175.342 176.117 0.010 0.000 1.128 3 I CA -1.196 60.114 61.300 0.017 0.000 1.031 3 I CB 2.122 40.137 38.000 0.026 0.000 1.235 3 I HN 0.696 nan 8.210 nan 0.000 0.423 4 M N 3.430 123.041 119.600 0.019 0.000 2.603 4 M HA 0.938 5.418 4.480 -0.000 0.000 0.275 4 M C -1.997 174.343 176.300 0.068 0.000 1.226 4 M CA -0.680 54.642 55.300 0.037 0.000 0.870 4 M CB 2.407 35.026 32.600 0.032 0.000 1.716 4 M HN 0.813 nan 8.290 nan 0.000 0.482 5 A N 1.608 124.488 122.820 0.101 0.000 2.398 5 A HA 0.822 5.142 4.320 -0.000 0.000 0.301 5 A C -1.431 176.272 177.584 0.199 0.000 1.041 5 A CA -0.726 51.387 52.037 0.128 0.000 0.711 5 A CB 1.920 20.980 19.000 0.101 0.000 1.240 5 A HN 0.761 nan 8.150 nan 0.000 0.420 6 V N 2.281 122.344 119.914 0.249 0.000 2.525 6 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 6 V C 0.464 176.788 176.094 0.382 0.000 1.034 6 V CA -0.291 62.217 62.300 0.346 0.000 0.863 6 V CB 1.663 33.746 31.823 0.434 0.000 0.999 6 V HN 1.096 nan 8.190 nan 0.000 0.423 7 T N 2.440 117.210 114.554 0.360 0.000 2.910 7 T HA 0.787 5.137 4.350 -0.000 0.000 0.293 7 T C -0.539 174.430 174.700 0.449 0.000 1.015 7 T CA -0.227 62.073 62.100 0.334 0.000 1.094 7 T CB 1.147 70.135 68.868 0.199 0.000 0.968 7 T HN 0.817 nan 8.240 nan 0.000 0.521 8 F N -1.309 118.718 119.950 0.128 0.000 2.923 8 F HA 0.588 5.115 4.527 -0.000 0.000 0.323 8 F C -0.153 175.681 175.800 0.057 0.000 1.189 8 F CA -1.904 56.140 58.000 0.073 0.000 0.930 8 F CB 1.358 40.388 39.000 0.050 0.000 1.414 8 F HN 0.652 nan 8.300 nan 0.000 0.496 9 K N 2.383 122.795 120.400 0.020 0.000 2.196 9 K HA -0.135 4.185 4.320 -0.000 0.000 0.254 9 K C 0.790 177.195 176.600 -0.324 0.000 1.303 9 K CA 0.101 56.333 56.287 -0.093 0.000 1.306 9 K CB 0.164 32.705 32.500 0.068 0.000 0.803 9 K HN 0.648 nan 8.250 nan 0.000 0.469 10 K N 3.345 123.677 120.400 -0.114 0.000 3.060 10 K HA -0.159 4.161 4.320 -0.000 0.000 0.226 10 K C 0.281 176.827 176.600 -0.090 0.000 0.756 10 K CA 1.058 57.303 56.287 -0.070 0.000 0.933 10 K CB -0.696 31.781 32.500 -0.039 0.000 0.792 10 K HN 0.789 nan 8.250 nan 0.000 0.441 11 G N -1.315 106.916 108.800 -0.950 0.000 3.088 11 G HA2 0.394 4.354 3.960 -0.000 0.000 0.197 11 G HA3 0.394 4.354 3.960 -0.000 0.000 0.197 11 G C -0.805 173.979 174.900 -0.192 0.000 1.611 11 G CA 0.141 45.060 45.100 -0.301 0.000 0.771 11 G HN 0.184 nan 8.290 nan 0.000 0.789 12 V N -0.073 119.919 119.914 0.131 0.000 3.167 12 V HA 0.630 4.750 4.120 -0.000 0.000 0.293 12 V C -1.788 174.540 176.094 0.391 0.000 1.379 12 V CA -0.772 61.745 62.300 0.362 0.000 1.019 12 V CB 2.095 34.058 31.823 0.234 0.000 1.115 12 V HN 0.499 nan 8.190 nan 0.000 0.442 13 I N 5.297 126.056 120.570 0.315 0.000 2.545 13 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 13 I C -1.356 174.819 176.117 0.097 0.000 1.040 13 I CA -0.794 60.591 61.300 0.142 0.000 1.068 13 I CB 2.007 40.032 38.000 0.042 0.000 1.251 13 I HN 0.365 nan 8.210 nan 0.000 0.424 14 L N 4.612 125.854 121.223 0.032 0.000 2.329 14 L HA 0.844 5.184 4.340 -0.000 0.000 0.279 14 L C 0.329 177.206 176.870 0.011 0.000 1.014 14 L CA -0.010 54.854 54.840 0.041 0.000 0.814 14 L CB 1.818 43.908 42.059 0.052 0.000 1.257 14 L HN 0.694 nan 8.230 nan 0.000 0.424 15 G N 0.940 109.753 108.800 0.022 0.000 2.619 15 G HA2 0.914 4.874 3.960 -0.000 0.000 0.296 15 G HA3 0.914 4.874 3.960 -0.000 0.000 0.296 15 G C -1.889 173.018 174.900 0.011 0.000 1.334 15 G CA -0.232 44.869 45.100 0.002 0.000 0.934 15 G HN 0.851 nan 8.290 nan 0.000 0.476 16 A N 0.737 123.560 122.820 0.005 0.000 2.597 16 A HA 0.659 4.979 4.320 -0.000 0.000 0.292 16 A C -1.227 176.358 177.584 0.002 0.000 1.057 16 A CA -0.630 51.414 52.037 0.012 0.000 0.674 16 A CB 1.370 20.390 19.000 0.034 0.000 1.278 16 A HN 0.963 nan 8.150 nan 0.000 0.416 17 D N 0.600 121.001 120.400 0.002 0.000 2.304 17 D HA 0.622 5.262 4.640 -0.000 0.000 0.247 17 D C 0.876 177.176 176.300 0.000 0.000 1.089 17 D CA 0.332 54.327 54.000 -0.008 0.000 0.910 17 D CB 1.642 42.437 40.800 -0.008 0.000 1.199 17 D HN 0.910 nan 8.370 nan 0.000 0.426 18 L N -0.404 120.738 121.223 -0.135 0.000 2.047 18 L HA -0.148 4.192 4.340 -0.000 0.000 0.499 18 L C 0.416 177.250 176.870 -0.061 0.000 0.951 18 L CA 0.476 55.226 54.840 -0.150 0.000 3.296 18 L CB -0.994 40.822 42.059 -0.405 0.000 0.773 18 L HN 0.856 nan 8.230 nan 0.000 0.799 19 R N 0.513 121.004 120.500 -0.016 0.000 8.268 19 R HA 0.169 4.509 4.340 -0.000 0.000 0.243 19 R C -1.470 174.819 176.300 -0.018 0.000 0.833 19 R CA 0.614 56.698 56.100 -0.028 0.000 2.008 19 R CB -0.263 30.018 30.300 -0.032 0.000 1.137 19 R HN 0.406 nan 8.270 nan 0.000 0.986 20 T N 1.090 115.624 114.554 -0.033 0.000 2.840 20 T HA 0.627 4.977 4.350 -0.000 0.000 0.287 20 T C -0.093 174.582 174.700 -0.042 0.000 0.991 20 T CA -0.137 61.951 62.100 -0.019 0.000 0.964 20 T CB 1.732 70.597 68.868 -0.005 0.000 0.954 20 T HN 0.633 nan 8.240 nan 0.000 0.438 21 T N -0.652 113.892 114.554 -0.018 0.000 2.932 21 T HA 0.769 5.119 4.350 -0.000 0.000 0.289 21 T C -0.074 174.645 174.700 0.032 0.000 1.039 21 T CA -0.885 61.206 62.100 -0.015 0.000 1.024 21 T CB 1.651 70.518 68.868 -0.002 0.000 1.090 21 T HN 0.880 nan 8.240 nan 0.000 0.496 22 T N -0.918 113.680 114.554 0.073 0.000 3.068 22 T HA 0.671 5.021 4.350 -0.000 0.000 0.364 22 T C 0.852 175.620 174.700 0.114 0.000 1.161 22 T CA -0.027 62.131 62.100 0.096 0.000 1.155 22 T CB 0.184 69.128 68.868 0.126 0.000 1.060 22 T HN 1.836 nan 8.240 nan 0.000 0.513 23 G N 2.725 111.573 108.800 0.080 0.000 2.498 23 G HA2 0.023 3.983 3.960 -0.000 0.000 0.251 23 G HA3 0.023 3.983 3.960 -0.000 0.000 0.251 23 G C 0.862 175.811 174.900 0.081 0.000 1.170 23 G CA -0.103 45.044 45.100 0.077 0.000 0.944 23 G HN 1.631 nan 8.290 nan 0.000 0.567 24 A N -0.887 121.990 122.820 0.094 0.000 2.275 24 A HA 0.572 4.892 4.320 -0.000 0.000 0.212 24 A C 0.656 178.313 177.584 0.122 0.000 1.201 24 A CA 1.218 53.306 52.037 0.085 0.000 0.843 24 A CB -0.080 18.964 19.000 0.073 0.000 0.873 24 A HN 1.548 nan 8.150 nan 0.000 0.492 25 Y N 0.343 120.650 120.300 0.012 0.000 2.304 25 Y HA 0.522 5.072 4.550 -0.000 0.000 0.328 25 Y C -0.161 175.745 175.900 0.011 0.000 1.123 25 Y CA -1.417 56.689 58.100 0.010 0.000 1.218 25 Y CB 0.461 38.927 38.460 0.009 0.000 1.207 25 Y HN 0.125 nan 8.280 nan 0.000 0.495 26 I N 7.437 127.570 120.570 -0.729 0.000 2.281 26 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 26 I C 1.026 176.630 176.117 -0.855 0.000 1.085 26 I CA 0.042 61.000 61.300 -0.570 0.000 1.257 26 I CB 0.829 38.620 38.000 -0.349 0.000 1.430 26 I HN 0.903 nan 8.210 nan 0.000 0.489 27 A N 5.303 127.855 122.820 -0.447 0.000 1.969 27 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 27 A C 0.983 178.494 177.584 -0.122 0.000 1.169 27 A CA 1.291 53.214 52.037 -0.191 0.000 0.635 27 A CB -0.129 18.878 19.000 0.013 0.000 0.810 27 A HN 0.674 nan 8.150 nan 0.000 0.445 28 N N -1.331 117.295 118.700 -0.123 0.000 2.425 28 N HA 0.212 4.952 4.740 -0.000 0.000 0.289 28 N C 0.164 175.626 175.510 -0.080 0.000 1.074 28 N CA -0.435 52.572 53.050 -0.071 0.000 0.905 28 N CB 1.303 39.774 38.487 -0.027 0.000 1.586 28 N HN 0.324 nan 8.380 nan 0.000 0.490 29 R N 1.287 121.744 120.500 -0.071 0.000 2.362 29 R HA 0.209 4.549 4.340 -0.000 0.000 0.227 29 R C 0.266 176.543 176.300 -0.038 0.000 0.905 29 R CA 0.314 56.376 56.100 -0.064 0.000 1.067 29 R CB -0.043 30.215 30.300 -0.071 0.000 1.078 29 R HN 0.186 nan 8.270 nan 0.000 0.516 30 V N -1.601 118.298 119.914 -0.025 0.000 2.838 30 V HA 0.311 4.431 4.120 -0.000 0.000 0.363 30 V C -0.191 175.904 176.094 0.002 0.000 1.324 30 V CA -0.756 61.538 62.300 -0.011 0.000 1.220 30 V CB 0.282 32.101 31.823 -0.007 0.000 1.328 30 V HN 0.018 nan 8.190 nan 0.000 0.595 31 T N 1.988 116.543 114.554 0.002 0.000 2.903 31 T HA 0.195 4.545 4.350 -0.000 0.000 0.314 31 T C -0.182 174.536 174.700 0.030 0.000 1.078 31 T CA 0.893 63.002 62.100 0.016 0.000 1.114 31 T CB 0.926 69.803 68.868 0.015 0.000 0.987 31 T HN 0.687 nan 8.240 nan 0.000 0.548 32 D N 0.775 121.202 120.400 0.046 0.000 2.460 32 D HA 0.241 4.881 4.640 -0.000 0.000 0.232 32 D C 0.530 176.879 176.300 0.083 0.000 1.079 32 D CA -0.622 53.419 54.000 0.069 0.000 0.864 32 D CB 0.685 41.535 40.800 0.084 0.000 1.048 32 D HN 0.369 nan 8.370 nan 0.000 0.523 33 K N 2.500 122.950 120.400 0.082 0.000 2.393 33 K HA 0.190 4.510 4.320 -0.000 0.000 0.193 33 K C 0.387 177.065 176.600 0.130 0.000 1.026 33 K CA 0.063 56.403 56.287 0.089 0.000 1.064 33 K CB 0.513 33.052 32.500 0.065 0.000 0.833 33 K HN 0.362 nan 8.250 nan 0.000 0.521 34 L N 2.417 123.747 121.223 0.179 0.000 2.295 34 L HA 0.146 4.486 4.340 -0.000 0.000 0.288 34 L C -0.299 176.804 176.870 0.388 0.000 1.079 34 L CA -0.105 54.916 54.840 0.302 0.000 0.830 34 L CB 0.671 42.904 42.059 0.290 0.000 1.200 34 L HN -0.061 nan 8.230 nan 0.000 0.438 35 T N 3.340 118.069 114.554 0.292 0.000 2.771 35 T HA 0.302 4.652 4.350 -0.000 0.000 0.281 35 T C 0.060 174.673 174.700 -0.145 0.000 0.982 35 T CA -0.580 61.571 62.100 0.086 0.000 0.978 35 T CB 1.646 70.565 68.868 0.086 0.000 0.930 35 T HN 0.419 nan 8.240 nan 0.000 0.447 36 R N 2.941 123.041 120.500 -0.667 0.000 2.216 36 R HA 0.338 4.678 4.340 -0.000 0.000 0.332 36 R C 0.844 176.863 176.300 -0.468 0.000 1.056 36 R CA -0.165 55.224 56.100 -1.185 0.000 0.901 36 R CB 0.460 29.770 30.300 -1.649 0.000 1.039 36 R HN 0.605 nan 8.270 nan 0.000 0.456 37 V N 0.350 120.112 119.914 -0.254 0.000 3.661 37 V HA 0.313 4.433 4.120 -0.000 0.000 0.271 37 V C -0.069 176.055 176.094 0.050 0.000 1.315 37 V CA 0.094 62.368 62.300 -0.042 0.000 1.072 37 V CB -0.367 31.507 31.823 0.085 0.000 0.830 37 V HN 0.789 nan 8.190 nan 0.000 0.443 38 H N -0.956 118.031 119.070 -0.138 0.000 2.987 38 H HA 0.321 4.877 4.556 -0.000 0.000 0.316 38 H C 0.226 175.553 175.328 -0.002 0.000 1.380 38 H CA -0.140 55.883 56.048 -0.042 0.000 1.160 38 H CB 1.373 31.151 29.762 0.026 0.000 1.865 38 H HN -0.075 nan 8.280 nan 0.000 0.521 39 D N 1.473 121.662 120.400 -0.351 0.000 2.230 39 D HA -0.182 4.458 4.640 -0.000 0.000 0.189 39 D C 0.155 176.619 176.300 0.273 0.000 1.006 39 D CA 1.702 55.663 54.000 -0.065 0.000 0.853 39 D CB 0.185 40.886 40.800 -0.166 0.000 0.959 39 D HN 0.377 nan 8.370 nan 0.000 0.449 40 K N -0.147 120.428 120.400 0.292 0.000 2.861 40 K HA 0.375 4.695 4.320 -0.000 0.000 0.210 40 K C -0.355 176.523 176.600 0.463 0.000 1.112 40 K CA -0.072 56.464 56.287 0.415 0.000 1.076 40 K CB 0.988 33.693 32.500 0.341 0.000 0.853 40 K HN 0.111 nan 8.250 nan 0.000 0.463 41 I N 0.885 121.758 120.570 0.504 0.000 2.503 41 I HA 0.317 4.487 4.170 -0.000 0.000 0.282 41 I C -1.144 175.214 176.117 0.402 0.000 1.059 41 I CA -0.796 60.754 61.300 0.415 0.000 1.081 41 I CB 0.785 38.956 38.000 0.285 0.000 1.210 41 I HN 0.026 nan 8.210 nan 0.000 0.450 42 W N 5.717 127.111 121.300 0.155 0.000 2.804 42 W HA 0.743 5.403 4.660 0.000 0.000 0.352 42 W C -0.134 176.448 176.519 0.106 0.000 1.153 42 W CA -0.734 56.693 57.345 0.136 0.000 1.119 42 W CB 1.440 30.965 29.460 0.109 0.000 1.448 42 W HN 0.564 nan 8.180 nan 0.000 0.600 43 C N -0.601 118.886 119.300 0.311 0.000 3.086 43 C HA 0.845 5.305 4.460 -0.000 0.000 0.311 43 C C -0.819 174.247 174.990 0.126 0.000 1.260 43 C CA -1.092 57.998 59.018 0.121 0.000 1.426 43 C CB 0.646 28.349 27.740 -0.062 0.000 1.826 43 C HN 0.651 nan 8.230 nan 0.000 0.474 44 C N 2.260 121.592 119.300 0.053 0.000 2.351 44 C HA 0.787 5.247 4.460 -0.000 0.000 0.326 44 C C 0.331 175.334 174.990 0.022 0.000 1.272 44 C CA -0.353 58.702 59.018 0.061 0.000 1.650 44 C CB 0.492 28.263 27.740 0.053 0.000 2.257 44 C HN 0.977 nan 8.230 nan 0.000 0.505 45 R N 1.751 122.278 120.500 0.046 0.000 2.604 45 R HA 0.742 5.082 4.340 -0.000 0.000 0.287 45 R C -0.369 175.955 176.300 0.040 0.000 0.970 45 R CA -0.037 56.089 56.100 0.042 0.000 0.946 45 R CB 1.818 32.158 30.300 0.068 0.000 1.127 45 R HN 0.905 nan 8.270 nan 0.000 0.473 46 S N 0.193 115.916 115.700 0.037 0.000 2.556 46 S HA 0.868 5.338 4.470 -0.000 0.000 0.271 46 S C 0.029 174.653 174.600 0.041 0.000 1.135 46 S CA -0.120 58.102 58.200 0.038 0.000 0.858 46 S CB 2.339 65.559 63.200 0.032 0.000 1.114 46 S HN 0.992 nan 8.310 nan 0.000 0.468 47 G N 1.391 110.215 108.800 0.040 0.000 2.443 47 G HA2 0.067 4.027 3.960 -0.000 0.000 0.209 47 G HA3 0.067 4.027 3.960 -0.000 0.000 0.209 47 G C -0.082 174.842 174.900 0.041 0.000 1.176 47 G CA -0.206 44.918 45.100 0.040 0.000 1.074 47 G HN 2.031 nan 8.290 nan 0.000 0.577 48 S N 1.116 116.841 115.700 0.042 0.000 2.488 48 S HA 0.533 5.003 4.470 -0.000 0.000 0.278 48 S C 1.711 176.337 174.600 0.045 0.000 1.259 48 S CA 0.705 58.929 58.200 0.040 0.000 1.061 48 S CB 0.884 64.106 63.200 0.038 0.000 0.910 48 S HN 2.120 nan 8.310 nan 0.000 0.491 49 A N 5.641 128.486 122.820 0.042 0.000 1.933 49 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 49 A C 2.399 180.009 177.584 0.043 0.000 1.175 49 A CA 1.727 53.790 52.037 0.044 0.000 0.628 49 A CB -1.335 17.689 19.000 0.039 0.000 0.814 49 A HN 1.246 nan 8.150 nan 0.000 0.444 50 A N 0.077 122.919 122.820 0.038 0.000 1.902 50 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 50 A C 1.796 179.403 177.584 0.038 0.000 1.181 50 A CA 1.909 53.966 52.037 0.034 0.000 0.623 50 A CB -0.549 18.468 19.000 0.028 0.000 0.818 50 A HN 0.461 nan 8.150 nan 0.000 0.443 51 D N -0.364 120.061 120.400 0.043 0.000 2.084 51 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 51 D C 2.398 178.739 176.300 0.070 0.000 0.985 51 D CA 2.331 56.361 54.000 0.050 0.000 0.826 51 D CB -0.863 39.967 40.800 0.050 0.000 0.978 51 D HN 0.602 nan 8.370 nan 0.000 0.456 52 T N -1.191 113.410 114.554 0.079 0.000 2.833 52 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 52 T C 1.919 176.686 174.700 0.112 0.000 1.054 52 T CA 1.090 63.255 62.100 0.109 0.000 1.135 52 T CB -0.294 68.632 68.868 0.098 0.000 0.869 52 T HN 0.139 nan 8.240 nan 0.000 0.466 53 Q N 0.857 120.704 119.800 0.078 0.000 2.079 53 Q HA 0.104 4.444 4.340 -0.000 0.000 0.200 53 Q C 2.854 178.886 176.000 0.053 0.000 0.974 53 Q CA 1.401 57.243 55.803 0.064 0.000 0.840 53 Q CB -0.440 28.325 28.738 0.046 0.000 0.898 53 Q HN 0.734 nan 8.270 nan 0.000 0.430 54 A N 0.971 123.817 122.820 0.045 0.000 1.933 54 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 54 A C 1.968 179.571 177.584 0.032 0.000 1.175 54 A CA 1.074 53.128 52.037 0.028 0.000 0.628 54 A CB -0.447 18.567 19.000 0.023 0.000 0.814 54 A HN 0.238 nan 8.150 nan 0.000 0.444 55 I N 0.018 120.625 120.570 0.061 0.000 2.163 55 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 55 I C 2.997 179.115 176.117 0.002 0.000 1.081 55 I CA 1.462 62.796 61.300 0.057 0.000 1.353 55 I CB -1.767 36.330 38.000 0.162 0.000 1.054 55 I HN 0.354 nan 8.210 nan 0.000 0.407 56 A N 0.936 123.816 122.820 0.101 0.000 1.892 56 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 56 A C 1.998 179.583 177.584 0.002 0.000 1.188 56 A CA 2.287 54.380 52.037 0.092 0.000 0.631 56 A CB -0.821 18.278 19.000 0.165 0.000 0.822 56 A HN 0.386 nan 8.150 nan 0.000 0.447 57 D N -0.135 120.274 120.400 0.017 0.000 2.123 57 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 57 D C 1.790 178.102 176.300 0.020 0.000 0.992 57 D CA 1.245 55.252 54.000 0.010 0.000 0.833 57 D CB -0.344 40.458 40.800 0.004 0.000 0.954 57 D HN 0.554 nan 8.370 nan 0.000 0.455 58 I N 0.065 120.641 120.570 0.010 0.000 2.286 58 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 58 I C 2.332 178.521 176.117 0.119 0.000 1.104 58 I CA 0.427 61.766 61.300 0.065 0.000 1.397 58 I CB -0.044 37.993 38.000 0.062 0.000 1.072 58 I HN -0.110 nan 8.210 nan 0.000 0.417 59 V N 0.667 120.536 119.914 -0.074 0.000 2.287 59 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 59 V C 2.510 178.560 176.094 -0.073 0.000 1.053 59 V CA 2.266 64.443 62.300 -0.204 0.000 1.027 59 V CB -0.746 30.626 31.823 -0.752 0.000 0.646 59 V HN 0.529 nan 8.190 nan 0.000 0.447 60 Q N -0.743 119.030 119.800 -0.044 0.000 2.096 60 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 60 Q C 2.241 178.255 176.000 0.024 0.000 0.982 60 Q CA 2.562 58.365 55.803 0.001 0.000 0.850 60 Q CB -0.440 28.302 28.738 0.007 0.000 0.901 60 Q HN 0.774 nan 8.270 nan 0.000 0.422 61 Y N 0.267 120.529 120.300 -0.064 0.000 2.128 61 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 61 Y C 2.113 177.947 175.900 -0.111 0.000 1.154 61 Y CA 2.260 60.298 58.100 -0.103 0.000 1.149 61 Y CB -0.499 37.861 38.460 -0.166 0.000 0.976 61 Y HN 0.291 nan 8.280 nan 0.000 0.505 62 H N 0.125 119.047 119.070 -0.248 0.000 2.353 62 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 62 H C 2.353 177.562 175.328 -0.199 0.000 1.090 62 H CA 1.998 57.874 56.048 -0.287 0.000 1.327 62 H CB -0.277 29.419 29.762 -0.111 0.000 1.383 62 H HN 0.400 nan 8.280 nan 0.000 0.508 63 L N 0.360 121.556 121.223 -0.045 0.000 2.141 63 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 63 L C 2.572 179.412 176.870 -0.049 0.000 1.094 63 L CA 1.106 55.888 54.840 -0.096 0.000 0.763 63 L CB -0.332 41.620 42.059 -0.178 0.000 0.908 63 L HN 0.286 nan 8.230 nan 0.000 0.437 64 E N 0.758 120.925 120.200 -0.055 0.000 2.072 64 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 64 E C 2.197 178.737 176.600 -0.100 0.000 0.985 64 E CA 1.029 57.413 56.400 -0.027 0.000 0.801 64 E CB -0.003 29.674 29.700 -0.038 0.000 0.750 64 E HN 0.251 nan 8.360 nan 0.000 0.452 65 L N 0.306 121.387 121.223 -0.236 0.000 2.141 65 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 65 L C 2.053 178.812 176.870 -0.184 0.000 1.094 65 L CA 1.612 56.298 54.840 -0.257 0.000 0.763 65 L CB -0.783 41.020 42.059 -0.427 0.000 0.908 65 L HN 0.298 nan 8.230 nan 0.000 0.437 66 Y N -0.108 120.078 120.300 -0.190 0.000 2.145 66 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 66 Y C 2.398 178.206 175.900 -0.155 0.000 1.145 66 Y CA 2.420 60.455 58.100 -0.109 0.000 1.148 66 Y CB -0.520 37.933 38.460 -0.012 0.000 0.981 66 Y HN 0.170 nan 8.280 nan 0.000 0.507 67 T N -0.344 114.263 114.554 0.088 0.000 2.684 67 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 67 T C 2.029 176.669 174.700 -0.100 0.000 1.036 67 T CA 1.880 64.012 62.100 0.053 0.000 1.148 67 T CB -0.592 68.370 68.868 0.156 0.000 0.863 67 T HN 0.369 nan 8.240 nan 0.000 0.436 68 S N 1.399 117.018 115.700 -0.135 0.000 2.402 68 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 68 S C 2.138 176.571 174.600 -0.278 0.000 1.030 68 S CA 1.292 59.392 58.200 -0.167 0.000 1.003 68 S CB -0.288 62.817 63.200 -0.157 0.000 0.813 68 S HN 0.611 nan 8.310 nan 0.000 0.477 69 Q N -1.466 118.020 119.800 -0.524 0.000 2.390 69 Q HA 0.206 4.546 4.340 -0.000 0.000 0.216 69 Q C -0.124 175.421 176.000 -0.758 0.000 0.916 69 Q CA 0.489 55.821 55.803 -0.784 0.000 0.911 69 Q CB 0.354 28.278 28.738 -1.356 0.000 1.035 69 Q HN 0.588 nan 8.270 nan 0.000 0.541 73 T N 3.165 117.843 114.554 0.206 0.000 2.849 73 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 73 T C -1.794 173.049 174.700 0.239 0.000 1.010 73 T CA 0.370 62.614 62.100 0.241 0.000 1.161 73 T CB 0.640 69.645 68.868 0.228 0.000 0.989 73 T HN 0.485 nan 8.240 nan 0.000 0.523 74 P HA 0.274 nan 4.420 nan 0.000 0.286 74 P C -0.326 176.908 177.300 -0.110 0.000 1.261 74 P CA -0.711 62.291 63.100 -0.162 0.000 0.821 74 P CB 0.917 32.214 31.700 -0.672 0.000 1.013 75 S N 0.806 116.437 115.700 -0.114 0.000 2.603 75 S HA 0.101 4.571 4.470 -0.000 0.000 0.268 75 S C 1.302 175.852 174.600 -0.084 0.000 1.317 75 S CA -0.096 58.068 58.200 -0.060 0.000 1.012 75 S CB -0.226 62.945 63.200 -0.048 0.000 0.926 75 S HN 0.463 nan 8.310 nan 0.000 0.539 76 T N 0.931 115.481 114.554 -0.006 0.000 2.833 76 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 76 T C 1.598 176.196 174.700 -0.169 0.000 1.054 76 T CA 1.657 63.772 62.100 0.025 0.000 1.135 76 T CB -0.453 68.529 68.868 0.190 0.000 0.869 76 T HN 0.825 nan 8.240 nan 0.000 0.466 77 E N 0.374 120.454 120.200 -0.199 0.000 2.077 77 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 77 E C 2.157 178.538 176.600 -0.366 0.000 0.989 77 E CA 1.218 57.347 56.400 -0.453 0.000 0.800 77 E CB -0.032 29.570 29.700 -0.163 0.000 0.746 77 E HN 0.347 nan 8.360 nan 0.000 0.452 78 T N 0.255 114.654 114.554 -0.258 0.000 2.788 78 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 78 T C 1.730 176.271 174.700 -0.264 0.000 1.044 78 T CA 1.151 63.085 62.100 -0.276 0.000 1.139 78 T CB -0.179 68.460 68.868 -0.381 0.000 0.867 78 T HN 0.312 nan 8.240 nan 0.000 0.454 79 A N 1.323 124.013 122.820 -0.218 0.000 1.898 79 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 79 A C 2.616 180.223 177.584 0.039 0.000 1.181 79 A CA 1.761 53.743 52.037 -0.091 0.000 0.620 79 A CB -1.048 17.958 19.000 0.011 0.000 0.819 79 A HN 0.496 nan 8.150 nan 0.000 0.442 80 A N -0.918 121.837 122.820 -0.109 0.000 1.972 80 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 80 A C 2.436 179.979 177.584 -0.068 0.000 1.169 80 A CA 2.086 54.054 52.037 -0.115 0.000 0.635 80 A CB -0.810 17.839 19.000 -0.585 0.000 0.810 80 A HN 0.521 nan 8.150 nan 0.000 0.446 81 S N -0.724 114.882 115.700 -0.156 0.000 2.368 81 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 81 S C 1.890 176.436 174.600 -0.090 0.000 1.029 81 S CA 1.509 59.632 58.200 -0.128 0.000 0.988 81 S CB -0.394 62.710 63.200 -0.161 0.000 0.838 81 S HN 0.307 nan 8.310 nan 0.000 0.462 82 V N 1.141 120.981 119.914 -0.123 0.000 2.358 82 V HA -0.089 4.031 4.120 -0.000 0.000 0.246 82 V C 2.033 178.049 176.094 -0.131 0.000 1.047 82 V CA 1.715 63.902 62.300 -0.188 0.000 1.035 82 V CB -0.880 30.774 31.823 -0.282 0.000 0.658 82 V HN 0.452 nan 8.190 nan 0.000 0.452 83 F N 0.633 120.542 119.950 -0.068 0.000 2.069 83 F HA -0.167 4.360 4.527 0.000 0.000 0.298 83 F C 2.523 178.318 175.800 -0.009 0.000 1.113 83 F CA 2.098 60.085 58.000 -0.022 0.000 1.214 83 F CB -0.470 38.522 39.000 -0.013 0.000 0.978 83 F HN -0.006 nan 8.300 nan 0.000 0.474 84 K N 0.597 121.104 120.400 0.178 0.000 2.020 84 K HA -0.282 4.038 4.320 -0.000 0.000 0.212 84 K C 2.100 178.762 176.600 0.102 0.000 1.050 84 K CA 2.074 58.422 56.287 0.102 0.000 0.929 84 K CB -0.432 32.075 32.500 0.012 0.000 0.714 84 K HN 0.150 nan 8.250 nan 0.000 0.443 85 E N 0.816 121.043 120.200 0.045 0.000 2.070 85 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 85 E C 2.115 178.760 176.600 0.075 0.000 1.004 85 E CA 1.565 57.996 56.400 0.051 0.000 0.805 85 E CB -0.230 29.452 29.700 -0.029 0.000 0.744 85 E HN 0.359 nan 8.360 nan 0.000 0.451 86 L N -0.760 120.491 121.223 0.046 0.000 2.056 86 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 86 L C 2.558 179.478 176.870 0.084 0.000 1.078 86 L CA 1.090 55.960 54.840 0.050 0.000 0.749 86 L CB -0.354 41.720 42.059 0.026 0.000 0.901 86 L HN 0.319 nan 8.230 nan 0.000 0.433 87 C N -1.655 117.721 119.300 0.126 0.000 2.457 87 C HA -0.164 4.296 4.460 -0.000 0.000 0.278 87 C C 2.682 177.754 174.990 0.136 0.000 1.309 87 C CA 0.157 59.253 59.018 0.131 0.000 1.735 87 C CB -0.682 27.151 27.740 0.156 0.000 1.992 87 C HN 0.501 nan 8.230 nan 0.000 0.493 88 Y N 1.977 122.295 120.300 0.031 0.000 2.130 88 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 88 Y C 2.502 178.411 175.900 0.014 0.000 1.124 88 Y CA 1.919 60.030 58.100 0.019 0.000 1.118 88 Y CB -0.240 38.225 38.460 0.008 0.000 0.994 88 Y HN 0.127 nan 8.280 nan 0.000 0.497 89 E N 0.539 120.731 120.200 -0.014 0.000 2.209 89 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 89 E C 0.492 177.027 176.600 -0.109 0.000 0.993 89 E CA 1.260 57.598 56.400 -0.104 0.000 0.819 89 E CB -0.189 29.525 29.700 0.022 0.000 0.745 89 E HN 0.447 nan 8.360 nan 0.000 0.477 90 N N -0.166 118.500 118.700 -0.057 0.000 2.338 90 N HA 0.018 4.758 4.740 -0.000 0.000 0.251 90 N C 0.545 176.033 175.510 -0.037 0.000 1.199 90 N CA 0.054 53.081 53.050 -0.039 0.000 0.879 90 N CB 0.626 39.111 38.487 -0.003 0.000 1.159 90 N HN 0.250 nan 8.380 nan 0.000 0.514 91 K N -0.452 119.903 120.400 -0.075 0.000 2.152 91 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 91 K C 0.274 176.854 176.600 -0.033 0.000 1.048 91 K CA 0.837 57.096 56.287 -0.046 0.000 0.933 91 K CB 0.082 32.534 32.500 -0.080 0.000 0.721 91 K HN -0.086 nan 8.250 nan 0.000 0.447 95 L N 0.707 121.938 121.223 0.013 0.000 2.388 95 L HA 0.611 4.951 4.340 -0.000 0.000 0.264 95 L C -0.452 176.437 176.870 0.031 0.000 0.998 95 L CA -0.432 54.424 54.840 0.027 0.000 0.817 95 L CB 2.503 44.585 42.059 0.038 0.000 1.338 95 L HN -0.166 nan 8.230 nan 0.000 0.414 96 T N 1.801 116.378 114.554 0.037 0.000 3.141 96 T HA 0.645 4.995 4.350 -0.000 0.000 0.377 96 T C -0.624 174.105 174.700 0.047 0.000 1.258 96 T CA -0.436 61.687 62.100 0.038 0.000 1.263 96 T CB 1.057 69.944 68.868 0.032 0.000 1.066 96 T HN 0.619 nan 8.240 nan 0.000 0.546 97 A N 1.614 124.467 122.820 0.056 0.000 2.408 97 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 97 A C 0.037 177.657 177.584 0.060 0.000 1.040 97 A CA -0.881 51.195 52.037 0.065 0.000 0.707 97 A CB 1.437 20.490 19.000 0.089 0.000 1.235 97 A HN 0.742 nan 8.150 nan 0.000 0.418 98 G N 1.680 110.508 108.800 0.047 0.000 2.533 98 G HA2 0.585 4.545 3.960 -0.000 0.000 0.310 98 G HA3 0.585 4.545 3.960 -0.000 0.000 0.310 98 G C -0.795 174.111 174.900 0.010 0.000 1.266 98 G CA -0.289 44.831 45.100 0.034 0.000 0.967 98 G HN 0.640 nan 8.290 nan 0.000 0.493 99 I N 2.498 123.054 120.570 -0.023 0.000 2.465 99 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 99 I C -0.434 175.600 176.117 -0.138 0.000 1.014 99 I CA -0.826 60.404 61.300 -0.117 0.000 1.093 99 I CB 2.497 40.342 38.000 -0.259 0.000 1.267 99 I HN 0.225 nan 8.210 nan 0.000 0.431 100 I N 6.466 126.963 120.570 -0.121 0.000 2.330 100 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 100 I C -0.509 175.552 176.117 -0.093 0.000 1.001 100 I CA -0.773 60.486 61.300 -0.069 0.000 1.193 100 I CB 1.646 39.638 38.000 -0.013 0.000 1.345 100 I HN 0.179 nan 8.210 nan 0.000 0.461 101 V N 5.787 125.662 119.914 -0.066 0.000 2.427 101 V HA 0.737 4.857 4.120 -0.000 0.000 0.286 101 V C 0.257 176.439 176.094 0.147 0.000 1.034 101 V CA -0.444 61.849 62.300 -0.012 0.000 0.893 101 V CB 1.380 33.182 31.823 -0.034 0.000 0.982 101 V HN 0.824 nan 8.190 nan 0.000 0.452 102 A N 3.479 126.409 122.820 0.184 0.000 2.398 102 A HA 0.972 5.292 4.320 -0.000 0.000 0.301 102 A C -0.098 177.642 177.584 0.260 0.000 1.041 102 A CA -0.057 52.107 52.037 0.211 0.000 0.711 102 A CB 1.892 21.000 19.000 0.179 0.000 1.240 102 A HN 1.222 nan 8.150 nan 0.000 0.420 103 G N -0.273 108.676 108.800 0.249 0.000 2.704 103 G HA2 0.536 4.496 3.960 -0.000 0.000 0.293 103 G HA3 0.536 4.496 3.960 -0.000 0.000 0.293 103 G C -2.007 173.039 174.900 0.243 0.000 1.421 103 G CA -0.455 44.805 45.100 0.267 0.000 0.870 103 G HN 1.018 nan 8.290 nan 0.000 0.492 104 Y N 1.200 121.585 120.300 0.141 0.000 2.328 104 Y HA 0.568 5.118 4.550 -0.000 0.000 0.336 104 Y C 0.093 176.049 175.900 0.094 0.000 0.960 104 Y CA -0.407 57.747 58.100 0.090 0.000 1.134 104 Y CB 2.167 40.664 38.460 0.061 0.000 1.166 104 Y HN 0.703 nan 8.280 nan 0.000 0.464 105 D N 1.339 121.341 120.400 -0.663 0.000 3.300 105 D HA 0.133 4.773 4.640 -0.000 0.000 0.214 105 D C 0.399 176.246 176.300 -0.756 0.000 1.227 105 D CA 0.659 54.389 54.000 -0.450 0.000 1.341 105 D CB 0.373 41.047 40.800 -0.209 0.000 0.921 105 D HN 0.667 nan 8.370 nan 0.000 0.175 106 N N 0.693 119.319 118.700 -0.122 0.000 2.602 106 N HA -0.347 4.393 4.740 -0.000 0.000 0.242 106 N C 0.411 175.830 175.510 -0.151 0.000 1.200 106 N CA 1.648 54.636 53.050 -0.102 0.000 0.848 106 N CB -0.571 37.882 38.487 -0.056 0.000 1.195 106 N HN 0.523 nan 8.380 nan 0.000 0.585 107 K N -1.126 119.091 120.400 -0.305 0.000 1.888 107 K HA -0.230 4.090 4.320 -0.000 0.000 0.330 107 K C 0.383 176.841 176.600 -0.236 0.000 1.719 107 K CA 1.688 57.772 56.287 -0.339 0.000 0.669 107 K CB -1.456 31.002 32.500 -0.070 0.000 0.941 107 K HN 0.271 nan 8.250 nan 0.000 0.795 108 G N 1.182 109.991 108.800 0.015 0.000 2.415 108 G HA2 0.438 4.398 3.960 -0.000 0.000 0.269 108 G HA3 0.438 4.398 3.960 -0.000 0.000 0.269 108 G C -0.900 174.027 174.900 0.045 0.000 1.209 108 G CA -0.162 44.993 45.100 0.091 0.000 0.835 108 G HN 0.426 nan 8.290 nan 0.000 0.534 109 E N 0.086 120.329 120.200 0.072 0.000 2.340 109 E HA 0.503 4.853 4.350 -0.000 0.000 0.273 109 E C -1.387 175.219 176.600 0.011 0.000 0.891 109 E CA -0.781 55.624 56.400 0.008 0.000 0.757 109 E CB 3.061 32.798 29.700 0.061 0.000 1.231 109 E HN 0.254 nan 8.360 nan 0.000 0.439 110 V N 2.529 122.340 119.914 -0.172 0.000 2.638 110 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 110 V C -1.591 174.303 176.094 -0.334 0.000 1.052 110 V CA -0.729 61.505 62.300 -0.110 0.000 0.885 110 V CB 1.099 32.896 31.823 -0.044 0.000 0.999 110 V HN 0.566 nan 8.190 nan 0.000 0.424 111 Y N 1.608 121.909 120.300 0.000 0.000 2.391 111 Y HA 0.626 5.176 4.550 -0.000 0.000 0.341 111 Y C 0.322 176.207 175.900 -0.024 0.000 0.965 111 Y CA -0.614 57.480 58.100 -0.010 0.000 1.067 111 Y CB 2.406 40.858 38.460 -0.014 0.000 1.199 111 Y HN 0.511 nan 8.280 nan 0.000 0.450 112 T N 4.394 119.029 114.554 0.135 0.000 2.792 112 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 112 T C -1.043 173.738 174.700 0.136 0.000 0.990 112 T CA -0.455 61.696 62.100 0.085 0.000 0.960 112 T CB 0.122 69.011 68.868 0.035 0.000 0.939 112 T HN 0.437 nan 8.240 nan 0.000 0.439 113 I N 9.242 129.856 120.570 0.073 0.000 2.388 113 I HA 0.353 4.523 4.170 -0.000 0.000 0.281 113 I C -1.909 174.261 176.117 0.089 0.000 1.046 113 I CA -2.051 59.303 61.300 0.089 0.000 1.187 113 I CB 1.559 39.590 38.000 0.052 0.000 1.351 113 I HN 0.452 nan 8.210 nan 0.000 0.472 114 P HA 0.161 nan 4.420 nan 0.000 0.289 114 P C 1.131 178.484 177.300 0.088 0.000 1.299 114 P CA -0.539 62.614 63.100 0.088 0.000 0.766 114 P CB 1.169 32.916 31.700 0.079 0.000 1.226 115 L N 0.588 121.851 121.223 0.068 0.000 2.030 115 L HA -0.212 4.128 4.340 -0.000 0.000 0.222 115 L C 2.755 179.674 176.870 0.081 0.000 1.082 115 L CA 2.927 57.806 54.840 0.064 0.000 0.785 115 L CB -2.099 39.987 42.059 0.046 0.000 0.895 115 L HN 0.625 nan 8.230 nan 0.000 0.439 116 G N -2.520 106.337 108.800 0.095 0.000 2.470 116 G HA2 0.127 4.087 3.960 -0.000 0.000 0.220 116 G HA3 0.127 4.087 3.960 -0.000 0.000 0.220 116 G C 1.216 176.224 174.900 0.179 0.000 1.121 116 G CA 0.871 46.043 45.100 0.120 0.000 0.766 116 G HN 0.828 nan 8.290 nan 0.000 0.553 117 G N -0.915 107.986 108.800 0.170 0.000 2.154 117 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.186 117 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.186 117 G C 0.467 175.445 174.900 0.129 0.000 1.000 117 G CA 0.633 45.855 45.100 0.202 0.000 0.664 117 G HN 1.415 nan 8.290 nan 0.000 0.513 118 S N -0.757 114.998 115.700 0.091 0.000 2.617 118 S HA 0.789 5.259 4.470 -0.000 0.000 0.269 118 S C 0.161 174.691 174.600 -0.117 0.000 1.292 118 S CA -0.104 58.069 58.200 -0.044 0.000 1.010 118 S CB 2.534 65.750 63.200 0.027 0.000 0.944 118 S HN 1.247 nan 8.310 nan 0.000 0.536 119 V N 2.079 121.800 119.914 -0.320 0.000 2.555 119 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 119 V C -0.624 175.155 176.094 -0.525 0.000 1.038 119 V CA -0.699 61.457 62.300 -0.240 0.000 0.887 119 V CB 1.249 33.011 31.823 -0.100 0.000 0.991 119 V HN 0.968 nan 8.190 nan 0.000 0.434 120 H N 2.642 121.756 119.070 0.073 0.000 2.924 120 H HA 0.390 4.946 4.556 -0.000 0.000 0.333 120 H C -0.718 174.607 175.328 -0.005 0.000 0.979 120 H CA -0.711 55.353 56.048 0.026 0.000 1.326 120 H CB 2.365 32.117 29.762 -0.016 0.000 1.600 120 H HN 0.641 nan 8.280 nan 0.000 0.520 121 K N 4.244 124.654 120.400 0.016 0.000 2.276 121 K HA 0.510 4.830 4.320 -0.000 0.000 0.283 121 K C -0.936 175.554 176.600 -0.183 0.000 1.044 121 K CA -0.278 55.851 56.287 -0.264 0.000 0.944 121 K CB 0.599 32.919 32.500 -0.301 0.000 1.012 121 K HN 0.472 nan 8.250 nan 0.000 0.472 122 L N 4.720 125.801 121.223 -0.238 0.000 2.479 122 L HA 0.348 4.688 4.340 -0.000 0.000 0.255 122 L C -2.044 174.725 176.870 -0.169 0.000 1.026 122 L CA -2.167 52.558 54.840 -0.192 0.000 0.842 122 L CB 2.191 44.107 42.059 -0.239 0.000 1.444 122 L HN 0.485 nan 8.230 nan 0.000 0.409 123 P HA -0.074 nan 4.420 nan 0.000 0.219 123 P C -1.226 176.064 177.300 -0.017 0.000 1.150 123 P CA 1.243 64.344 63.100 0.002 0.000 0.814 123 P CB 0.139 31.903 31.700 0.107 0.000 0.787 124 Y N -3.518 116.574 120.300 -0.346 0.000 2.624 124 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 124 Y C -1.943 173.830 175.900 -0.210 0.000 1.155 124 Y CA -1.963 55.968 58.100 -0.282 0.000 1.046 124 Y CB 0.573 38.743 38.460 -0.483 0.000 1.316 124 Y HN -0.133 nan 8.280 nan 0.000 0.457 125 A N 3.569 126.265 122.820 -0.206 0.000 2.549 125 A HA 0.837 5.157 4.320 -0.000 0.000 0.297 125 A C -1.630 175.896 177.584 -0.097 0.000 1.061 125 A CA -0.571 51.300 52.037 -0.278 0.000 0.690 125 A CB 1.658 20.558 19.000 -0.168 0.000 1.287 125 A HN 1.312 nan 8.150 nan 0.000 0.402 126 I N -1.610 118.864 120.570 -0.160 0.000 2.689 126 I HA 0.970 5.140 4.170 -0.000 0.000 0.299 126 I C -0.335 175.724 176.117 -0.097 0.000 1.059 126 I CA -0.708 60.527 61.300 -0.109 0.000 1.055 126 I CB 1.220 39.120 38.000 -0.167 0.000 1.243 126 I HN 1.361 nan 8.210 nan 0.000 0.425 127 A N 2.759 125.557 122.820 -0.038 0.000 2.581 127 A HA 0.971 5.291 4.320 -0.000 0.000 0.290 127 A C -0.196 177.401 177.584 0.021 0.000 1.119 127 A CA -0.235 51.803 52.037 0.001 0.000 0.670 127 A CB 0.870 19.871 19.000 0.003 0.000 1.280 127 A HN 2.544 nan 8.150 nan 0.000 0.425 128 G N -1.029 107.791 108.800 0.033 0.000 2.662 128 G HA2 0.297 4.257 3.960 -0.000 0.000 0.686 128 G HA3 0.297 4.257 3.960 -0.000 0.000 0.686 128 G C 0.742 175.670 174.900 0.047 0.000 1.271 128 G CA 0.401 45.525 45.100 0.040 0.000 0.816 128 G HN 2.227 nan 8.290 nan 0.000 0.608 129 S N -0.541 115.191 115.700 0.054 0.000 2.383 129 S HA -0.017 4.453 4.470 -0.000 0.000 0.229 129 S C 2.532 177.180 174.600 0.080 0.000 1.030 129 S CA 2.182 60.415 58.200 0.056 0.000 1.002 129 S CB -0.491 62.758 63.200 0.082 0.000 0.829 129 S HN 2.208 nan 8.310 nan 0.000 0.467 130 G N 1.459 110.348 108.800 0.149 0.000 2.598 130 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.215 130 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.215 130 G C 1.580 176.609 174.900 0.215 0.000 1.131 130 G CA 0.805 46.072 45.100 0.278 0.000 0.785 130 G HN 0.753 nan 8.290 nan 0.000 0.539 131 S N 1.087 116.843 115.700 0.094 0.000 2.423 131 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 131 S C 2.435 177.121 174.600 0.144 0.000 1.014 131 S CA 1.939 60.180 58.200 0.068 0.000 0.965 131 S CB -0.911 62.300 63.200 0.018 0.000 0.785 131 S HN 0.470 nan 8.310 nan 0.000 0.495 132 T N -0.424 114.140 114.554 0.017 0.000 2.759 132 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 132 T C 1.332 175.996 174.700 -0.060 0.000 1.042 132 T CA 1.091 63.159 62.100 -0.054 0.000 1.140 132 T CB -0.992 67.580 68.868 -0.492 0.000 0.864 132 T HN 0.395 nan 8.240 nan 0.000 0.455 133 F N 2.034 122.091 119.950 0.177 0.000 2.604 133 F HA 0.308 4.835 4.527 -0.000 0.000 0.298 133 F C 1.922 177.813 175.800 0.151 0.000 1.131 133 F CA -0.247 57.824 58.000 0.118 0.000 1.457 133 F CB -0.562 38.515 39.000 0.129 0.000 1.095 133 F HN 0.377 nan 8.300 nan 0.000 0.574 134 I N -5.180 115.572 120.570 0.304 0.000 3.936 134 I HA 0.161 4.331 4.170 -0.000 0.000 0.330 134 I C 1.177 177.426 176.117 0.219 0.000 1.509 134 I CA -0.178 61.273 61.300 0.252 0.000 1.126 134 I CB -0.778 37.322 38.000 0.165 0.000 1.115 134 I HN -0.092 nan 8.210 nan 0.000 0.424 135 Y N 2.648 123.032 120.300 0.141 0.000 2.181 135 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 135 Y C 2.698 178.693 175.900 0.159 0.000 1.146 135 Y CA 2.332 60.509 58.100 0.128 0.000 1.164 135 Y CB -0.338 38.153 38.460 0.051 0.000 0.982 135 Y HN 0.328 nan 8.280 nan 0.000 0.515 136 G N -1.436 107.545 108.800 0.302 0.000 2.404 136 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.215 136 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.215 136 G C 1.505 176.539 174.900 0.223 0.000 1.174 136 G CA 0.948 46.183 45.100 0.224 0.000 0.780 136 G HN 0.453 nan 8.290 nan 0.000 0.537 137 Y N 1.020 121.412 120.300 0.153 0.000 2.097 137 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 137 Y C 2.965 178.980 175.900 0.193 0.000 1.152 137 Y CA 1.746 59.937 58.100 0.150 0.000 1.136 137 Y CB -0.615 37.927 38.460 0.137 0.000 0.975 137 Y HN 0.257 nan 8.280 nan 0.000 0.498 138 C N 0.037 119.517 119.300 0.301 0.000 2.429 138 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 138 C C 2.481 177.614 174.990 0.237 0.000 1.262 138 C CA 1.464 60.683 59.018 0.336 0.000 1.733 138 C CB -1.241 26.708 27.740 0.349 0.000 2.010 138 C HN 0.678 nan 8.230 nan 0.000 0.483 139 D N 0.532 121.071 120.400 0.232 0.000 2.144 139 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 139 D C 2.232 178.593 176.300 0.101 0.000 0.984 139 D CA 1.196 55.323 54.000 0.211 0.000 0.834 139 D CB -0.013 40.904 40.800 0.195 0.000 0.955 139 D HN 0.292 nan 8.370 nan 0.000 0.465 140 K N -0.148 120.268 120.400 0.026 0.000 2.167 140 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 140 K C 1.284 177.807 176.600 -0.127 0.000 1.052 140 K CA 0.679 56.938 56.287 -0.046 0.000 0.956 140 K CB -0.182 32.281 32.500 -0.061 0.000 0.735 140 K HN 0.206 nan 8.250 nan 0.000 0.451 141 N N -0.394 118.190 118.700 -0.192 0.000 2.254 141 N HA 0.026 4.766 4.740 -0.000 0.000 0.190 141 N C -0.127 175.156 175.510 -0.378 0.000 1.107 141 N CA -0.220 52.680 53.050 -0.249 0.000 0.869 141 N CB 0.162 38.452 38.487 -0.328 0.000 0.983 141 N HN -0.002 nan 8.380 nan 0.000 0.487 142 F N 1.976 121.584 119.950 -0.570 0.000 2.443 142 F HA 0.378 4.905 4.527 -0.000 0.000 0.353 142 F C 0.076 175.574 175.800 -0.504 0.000 1.101 142 F CA -0.484 56.959 58.000 -0.928 0.000 1.226 142 F CB 0.504 38.900 39.000 -1.008 0.000 1.140 142 F HN -0.216 nan 8.300 nan 0.000 0.557 143 R N 4.060 123.576 120.500 -1.640 0.000 2.725 143 R HA 0.274 4.614 4.340 -0.000 0.000 0.277 143 R C -1.102 174.353 176.300 -1.409 0.000 0.987 143 R CA -1.048 54.364 56.100 -1.147 0.000 0.901 143 R CB 2.069 32.005 30.300 -0.607 0.000 1.207 143 R HN 0.659 nan 8.270 nan 0.000 0.463 144 E N 0.938 120.674 120.200 -0.774 0.000 2.349 144 E HA 0.104 4.454 4.350 -0.000 0.000 0.265 144 E C -0.385 176.085 176.600 -0.215 0.000 1.064 144 E CA -0.069 56.109 56.400 -0.371 0.000 0.886 144 E CB 0.533 30.182 29.700 -0.086 0.000 1.036 144 E HN 0.575 nan 8.360 nan 0.000 0.413 145 N N 1.010 119.668 118.700 -0.070 0.000 2.776 145 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 145 N C -0.539 174.970 175.510 -0.001 0.000 1.112 145 N CA -0.052 52.990 53.050 -0.013 0.000 0.733 145 N CB -0.949 37.518 38.487 -0.033 0.000 1.097 145 N HN 0.404 nan 8.380 nan 0.000 0.558 146 M N 0.372 119.962 119.600 -0.016 0.000 2.113 146 M HA 0.127 4.607 4.480 -0.000 0.000 0.288 146 M C 1.213 177.592 176.300 0.132 0.000 1.225 146 M CA 0.203 55.485 55.300 -0.029 0.000 1.148 146 M CB 0.426 32.947 32.600 -0.133 0.000 1.388 146 M HN 0.251 nan 8.290 nan 0.000 0.469 147 S N -0.293 115.435 115.700 0.047 0.000 2.672 147 S HA 0.264 4.734 4.470 -0.000 0.000 0.276 147 S C 0.694 175.229 174.600 -0.108 0.000 1.207 147 S CA -0.905 57.351 58.200 0.094 0.000 1.002 147 S CB 1.471 64.688 63.200 0.028 0.000 0.998 147 S HN 0.796 nan 8.310 nan 0.000 0.542 148 K N 0.961 121.303 120.400 -0.096 0.000 2.044 148 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 148 K C 1.707 178.130 176.600 -0.295 0.000 1.049 148 K CA 2.218 58.254 56.287 -0.419 0.000 0.927 148 K CB -0.446 32.000 32.500 -0.090 0.000 0.713 148 K HN 0.814 nan 8.250 nan 0.000 0.443 149 E N 0.424 120.543 120.200 -0.136 0.000 2.077 149 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 149 E C 1.995 178.544 176.600 -0.086 0.000 0.989 149 E CA 1.574 57.920 56.400 -0.090 0.000 0.800 149 E CB -0.028 29.644 29.700 -0.047 0.000 0.746 149 E HN 0.458 nan 8.360 nan 0.000 0.452 150 E N 0.364 120.506 120.200 -0.096 0.000 2.072 150 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 150 E C 2.121 178.687 176.600 -0.057 0.000 0.985 150 E CA 1.441 57.796 56.400 -0.075 0.000 0.801 150 E CB -0.096 29.549 29.700 -0.093 0.000 0.750 150 E HN 0.184 nan 8.360 nan 0.000 0.452 151 T N 1.017 115.478 114.554 -0.155 0.000 2.746 151 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 151 T C 2.120 176.802 174.700 -0.028 0.000 1.039 151 T CA 1.000 63.031 62.100 -0.114 0.000 1.142 151 T CB -0.187 68.407 68.868 -0.456 0.000 0.866 151 T HN -0.026 nan 8.240 nan 0.000 0.444 152 V N 1.941 121.785 119.914 -0.116 0.000 2.490 152 V HA -0.151 3.968 4.120 -0.000 0.000 0.250 152 V C 2.247 178.357 176.094 0.026 0.000 1.061 152 V CA 1.597 63.862 62.300 -0.058 0.000 1.064 152 V CB -0.516 31.258 31.823 -0.082 0.000 0.670 152 V HN 0.414 nan 8.190 nan 0.000 0.461 153 D N -0.684 119.754 120.400 0.063 0.000 2.137 153 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 153 D C 1.846 178.297 176.300 0.250 0.000 0.970 153 D CA 0.919 55.013 54.000 0.157 0.000 0.837 153 D CB -0.227 40.629 40.800 0.093 0.000 0.981 153 D HN 0.429 nan 8.370 nan 0.000 0.475 154 F N 1.689 121.662 119.950 0.039 0.000 2.095 154 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 154 F C 2.093 177.976 175.800 0.138 0.000 1.104 154 F CA 1.214 59.258 58.000 0.073 0.000 1.232 154 F CB -0.486 38.516 39.000 0.003 0.000 0.987 154 F HN -0.130 nan 8.300 nan 0.000 0.475 155 I N 0.235 120.759 120.570 -0.075 0.000 2.252 155 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 155 I C 2.532 178.582 176.117 -0.111 0.000 1.102 155 I CA 1.652 62.841 61.300 -0.184 0.000 1.385 155 I CB -0.540 37.432 38.000 -0.047 0.000 1.064 155 I HN 0.137 nan 8.210 nan 0.000 0.414 156 K N 0.231 120.619 120.400 -0.019 0.000 2.057 156 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 156 K C 2.111 178.653 176.600 -0.098 0.000 1.049 156 K CA 1.647 57.907 56.287 -0.045 0.000 0.931 156 K CB -0.047 32.442 32.500 -0.018 0.000 0.714 156 K HN 0.316 nan 8.250 nan 0.000 0.440 157 H N -0.547 118.469 119.070 -0.090 0.000 2.333 157 H HA 0.044 4.600 4.556 -0.000 0.000 0.302 157 H C 2.233 177.390 175.328 -0.285 0.000 1.075 157 H CA 1.739 57.708 56.048 -0.131 0.000 1.348 157 H CB -0.098 29.675 29.762 0.018 0.000 1.393 157 H HN 0.120 nan 8.280 nan 0.000 0.509 158 S N 0.223 115.837 115.700 -0.144 0.000 2.353 158 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 158 S C 2.218 176.716 174.600 -0.171 0.000 1.035 158 S CA 1.220 59.284 58.200 -0.227 0.000 1.025 158 S CB -0.361 62.638 63.200 -0.336 0.000 0.902 158 S HN 0.261 nan 8.310 nan 0.000 0.440 159 L N 1.674 122.809 121.223 -0.146 0.000 2.141 159 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 159 L C 2.733 179.538 176.870 -0.107 0.000 1.094 159 L CA 1.328 56.109 54.840 -0.098 0.000 0.763 159 L CB -0.797 41.212 42.059 -0.083 0.000 0.908 159 L HN 0.448 nan 8.230 nan 0.000 0.437 160 S N -1.124 114.483 115.700 -0.154 0.000 2.399 160 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 160 S C 1.937 176.426 174.600 -0.184 0.000 1.022 160 S CA 0.721 58.815 58.200 -0.178 0.000 0.983 160 S CB -0.194 62.868 63.200 -0.231 0.000 0.803 160 S HN 0.386 nan 8.310 nan 0.000 0.480 161 Q N 1.256 120.953 119.800 -0.171 0.000 2.083 161 Q HA 0.198 4.538 4.340 -0.000 0.000 0.198 161 Q C 2.652 178.668 176.000 0.027 0.000 0.969 161 Q CA 1.525 57.268 55.803 -0.101 0.000 0.838 161 Q CB -0.947 27.727 28.738 -0.107 0.000 0.900 161 Q HN 0.706 nan 8.270 nan 0.000 0.436 162 A N 0.700 123.552 122.820 0.054 0.000 1.877 162 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 162 A C 2.089 179.717 177.584 0.073 0.000 1.186 162 A CA 1.361 53.492 52.037 0.156 0.000 0.620 162 A CB -0.609 18.460 19.000 0.115 0.000 0.822 162 A HN 0.277 nan 8.150 nan 0.000 0.443 163 I N -0.143 120.410 120.570 -0.028 0.000 2.361 163 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 163 I C 2.330 178.354 176.117 -0.156 0.000 1.133 163 I CA 1.797 63.054 61.300 -0.072 0.000 1.413 163 I CB -0.229 37.713 38.000 -0.096 0.000 1.073 163 I HN 0.368 nan 8.210 nan 0.000 0.424 164 K N -0.521 119.718 120.400 -0.268 0.000 2.097 164 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 164 K C 1.875 178.067 176.600 -0.679 0.000 1.050 164 K CA 1.631 57.597 56.287 -0.535 0.000 0.938 164 K CB -0.165 31.881 32.500 -0.756 0.000 0.718 164 K HN 0.345 nan 8.250 nan 0.000 0.442 165 W N 0.406 121.538 121.300 -0.280 0.000 2.872 165 W HA 0.113 4.773 4.660 -0.000 0.000 0.266 165 W C 0.103 176.301 176.519 -0.534 0.000 1.276 165 W CA -0.756 56.273 57.345 -0.527 0.000 1.471 165 W CB 0.372 29.274 29.460 -0.931 0.000 1.071 165 W HN 0.001 nan 8.180 nan 0.000 0.619 166 D N -0.364 119.998 120.400 -0.063 0.000 2.317 166 D HA 0.222 4.862 4.640 -0.000 0.000 0.234 166 D C 1.399 177.733 176.300 0.058 0.000 1.112 166 D CA -0.055 54.016 54.000 0.118 0.000 0.840 166 D CB 1.472 42.474 40.800 0.337 0.000 1.078 166 D HN 0.053 nan 8.370 nan 0.000 0.486 167 G N 2.112 110.946 108.800 0.056 0.000 2.509 167 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 167 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 167 G C 1.223 176.142 174.900 0.031 0.000 1.124 167 G CA 0.247 45.362 45.100 0.026 0.000 0.776 167 G HN 0.493 nan 8.290 nan 0.000 0.547 168 S N -0.031 115.707 115.700 0.063 0.000 2.562 168 S HA 0.203 4.673 4.470 -0.000 0.000 0.221 168 S C 0.992 175.614 174.600 0.036 0.000 0.975 168 S CA -0.100 58.130 58.200 0.050 0.000 0.918 168 S CB 0.246 63.488 63.200 0.071 0.000 0.772 168 S HN 0.239 nan 8.310 nan 0.000 0.531 169 S N 0.168 115.890 115.700 0.038 0.000 2.621 169 S HA 0.852 5.322 4.470 -0.000 0.000 0.302 169 S C 0.345 174.936 174.600 -0.014 0.000 1.093 169 S CA -0.390 57.822 58.200 0.020 0.000 1.017 169 S CB 1.901 65.127 63.200 0.043 0.000 1.077 169 S HN 0.541 nan 8.310 nan 0.000 0.517 170 G N -0.515 108.269 108.800 -0.027 0.000 2.345 170 G HA2 0.542 4.502 3.960 -0.000 0.000 0.285 170 G HA3 0.542 4.502 3.960 -0.000 0.000 0.285 170 G C -0.060 174.813 174.900 -0.046 0.000 1.297 170 G CA 0.295 45.367 45.100 -0.047 0.000 0.875 170 G HN 1.606 nan 8.290 nan 0.000 0.506 171 G N -1.839 106.930 108.800 -0.053 0.000 2.509 171 G HA2 0.288 4.248 3.960 -0.000 0.000 0.256 171 G HA3 0.288 4.248 3.960 -0.000 0.000 0.256 171 G C 0.760 175.632 174.900 -0.047 0.000 1.152 171 G CA 1.571 46.643 45.100 -0.047 0.000 0.951 171 G HN 2.368 nan 8.290 nan 0.000 0.559 172 V N -1.104 118.788 119.914 -0.037 0.000 3.096 172 V HA 0.841 4.961 4.120 -0.000 0.000 0.319 172 V C 0.690 176.763 176.094 -0.035 0.000 1.082 172 V CA -1.034 61.244 62.300 -0.037 0.000 1.022 172 V CB 1.684 33.490 31.823 -0.028 0.000 1.103 172 V HN 0.934 nan 8.190 nan 0.000 0.455 173 I N 2.086 122.632 120.570 -0.040 0.000 2.339 173 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 173 I C 0.274 176.373 176.117 -0.029 0.000 0.994 173 I CA -0.409 60.868 61.300 -0.038 0.000 1.191 173 I CB 1.299 39.267 38.000 -0.054 0.000 1.343 173 I HN 0.651 nan 8.210 nan 0.000 0.458 174 R N 6.876 127.366 120.500 -0.017 0.000 2.540 174 R HA 0.783 5.123 4.340 -0.000 0.000 0.287 174 R C -0.829 175.458 176.300 -0.022 0.000 0.980 174 R CA -0.685 55.408 56.100 -0.013 0.000 0.966 174 R CB 2.090 32.397 30.300 0.011 0.000 1.106 174 R HN 0.529 nan 8.270 nan 0.000 0.480 175 M N 1.379 120.954 119.600 -0.042 0.000 2.550 175 M HA 0.462 4.942 4.480 -0.000 0.000 0.292 175 M C -1.291 174.937 176.300 -0.120 0.000 1.221 175 M CA -1.108 54.154 55.300 -0.063 0.000 0.873 175 M CB 2.878 35.442 32.600 -0.061 0.000 1.727 175 M HN 0.220 nan 8.290 nan 0.000 0.459 176 V N 2.419 122.231 119.914 -0.171 0.000 2.524 176 V HA 0.415 4.535 4.120 -0.000 0.000 0.297 176 V C -0.759 175.190 176.094 -0.242 0.000 1.035 176 V CA -0.782 61.319 62.300 -0.332 0.000 0.867 176 V CB 2.102 33.529 31.823 -0.660 0.000 1.004 176 V HN 0.635 nan 8.190 nan 0.000 0.426 177 V N 6.315 126.114 119.914 -0.192 0.000 2.407 177 V HA 0.482 4.602 4.120 -0.000 0.000 0.278 177 V C -0.468 175.567 176.094 -0.098 0.000 1.037 177 V CA -0.546 61.709 62.300 -0.074 0.000 0.900 177 V CB 1.447 33.251 31.823 -0.032 0.000 0.983 177 V HN 0.537 nan 8.190 nan 0.000 0.459 178 L N 5.990 127.200 121.223 -0.021 0.000 2.316 178 L HA 0.746 5.085 4.340 -0.000 0.000 0.280 178 L C 0.308 177.089 176.870 -0.149 0.000 1.006 178 L CA 0.368 55.184 54.840 -0.040 0.000 0.836 178 L CB 1.514 43.610 42.059 0.061 0.000 1.221 178 L HN 0.999 nan 8.230 nan 0.000 0.418 179 T N -1.129 113.191 114.554 -0.390 0.000 2.778 179 T HA 0.661 5.011 4.350 -0.000 0.000 0.293 179 T C 0.945 175.034 174.700 -1.018 0.000 1.144 179 T CA -0.119 61.433 62.100 -0.913 0.000 1.010 179 T CB 1.283 69.898 68.868 -0.422 0.000 1.325 179 T HN 0.278 nan 8.240 nan 0.000 0.515 180 A N 0.350 122.547 122.820 -1.040 0.000 1.978 180 A HA 0.440 4.760 4.320 -0.000 0.000 0.220 180 A C 1.633 179.132 177.584 -0.142 0.000 1.170 180 A CA 1.373 53.226 52.037 -0.307 0.000 0.636 180 A CB -1.480 17.507 19.000 -0.021 0.000 0.810 180 A HN 1.399 nan 8.150 nan 0.000 0.448 184 V N 0.981 120.885 119.914 -0.016 0.000 2.487 184 V HA 0.683 4.803 4.120 -0.000 0.000 0.298 184 V C -0.559 175.495 176.094 -0.067 0.000 1.028 184 V CA -0.523 61.746 62.300 -0.051 0.000 0.860 184 V CB 1.517 33.354 31.823 0.024 0.000 0.991 184 V HN 0.761 nan 8.190 nan 0.000 0.427 185 E N 4.235 124.366 120.200 -0.115 0.000 2.234 185 E HA 0.488 4.838 4.350 -0.000 0.000 0.266 185 E C -0.922 175.597 176.600 -0.134 0.000 0.877 185 E CA -0.888 55.457 56.400 -0.092 0.000 0.758 185 E CB 1.593 31.255 29.700 -0.064 0.000 1.170 185 E HN 0.515 nan 8.360 nan 0.000 0.415 186 R N 4.371 124.814 120.500 -0.096 0.000 2.265 186 R HA 0.472 4.812 4.340 -0.000 0.000 0.319 186 R C -0.411 175.852 176.300 -0.061 0.000 1.006 186 R CA -0.348 55.696 56.100 -0.093 0.000 0.880 186 R CB 0.799 31.074 30.300 -0.042 0.000 1.077 186 R HN 0.530 nan 8.270 nan 0.000 0.454 187 L N 0.000 121.184 121.223 -0.064 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.812 54.840 -0.048 0.000 0.813 187 L CB 0.000 42.026 42.059 -0.054 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502