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_2 DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.054 0.000 1.109 1 T CA 0.000 62.128 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 2.948 118.674 115.700 0.043 0.000 2.659 2 S HA 0.784 5.254 4.470 0.000 0.000 0.312 2 S C -0.435 174.179 174.600 0.022 0.000 1.114 2 S CA -0.758 57.466 58.200 0.040 0.000 1.063 2 S CB 0.334 63.560 63.200 0.043 0.000 0.996 2 S HN 0.687 nan 8.310 nan 0.000 0.478 3 I N 0.967 121.548 120.570 0.019 0.000 2.769 3 I HA 0.832 5.002 4.170 0.000 0.000 0.298 3 I C -0.781 175.343 176.117 0.011 0.000 1.128 3 I CA -1.190 60.120 61.300 0.018 0.000 1.031 3 I CB 2.106 40.122 38.000 0.027 0.000 1.235 3 I HN 0.693 nan 8.210 nan 0.000 0.423 4 M N 3.499 123.111 119.600 0.020 0.000 2.603 4 M HA 0.942 5.422 4.480 0.000 0.000 0.275 4 M C -1.979 174.361 176.300 0.067 0.000 1.226 4 M CA -0.683 54.639 55.300 0.037 0.000 0.870 4 M CB 2.408 35.028 32.600 0.033 0.000 1.716 4 M HN 0.811 nan 8.290 nan 0.000 0.482 5 A N 1.598 124.478 122.820 0.100 0.000 2.398 5 A HA 0.823 5.143 4.320 0.000 0.000 0.301 5 A C -1.433 176.268 177.584 0.195 0.000 1.041 5 A CA -0.729 51.383 52.037 0.126 0.000 0.711 5 A CB 1.927 20.986 19.000 0.099 0.000 1.240 5 A HN 0.765 nan 8.150 nan 0.000 0.420 6 V N 2.309 122.368 119.914 0.241 0.000 2.525 6 V HA 0.545 4.665 4.120 0.000 0.000 0.299 6 V C 0.463 176.780 176.094 0.373 0.000 1.034 6 V CA -0.284 62.216 62.300 0.333 0.000 0.863 6 V CB 1.633 33.705 31.823 0.415 0.000 0.999 6 V HN 1.099 nan 8.190 nan 0.000 0.423 7 T N 2.488 117.251 114.554 0.349 0.000 2.910 7 T HA 0.777 5.127 4.350 0.000 0.000 0.293 7 T C -0.531 174.439 174.700 0.450 0.000 1.015 7 T CA -0.208 62.091 62.100 0.331 0.000 1.094 7 T CB 1.108 70.094 68.868 0.197 0.000 0.968 7 T HN 0.815 nan 8.240 nan 0.000 0.521 8 F N -1.274 118.753 119.950 0.127 0.000 2.923 8 F HA 0.588 5.115 4.527 0.000 0.000 0.323 8 F C -0.142 175.693 175.800 0.058 0.000 1.189 8 F CA -1.907 56.138 58.000 0.075 0.000 0.930 8 F CB 1.363 40.394 39.000 0.052 0.000 1.414 8 F HN 0.648 nan 8.300 nan 0.000 0.496 9 K N 2.384 122.803 120.400 0.032 0.000 2.196 9 K HA -0.133 4.187 4.320 0.000 0.000 0.254 9 K C 0.791 177.198 176.600 -0.322 0.000 1.303 9 K CA 0.097 56.331 56.287 -0.088 0.000 1.306 9 K CB 0.162 32.705 32.500 0.071 0.000 0.803 9 K HN 0.647 nan 8.250 nan 0.000 0.469 10 K N 3.335 123.666 120.400 -0.114 0.000 3.060 10 K HA -0.159 4.161 4.320 0.000 0.000 0.226 10 K C 0.282 176.828 176.600 -0.091 0.000 0.756 10 K CA 1.057 57.301 56.287 -0.071 0.000 0.933 10 K CB -0.690 31.786 32.500 -0.039 0.000 0.792 10 K HN 0.790 nan 8.250 nan 0.000 0.441 11 G N -1.314 106.912 108.800 -0.957 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 -0.806 173.977 174.900 -0.194 0.000 1.611 11 G CA 0.138 45.057 45.100 -0.302 0.000 0.771 11 G HN 0.183 nan 8.290 nan 0.000 0.789 12 V N -0.073 119.924 119.914 0.138 0.000 3.167 12 V HA 0.629 4.749 4.120 0.000 0.000 0.293 12 V C -1.789 174.541 176.094 0.393 0.000 1.379 12 V CA -0.767 61.755 62.300 0.369 0.000 1.019 12 V CB 2.094 34.058 31.823 0.235 0.000 1.115 12 V HN 0.499 nan 8.190 nan 0.000 0.442 13 I N 5.308 126.065 120.570 0.311 0.000 2.545 13 I HA 0.525 4.695 4.170 0.000 0.000 0.292 13 I C -1.355 174.818 176.117 0.094 0.000 1.040 13 I CA -0.795 60.587 61.300 0.137 0.000 1.068 13 I CB 2.011 40.033 38.000 0.036 0.000 1.251 13 I HN 0.365 nan 8.210 nan 0.000 0.424 14 L N 4.625 125.865 121.223 0.029 0.000 2.329 14 L HA 0.843 5.183 4.340 0.000 0.000 0.279 14 L C 0.332 177.208 176.870 0.010 0.000 1.014 14 L CA -0.010 54.853 54.840 0.039 0.000 0.814 14 L CB 1.804 43.893 42.059 0.050 0.000 1.257 14 L HN 0.693 nan 8.230 nan 0.000 0.424 15 G N 0.957 109.769 108.800 0.021 0.000 2.619 15 G HA2 0.911 4.871 3.960 0.000 0.000 0.296 15 G HA3 0.911 4.871 3.960 0.000 0.000 0.296 15 G C -1.889 173.018 174.900 0.012 0.000 1.334 15 G CA -0.233 44.868 45.100 0.002 0.000 0.934 15 G HN 0.849 nan 8.290 nan 0.000 0.476 16 A N 0.781 123.604 122.820 0.006 0.000 2.597 16 A HA 0.665 4.985 4.320 0.000 0.000 0.292 16 A C -1.200 176.385 177.584 0.002 0.000 1.057 16 A CA -0.637 51.408 52.037 0.013 0.000 0.674 16 A CB 1.381 20.402 19.000 0.035 0.000 1.278 16 A HN 0.960 nan 8.150 nan 0.000 0.416 17 D N 0.589 120.991 120.400 0.002 0.000 2.304 17 D HA 0.618 5.258 4.640 0.000 0.000 0.247 17 D C 0.869 177.170 176.300 0.001 0.000 1.089 17 D CA 0.332 54.328 54.000 -0.007 0.000 0.910 17 D CB 1.644 42.439 40.800 -0.008 0.000 1.199 17 D HN 0.902 nan 8.370 nan 0.000 0.426 18 L N -0.415 120.727 121.223 -0.134 0.000 2.047 18 L HA -0.147 4.193 4.340 0.000 0.000 0.499 18 L C 0.409 177.244 176.870 -0.059 0.000 0.951 18 L CA 0.475 55.227 54.840 -0.148 0.000 3.296 18 L CB -0.989 40.827 42.059 -0.405 0.000 0.773 18 L HN 0.858 nan 8.230 nan 0.000 0.799 19 R N 0.526 121.017 120.500 -0.015 0.000 8.489 19 R HA 0.168 4.508 4.340 0.000 0.000 0.247 19 R C -1.474 174.815 176.300 -0.019 0.000 0.818 19 R CA 0.613 56.696 56.100 -0.028 0.000 2.069 19 R CB -0.268 30.013 30.300 -0.032 0.000 1.126 19 R HN 0.403 nan 8.270 nan 0.000 1.010 20 T N 1.111 115.646 114.554 -0.033 0.000 2.840 20 T HA 0.628 4.978 4.350 0.000 0.000 0.287 20 T C -0.075 174.600 174.700 -0.042 0.000 0.991 20 T CA -0.142 61.947 62.100 -0.019 0.000 0.964 20 T CB 1.731 70.596 68.868 -0.006 0.000 0.954 20 T HN 0.633 nan 8.240 nan 0.000 0.438 21 T N -0.648 113.895 114.554 -0.018 0.000 2.932 21 T HA 0.771 5.121 4.350 0.000 0.000 0.289 21 T C -0.088 174.631 174.700 0.032 0.000 1.039 21 T CA -0.887 61.203 62.100 -0.016 0.000 1.024 21 T CB 1.645 70.512 68.868 -0.003 0.000 1.090 21 T HN 0.879 nan 8.240 nan 0.000 0.496 22 T N -0.904 113.694 114.554 0.072 0.000 2.991 22 T HA 0.671 5.021 4.350 0.000 0.000 0.347 22 T C 0.857 175.625 174.700 0.114 0.000 1.122 22 T CA -0.028 62.130 62.100 0.096 0.000 1.062 22 T CB 0.230 69.174 68.868 0.125 0.000 1.043 22 T HN 1.834 nan 8.240 nan 0.000 0.491 23 G N 2.796 111.644 108.800 0.080 0.000 2.498 23 G HA2 0.012 3.972 3.960 0.000 0.000 0.251 23 G HA3 0.012 3.972 3.960 0.000 0.000 0.251 23 G C 0.873 175.821 174.900 0.081 0.000 1.170 23 G CA -0.081 45.066 45.100 0.077 0.000 0.944 23 G HN 1.659 nan 8.290 nan 0.000 0.567 24 A N -0.894 121.982 122.820 0.094 0.000 2.275 24 A HA 0.570 4.890 4.320 0.000 0.000 0.212 24 A C 0.653 178.310 177.584 0.122 0.000 1.201 24 A CA 1.210 53.298 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 1.540 nan 8.150 nan 0.000 0.492 25 Y N 0.322 120.630 120.300 0.012 0.000 2.304 25 Y HA 0.522 5.072 4.550 0.000 0.000 0.328 25 Y C -0.159 175.748 175.900 0.011 0.000 1.123 25 Y CA -1.417 56.689 58.100 0.010 0.000 1.218 25 Y CB 0.462 38.928 38.460 0.009 0.000 1.207 25 Y HN 0.125 nan 8.280 nan 0.000 0.495 26 I N 7.430 127.565 120.570 -0.726 0.000 2.281 26 I HA 0.189 4.359 4.170 0.000 0.000 0.293 26 I C 1.037 176.647 176.117 -0.846 0.000 1.085 26 I CA 0.049 61.009 61.300 -0.567 0.000 1.257 26 I CB 0.812 38.604 38.000 -0.346 0.000 1.430 26 I HN 0.903 nan 8.210 nan 0.000 0.489 27 A N 5.282 127.832 122.820 -0.449 0.000 1.969 27 A HA -0.069 4.251 4.320 0.000 0.000 0.218 27 A C 0.989 178.500 177.584 -0.122 0.000 1.169 27 A CA 1.302 53.223 52.037 -0.193 0.000 0.635 27 A CB -0.135 18.872 19.000 0.012 0.000 0.810 27 A HN 0.673 nan 8.150 nan 0.000 0.445 28 N N -1.330 117.296 118.700 -0.123 0.000 2.425 28 N HA 0.212 4.952 4.740 0.000 0.000 0.289 28 N C 0.159 175.621 175.510 -0.079 0.000 1.074 28 N CA -0.435 52.573 53.050 -0.071 0.000 0.905 28 N CB 1.307 39.777 38.487 -0.027 0.000 1.586 28 N HN 0.329 nan 8.380 nan 0.000 0.490 29 R N 1.294 121.752 120.500 -0.071 0.000 2.362 29 R HA 0.210 4.550 4.340 0.000 0.000 0.227 29 R C 0.250 176.527 176.300 -0.038 0.000 0.905 29 R CA 0.301 56.363 56.100 -0.063 0.000 1.067 29 R CB -0.044 30.213 30.300 -0.071 0.000 1.078 29 R HN 0.185 nan 8.270 nan 0.000 0.516 30 V N -1.698 118.201 119.914 -0.025 0.000 2.841 30 V HA 0.308 4.428 4.120 0.000 0.000 0.363 30 V C -0.172 175.923 176.094 0.002 0.000 1.330 30 V CA -0.758 61.535 62.300 -0.011 0.000 1.207 30 V CB 0.274 32.093 31.823 -0.007 0.000 1.318 30 V HN 0.019 nan 8.190 nan 0.000 0.603 31 T N 2.004 116.559 114.554 0.002 0.000 2.906 31 T HA 0.188 4.538 4.350 0.000 0.000 0.320 31 T C -0.169 174.548 174.700 0.030 0.000 1.088 31 T CA 0.925 63.035 62.100 0.016 0.000 1.120 31 T CB 0.893 69.770 68.868 0.015 0.000 1.000 31 T HN 0.689 nan 8.240 nan 0.000 0.550 32 D N 0.732 121.159 120.400 0.045 0.000 2.460 32 D HA 0.239 4.879 4.640 0.000 0.000 0.232 32 D C 0.546 176.895 176.300 0.082 0.000 1.079 32 D CA -0.626 53.415 54.000 0.068 0.000 0.864 32 D CB 0.670 41.520 40.800 0.083 0.000 1.048 32 D HN 0.369 nan 8.370 nan 0.000 0.523 33 K N 2.489 122.938 120.400 0.082 0.000 2.426 33 K HA 0.183 4.504 4.320 0.000 0.000 0.193 33 K C 0.403 177.080 176.600 0.130 0.000 1.028 33 K CA 0.079 56.419 56.287 0.088 0.000 1.047 33 K CB 0.491 33.031 32.500 0.065 0.000 0.821 33 K HN 0.363 nan 8.250 nan 0.000 0.513 34 L N 2.416 123.746 121.223 0.178 0.000 2.295 34 L HA 0.143 4.483 4.340 0.000 0.000 0.288 34 L C -0.288 176.809 176.870 0.379 0.000 1.079 34 L CA -0.095 54.925 54.840 0.301 0.000 0.830 34 L CB 0.673 42.908 42.059 0.294 0.000 1.200 34 L HN -0.061 nan 8.230 nan 0.000 0.438 35 T N 3.359 118.086 114.554 0.289 0.000 2.779 35 T HA 0.306 4.656 4.350 0.000 0.000 0.280 35 T C 0.042 174.651 174.700 -0.150 0.000 0.987 35 T CA -0.588 61.561 62.100 0.081 0.000 0.966 35 T CB 1.682 70.602 68.868 0.086 0.000 0.933 35 T HN 0.419 nan 8.240 nan 0.000 0.442 36 R N 2.936 123.034 120.500 -0.669 0.000 2.216 36 R HA 0.341 4.681 4.340 0.000 0.000 0.332 36 R C 0.853 176.874 176.300 -0.465 0.000 1.056 36 R CA -0.165 55.229 56.100 -1.176 0.000 0.901 36 R CB 0.464 29.787 30.300 -1.627 0.000 1.039 36 R HN 0.605 nan 8.270 nan 0.000 0.456 37 V N 0.350 120.116 119.914 -0.247 0.000 3.661 37 V HA 0.311 4.431 4.120 0.000 0.000 0.271 37 V C -0.052 176.075 176.094 0.055 0.000 1.315 37 V CA 0.114 62.392 62.300 -0.037 0.000 1.072 37 V CB -0.363 31.514 31.823 0.090 0.000 0.830 37 V HN 0.784 nan 8.190 nan 0.000 0.443 38 H N -0.965 118.027 119.070 -0.130 0.000 2.987 38 H HA 0.324 4.880 4.556 0.000 0.000 0.316 38 H C 0.231 175.563 175.328 0.008 0.000 1.380 38 H CA -0.143 55.884 56.048 -0.035 0.000 1.160 38 H CB 1.382 31.162 29.762 0.031 0.000 1.865 38 H HN -0.076 nan 8.280 nan 0.000 0.521 39 D N 1.438 121.629 120.400 -0.348 0.000 2.230 39 D HA -0.181 4.459 4.640 0.000 0.000 0.189 39 D C 0.160 176.626 176.300 0.277 0.000 1.006 39 D CA 1.700 55.663 54.000 -0.061 0.000 0.853 39 D CB 0.187 40.890 40.800 -0.161 0.000 0.959 39 D HN 0.376 nan 8.370 nan 0.000 0.449 40 K N -0.143 120.434 120.400 0.296 0.000 2.861 40 K HA 0.372 4.692 4.320 0.000 0.000 0.210 40 K C -0.345 176.533 176.600 0.463 0.000 1.112 40 K CA -0.072 56.463 56.287 0.414 0.000 1.076 40 K CB 0.987 33.691 32.500 0.339 0.000 0.853 40 K HN 0.111 nan 8.250 nan 0.000 0.463 41 I N 0.910 121.788 120.570 0.513 0.000 2.517 41 I HA 0.315 4.485 4.170 0.000 0.000 0.280 41 I C -1.136 175.234 176.117 0.422 0.000 1.061 41 I CA -0.795 60.759 61.300 0.424 0.000 1.091 41 I CB 0.767 38.942 38.000 0.291 0.000 1.205 41 I HN 0.024 nan 8.210 nan 0.000 0.459 42 W N 5.724 127.117 121.300 0.155 0.000 2.804 42 W HA 0.739 5.399 4.660 0.000 0.000 0.352 42 W C -0.114 176.467 176.519 0.104 0.000 1.153 42 W CA -0.728 56.698 57.345 0.135 0.000 1.119 42 W CB 1.442 30.967 29.460 0.109 0.000 1.448 42 W HN 0.561 nan 8.180 nan 0.000 0.600 43 C N -0.611 118.878 119.300 0.314 0.000 3.086 43 C HA 0.846 5.306 4.460 0.000 0.000 0.311 43 C C -0.802 174.264 174.990 0.127 0.000 1.260 43 C CA -1.093 57.998 59.018 0.121 0.000 1.426 43 C CB 0.658 28.360 27.740 -0.063 0.000 1.826 43 C HN 0.651 nan 8.230 nan 0.000 0.474 44 C N 2.227 121.560 119.300 0.054 0.000 2.351 44 C HA 0.784 5.244 4.460 0.000 0.000 0.326 44 C C 0.339 175.343 174.990 0.024 0.000 1.272 44 C CA -0.350 58.705 59.018 0.062 0.000 1.650 44 C CB 0.505 28.277 27.740 0.054 0.000 2.257 44 C HN 0.977 nan 8.230 nan 0.000 0.505 45 R N 1.746 122.275 120.500 0.048 0.000 2.604 45 R HA 0.739 5.079 4.340 0.000 0.000 0.287 45 R C -0.361 175.964 176.300 0.042 0.000 0.970 45 R CA -0.034 56.093 56.100 0.044 0.000 0.946 45 R CB 1.810 32.152 30.300 0.070 0.000 1.127 45 R HN 0.907 nan 8.270 nan 0.000 0.473 46 S N 0.190 115.914 115.700 0.039 0.000 2.556 46 S HA 0.866 5.336 4.470 0.000 0.000 0.271 46 S C 0.026 174.652 174.600 0.042 0.000 1.135 46 S CA -0.127 58.096 58.200 0.039 0.000 0.858 46 S CB 2.324 65.544 63.200 0.033 0.000 1.114 46 S HN 0.995 nan 8.310 nan 0.000 0.468 47 G N 1.379 110.204 108.800 0.041 0.000 2.418 47 G HA2 0.063 4.023 3.960 0.000 0.000 0.206 47 G HA3 0.063 4.023 3.960 0.000 0.000 0.206 47 G C -0.064 174.861 174.900 0.042 0.000 1.202 47 G CA -0.197 44.928 45.100 0.041 0.000 1.061 47 G HN 2.060 nan 8.290 nan 0.000 0.563 48 S N 1.100 116.825 115.700 0.042 0.000 2.498 48 S HA 0.521 4.991 4.470 0.000 0.000 0.281 48 S C 1.732 176.359 174.600 0.045 0.000 1.265 48 S CA 0.712 58.937 58.200 0.041 0.000 1.071 48 S CB 0.850 64.073 63.200 0.038 0.000 0.894 48 S HN 2.142 nan 8.310 nan 0.000 0.491 49 A N 5.668 128.513 122.820 0.042 0.000 1.933 49 A HA 0.105 4.425 4.320 0.000 0.000 0.218 49 A C 2.408 180.018 177.584 0.043 0.000 1.175 49 A CA 1.742 53.806 52.037 0.044 0.000 0.628 49 A CB -1.347 17.676 19.000 0.039 0.000 0.814 49 A HN 1.258 nan 8.150 nan 0.000 0.444 50 A N 0.088 122.930 122.820 0.038 0.000 1.877 50 A HA -0.178 4.142 4.320 0.000 0.000 0.216 50 A C 1.799 179.406 177.584 0.038 0.000 1.186 50 A CA 1.906 53.963 52.037 0.033 0.000 0.620 50 A CB -0.561 18.456 19.000 0.027 0.000 0.822 50 A HN 0.461 nan 8.150 nan 0.000 0.443 51 D N -0.347 120.079 120.400 0.043 0.000 2.084 51 D HA -0.122 4.518 4.640 0.000 0.000 0.196 51 D C 2.387 178.729 176.300 0.070 0.000 0.985 51 D CA 2.330 56.360 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 0.605 nan 8.370 nan 0.000 0.456 52 T N -1.255 113.346 114.554 0.079 0.000 2.833 52 T HA -0.152 4.198 4.350 0.000 0.000 0.269 52 T C 1.914 176.681 174.700 0.112 0.000 1.054 52 T CA 1.066 63.232 62.100 0.111 0.000 1.135 52 T CB -0.267 68.661 68.868 0.100 0.000 0.869 52 T HN 0.140 nan 8.240 nan 0.000 0.466 53 Q N 0.812 120.659 119.800 0.078 0.000 2.079 53 Q HA 0.125 4.465 4.340 0.000 0.000 0.200 53 Q C 2.853 178.884 176.000 0.052 0.000 0.974 53 Q CA 1.351 57.192 55.803 0.064 0.000 0.840 53 Q CB -0.427 28.338 28.738 0.045 0.000 0.898 53 Q HN 0.729 nan 8.270 nan 0.000 0.430 54 A N 1.004 123.851 122.820 0.044 0.000 1.933 54 A HA -0.177 4.143 4.320 0.000 0.000 0.218 54 A C 1.966 179.567 177.584 0.029 0.000 1.175 54 A CA 1.090 53.143 52.037 0.027 0.000 0.628 54 A CB -0.458 18.555 19.000 0.022 0.000 0.814 54 A HN 0.238 nan 8.150 nan 0.000 0.444 55 I N 0.017 120.622 120.570 0.057 0.000 2.142 55 I HA -0.228 3.942 4.170 0.000 0.000 0.240 55 I C 3.000 179.111 176.117 -0.010 0.000 1.078 55 I CA 1.470 62.800 61.300 0.050 0.000 1.343 55 I CB -1.770 36.324 38.000 0.157 0.000 1.046 55 I HN 0.355 nan 8.210 nan 0.000 0.405 56 A N 0.883 123.758 122.820 0.092 0.000 1.892 56 A HA -0.253 4.067 4.320 0.000 0.000 0.218 56 A C 2.001 179.582 177.584 -0.004 0.000 1.188 56 A CA 2.289 54.376 52.037 0.083 0.000 0.631 56 A CB -0.810 18.288 19.000 0.164 0.000 0.822 56 A HN 0.387 nan 8.150 nan 0.000 0.447 57 D N -0.143 120.265 120.400 0.012 0.000 2.123 57 D HA -0.124 4.516 4.640 0.000 0.000 0.196 57 D C 1.799 178.109 176.300 0.016 0.000 0.992 57 D CA 1.228 55.232 54.000 0.007 0.000 0.833 57 D CB -0.339 40.462 40.800 0.001 0.000 0.954 57 D HN 0.550 nan 8.370 nan 0.000 0.455 58 I N 0.080 120.653 120.570 0.005 0.000 2.252 58 I HA -0.199 3.971 4.170 0.000 0.000 0.245 58 I C 2.336 178.522 176.117 0.115 0.000 1.102 58 I CA 0.450 61.786 61.300 0.060 0.000 1.385 58 I CB -0.066 37.969 38.000 0.057 0.000 1.064 58 I HN -0.107 nan 8.210 nan 0.000 0.414 59 V N 0.661 120.529 119.914 -0.076 0.000 2.287 59 V HA -0.357 3.763 4.120 0.000 0.000 0.248 59 V C 2.513 178.566 176.094 -0.070 0.000 1.053 59 V CA 2.283 64.462 62.300 -0.202 0.000 1.027 59 V CB -0.756 30.616 31.823 -0.752 0.000 0.646 59 V HN 0.529 nan 8.190 nan 0.000 0.447 60 Q N -0.741 119.033 119.800 -0.044 0.000 2.112 60 Q HA -0.305 4.035 4.340 0.000 0.000 0.206 60 Q C 2.236 178.252 176.000 0.027 0.000 0.987 60 Q CA 2.586 58.391 55.803 0.002 0.000 0.858 60 Q CB -0.446 28.296 28.738 0.007 0.000 0.905 60 Q HN 0.776 nan 8.270 nan 0.000 0.420 61 Y N 0.226 120.487 120.300 -0.066 0.000 2.128 61 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 61 Y C 2.103 177.936 175.900 -0.112 0.000 1.154 61 Y CA 2.249 60.286 58.100 -0.104 0.000 1.149 61 Y CB -0.483 37.876 38.460 -0.168 0.000 0.976 61 Y HN 0.292 nan 8.280 nan 0.000 0.505 62 H N 0.104 119.033 119.070 -0.236 0.000 2.353 62 H HA -0.105 4.451 4.556 0.000 0.000 0.300 62 H C 2.330 177.539 175.328 -0.197 0.000 1.090 62 H CA 1.981 57.859 56.048 -0.284 0.000 1.327 62 H CB -0.244 29.452 29.762 -0.110 0.000 1.383 62 H HN 0.400 nan 8.280 nan 0.000 0.508 63 L N 0.344 121.541 121.223 -0.043 0.000 2.156 63 L HA -0.117 4.223 4.340 0.000 0.000 0.208 63 L C 2.557 179.400 176.870 -0.046 0.000 1.095 63 L CA 1.023 55.807 54.840 -0.093 0.000 0.770 63 L CB -0.310 41.642 42.059 -0.179 0.000 0.914 63 L HN 0.275 nan 8.230 nan 0.000 0.439 64 E N 0.792 120.961 120.200 -0.052 0.000 2.072 64 E HA -0.259 4.091 4.350 0.000 0.000 0.191 64 E C 2.191 178.734 176.600 -0.095 0.000 0.985 64 E CA 1.011 57.397 56.400 -0.023 0.000 0.801 64 E CB 0.009 29.688 29.700 -0.035 0.000 0.750 64 E HN 0.254 nan 8.360 nan 0.000 0.452 65 L N 0.292 121.377 121.223 -0.231 0.000 2.156 65 L HA -0.088 4.252 4.340 0.000 0.000 0.208 65 L C 2.041 178.802 176.870 -0.182 0.000 1.095 65 L CA 1.596 56.283 54.840 -0.254 0.000 0.770 65 L CB -0.762 41.041 42.059 -0.427 0.000 0.914 65 L HN 0.295 nan 8.230 nan 0.000 0.439 66 Y N -0.142 120.045 120.300 -0.187 0.000 2.163 66 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 66 Y C 2.390 178.199 175.900 -0.151 0.000 1.136 66 Y CA 2.388 60.425 58.100 -0.106 0.000 1.147 66 Y CB -0.506 37.950 38.460 -0.007 0.000 0.987 66 Y HN 0.166 nan 8.280 nan 0.000 0.509 67 T N -0.349 114.262 114.554 0.094 0.000 2.684 67 T HA -0.227 4.123 4.350 0.000 0.000 0.267 67 T C 2.031 176.673 174.700 -0.097 0.000 1.036 67 T CA 1.884 64.019 62.100 0.059 0.000 1.148 67 T CB -0.594 68.371 68.868 0.162 0.000 0.863 67 T HN 0.364 nan 8.240 nan 0.000 0.436 68 S N 1.376 116.996 115.700 -0.133 0.000 2.402 68 S HA -0.175 4.295 4.470 0.000 0.000 0.233 68 S C 2.140 176.574 174.600 -0.276 0.000 1.030 68 S CA 1.287 59.388 58.200 -0.165 0.000 1.003 68 S CB -0.284 62.823 63.200 -0.155 0.000 0.813 68 S HN 0.609 nan 8.310 nan 0.000 0.477 69 Q N -1.487 118.001 119.800 -0.520 0.000 2.390 69 Q HA 0.205 4.545 4.340 0.000 0.000 0.216 69 Q C -0.132 175.414 176.000 -0.756 0.000 0.916 69 Q CA 0.487 55.822 55.803 -0.779 0.000 0.911 69 Q CB 0.358 28.293 28.738 -1.338 0.000 1.035 69 Q HN 0.587 nan 8.270 nan 0.000 0.541 73 T N 3.168 117.848 114.554 0.210 0.000 2.849 73 T HA 0.329 4.680 4.350 0.000 0.000 0.289 73 T C -1.785 173.057 174.700 0.237 0.000 1.010 73 T CA 0.377 62.623 62.100 0.243 0.000 1.161 73 T CB 0.638 69.644 68.868 0.230 0.000 0.989 73 T HN 0.485 nan 8.240 nan 0.000 0.523 74 P HA 0.279 nan 4.420 nan 0.000 0.284 74 P C -0.358 176.875 177.300 -0.113 0.000 1.258 74 P CA -0.717 62.283 63.100 -0.167 0.000 0.824 74 P CB 0.923 32.217 31.700 -0.677 0.000 1.038 75 S N 0.689 116.319 115.700 -0.118 0.000 2.603 75 S HA 0.107 4.577 4.470 0.000 0.000 0.268 75 S C 1.296 175.844 174.600 -0.086 0.000 1.317 75 S CA -0.119 58.044 58.200 -0.062 0.000 1.012 75 S CB -0.202 62.969 63.200 -0.048 0.000 0.926 75 S HN 0.460 nan 8.310 nan 0.000 0.539 76 T N 0.943 115.492 114.554 -0.009 0.000 2.833 76 T HA -0.113 4.237 4.350 0.000 0.000 0.269 76 T C 1.585 176.178 174.700 -0.179 0.000 1.054 76 T CA 1.664 63.775 62.100 0.019 0.000 1.135 76 T CB -0.438 68.541 68.868 0.185 0.000 0.869 76 T HN 0.825 nan 8.240 nan 0.000 0.466 77 E N 0.357 120.433 120.200 -0.207 0.000 2.110 77 E HA -0.142 4.208 4.350 0.000 0.000 0.193 77 E C 2.150 178.528 176.600 -0.369 0.000 0.988 77 E CA 1.169 57.293 56.400 -0.459 0.000 0.804 77 E CB -0.018 29.585 29.700 -0.162 0.000 0.745 77 E HN 0.345 nan 8.360 nan 0.000 0.458 78 T N 0.253 114.652 114.554 -0.258 0.000 2.821 78 T HA -0.099 4.251 4.350 0.000 0.000 0.267 78 T C 1.733 176.276 174.700 -0.261 0.000 1.046 78 T CA 1.138 63.074 62.100 -0.275 0.000 1.139 78 T CB -0.170 68.472 68.868 -0.376 0.000 0.871 78 T HN 0.307 nan 8.240 nan 0.000 0.454 79 A N 1.321 124.011 122.820 -0.216 0.000 1.898 79 A HA 0.177 4.497 4.320 0.000 0.000 0.216 79 A C 2.611 180.220 177.584 0.042 0.000 1.181 79 A CA 1.768 53.752 52.037 -0.088 0.000 0.620 79 A CB -1.037 17.971 19.000 0.013 0.000 0.819 79 A HN 0.497 nan 8.150 nan 0.000 0.442 80 A N -0.927 121.826 122.820 -0.111 0.000 1.972 80 A HA -0.087 4.233 4.320 0.000 0.000 0.219 80 A C 2.437 179.981 177.584 -0.066 0.000 1.169 80 A CA 2.072 54.039 52.037 -0.115 0.000 0.635 80 A CB -0.812 17.838 19.000 -0.583 0.000 0.810 80 A HN 0.522 nan 8.150 nan 0.000 0.446 81 S N -0.730 114.878 115.700 -0.154 0.000 2.368 81 S HA -0.105 4.365 4.470 0.000 0.000 0.224 81 S C 1.882 176.430 174.600 -0.086 0.000 1.029 81 S CA 1.505 59.630 58.200 -0.125 0.000 0.988 81 S CB -0.384 62.721 63.200 -0.157 0.000 0.838 81 S HN 0.305 nan 8.310 nan 0.000 0.462 82 V N 1.094 120.938 119.914 -0.116 0.000 2.358 82 V HA -0.079 4.042 4.120 0.000 0.000 0.246 82 V C 2.022 178.041 176.094 -0.125 0.000 1.047 82 V CA 1.683 63.874 62.300 -0.181 0.000 1.035 82 V CB -0.868 30.790 31.823 -0.274 0.000 0.658 82 V HN 0.455 nan 8.190 nan 0.000 0.452 83 F N 0.652 120.563 119.950 -0.066 0.000 2.095 83 F HA -0.172 4.355 4.527 0.000 0.000 0.298 83 F C 2.522 178.318 175.800 -0.007 0.000 1.104 83 F CA 2.103 60.091 58.000 -0.020 0.000 1.232 83 F CB -0.451 38.543 39.000 -0.011 0.000 0.987 83 F HN -0.003 nan 8.300 nan 0.000 0.475 84 K N 0.594 121.102 120.400 0.181 0.000 2.020 84 K HA -0.278 4.042 4.320 0.000 0.000 0.212 84 K C 2.101 178.764 176.600 0.104 0.000 1.050 84 K CA 2.054 58.404 56.287 0.105 0.000 0.929 84 K CB -0.425 32.084 32.500 0.015 0.000 0.714 84 K HN 0.146 nan 8.250 nan 0.000 0.443 85 E N 0.839 121.068 120.200 0.048 0.000 2.070 85 E HA -0.170 4.180 4.350 0.000 0.000 0.197 85 E C 2.116 178.762 176.600 0.076 0.000 1.004 85 E CA 1.546 57.978 56.400 0.053 0.000 0.805 85 E CB -0.234 29.450 29.700 -0.027 0.000 0.744 85 E HN 0.356 nan 8.360 nan 0.000 0.451 86 L N -0.764 120.487 121.223 0.046 0.000 2.056 86 L HA -0.208 4.132 4.340 0.000 0.000 0.207 86 L C 2.555 179.475 176.870 0.083 0.000 1.078 86 L CA 1.103 55.972 54.840 0.050 0.000 0.749 86 L CB -0.349 41.724 42.059 0.024 0.000 0.901 86 L HN 0.319 nan 8.230 nan 0.000 0.433 87 C N -1.677 117.699 119.300 0.126 0.000 2.457 87 C HA -0.163 4.297 4.460 0.000 0.000 0.278 87 C C 2.679 177.751 174.990 0.137 0.000 1.309 87 C CA 0.156 59.252 59.018 0.131 0.000 1.735 87 C CB -0.675 27.159 27.740 0.157 0.000 1.992 87 C HN 0.503 nan 8.230 nan 0.000 0.493 88 Y N 1.959 122.278 120.300 0.032 0.000 2.130 88 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 88 Y C 2.499 178.408 175.900 0.015 0.000 1.124 88 Y CA 1.894 60.006 58.100 0.020 0.000 1.118 88 Y CB -0.236 38.230 38.460 0.009 0.000 0.994 88 Y HN 0.124 nan 8.280 nan 0.000 0.497 89 E N 0.554 120.744 120.200 -0.017 0.000 2.209 89 E HA -0.171 4.179 4.350 0.000 0.000 0.196 89 E C 0.503 177.037 176.600 -0.111 0.000 0.993 89 E CA 1.277 57.613 56.400 -0.106 0.000 0.819 89 E CB -0.188 29.524 29.700 0.021 0.000 0.745 89 E HN 0.445 nan 8.360 nan 0.000 0.477 90 N N -0.157 118.508 118.700 -0.058 0.000 2.338 90 N HA 0.018 4.758 4.740 0.000 0.000 0.251 90 N C 0.541 176.029 175.510 -0.037 0.000 1.199 90 N CA 0.056 53.082 53.050 -0.040 0.000 0.879 90 N CB 0.618 39.103 38.487 -0.003 0.000 1.159 90 N HN 0.254 nan 8.380 nan 0.000 0.514 91 K N -0.471 119.884 120.400 -0.075 0.000 2.152 91 K HA -0.074 4.246 4.320 0.000 0.000 0.206 91 K C 0.265 176.845 176.600 -0.032 0.000 1.048 91 K CA 0.828 57.088 56.287 -0.045 0.000 0.933 91 K CB 0.083 32.535 32.500 -0.079 0.000 0.721 91 K HN -0.088 nan 8.250 nan 0.000 0.447 95 L N 0.710 121.941 121.223 0.013 0.000 2.370 95 L HA 0.621 4.961 4.340 0.000 0.000 0.266 95 L C -0.409 176.480 176.870 0.031 0.000 1.002 95 L CA -0.438 54.418 54.840 0.027 0.000 0.818 95 L CB 2.470 44.551 42.059 0.038 0.000 1.325 95 L HN -0.167 nan 8.230 nan 0.000 0.418 96 T N 1.759 116.335 114.554 0.038 0.000 3.141 96 T HA 0.637 4.987 4.350 0.000 0.000 0.377 96 T C -0.633 174.096 174.700 0.048 0.000 1.258 96 T CA -0.431 61.693 62.100 0.039 0.000 1.263 96 T CB 1.034 69.921 68.868 0.032 0.000 1.066 96 T HN 0.619 nan 8.240 nan 0.000 0.546 97 A N 1.561 124.415 122.820 0.057 0.000 2.408 97 A HA 0.855 5.175 4.320 0.000 0.000 0.295 97 A C 0.045 177.666 177.584 0.063 0.000 1.040 97 A CA -0.881 51.196 52.037 0.067 0.000 0.707 97 A CB 1.435 20.489 19.000 0.091 0.000 1.235 97 A HN 0.733 nan 8.150 nan 0.000 0.418 98 G N 1.659 110.488 108.800 0.049 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 -0.809 174.098 174.900 0.012 0.000 1.266 98 G CA -0.284 44.838 45.100 0.036 0.000 0.967 98 G HN 0.638 nan 8.290 nan 0.000 0.493 99 I N 2.520 123.078 120.570 -0.020 0.000 2.465 99 I HA 0.407 4.577 4.170 0.000 0.000 0.291 99 I C -0.431 175.602 176.117 -0.139 0.000 1.014 99 I CA -0.818 60.414 61.300 -0.114 0.000 1.093 99 I CB 2.501 40.349 38.000 -0.253 0.000 1.267 99 I HN 0.228 nan 8.210 nan 0.000 0.431 100 I N 6.504 127.001 120.570 -0.120 0.000 2.330 100 I HA 0.326 4.496 4.170 0.000 0.000 0.289 100 I C -0.484 175.574 176.117 -0.097 0.000 1.001 100 I CA -0.776 60.482 61.300 -0.070 0.000 1.193 100 I CB 1.613 39.605 38.000 -0.014 0.000 1.345 100 I HN 0.179 nan 8.210 nan 0.000 0.461 101 V N 5.770 125.640 119.914 -0.073 0.000 2.427 101 V HA 0.740 4.860 4.120 0.000 0.000 0.286 101 V C 0.261 176.441 176.094 0.144 0.000 1.034 101 V CA -0.444 61.845 62.300 -0.019 0.000 0.893 101 V CB 1.378 33.173 31.823 -0.045 0.000 0.982 101 V HN 0.828 nan 8.190 nan 0.000 0.452 102 A N 3.445 126.374 122.820 0.182 0.000 2.398 102 A HA 0.964 5.284 4.320 0.000 0.000 0.301 102 A C -0.117 177.621 177.584 0.256 0.000 1.041 102 A CA -0.044 52.118 52.037 0.209 0.000 0.711 102 A CB 1.881 20.986 19.000 0.176 0.000 1.240 102 A HN 1.225 nan 8.150 nan 0.000 0.420 103 G N -0.245 108.703 108.800 0.247 0.000 2.704 103 G HA2 0.539 4.499 3.960 0.000 0.000 0.293 103 G HA3 0.539 4.499 3.960 0.000 0.000 0.293 103 G C -2.001 173.042 174.900 0.240 0.000 1.421 103 G CA -0.462 44.797 45.100 0.264 0.000 0.870 103 G HN 1.019 nan 8.290 nan 0.000 0.492 104 Y N 1.218 121.601 120.300 0.138 0.000 2.328 104 Y HA 0.563 5.113 4.550 0.000 0.000 0.336 104 Y C 0.104 176.060 175.900 0.093 0.000 0.960 104 Y CA -0.414 57.738 58.100 0.088 0.000 1.134 104 Y CB 2.139 40.635 38.460 0.059 0.000 1.166 104 Y HN 0.702 nan 8.280 nan 0.000 0.464 105 D N 1.378 121.386 120.400 -0.653 0.000 3.180 105 D HA 0.130 4.770 4.640 0.000 0.000 0.226 105 D C 0.417 176.266 176.300 -0.751 0.000 1.252 105 D CA 0.664 54.398 54.000 -0.444 0.000 1.287 105 D CB 0.371 41.047 40.800 -0.207 0.000 0.919 105 D HN 0.665 nan 8.370 nan 0.000 0.186 106 N N 0.673 119.299 118.700 -0.123 0.000 2.602 106 N HA -0.347 4.393 4.740 0.000 0.000 0.242 106 N C 0.403 175.821 175.510 -0.154 0.000 1.200 106 N CA 1.652 54.640 53.050 -0.104 0.000 0.848 106 N CB -0.569 37.883 38.487 -0.057 0.000 1.195 106 N HN 0.523 nan 8.380 nan 0.000 0.585 107 K N -1.150 119.064 120.400 -0.309 0.000 1.888 107 K HA -0.229 4.091 4.320 0.000 0.000 0.330 107 K C 0.382 176.835 176.600 -0.246 0.000 1.719 107 K CA 1.673 57.750 56.287 -0.349 0.000 0.669 107 K CB -1.458 30.996 32.500 -0.077 0.000 0.941 107 K HN 0.270 nan 8.250 nan 0.000 0.795 108 G N 1.179 109.985 108.800 0.009 0.000 2.415 108 G HA2 0.437 4.397 3.960 0.000 0.000 0.269 108 G HA3 0.437 4.397 3.960 0.000 0.000 0.269 108 G C -0.896 174.031 174.900 0.045 0.000 1.209 108 G CA -0.152 45.002 45.100 0.089 0.000 0.835 108 G HN 0.427 nan 8.290 nan 0.000 0.534 109 E N 0.060 120.304 120.200 0.074 0.000 2.367 109 E HA 0.503 4.853 4.350 0.000 0.000 0.273 109 E C -1.394 175.217 176.600 0.019 0.000 0.903 109 E CA -0.788 55.620 56.400 0.013 0.000 0.764 109 E CB 3.056 32.795 29.700 0.065 0.000 1.252 109 E HN 0.255 nan 8.360 nan 0.000 0.446 110 V N 2.514 122.331 119.914 -0.161 0.000 2.577 110 V HA 0.411 4.531 4.120 0.000 0.000 0.303 110 V C -1.591 174.307 176.094 -0.326 0.000 1.042 110 V CA -0.728 61.509 62.300 -0.104 0.000 0.872 110 V CB 1.065 32.862 31.823 -0.042 0.000 0.998 110 V HN 0.565 nan 8.190 nan 0.000 0.423 111 Y N 1.633 121.933 120.300 -0.001 0.000 2.391 111 Y HA 0.634 5.184 4.550 0.000 0.000 0.341 111 Y C 0.331 176.216 175.900 -0.025 0.000 0.965 111 Y CA -0.625 57.469 58.100 -0.011 0.000 1.067 111 Y CB 2.408 40.859 38.460 -0.015 0.000 1.199 111 Y HN 0.509 nan 8.280 nan 0.000 0.450 112 T N 4.373 119.007 114.554 0.134 0.000 2.792 112 T HA 0.655 5.005 4.350 0.000 0.000 0.280 112 T C -1.068 173.714 174.700 0.136 0.000 0.990 112 T CA -0.456 61.694 62.100 0.084 0.000 0.960 112 T CB 0.121 69.009 68.868 0.034 0.000 0.939 112 T HN 0.436 nan 8.240 nan 0.000 0.439 113 I N 9.230 129.844 120.570 0.074 0.000 2.388 113 I HA 0.353 4.523 4.170 0.000 0.000 0.281 113 I C -1.912 174.259 176.117 0.089 0.000 1.046 113 I CA -2.046 59.309 61.300 0.091 0.000 1.187 113 I CB 1.554 39.587 38.000 0.054 0.000 1.351 113 I HN 0.449 nan 8.210 nan 0.000 0.472 114 P HA 0.160 nan 4.420 nan 0.000 0.289 114 P C 1.139 178.492 177.300 0.089 0.000 1.299 114 P CA -0.541 62.612 63.100 0.087 0.000 0.766 114 P CB 1.180 32.927 31.700 0.078 0.000 1.226 115 L N 0.661 121.925 121.223 0.068 0.000 2.030 115 L HA -0.218 4.122 4.340 0.000 0.000 0.222 115 L C 2.753 179.672 176.870 0.081 0.000 1.082 115 L CA 2.955 57.834 54.840 0.065 0.000 0.785 115 L CB -2.111 39.976 42.059 0.047 0.000 0.895 115 L HN 0.632 nan 8.230 nan 0.000 0.439 116 G N -2.562 106.295 108.800 0.095 0.000 2.470 116 G HA2 0.138 4.098 3.960 0.000 0.000 0.220 116 G HA3 0.138 4.098 3.960 0.000 0.000 0.220 116 G C 1.202 176.210 174.900 0.180 0.000 1.121 116 G CA 0.850 46.022 45.100 0.120 0.000 0.766 116 G HN 0.844 nan 8.290 nan 0.000 0.553 117 G N -0.865 108.037 108.800 0.171 0.000 2.148 117 G HA2 -0.101 3.859 3.960 0.000 0.000 0.203 117 G HA3 -0.101 3.859 3.960 0.000 0.000 0.203 117 G C 0.451 175.429 174.900 0.131 0.000 0.993 117 G CA 0.612 45.834 45.100 0.203 0.000 0.661 117 G HN 1.410 nan 8.290 nan 0.000 0.518 118 S N -0.815 114.941 115.700 0.092 0.000 2.632 118 S HA 0.801 5.271 4.470 0.000 0.000 0.271 118 S C 0.151 174.685 174.600 -0.110 0.000 1.260 118 S CA -0.132 58.043 58.200 -0.041 0.000 1.010 118 S CB 2.583 65.800 63.200 0.028 0.000 0.965 118 S HN 1.246 nan 8.310 nan 0.000 0.534 119 V N 2.038 121.765 119.914 -0.311 0.000 2.628 119 V HA 0.544 4.664 4.120 0.000 0.000 0.306 119 V C -0.630 175.156 176.094 -0.513 0.000 1.045 119 V CA -0.697 61.465 62.300 -0.230 0.000 0.905 119 V CB 1.259 33.026 31.823 -0.093 0.000 0.997 119 V HN 0.970 nan 8.190 nan 0.000 0.436 120 H N 2.601 121.714 119.070 0.071 0.000 2.924 120 H HA 0.387 4.943 4.556 0.000 0.000 0.333 120 H C -0.727 174.593 175.328 -0.013 0.000 0.979 120 H CA -0.710 55.352 56.048 0.023 0.000 1.326 120 H CB 2.355 32.106 29.762 -0.018 0.000 1.600 120 H HN 0.642 nan 8.280 nan 0.000 0.520 121 K N 4.224 124.628 120.400 0.006 0.000 2.276 121 K HA 0.511 4.831 4.320 0.000 0.000 0.283 121 K C -0.932 175.556 176.600 -0.186 0.000 1.044 121 K CA -0.275 55.848 56.287 -0.273 0.000 0.944 121 K CB 0.606 32.919 32.500 -0.312 0.000 1.012 121 K HN 0.472 nan 8.250 nan 0.000 0.472 122 L N 4.709 125.789 121.223 -0.238 0.000 2.479 122 L HA 0.346 4.686 4.340 0.000 0.000 0.255 122 L C -2.044 174.726 176.870 -0.167 0.000 1.026 122 L CA -2.160 52.566 54.840 -0.191 0.000 0.842 122 L CB 2.190 44.107 42.059 -0.237 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 -1.226 176.061 177.300 -0.021 0.000 1.150 123 P CA 1.252 64.352 63.100 0.000 0.000 0.814 123 P CB 0.139 31.904 31.700 0.108 0.000 0.787 124 Y N -3.591 116.500 120.300 -0.348 0.000 2.624 124 Y HA 0.747 5.297 4.550 0.000 0.000 0.334 124 Y C -1.937 173.836 175.900 -0.212 0.000 1.155 124 Y CA -1.958 55.971 58.100 -0.285 0.000 1.046 124 Y CB 0.569 38.735 38.460 -0.490 0.000 1.316 124 Y HN -0.136 nan 8.280 nan 0.000 0.457 125 A N 3.396 126.099 122.820 -0.195 0.000 2.549 125 A HA 0.837 5.157 4.320 0.000 0.000 0.297 125 A C -1.657 175.872 177.584 -0.093 0.000 1.061 125 A CA -0.561 51.313 52.037 -0.271 0.000 0.690 125 A CB 1.676 20.578 19.000 -0.164 0.000 1.287 125 A HN 1.319 nan 8.150 nan 0.000 0.402 126 I N -1.638 118.838 120.570 -0.157 0.000 2.730 126 I HA 0.967 5.137 4.170 0.000 0.000 0.298 126 I C -0.336 175.723 176.117 -0.097 0.000 1.089 126 I CA -0.709 60.526 61.300 -0.107 0.000 1.041 126 I CB 1.179 39.080 38.000 -0.165 0.000 1.235 126 I HN 1.360 nan 8.210 nan 0.000 0.423 127 A N 2.812 125.610 122.820 -0.037 0.000 2.557 127 A HA 0.982 5.302 4.320 0.000 0.000 0.292 127 A C -0.178 177.419 177.584 0.022 0.000 1.139 127 A CA -0.255 51.783 52.037 0.002 0.000 0.665 127 A CB 0.889 19.891 19.000 0.004 0.000 1.285 127 A HN 2.546 nan 8.150 nan 0.000 0.433 128 G N -1.055 107.766 108.800 0.035 0.000 2.662 128 G HA2 0.292 4.252 3.960 0.000 0.000 0.686 128 G HA3 0.292 4.252 3.960 0.000 0.000 0.686 128 G C 0.734 175.663 174.900 0.048 0.000 1.271 128 G CA 0.400 45.525 45.100 0.042 0.000 0.816 128 G HN 2.219 nan 8.290 nan 0.000 0.608 129 S N -0.523 115.210 115.700 0.055 0.000 2.383 129 S HA -0.018 4.452 4.470 0.000 0.000 0.229 129 S C 2.527 177.176 174.600 0.082 0.000 1.030 129 S CA 2.181 60.415 58.200 0.057 0.000 1.002 129 S CB -0.482 62.768 63.200 0.083 0.000 0.829 129 S HN 2.205 nan 8.310 nan 0.000 0.467 130 G N 1.447 110.338 108.800 0.151 0.000 2.598 130 G HA2 -0.033 3.927 3.960 0.000 0.000 0.215 130 G HA3 -0.033 3.927 3.960 0.000 0.000 0.215 130 G C 1.574 176.605 174.900 0.218 0.000 1.131 130 G CA 0.793 46.062 45.100 0.282 0.000 0.785 130 G HN 0.750 nan 8.290 nan 0.000 0.539 131 S N 1.097 116.856 115.700 0.097 0.000 2.423 131 S HA -0.177 4.293 4.470 0.000 0.000 0.231 131 S C 2.439 177.132 174.600 0.154 0.000 1.014 131 S CA 1.944 60.187 58.200 0.073 0.000 0.965 131 S CB -0.918 62.296 63.200 0.023 0.000 0.785 131 S HN 0.467 nan 8.310 nan 0.000 0.495 132 T N -0.404 114.165 114.554 0.024 0.000 2.759 132 T HA -0.074 4.276 4.350 0.000 0.000 0.269 132 T C 1.324 175.990 174.700 -0.056 0.000 1.042 132 T CA 1.102 63.170 62.100 -0.052 0.000 1.140 132 T CB -1.000 67.573 68.868 -0.492 0.000 0.864 132 T HN 0.397 nan 8.240 nan 0.000 0.455 133 F N 2.009 122.067 119.950 0.179 0.000 2.604 133 F HA 0.313 4.840 4.527 0.000 0.000 0.298 133 F C 1.901 177.794 175.800 0.154 0.000 1.131 133 F CA -0.289 57.783 58.000 0.120 0.000 1.457 133 F CB -0.571 38.508 39.000 0.133 0.000 1.095 133 F HN 0.380 nan 8.300 nan 0.000 0.574 134 I N -5.324 115.429 120.570 0.306 0.000 3.936 134 I HA 0.164 4.334 4.170 0.000 0.000 0.330 134 I C 1.183 177.434 176.117 0.223 0.000 1.509 134 I CA -0.191 61.262 61.300 0.254 0.000 1.126 134 I CB -0.768 37.331 38.000 0.167 0.000 1.115 134 I HN -0.099 nan 8.210 nan 0.000 0.424 135 Y N 2.679 123.063 120.300 0.141 0.000 2.145 135 Y HA -0.081 4.469 4.550 0.000 0.000 0.286 135 Y C 2.700 178.696 175.900 0.159 0.000 1.145 135 Y CA 2.355 60.532 58.100 0.128 0.000 1.148 135 Y CB -0.344 38.146 38.460 0.051 0.000 0.981 135 Y HN 0.328 nan 8.280 nan 0.000 0.507 136 G N -1.439 107.543 108.800 0.303 0.000 2.404 136 G HA2 -0.337 3.623 3.960 0.000 0.000 0.215 136 G HA3 -0.337 3.623 3.960 0.000 0.000 0.215 136 G C 1.504 176.539 174.900 0.225 0.000 1.174 136 G CA 0.960 46.194 45.100 0.225 0.000 0.780 136 G HN 0.454 nan 8.290 nan 0.000 0.537 137 Y N 1.016 121.409 120.300 0.154 0.000 2.097 137 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 137 Y C 2.968 178.984 175.900 0.194 0.000 1.152 137 Y CA 1.742 59.933 58.100 0.151 0.000 1.136 137 Y CB -0.613 37.929 38.460 0.137 0.000 0.975 137 Y HN 0.258 nan 8.280 nan 0.000 0.498 138 C N 0.037 119.518 119.300 0.301 0.000 2.429 138 C HA -0.175 4.285 4.460 0.000 0.000 0.277 138 C C 2.483 177.620 174.990 0.246 0.000 1.262 138 C CA 1.450 60.672 59.018 0.339 0.000 1.733 138 C CB -1.241 26.712 27.740 0.356 0.000 2.010 138 C HN 0.676 nan 8.230 nan 0.000 0.483 139 D N 0.564 121.108 120.400 0.239 0.000 2.144 139 D HA -0.120 4.520 4.640 0.000 0.000 0.199 139 D C 2.227 178.591 176.300 0.106 0.000 0.984 139 D CA 1.215 55.346 54.000 0.218 0.000 0.834 139 D CB -0.019 40.899 40.800 0.198 0.000 0.955 139 D HN 0.295 nan 8.370 nan 0.000 0.465 140 K N -0.154 120.264 120.400 0.029 0.000 2.167 140 K HA 0.031 4.351 4.320 0.000 0.000 0.203 140 K C 1.298 177.822 176.600 -0.126 0.000 1.052 140 K CA 0.681 56.942 56.287 -0.044 0.000 0.956 140 K CB -0.187 32.278 32.500 -0.059 0.000 0.735 140 K HN 0.209 nan 8.250 nan 0.000 0.451 141 N N -0.403 118.184 118.700 -0.189 0.000 2.254 141 N HA 0.026 4.766 4.740 0.000 0.000 0.190 141 N C -0.123 175.163 175.510 -0.372 0.000 1.107 141 N CA -0.220 52.684 53.050 -0.245 0.000 0.869 141 N CB 0.162 38.455 38.487 -0.323 0.000 0.983 141 N HN -0.002 nan 8.380 nan 0.000 0.487 142 F N 1.996 121.607 119.950 -0.564 0.000 2.443 142 F HA 0.377 4.904 4.527 0.000 0.000 0.353 142 F C 0.067 175.567 175.800 -0.499 0.000 1.101 142 F CA -0.486 56.959 58.000 -0.925 0.000 1.226 142 F CB 0.501 38.897 39.000 -1.007 0.000 1.140 142 F HN -0.215 nan 8.300 nan 0.000 0.557 143 R N 4.077 123.588 120.500 -1.649 0.000 2.673 143 R HA 0.271 4.611 4.340 0.000 0.000 0.281 143 R C -1.100 174.351 176.300 -1.414 0.000 0.991 143 R CA -1.046 54.362 56.100 -1.154 0.000 0.896 143 R CB 2.063 31.999 30.300 -0.607 0.000 1.201 143 R HN 0.659 nan 8.270 nan 0.000 0.457 144 E N 0.973 120.705 120.200 -0.781 0.000 2.349 144 E HA 0.099 4.449 4.350 0.000 0.000 0.265 144 E C -0.377 176.097 176.600 -0.210 0.000 1.064 144 E CA -0.051 56.130 56.400 -0.365 0.000 0.886 144 E CB 0.524 30.173 29.700 -0.085 0.000 1.036 144 E HN 0.577 nan 8.360 nan 0.000 0.413 145 N N 1.036 119.698 118.700 -0.065 0.000 2.776 145 N HA -0.208 4.532 4.740 0.000 0.000 0.250 145 N C -0.546 174.966 175.510 0.003 0.000 1.112 145 N CA -0.052 52.992 53.050 -0.009 0.000 0.733 145 N CB -0.946 37.522 38.487 -0.031 0.000 1.097 145 N HN 0.405 nan 8.380 nan 0.000 0.558 146 M N 0.395 119.988 119.600 -0.011 0.000 2.167 146 M HA 0.128 4.608 4.480 0.000 0.000 0.300 146 M C 1.201 177.581 176.300 0.133 0.000 1.171 146 M CA 0.194 55.479 55.300 -0.026 0.000 1.171 146 M CB 0.436 32.958 32.600 -0.130 0.000 1.396 146 M HN 0.248 nan 8.290 nan 0.000 0.466 147 S N -0.252 115.477 115.700 0.048 0.000 2.672 147 S HA 0.261 4.731 4.470 0.000 0.000 0.276 147 S C 0.701 175.240 174.600 -0.101 0.000 1.207 147 S CA -0.907 57.350 58.200 0.095 0.000 1.002 147 S CB 1.466 64.683 63.200 0.030 0.000 0.998 147 S HN 0.800 nan 8.310 nan 0.000 0.542 148 K N 0.986 121.334 120.400 -0.085 0.000 2.059 148 K HA -0.248 4.072 4.320 0.000 0.000 0.212 148 K C 1.696 178.125 176.600 -0.286 0.000 1.050 148 K CA 2.233 58.280 56.287 -0.400 0.000 0.927 148 K CB -0.439 32.012 32.500 -0.081 0.000 0.714 148 K HN 0.816 nan 8.250 nan 0.000 0.447 149 E N 0.392 120.513 120.200 -0.132 0.000 2.077 149 E HA -0.182 4.168 4.350 0.000 0.000 0.193 149 E C 1.988 178.538 176.600 -0.083 0.000 0.989 149 E CA 1.555 57.902 56.400 -0.087 0.000 0.800 149 E CB -0.018 29.655 29.700 -0.046 0.000 0.746 149 E HN 0.460 nan 8.360 nan 0.000 0.452 150 E N 0.352 120.495 120.200 -0.094 0.000 2.072 150 E HA -0.118 4.232 4.350 0.000 0.000 0.191 150 E C 2.110 178.677 176.600 -0.055 0.000 0.985 150 E CA 1.420 57.776 56.400 -0.073 0.000 0.801 150 E CB -0.082 29.564 29.700 -0.090 0.000 0.750 150 E HN 0.178 nan 8.360 nan 0.000 0.452 151 T N 1.022 115.485 114.554 -0.152 0.000 2.746 151 T HA -0.117 4.233 4.350 0.000 0.000 0.267 151 T C 2.117 176.800 174.700 -0.028 0.000 1.039 151 T CA 0.979 63.012 62.100 -0.112 0.000 1.142 151 T CB -0.182 68.415 68.868 -0.451 0.000 0.866 151 T HN -0.027 nan 8.240 nan 0.000 0.444 152 V N 1.921 121.767 119.914 -0.114 0.000 2.490 152 V HA -0.150 3.970 4.120 0.000 0.000 0.250 152 V C 2.245 178.354 176.094 0.026 0.000 1.061 152 V CA 1.600 63.866 62.300 -0.057 0.000 1.064 152 V CB -0.512 31.263 31.823 -0.081 0.000 0.670 152 V HN 0.412 nan 8.190 nan 0.000 0.461 153 D N -0.707 119.731 120.400 0.063 0.000 2.137 153 D HA -0.106 4.534 4.640 0.000 0.000 0.202 153 D C 1.838 178.286 176.300 0.247 0.000 0.970 153 D CA 0.909 55.003 54.000 0.156 0.000 0.837 153 D CB -0.217 40.638 40.800 0.092 0.000 0.981 153 D HN 0.432 nan 8.370 nan 0.000 0.475 154 F N 1.628 121.601 119.950 0.038 0.000 2.095 154 F HA -0.130 4.397 4.527 0.000 0.000 0.298 154 F C 2.083 177.964 175.800 0.136 0.000 1.104 154 F CA 1.191 59.234 58.000 0.071 0.000 1.232 154 F CB -0.470 38.531 39.000 0.001 0.000 0.987 154 F HN -0.132 nan 8.300 nan 0.000 0.475 155 I N 0.267 120.790 120.570 -0.078 0.000 2.252 155 I HA -0.291 3.879 4.170 0.000 0.000 0.245 155 I C 2.530 178.579 176.117 -0.112 0.000 1.102 155 I CA 1.659 62.849 61.300 -0.184 0.000 1.385 155 I CB -0.537 37.435 38.000 -0.047 0.000 1.064 155 I HN 0.136 nan 8.210 nan 0.000 0.414 156 K N 0.220 120.608 120.400 -0.021 0.000 2.097 156 K HA -0.223 4.098 4.320 0.000 0.000 0.206 156 K C 2.106 178.647 176.600 -0.098 0.000 1.049 156 K CA 1.642 57.902 56.287 -0.046 0.000 0.933 156 K CB -0.046 32.442 32.500 -0.019 0.000 0.717 156 K HN 0.317 nan 8.250 nan 0.000 0.442 157 H N -0.552 118.463 119.070 -0.091 0.000 2.333 157 H HA 0.048 4.604 4.556 0.000 0.000 0.302 157 H C 2.225 177.382 175.328 -0.284 0.000 1.075 157 H CA 1.735 57.704 56.048 -0.131 0.000 1.348 157 H CB -0.084 29.689 29.762 0.017 0.000 1.393 157 H HN 0.121 nan 8.280 nan 0.000 0.509 158 S N 0.236 115.850 115.700 -0.143 0.000 2.353 158 S HA -0.140 4.330 4.470 0.000 0.000 0.222 158 S C 2.218 176.716 174.600 -0.169 0.000 1.035 158 S CA 1.214 59.278 58.200 -0.225 0.000 1.025 158 S CB -0.360 62.639 63.200 -0.333 0.000 0.902 158 S HN 0.262 nan 8.310 nan 0.000 0.440 159 L N 1.693 122.829 121.223 -0.145 0.000 2.141 159 L HA -0.090 4.250 4.340 0.000 0.000 0.209 159 L C 2.730 179.535 176.870 -0.107 0.000 1.094 159 L CA 1.330 56.112 54.840 -0.097 0.000 0.763 159 L CB -0.804 41.206 42.059 -0.082 0.000 0.908 159 L HN 0.448 nan 8.230 nan 0.000 0.437 160 S N -1.151 114.456 115.700 -0.154 0.000 2.399 160 S HA -0.198 4.273 4.470 0.000 0.000 0.231 160 S C 1.934 176.423 174.600 -0.184 0.000 1.022 160 S CA 0.711 58.805 58.200 -0.178 0.000 0.983 160 S CB -0.185 62.876 63.200 -0.231 0.000 0.803 160 S HN 0.386 nan 8.310 nan 0.000 0.480 161 Q N 1.262 120.960 119.800 -0.170 0.000 2.083 161 Q HA 0.205 4.545 4.340 0.000 0.000 0.198 161 Q C 2.655 178.670 176.000 0.025 0.000 0.969 161 Q CA 1.522 57.265 55.803 -0.101 0.000 0.838 161 Q CB -0.956 27.719 28.738 -0.105 0.000 0.900 161 Q HN 0.699 nan 8.270 nan 0.000 0.436 162 A N 0.740 123.592 122.820 0.054 0.000 1.883 162 A HA -0.183 4.137 4.320 0.000 0.000 0.217 162 A C 2.096 179.722 177.584 0.070 0.000 1.186 162 A CA 1.406 53.536 52.037 0.155 0.000 0.624 162 A CB -0.637 18.431 19.000 0.115 0.000 0.822 162 A HN 0.280 nan 8.150 nan 0.000 0.444 163 I N -0.129 120.423 120.570 -0.029 0.000 2.361 163 I HA -0.215 3.955 4.170 0.000 0.000 0.251 163 I C 2.335 178.357 176.117 -0.158 0.000 1.133 163 I CA 1.829 63.085 61.300 -0.072 0.000 1.413 163 I CB -0.241 37.702 38.000 -0.096 0.000 1.073 163 I HN 0.371 nan 8.210 nan 0.000 0.424 164 K N -0.527 119.712 120.400 -0.269 0.000 2.097 164 K HA -0.196 4.124 4.320 0.000 0.000 0.205 164 K C 1.862 178.053 176.600 -0.681 0.000 1.050 164 K CA 1.677 57.644 56.287 -0.535 0.000 0.938 164 K CB -0.169 31.879 32.500 -0.754 0.000 0.718 164 K HN 0.351 nan 8.250 nan 0.000 0.442 165 W N 0.329 121.460 121.300 -0.281 0.000 2.907 165 W HA 0.118 4.778 4.660 0.000 0.000 0.271 165 W C 0.090 176.286 176.519 -0.539 0.000 1.253 165 W CA -0.769 56.259 57.345 -0.528 0.000 1.501 165 W CB 0.384 29.285 29.460 -0.932 0.000 1.047 165 W HN -0.005 nan 8.180 nan 0.000 0.610 166 D N -0.365 119.994 120.400 -0.069 0.000 2.317 166 D HA 0.225 4.865 4.640 0.000 0.000 0.234 166 D C 1.392 177.725 176.300 0.055 0.000 1.112 166 D CA -0.047 54.022 54.000 0.115 0.000 0.840 166 D CB 1.493 42.492 40.800 0.332 0.000 1.078 166 D HN 0.053 nan 8.370 nan 0.000 0.486 167 G N 2.083 110.915 108.800 0.054 0.000 2.509 167 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 167 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 167 G C 1.226 176.144 174.900 0.030 0.000 1.124 167 G CA 0.242 45.357 45.100 0.024 0.000 0.776 167 G HN 0.494 nan 8.290 nan 0.000 0.547 168 S N 0.025 115.762 115.700 0.062 0.000 2.562 168 S HA 0.199 4.669 4.470 0.000 0.000 0.221 168 S C 0.964 175.585 174.600 0.036 0.000 0.975 168 S CA -0.071 58.159 58.200 0.050 0.000 0.918 168 S CB 0.226 63.468 63.200 0.070 0.000 0.772 168 S HN 0.239 nan 8.310 nan 0.000 0.531 169 S N 0.115 115.837 115.700 0.037 0.000 2.621 169 S HA 0.856 5.326 4.470 0.000 0.000 0.302 169 S C 0.337 174.928 174.600 -0.015 0.000 1.093 169 S CA -0.397 57.815 58.200 0.019 0.000 1.017 169 S CB 1.939 65.165 63.200 0.042 0.000 1.077 169 S HN 0.538 nan 8.310 nan 0.000 0.517 170 G N -0.519 108.265 108.800 -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 -0.049 174.824 174.900 -0.046 0.000 1.297 170 G CA 0.296 45.368 45.100 -0.047 0.000 0.875 170 G HN 1.620 nan 8.290 nan 0.000 0.506 171 G N -1.829 106.939 108.800 -0.053 0.000 2.509 171 G HA2 0.285 4.245 3.960 0.000 0.000 0.256 171 G HA3 0.285 4.245 3.960 0.000 0.000 0.256 171 G C 0.767 175.639 174.900 -0.047 0.000 1.152 171 G CA 1.599 46.671 45.100 -0.047 0.000 0.951 171 G HN 2.367 nan 8.290 nan 0.000 0.559 172 V N -1.109 118.783 119.914 -0.037 0.000 3.096 172 V HA 0.843 4.963 4.120 0.000 0.000 0.319 172 V C 0.688 176.761 176.094 -0.035 0.000 1.082 172 V CA -1.036 61.242 62.300 -0.037 0.000 1.022 172 V CB 1.683 33.489 31.823 -0.028 0.000 1.103 172 V HN 0.934 nan 8.190 nan 0.000 0.455 173 I N 1.995 122.542 120.570 -0.039 0.000 2.339 173 I HA 0.540 4.710 4.170 0.000 0.000 0.290 173 I C 0.264 176.365 176.117 -0.028 0.000 0.994 173 I CA -0.412 60.865 61.300 -0.037 0.000 1.191 173 I CB 1.339 39.307 38.000 -0.053 0.000 1.343 173 I HN 0.649 nan 8.210 nan 0.000 0.458 174 R N 6.883 127.373 120.500 -0.016 0.000 2.604 174 R HA 0.783 5.123 4.340 0.000 0.000 0.287 174 R C -0.855 175.433 176.300 -0.020 0.000 0.970 174 R CA -0.691 55.402 56.100 -0.011 0.000 0.946 174 R CB 2.105 32.413 30.300 0.013 0.000 1.127 174 R HN 0.529 nan 8.270 nan 0.000 0.473 175 M N 1.475 121.051 119.600 -0.040 0.000 2.550 175 M HA 0.453 4.933 4.480 0.000 0.000 0.292 175 M C -1.300 174.930 176.300 -0.118 0.000 1.221 175 M CA -1.097 54.166 55.300 -0.062 0.000 0.873 175 M CB 2.875 35.439 32.600 -0.060 0.000 1.727 175 M HN 0.222 nan 8.290 nan 0.000 0.459 176 V N 2.526 122.339 119.914 -0.169 0.000 2.482 176 V HA 0.423 4.543 4.120 0.000 0.000 0.295 176 V C -0.745 175.204 176.094 -0.242 0.000 1.026 176 V CA -0.778 61.324 62.300 -0.331 0.000 0.856 176 V CB 2.117 33.544 31.823 -0.659 0.000 1.001 176 V HN 0.636 nan 8.190 nan 0.000 0.424 177 V N 6.330 126.128 119.914 -0.192 0.000 2.407 177 V HA 0.474 4.594 4.120 0.000 0.000 0.278 177 V C -0.467 175.567 176.094 -0.100 0.000 1.037 177 V CA -0.552 61.703 62.300 -0.076 0.000 0.900 177 V CB 1.437 33.240 31.823 -0.033 0.000 0.983 177 V HN 0.534 nan 8.190 nan 0.000 0.459 178 L N 6.065 127.273 121.223 -0.025 0.000 2.316 178 L HA 0.738 5.078 4.340 0.000 0.000 0.280 178 L C 0.347 177.125 176.870 -0.153 0.000 1.006 178 L CA 0.383 55.196 54.840 -0.045 0.000 0.836 178 L CB 1.461 43.552 42.059 0.053 0.000 1.221 178 L HN 0.993 nan 8.230 nan 0.000 0.418 179 T N -1.144 113.175 114.554 -0.391 0.000 2.778 179 T HA 0.666 5.016 4.350 0.000 0.000 0.293 179 T C 0.955 175.036 174.700 -1.031 0.000 1.144 179 T CA -0.118 61.439 62.100 -0.906 0.000 1.010 179 T CB 1.290 69.907 68.868 -0.419 0.000 1.325 179 T HN 0.275 nan 8.240 nan 0.000 0.515 180 A N 0.305 122.503 122.820 -1.037 0.000 2.019 180 A HA 0.450 4.770 4.320 0.000 0.000 0.219 180 A C 1.626 179.123 177.584 -0.146 0.000 1.164 180 A CA 1.323 53.170 52.037 -0.316 0.000 0.644 180 A CB -1.471 17.514 19.000 -0.024 0.000 0.805 180 A HN 1.380 nan 8.150 nan 0.000 0.449 184 V N 0.982 120.886 119.914 -0.017 0.000 2.487 184 V HA 0.681 4.801 4.120 0.000 0.000 0.298 184 V C -0.525 175.529 176.094 -0.067 0.000 1.028 184 V CA -0.521 61.748 62.300 -0.052 0.000 0.860 184 V CB 1.499 33.336 31.823 0.022 0.000 0.991 184 V HN 0.760 nan 8.190 nan 0.000 0.427 185 E N 4.231 124.363 120.200 -0.114 0.000 2.210 185 E HA 0.488 4.839 4.350 0.000 0.000 0.266 185 E C -0.917 175.605 176.600 -0.131 0.000 0.883 185 E CA -0.892 55.454 56.400 -0.090 0.000 0.761 185 E CB 1.589 31.251 29.700 -0.064 0.000 1.156 185 E HN 0.512 nan 8.360 nan 0.000 0.412 186 R N 4.371 124.816 120.500 -0.091 0.000 2.294 186 R HA 0.471 4.811 4.340 0.000 0.000 0.319 186 R C -0.428 175.837 176.300 -0.058 0.000 0.984 186 R CA -0.349 55.698 56.100 -0.087 0.000 0.861 186 R CB 0.786 31.064 30.300 -0.036 0.000 1.104 186 R HN 0.531 nan 8.270 nan 0.000 0.451 187 L N 0.000 121.186 121.223 -0.062 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.813 54.840 -0.046 0.000 0.813 187 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502