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 2b9u_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPFEFENLGM GIILIKPKVF PDKRGFFLEV FKSEDFTKMR IPNVIQTNMS DATA SEQUENCE FSRKGVVRGL HYQRTPKEQG KIIFVPKGRI LDVAVDVRKS SPTFGKYVKA DATA SEQUENCE ELNEENHYML WIPPGFAHGF QALEDSIVIY FITHNEYSPP HERcISYSYI DATA SEQUENCE DWPIKEVIIS DKDLQcPSLE KAEVFD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 P HA 0.263 nan 4.420 nan 0.000 0.249 2 P C -1.023 175.930 177.300 -0.578 0.000 1.241 2 P CA 0.648 63.562 63.100 -0.310 0.000 0.781 2 P CB -0.249 31.209 31.700 -0.405 0.000 1.088 3 F N 0.214 120.196 119.950 0.053 0.000 2.556 3 F HA 0.383 4.911 4.527 0.003 0.000 0.314 3 F C 0.410 176.182 175.800 -0.045 0.000 1.106 3 F CA -1.133 56.822 58.000 -0.074 0.000 0.911 3 F CB 1.784 40.652 39.000 -0.220 0.000 1.190 3 F HN -0.275 nan 8.300 nan 0.000 0.448 4 E N 2.365 122.602 120.200 0.061 0.000 2.179 4 E HA 0.535 4.887 4.350 0.003 0.000 0.275 4 E C -1.509 175.026 176.600 -0.108 0.000 0.945 4 E CA -0.691 55.745 56.400 0.061 0.000 0.792 4 E CB 1.735 31.450 29.700 0.024 0.000 1.125 4 E HN 0.279 nan 8.360 nan 0.000 0.397 5 F N 1.333 121.261 119.950 -0.038 0.000 2.450 5 F HA 0.304 4.833 4.527 0.003 0.000 0.332 5 F C 0.424 176.173 175.800 -0.085 0.000 1.093 5 F CA -0.696 57.246 58.000 -0.096 0.000 1.003 5 F CB 1.613 40.532 39.000 -0.135 0.000 1.151 5 F HN 0.380 nan 8.300 nan 0.000 0.474 6 E N 1.902 122.130 120.200 0.048 0.000 2.210 6 E HA 0.333 4.685 4.350 0.003 0.000 0.266 6 E C -1.361 175.252 176.600 0.021 0.000 0.883 6 E CA -0.904 55.501 56.400 0.008 0.000 0.761 6 E CB 1.036 30.696 29.700 -0.067 0.000 1.156 6 E HN 0.616 nan 8.360 nan 0.000 0.412 7 N N 3.984 122.695 118.700 0.020 0.000 2.430 7 N HA 0.158 4.900 4.740 0.003 0.000 0.265 7 N C 0.410 175.918 175.510 -0.003 0.000 1.100 7 N CA 0.029 53.088 53.050 0.015 0.000 0.961 7 N CB 0.850 39.344 38.487 0.011 0.000 1.075 7 N HN 0.451 nan 8.380 nan 0.000 0.478 8 L N 1.349 122.566 121.223 -0.010 0.000 2.590 8 L HA 0.397 4.739 4.340 0.003 0.000 0.227 8 L C 0.799 177.656 176.870 -0.022 0.000 1.099 8 L CA -0.197 54.632 54.840 -0.019 0.000 0.872 8 L CB -0.449 41.596 42.059 -0.024 0.000 1.088 8 L HN 0.715 nan 8.230 nan 0.000 0.479 9 G N -0.426 108.363 108.800 -0.017 0.000 2.592 9 G HA2 -0.044 3.918 3.960 0.003 0.000 0.685 9 G HA3 -0.044 3.918 3.960 0.003 0.000 0.685 9 G C 0.011 174.911 174.900 0.000 0.000 1.278 9 G CA -0.477 44.620 45.100 -0.006 0.000 0.822 9 G HN 0.095 nan 8.290 nan 0.000 0.652 10 M N -0.306 119.321 119.600 0.045 0.000 2.856 10 M HA -0.207 4.275 4.480 0.003 0.000 0.189 10 M C 1.790 178.155 176.300 0.108 0.000 0.612 10 M CA 2.112 57.488 55.300 0.127 0.000 0.673 10 M CB -1.579 31.184 32.600 0.272 0.000 2.440 10 M HN 2.933 nan 8.290 nan 0.000 0.437 11 G N -0.445 108.375 108.800 0.033 0.000 2.176 11 G HA2 -0.230 3.731 3.960 0.003 0.000 0.253 11 G HA3 -0.230 3.731 3.960 0.003 0.000 0.253 11 G C -0.010 174.847 174.900 -0.073 0.000 0.979 11 G CA 0.074 45.192 45.100 0.030 0.000 0.641 11 G HN 0.497 nan 8.290 nan 0.000 0.530 12 I N 1.435 121.890 120.570 -0.192 0.000 2.416 12 I HA 0.445 4.617 4.170 0.003 0.000 0.288 12 I C 0.818 176.914 176.117 -0.034 0.000 1.051 12 I CA -0.572 60.581 61.300 -0.246 0.000 1.375 12 I CB 0.721 38.536 38.000 -0.307 0.000 1.407 12 I HN 0.066 nan 8.210 nan 0.000 0.516 13 I N 6.641 127.257 120.570 0.076 0.000 2.498 13 I HA 0.288 4.459 4.170 0.003 0.000 0.290 13 I C -0.604 175.562 176.117 0.082 0.000 1.032 13 I CA -0.927 60.455 61.300 0.135 0.000 1.073 13 I CB 2.497 40.661 38.000 0.273 0.000 1.251 13 I HN 0.282 nan 8.210 nan 0.000 0.426 14 L N 7.835 129.060 121.223 0.003 0.000 2.264 14 L HA 0.559 4.901 4.340 0.003 0.000 0.289 14 L C -0.665 176.098 176.870 -0.178 0.000 1.044 14 L CA 0.083 54.875 54.840 -0.079 0.000 0.807 14 L CB 0.686 42.656 42.059 -0.148 0.000 1.192 14 L HN 0.366 nan 8.230 nan 0.000 0.425 15 I N 5.134 125.583 120.570 -0.202 0.000 2.377 15 I HA 0.370 4.542 4.170 0.003 0.000 0.293 15 I C -0.234 175.783 176.117 -0.167 0.000 0.987 15 I CA -0.648 60.422 61.300 -0.383 0.000 1.185 15 I CB 1.141 38.805 38.000 -0.559 0.000 1.341 15 I HN 0.497 nan 8.210 nan 0.000 0.455 16 K N 7.347 127.653 120.400 -0.156 0.000 2.473 16 K HA 0.400 4.721 4.320 0.003 0.000 0.246 16 K C -2.617 174.076 176.600 0.156 0.000 1.011 16 K CA -1.608 54.702 56.287 0.039 0.000 0.984 16 K CB 1.233 33.680 32.500 -0.089 0.000 1.250 16 K HN 0.263 nan 8.250 nan 0.000 0.454 17 P HA 0.119 nan 4.420 nan 0.000 0.282 17 P C -0.999 176.318 177.300 0.028 0.000 1.249 17 P CA -0.660 62.555 63.100 0.192 0.000 0.806 17 P CB 0.890 32.744 31.700 0.257 0.000 0.984 18 K N 2.024 122.358 120.400 -0.110 0.000 2.316 18 K HA 0.304 4.626 4.320 0.003 0.000 0.289 18 K C -0.745 175.686 176.600 -0.282 0.000 1.070 18 K CA -0.490 55.662 56.287 -0.224 0.000 0.928 18 K CB 0.070 32.401 32.500 -0.282 0.000 1.039 18 K HN 0.175 nan 8.250 nan 0.000 0.480 19 V N 5.387 125.116 119.914 -0.310 0.000 2.539 19 V HA 0.357 4.479 4.120 0.003 0.000 0.292 19 V C -0.512 175.368 176.094 -0.356 0.000 1.045 19 V CA -0.637 61.527 62.300 -0.227 0.000 0.945 19 V CB 0.769 32.462 31.823 -0.217 0.000 0.993 19 V HN 0.579 nan 8.190 nan 0.000 0.464 20 F N 5.405 125.430 119.950 0.125 0.000 2.359 20 F HA 0.453 4.982 4.527 0.003 0.000 0.369 20 F C -2.061 173.858 175.800 0.197 0.000 1.084 20 F CA -2.295 55.795 58.000 0.150 0.000 1.096 20 F CB 1.504 40.612 39.000 0.180 0.000 1.335 20 F HN 0.332 nan 8.300 nan 0.000 0.457 21 P HA 0.278 nan 4.420 nan 0.000 0.278 21 P C -1.058 176.370 177.300 0.213 0.000 1.238 21 P CA -0.088 63.166 63.100 0.255 0.000 0.794 21 P CB 1.872 33.668 31.700 0.159 0.000 0.955 22 D N -0.237 120.273 120.400 0.184 0.000 2.838 22 D HA 0.142 4.784 4.640 0.003 0.000 0.334 22 D C 0.921 177.277 176.300 0.094 0.000 1.315 22 D CA -0.783 53.289 54.000 0.121 0.000 0.917 22 D CB 0.212 41.072 40.800 0.101 0.000 1.435 22 D HN 0.250 nan 8.370 nan 0.000 0.517 23 K N -0.189 120.249 120.400 0.063 0.000 2.147 23 K HA -0.071 4.251 4.320 0.003 0.000 0.205 23 K C 1.594 178.219 176.600 0.042 0.000 1.049 23 K CA 0.861 57.176 56.287 0.048 0.000 0.936 23 K CB -0.114 32.405 32.500 0.032 0.000 0.722 23 K HN 0.213 nan 8.250 nan 0.000 0.446 24 R N 0.589 121.113 120.500 0.040 0.000 2.115 24 R HA 0.043 4.385 4.340 0.003 0.000 0.226 24 R C 1.310 177.618 176.300 0.013 0.000 1.100 24 R CA 0.982 57.095 56.100 0.021 0.000 0.980 24 R CB 0.054 30.363 30.300 0.015 0.000 0.875 24 R HN 0.563 nan 8.270 nan 0.000 0.445 25 G N -0.133 108.696 108.800 0.049 0.000 2.011 25 G HA2 0.003 3.965 3.960 0.003 0.000 0.054 25 G HA3 0.003 3.965 3.960 0.003 0.000 0.054 25 G C -1.242 173.766 174.900 0.179 0.000 0.853 25 G CA -0.257 44.864 45.100 0.035 0.000 1.135 25 G HN 0.223 nan 8.290 nan 0.000 0.372 26 F N -1.094 118.928 119.950 0.120 0.000 2.686 26 F HA 0.888 5.416 4.527 0.003 0.000 0.311 26 F C -1.580 174.348 175.800 0.213 0.000 1.128 26 F CA -2.170 55.925 58.000 0.157 0.000 0.946 26 F CB 1.571 40.645 39.000 0.122 0.000 1.336 26 F HN 0.741 nan 8.300 nan 0.000 0.457 27 F N 3.613 123.810 119.950 0.412 0.000 2.578 27 F HA 0.842 5.371 4.527 0.003 0.000 0.311 27 F C -1.828 174.179 175.800 0.345 0.000 1.094 27 F CA -1.113 57.055 58.000 0.280 0.000 0.923 27 F CB 1.958 41.039 39.000 0.135 0.000 1.230 27 F HN 0.830 nan 8.300 nan 0.000 0.450 28 L N 2.502 123.366 121.223 -0.598 0.000 2.465 28 L HA 0.599 4.940 4.340 0.003 0.000 0.257 28 L C -1.503 174.909 176.870 -0.763 0.000 0.988 28 L CA -0.947 53.643 54.840 -0.416 0.000 0.827 28 L CB 2.045 44.007 42.059 -0.162 0.000 1.397 28 L HN 0.728 nan 8.230 nan 0.000 0.410 29 E N 1.511 121.503 120.200 -0.345 0.000 2.167 29 E HA 0.322 4.674 4.350 0.003 0.000 0.284 29 E C -0.578 175.961 176.600 -0.101 0.000 1.016 29 E CA -0.658 55.599 56.400 -0.239 0.000 0.817 29 E CB 2.027 31.673 29.700 -0.089 0.000 1.080 29 E HN 0.646 nan 8.360 nan 0.000 0.397 30 V N 5.162 124.971 119.914 -0.175 0.000 2.300 30 V HA 0.042 4.164 4.120 0.003 0.000 0.241 30 V C 0.517 176.573 176.094 -0.063 0.000 1.034 30 V CA 1.271 63.450 62.300 -0.202 0.000 1.021 30 V CB -0.455 31.093 31.823 -0.459 0.000 0.662 30 V HN 0.695 nan 8.190 nan 0.000 0.458 31 F N -0.700 119.011 119.950 -0.399 0.000 2.588 31 F HA 0.779 5.307 4.527 0.003 0.000 0.310 31 F C -0.876 174.674 175.800 -0.416 0.000 1.082 31 F CA -1.551 55.981 58.000 -0.779 0.000 0.929 31 F CB 1.520 39.503 39.000 -1.696 0.000 1.254 31 F HN -0.279 nan 8.300 nan 0.000 0.455 32 K N 2.172 122.536 120.400 -0.060 0.000 2.397 32 K HA 0.309 4.630 4.320 0.003 0.000 0.253 32 K C 0.475 177.151 176.600 0.126 0.000 0.932 32 K CA -0.647 55.680 56.287 0.066 0.000 0.795 32 K CB 2.179 34.836 32.500 0.262 0.000 1.159 32 K HN 0.885 nan 8.250 nan 0.000 0.424 33 S N 2.821 118.586 115.700 0.108 0.000 2.365 33 S HA -0.225 4.247 4.470 0.003 0.000 0.225 33 S C 1.565 176.233 174.600 0.112 0.000 1.039 33 S CA 2.322 60.582 58.200 0.101 0.000 1.033 33 S CB -0.077 63.167 63.200 0.074 0.000 0.887 33 S HN 0.772 nan 8.310 nan 0.000 0.447 34 E N 0.330 120.597 120.200 0.112 0.000 2.097 34 E HA -0.223 4.129 4.350 0.003 0.000 0.196 34 E C 1.427 178.116 176.600 0.148 0.000 1.000 34 E CA 1.746 58.209 56.400 0.105 0.000 0.804 34 E CB -0.507 29.246 29.700 0.090 0.000 0.740 34 E HN 0.462 nan 8.360 nan 0.000 0.454 35 D N -0.053 120.507 120.400 0.266 0.000 2.123 35 D HA -0.065 4.577 4.640 0.003 0.000 0.200 35 D C 1.701 178.179 176.300 0.297 0.000 0.976 35 D CA 0.827 55.044 54.000 0.361 0.000 0.831 35 D CB -0.311 40.884 40.800 0.659 0.000 0.974 35 D HN 0.198 nan 8.370 nan 0.000 0.469 36 F N 1.345 121.290 119.950 -0.009 0.000 2.206 36 F HA -0.069 4.460 4.527 0.003 0.000 0.298 36 F C 2.550 178.217 175.800 -0.220 0.000 1.090 36 F CA 0.762 58.676 58.000 -0.142 0.000 1.323 36 F CB -1.054 37.803 39.000 -0.237 0.000 1.028 36 F HN -0.107 nan 8.300 nan 0.000 0.492 37 T N 0.012 114.585 114.554 0.031 0.000 2.665 37 T HA -0.263 4.089 4.350 0.003 0.000 0.268 37 T C 2.000 176.636 174.700 -0.106 0.000 1.035 37 T CA 1.752 63.822 62.100 -0.052 0.000 1.151 37 T CB -0.284 68.573 68.868 -0.017 0.000 0.862 37 T HN 0.178 nan 8.240 nan 0.000 0.438 38 K N 0.483 120.820 120.400 -0.105 0.000 2.074 38 K HA -0.006 4.315 4.320 0.003 0.000 0.209 38 K C 1.869 178.302 176.600 -0.278 0.000 1.048 38 K CA 1.180 57.370 56.287 -0.160 0.000 0.926 38 K CB -0.124 32.293 32.500 -0.138 0.000 0.713 38 K HN 0.242 nan 8.250 nan 0.000 0.444 39 M N 0.706 120.040 119.600 -0.443 0.000 2.633 39 M HA 0.092 4.574 4.480 0.003 0.000 0.226 39 M C -0.265 175.808 176.300 -0.379 0.000 1.137 39 M CA 0.612 55.577 55.300 -0.558 0.000 1.020 39 M CB -0.018 31.960 32.600 -1.037 0.000 1.675 39 M HN 0.153 nan 8.290 nan 0.000 0.500 40 R N -0.819 119.520 120.500 -0.268 0.000 3.919 40 R HA -0.134 4.208 4.340 0.003 0.000 0.412 40 R C -0.254 175.893 176.300 -0.255 0.000 1.102 40 R CA 0.490 56.483 56.100 -0.179 0.000 1.082 40 R CB -2.839 27.410 30.300 -0.084 0.000 1.671 40 R HN 0.386 nan 8.270 nan 0.000 0.540 41 I N 3.362 123.664 120.570 -0.447 0.000 2.337 41 I HA 0.175 4.347 4.170 0.003 0.000 0.291 41 I C -1.539 174.376 176.117 -0.338 0.000 1.046 41 I CA -1.842 59.051 61.300 -0.678 0.000 1.324 41 I CB 0.711 38.135 38.000 -0.960 0.000 1.409 41 I HN -0.206 nan 8.210 nan 0.000 0.494 42 P HA 0.095 nan 4.420 nan 0.000 0.279 42 P C -0.562 176.630 177.300 -0.181 0.000 1.282 42 P CA -0.700 62.285 63.100 -0.191 0.000 0.788 42 P CB 0.387 31.935 31.700 -0.253 0.000 1.139 43 N N -0.538 118.080 118.700 -0.137 0.000 2.219 43 N HA -0.050 4.692 4.740 0.003 0.000 0.263 43 N C -0.808 174.643 175.510 -0.099 0.000 1.269 43 N CA 0.516 53.504 53.050 -0.104 0.000 0.831 43 N CB -0.161 38.293 38.487 -0.056 0.000 1.059 43 N HN 0.017 nan 8.380 nan 0.000 0.475 44 V N 5.393 125.230 119.914 -0.128 0.000 2.427 44 V HA 0.084 4.206 4.120 0.003 0.000 0.268 44 V C 1.150 177.282 176.094 0.064 0.000 1.046 44 V CA -0.242 62.026 62.300 -0.054 0.000 0.970 44 V CB 0.209 31.937 31.823 -0.158 0.000 1.001 44 V HN 0.661 nan 8.190 nan 0.000 0.476 45 I N 2.153 122.778 120.570 0.092 0.000 4.018 45 I HA 0.415 4.587 4.170 0.003 0.000 0.337 45 I C 0.441 176.631 176.117 0.122 0.000 1.327 45 I CA 0.456 61.815 61.300 0.099 0.000 1.100 45 I CB -0.095 37.955 38.000 0.083 0.000 1.025 45 I HN 0.629 nan 8.210 nan 0.000 0.396 46 Q N 0.245 120.136 119.800 0.152 0.000 2.386 46 Q HA 0.582 4.924 4.340 0.003 0.000 0.274 46 Q C -1.510 174.604 176.000 0.191 0.000 1.011 46 Q CA -0.452 55.442 55.803 0.151 0.000 0.867 46 Q CB 2.194 31.010 28.738 0.130 0.000 1.409 46 Q HN 0.222 nan 8.270 nan 0.000 0.395 47 T N 3.117 117.772 114.554 0.168 0.000 2.841 47 T HA 0.531 4.882 4.350 0.003 0.000 0.285 47 T C -0.910 173.836 174.700 0.077 0.000 0.991 47 T CA -0.733 61.454 62.100 0.146 0.000 0.966 47 T CB 0.843 69.839 68.868 0.214 0.000 0.962 47 T HN 0.481 nan 8.240 nan 0.000 0.438 48 N N 2.102 120.842 118.700 0.067 0.000 2.525 48 N HA 0.672 5.414 4.740 0.003 0.000 0.288 48 N C -0.896 174.737 175.510 0.205 0.000 1.242 48 N CA -0.825 52.259 53.050 0.056 0.000 0.905 48 N CB 1.576 39.981 38.487 -0.136 0.000 1.258 48 N HN 0.528 nan 8.380 nan 0.000 0.551 49 M N 0.511 120.233 119.600 0.204 0.000 2.371 49 M HA 0.323 4.804 4.480 0.003 0.000 0.287 49 M C -1.526 174.948 176.300 0.290 0.000 1.149 49 M CA -0.461 54.988 55.300 0.249 0.000 0.929 49 M CB 1.654 34.330 32.600 0.127 0.000 1.683 49 M HN 0.716 nan 8.290 nan 0.000 0.470 50 S N 2.909 118.820 115.700 0.352 0.000 2.548 50 S HA 0.761 5.233 4.470 0.003 0.000 0.286 50 S C -1.270 173.479 174.600 0.249 0.000 1.098 50 S CA -0.712 57.673 58.200 0.308 0.000 0.930 50 S CB 2.162 65.619 63.200 0.428 0.000 1.070 50 S HN 0.601 nan 8.310 nan 0.000 0.480 51 F N 1.629 121.639 119.950 0.100 0.000 2.469 51 F HA 0.765 5.294 4.527 0.003 0.000 0.332 51 F C -0.621 175.230 175.800 0.085 0.000 1.103 51 F CA -0.218 57.822 58.000 0.066 0.000 0.979 51 F CB 1.904 40.925 39.000 0.035 0.000 1.137 51 F HN 0.697 nan 8.300 nan 0.000 0.463 52 S N 5.084 120.267 115.700 -0.862 0.000 2.571 52 S HA 0.488 4.960 4.470 0.003 0.000 0.284 52 S C -0.857 173.252 174.600 -0.818 0.000 1.128 52 S CA -1.007 56.847 58.200 -0.577 0.000 0.970 52 S CB 1.739 64.856 63.200 -0.140 0.000 1.039 52 S HN 0.855 nan 8.310 nan 0.000 0.485 53 R N 1.720 121.924 120.500 -0.494 0.000 2.679 53 R HA 0.333 4.675 4.340 0.003 0.000 0.269 53 R C -0.011 176.178 176.300 -0.186 0.000 1.076 53 R CA -0.643 55.288 56.100 -0.281 0.000 1.160 53 R CB 0.424 30.677 30.300 -0.079 0.000 1.054 53 R HN 0.518 nan 8.270 nan 0.000 0.507 54 K N 0.757 121.090 120.400 -0.112 0.000 2.550 54 K HA -0.025 4.297 4.320 0.003 0.000 0.280 54 K C 0.624 177.174 176.600 -0.084 0.000 0.987 54 K CA 1.532 57.772 56.287 -0.078 0.000 1.048 54 K CB -0.040 32.437 32.500 -0.039 0.000 0.879 54 K HN 0.882 nan 8.250 nan 0.000 0.491 55 G N 1.996 110.744 108.800 -0.087 0.000 2.241 55 G HA2 -0.263 3.699 3.960 0.003 0.000 0.244 55 G HA3 -0.263 3.699 3.960 0.003 0.000 0.244 55 G C 0.052 174.842 174.900 -0.183 0.000 0.998 55 G CA 0.023 45.060 45.100 -0.106 0.000 0.621 55 G HN 0.595 nan 8.290 nan 0.000 0.519 56 V N 1.301 121.097 119.914 -0.198 0.000 2.617 56 V HA 0.337 4.459 4.120 0.003 0.000 0.304 56 V C 0.867 176.706 176.094 -0.426 0.000 1.040 56 V CA 0.475 62.610 62.300 -0.275 0.000 1.149 56 V CB 1.513 33.196 31.823 -0.234 0.000 0.914 56 V HN 0.399 nan 8.190 nan 0.000 0.487 57 V N 7.135 126.713 119.914 -0.559 0.000 2.448 57 V HA 0.535 4.657 4.120 0.003 0.000 0.295 57 V C 0.077 175.740 176.094 -0.719 0.000 1.025 57 V CA -0.771 61.036 62.300 -0.821 0.000 0.859 57 V CB 1.738 32.943 31.823 -1.030 0.000 0.988 57 V HN 0.837 nan 8.190 nan 0.000 0.431 58 R N 2.842 122.798 120.500 -0.908 0.000 2.562 58 R HA 0.842 5.184 4.340 0.003 0.000 0.298 58 R C 0.199 176.115 176.300 -0.640 0.000 0.961 58 R CA -0.232 55.473 56.100 -0.658 0.000 0.881 58 R CB 2.155 32.078 30.300 -0.629 0.000 1.159 58 R HN 1.070 nan 8.270 nan 0.000 0.450 59 G N 1.474 109.891 108.800 -0.639 0.000 2.334 59 G HA2 -0.021 3.941 3.960 0.003 0.000 0.315 59 G HA3 -0.021 3.941 3.960 0.003 0.000 0.315 59 G C -1.617 172.985 174.900 -0.497 0.000 1.284 59 G CA -1.152 43.403 45.100 -0.908 0.000 0.985 59 G HN 0.353 nan 8.290 nan 0.000 0.504 60 L N 1.800 122.893 121.223 -0.217 0.000 2.262 60 L HA 0.498 4.839 4.340 0.003 0.000 0.288 60 L C -0.229 176.665 176.870 0.040 0.000 1.035 60 L CA -0.990 53.781 54.840 -0.115 0.000 0.820 60 L CB 1.175 43.287 42.059 0.089 0.000 1.204 60 L HN 0.473 nan 8.230 nan 0.000 0.424 61 H N 3.360 122.570 119.070 0.233 0.000 2.463 61 H HA 0.574 5.132 4.556 0.003 0.000 0.332 61 H C -0.882 174.679 175.328 0.388 0.000 1.127 61 H CA -0.532 55.649 56.048 0.221 0.000 1.238 61 H CB 1.652 31.509 29.762 0.159 0.000 1.478 61 H HN 0.500 nan 8.280 nan 0.000 0.499 62 Y N -1.132 119.357 120.300 0.315 0.000 2.609 62 Y HA 0.463 5.015 4.550 0.002 0.000 0.336 62 Y C -1.027 175.002 175.900 0.215 0.000 1.129 62 Y CA -1.148 57.131 58.100 0.298 0.000 1.040 62 Y CB 1.263 39.959 38.460 0.392 0.000 1.310 62 Y HN 0.397 nan 8.280 nan 0.000 0.460 63 Q N 2.563 122.548 119.800 0.308 0.000 2.282 63 Q HA 0.495 4.837 4.340 0.003 0.000 0.260 63 Q C -0.825 175.275 176.000 0.165 0.000 0.964 63 Q CA -1.290 54.606 55.803 0.154 0.000 0.880 63 Q CB 2.344 31.169 28.738 0.146 0.000 1.286 63 Q HN 0.834 nan 8.270 nan 0.000 0.445 64 R N 0.689 121.182 120.500 -0.012 0.000 2.539 64 R HA 0.311 4.653 4.340 0.003 0.000 0.275 64 R C -0.209 176.098 176.300 0.011 0.000 1.077 64 R CA -0.626 55.350 56.100 -0.206 0.000 1.097 64 R CB 0.076 30.267 30.300 -0.182 0.000 1.018 64 R HN 0.297 nan 8.270 nan 0.000 0.483 65 T N 3.536 118.085 114.554 -0.009 0.000 2.897 65 T HA -0.018 4.334 4.350 0.003 0.000 0.304 65 T C -1.417 173.346 174.700 0.106 0.000 1.051 65 T CA -0.264 61.892 62.100 0.092 0.000 1.132 65 T CB 0.314 69.244 68.868 0.103 0.000 1.066 65 T HN 0.601 nan 8.240 nan 0.000 0.518 66 P HA 0.207 nan 4.420 nan 0.000 0.253 66 P C 0.070 177.336 177.300 -0.056 0.000 1.459 66 P CA 0.067 63.178 63.100 0.018 0.000 0.908 66 P CB 0.383 32.091 31.700 0.013 0.000 1.470 67 K N 1.079 121.396 120.400 -0.138 0.000 2.861 67 K HA 0.121 4.443 4.320 0.003 0.000 0.210 67 K C 0.769 177.391 176.600 0.036 0.000 1.112 67 K CA -0.102 56.096 56.287 -0.150 0.000 1.076 67 K CB 0.674 32.900 32.500 -0.458 0.000 0.853 67 K HN 0.351 nan 8.250 nan 0.000 0.463 68 E N 1.018 121.297 120.200 0.131 0.000 2.390 68 E HA 0.050 4.402 4.350 0.003 0.000 0.261 68 E C -0.723 175.969 176.600 0.152 0.000 1.076 68 E CA 0.138 56.673 56.400 0.226 0.000 0.905 68 E CB 0.937 30.827 29.700 0.316 0.000 0.984 68 E HN 0.089 nan 8.360 nan 0.000 0.427 69 Q N 0.705 120.595 119.800 0.151 0.000 2.347 69 Q HA 0.568 4.910 4.340 0.003 0.000 0.271 69 Q C -0.382 175.643 176.000 0.041 0.000 1.064 69 Q CA -0.919 54.967 55.803 0.138 0.000 0.800 69 Q CB 2.374 31.228 28.738 0.194 0.000 1.304 69 Q HN 0.756 nan 8.270 nan 0.000 0.438 70 G N 1.724 110.594 108.800 0.116 0.000 2.451 70 G HA2 0.616 4.577 3.960 0.003 0.000 0.303 70 G HA3 0.616 4.577 3.960 0.003 0.000 0.303 70 G C -0.854 174.189 174.900 0.239 0.000 1.166 70 G CA -0.375 44.774 45.100 0.083 0.000 0.884 70 G HN 0.395 nan 8.290 nan 0.000 0.514 71 K N 0.260 120.713 120.400 0.088 0.000 2.513 71 K HA 0.404 4.726 4.320 0.003 0.000 0.251 71 K C -1.282 175.502 176.600 0.307 0.000 0.939 71 K CA -0.543 55.870 56.287 0.211 0.000 0.793 71 K CB 2.725 35.269 32.500 0.073 0.000 1.241 71 K HN 0.332 nan 8.250 nan 0.000 0.431 72 I N 4.081 124.900 120.570 0.416 0.000 2.355 72 I HA 0.310 4.482 4.170 0.003 0.000 0.288 72 I C -0.507 175.819 176.117 0.348 0.000 0.999 72 I CA -0.778 60.785 61.300 0.439 0.000 1.163 72 I CB 0.928 39.228 38.000 0.500 0.000 1.316 72 I HN 0.326 nan 8.210 nan 0.000 0.454 73 I N 6.637 127.326 120.570 0.200 0.000 2.359 73 I HA 0.413 4.584 4.170 0.003 0.000 0.294 73 I C -0.624 175.623 176.117 0.218 0.000 0.987 73 I CA -0.563 60.770 61.300 0.055 0.000 1.225 73 I CB 1.222 39.153 38.000 -0.115 0.000 1.366 73 I HN 0.366 nan 8.210 nan 0.000 0.466 74 F N 6.428 126.344 119.950 -0.057 0.000 2.578 74 F HA 0.589 5.118 4.527 0.003 0.000 0.311 74 F C -0.983 174.774 175.800 -0.071 0.000 1.094 74 F CA -1.048 56.976 58.000 0.041 0.000 0.923 74 F CB 1.892 41.028 39.000 0.226 0.000 1.230 74 F HN 0.026 nan 8.300 nan 0.000 0.450 75 V N 7.988 127.532 119.914 -0.616 0.000 2.320 75 V HA 0.282 4.404 4.120 0.003 0.000 0.268 75 V C -1.917 173.811 176.094 -0.610 0.000 1.021 75 V CA -0.978 61.005 62.300 -0.528 0.000 0.813 75 V CB 1.004 32.636 31.823 -0.320 0.000 1.054 75 V HN 0.662 nan 8.190 nan 0.000 0.444 76 P HA -0.008 nan 4.420 nan 0.000 0.233 76 P C 0.378 177.629 177.300 -0.083 0.000 1.167 76 P CA 0.816 63.734 63.100 -0.302 0.000 0.770 76 P CB 0.737 32.339 31.700 -0.164 0.000 0.837 77 K N 0.228 120.565 120.400 -0.105 0.000 2.535 77 K HA 0.485 4.807 4.320 0.003 0.000 0.250 77 K C 0.149 176.715 176.600 -0.057 0.000 0.948 77 K CA 0.167 56.436 56.287 -0.030 0.000 0.796 77 K CB 2.030 34.552 32.500 0.036 0.000 1.216 77 K HN 0.220 nan 8.250 nan 0.000 0.432 78 G N 3.241 112.010 108.800 -0.051 0.000 2.484 78 G HA2 -0.201 3.761 3.960 0.003 0.000 0.225 78 G HA3 -0.201 3.761 3.960 0.003 0.000 0.225 78 G C -1.210 173.631 174.900 -0.098 0.000 1.250 78 G CA -0.117 44.948 45.100 -0.059 0.000 0.926 78 G HN 0.755 nan 8.290 nan 0.000 0.581 79 R N -0.148 120.296 120.500 -0.094 0.000 2.572 79 R HA 0.559 4.901 4.340 0.003 0.000 0.273 79 R C -0.556 175.708 176.300 -0.061 0.000 1.168 79 R CA -0.322 55.728 56.100 -0.083 0.000 1.021 79 R CB 0.602 30.867 30.300 -0.058 0.000 1.249 79 R HN 1.422 nan 8.270 nan 0.000 0.423 80 I N 1.080 121.612 120.570 -0.063 0.000 2.892 80 I HA 0.525 4.696 4.170 0.003 0.000 0.306 80 I C -1.367 174.796 176.117 0.077 0.000 1.078 80 I CA -1.219 60.080 61.300 -0.002 0.000 1.032 80 I CB 2.276 40.196 38.000 -0.132 0.000 1.229 80 I HN 0.469 nan 8.210 nan 0.000 0.435 81 L N 3.809 125.140 121.223 0.180 0.000 2.277 81 L HA 0.452 4.794 4.340 0.003 0.000 0.284 81 L C -1.096 175.974 176.870 0.333 0.000 1.028 81 L CA 0.027 55.004 54.840 0.229 0.000 0.835 81 L CB 0.868 43.081 42.059 0.256 0.000 1.215 81 L HN 0.778 nan 8.230 nan 0.000 0.425 82 D N 2.953 123.512 120.400 0.265 0.000 2.210 82 D HA 0.501 5.143 4.640 0.003 0.000 0.249 82 D C -0.869 175.608 176.300 0.295 0.000 1.062 82 D CA -0.049 54.148 54.000 0.328 0.000 0.891 82 D CB 1.856 42.813 40.800 0.262 0.000 1.186 82 D HN 0.216 nan 8.370 nan 0.000 0.432 83 V N 1.640 121.749 119.914 0.326 0.000 2.789 83 V HA 0.824 4.946 4.120 0.003 0.000 0.311 83 V C -0.506 175.750 176.094 0.270 0.000 1.073 83 V CA -1.012 61.426 62.300 0.230 0.000 0.921 83 V CB 1.672 33.558 31.823 0.106 0.000 1.009 83 V HN 0.716 nan 8.190 nan 0.000 0.426 84 A N 3.218 126.170 122.820 0.221 0.000 2.353 84 A HA 0.824 5.146 4.320 0.003 0.000 0.299 84 A C -0.900 176.869 177.584 0.308 0.000 1.089 84 A CA -0.599 51.573 52.037 0.224 0.000 0.736 84 A CB 1.743 20.749 19.000 0.011 0.000 1.195 84 A HN 1.440 nan 8.150 nan 0.000 0.447 85 V N 1.927 122.029 119.914 0.313 0.000 2.459 85 V HA 0.516 4.638 4.120 0.003 0.000 0.295 85 V C -0.487 175.675 176.094 0.114 0.000 1.029 85 V CA -0.645 61.805 62.300 0.251 0.000 0.874 85 V CB 1.549 33.446 31.823 0.125 0.000 0.985 85 V HN 0.848 nan 8.190 nan 0.000 0.438 86 D N 4.080 124.465 120.400 -0.025 0.000 2.434 86 D HA 0.105 4.746 4.640 0.003 0.000 0.252 86 D C 0.124 176.144 176.300 -0.466 0.000 1.185 86 D CA 0.624 54.298 54.000 -0.542 0.000 0.886 86 D CB 1.634 42.241 40.800 -0.321 0.000 1.148 86 D HN 0.459 nan 8.370 nan 0.000 0.483 87 V N 5.624 125.262 119.914 -0.459 0.000 2.991 87 V HA 0.147 4.269 4.120 0.003 0.000 0.355 87 V C 0.278 176.444 176.094 0.119 0.000 1.384 87 V CA -0.212 61.962 62.300 -0.209 0.000 1.171 87 V CB -0.178 31.391 31.823 -0.422 0.000 1.190 87 V HN 0.406 nan 8.190 nan 0.000 0.540 88 R N 0.789 121.323 120.500 0.057 0.000 2.198 88 R HA 0.349 4.691 4.340 0.003 0.000 0.339 88 R C 1.200 177.541 176.300 0.068 0.000 1.020 88 R CA -0.519 55.608 56.100 0.044 0.000 0.864 88 R CB 1.087 31.299 30.300 -0.147 0.000 1.105 88 R HN -0.059 nan 8.270 nan 0.000 0.463 89 K N 1.531 121.836 120.400 -0.158 0.000 2.020 89 K HA -0.163 4.159 4.320 0.003 0.000 0.212 89 K C 1.497 177.882 176.600 -0.358 0.000 1.050 89 K CA 2.371 58.312 56.287 -0.578 0.000 0.929 89 K CB -0.174 32.086 32.500 -0.400 0.000 0.714 89 K HN 0.605 nan 8.250 nan 0.000 0.443 90 S N -0.188 115.412 115.700 -0.165 0.000 2.515 90 S HA -0.005 4.467 4.470 0.003 0.000 0.231 90 S C 1.131 175.699 174.600 -0.053 0.000 0.987 90 S CA 0.149 58.289 58.200 -0.100 0.000 0.936 90 S CB -0.141 63.021 63.200 -0.063 0.000 0.766 90 S HN 0.194 nan 8.310 nan 0.000 0.528 91 S N 3.436 119.117 115.700 -0.030 0.000 2.537 91 S HA 0.174 4.646 4.470 0.003 0.000 0.286 91 S C -1.124 173.499 174.600 0.038 0.000 1.299 91 S CA -1.300 56.901 58.200 0.002 0.000 1.067 91 S CB 0.711 63.902 63.200 -0.014 0.000 0.864 91 S HN 0.194 nan 8.310 nan 0.000 0.494 92 P HA -0.050 nan 4.420 nan 0.000 0.221 92 P C 0.841 178.172 177.300 0.052 0.000 1.145 92 P CA 1.098 64.218 63.100 0.033 0.000 0.795 92 P CB -0.411 31.300 31.700 0.018 0.000 0.775 93 T N -4.900 109.684 114.554 0.050 0.000 3.186 93 T HA 0.164 4.516 4.350 0.003 0.000 0.257 93 T C 0.222 174.950 174.700 0.048 0.000 1.029 93 T CA -0.788 61.337 62.100 0.042 0.000 0.916 93 T CB -1.198 67.689 68.868 0.031 0.000 1.041 93 T HN -0.154 nan 8.240 nan 0.000 0.562 94 F N 2.928 122.839 119.950 -0.065 0.000 2.604 94 F HA 0.359 4.888 4.527 0.003 0.000 0.393 94 F C 1.497 177.281 175.800 -0.026 0.000 1.043 94 F CA 1.185 59.137 58.000 -0.081 0.000 1.227 94 F CB -0.254 38.703 39.000 -0.073 0.000 1.016 94 F HN 0.450 nan 8.300 nan 0.000 0.556 95 G N 3.411 111.725 108.800 -0.810 0.000 2.234 95 G HA2 -0.269 3.693 3.960 0.003 0.000 0.260 95 G HA3 -0.269 3.693 3.960 0.003 0.000 0.260 95 G C 0.386 175.288 174.900 0.003 0.000 0.987 95 G CA 0.216 45.024 45.100 -0.486 0.000 0.625 95 G HN 0.609 nan 8.290 nan 0.000 0.532 96 K N 0.242 120.630 120.400 -0.020 0.000 2.126 96 K HA 0.658 4.980 4.320 0.003 0.000 0.257 96 K C 0.065 176.732 176.600 0.111 0.000 1.007 96 K CA -0.349 55.939 56.287 0.001 0.000 0.928 96 K CB 0.756 33.224 32.500 -0.053 0.000 1.013 96 K HN 0.740 nan 8.250 nan 0.000 0.473 97 Y N -3.305 117.028 120.300 0.054 0.000 2.588 97 Y HA 0.635 5.187 4.550 0.003 0.000 0.343 97 Y C -0.911 175.009 175.900 0.033 0.000 1.065 97 Y CA -1.433 56.709 58.100 0.069 0.000 1.038 97 Y CB 0.860 39.359 38.460 0.065 0.000 1.297 97 Y HN 0.076 nan 8.280 nan 0.000 0.467 98 V N 2.427 122.479 119.914 0.232 0.000 2.513 98 V HA 0.494 4.616 4.120 0.003 0.000 0.299 98 V C -0.631 175.599 176.094 0.227 0.000 1.035 98 V CA -1.098 61.286 62.300 0.140 0.000 0.889 98 V CB 1.649 33.494 31.823 0.036 0.000 0.988 98 V HN 0.748 nan 8.190 nan 0.000 0.440 99 K N 2.960 123.475 120.400 0.192 0.000 2.292 99 K HA 0.856 5.178 4.320 0.003 0.000 0.257 99 K C -0.743 175.927 176.600 0.116 0.000 0.940 99 K CA -0.419 55.961 56.287 0.154 0.000 0.811 99 K CB 2.222 34.805 32.500 0.138 0.000 1.120 99 K HN 0.830 nan 8.250 nan 0.000 0.428 100 A N 2.448 125.342 122.820 0.124 0.000 2.427 100 A HA 0.269 4.591 4.320 0.003 0.000 0.298 100 A C -1.176 176.483 177.584 0.125 0.000 1.036 100 A CA -0.668 51.438 52.037 0.116 0.000 0.701 100 A CB 1.205 20.269 19.000 0.106 0.000 1.250 100 A HN 0.796 nan 8.150 nan 0.000 0.412 101 E N 2.564 122.833 120.200 0.115 0.000 2.129 101 E HA 0.431 4.783 4.350 0.003 0.000 0.283 101 E C -1.157 175.498 176.600 0.091 0.000 1.080 101 E CA -0.121 56.332 56.400 0.089 0.000 0.867 101 E CB 0.306 30.041 29.700 0.058 0.000 1.056 101 E HN 0.578 nan 8.360 nan 0.000 0.404 102 L N 5.297 126.551 121.223 0.052 0.000 2.296 102 L HA 0.475 4.816 4.340 0.003 0.000 0.286 102 L C -0.263 176.558 176.870 -0.082 0.000 1.023 102 L CA -0.857 53.996 54.840 0.023 0.000 0.812 102 L CB 1.113 43.195 42.059 0.038 0.000 1.223 102 L HN 0.607 nan 8.230 nan 0.000 0.421 103 N N -0.041 118.572 118.700 -0.146 0.000 2.934 103 N HA 0.156 4.898 4.740 0.003 0.000 0.253 103 N C -0.057 175.277 175.510 -0.294 0.000 1.466 103 N CA -0.936 51.993 53.050 -0.200 0.000 0.858 103 N CB 0.770 39.154 38.487 -0.171 0.000 1.459 103 N HN 0.570 nan 8.380 nan 0.000 0.532 104 E N -1.148 118.883 120.200 -0.282 0.000 2.427 104 E HA -0.104 4.248 4.350 0.003 0.000 0.196 104 E C 0.823 177.032 176.600 -0.652 0.000 1.028 104 E CA 0.640 56.833 56.400 -0.346 0.000 0.864 104 E CB 0.073 29.694 29.700 -0.132 0.000 0.813 104 E HN 0.753 nan 8.360 nan 0.000 0.514 105 E N 1.725 121.630 120.200 -0.491 0.000 2.051 105 E HA -0.167 4.185 4.350 0.003 0.000 0.189 105 E C 1.786 178.017 176.600 -0.614 0.000 0.979 105 E CA 1.405 57.517 56.400 -0.480 0.000 0.803 105 E CB 0.052 29.582 29.700 -0.283 0.000 0.761 105 E HN 0.390 nan 8.360 nan 0.000 0.451 106 N N -0.566 117.777 118.700 -0.595 0.000 2.416 106 N HA -0.131 4.611 4.740 0.003 0.000 0.177 106 N C -0.136 175.077 175.510 -0.494 0.000 1.036 106 N CA 1.305 53.919 53.050 -0.726 0.000 0.901 106 N CB -0.451 37.300 38.487 -1.227 0.000 0.976 106 N HN 0.305 nan 8.380 nan 0.000 0.444 107 H N -2.394 116.565 119.070 -0.186 0.000 2.921 107 H HA -0.199 4.359 4.556 0.003 0.000 0.281 107 H C -0.664 174.876 175.328 0.354 0.000 1.165 107 H CA 0.732 56.850 56.048 0.117 0.000 1.151 107 H CB -1.989 27.857 29.762 0.141 0.000 1.311 107 H HN 0.200 nan 8.280 nan 0.000 0.361 108 Y N 0.404 120.831 120.300 0.211 0.000 2.457 108 Y HA 0.259 4.810 4.550 0.003 0.000 0.341 108 Y C 1.067 177.124 175.900 0.262 0.000 1.240 108 Y CA -0.156 58.052 58.100 0.179 0.000 1.437 108 Y CB 0.371 38.881 38.460 0.084 0.000 1.328 108 Y HN 0.123 nan 8.280 nan 0.000 0.588 109 M N 2.840 122.663 119.600 0.371 0.000 2.591 109 M HA 0.427 4.909 4.480 0.003 0.000 0.306 109 M C -1.527 174.888 176.300 0.191 0.000 1.190 109 M CA -1.061 54.429 55.300 0.316 0.000 0.889 109 M CB 2.395 35.172 32.600 0.295 0.000 1.728 109 M HN 0.377 nan 8.290 nan 0.000 0.458 110 L N 2.727 124.061 121.223 0.185 0.000 2.298 110 L HA 0.437 4.779 4.340 0.003 0.000 0.284 110 L C -1.356 175.619 176.870 0.175 0.000 1.013 110 L CA -0.000 54.916 54.840 0.127 0.000 0.824 110 L CB 1.087 43.193 42.059 0.078 0.000 1.221 110 L HN 0.732 nan 8.230 nan 0.000 0.418 111 W N 8.166 129.454 121.300 -0.020 0.000 2.335 111 W HA 0.461 5.123 4.660 0.004 0.000 0.306 111 W C -1.419 175.048 176.519 -0.087 0.000 1.216 111 W CA -0.733 56.596 57.345 -0.026 0.000 1.237 111 W CB 0.919 30.358 29.460 -0.035 0.000 1.243 111 W HN 0.394 nan 8.180 nan 0.000 0.493 112 I N 10.037 130.133 120.570 -0.790 0.000 2.420 112 I HA 0.204 4.375 4.170 0.003 0.000 0.282 112 I C -1.833 173.469 176.117 -1.358 0.000 1.019 112 I CA -2.280 58.461 61.300 -0.932 0.000 1.130 112 I CB 1.686 39.428 38.000 -0.430 0.000 1.262 112 I HN 0.143 nan 8.210 nan 0.000 0.454 113 P HA 0.270 nan 4.420 nan 0.000 0.274 113 P C -2.610 174.488 177.300 -0.337 0.000 1.256 113 P CA -1.755 60.789 63.100 -0.926 0.000 0.795 113 P CB -0.391 31.115 31.700 -0.324 0.000 1.038 114 P HA 0.039 nan 4.420 nan 0.000 0.264 114 P C 0.965 177.996 177.300 -0.449 0.000 1.179 114 P CA 1.611 64.532 63.100 -0.299 0.000 0.763 114 P CB -0.305 31.206 31.700 -0.317 0.000 0.806 115 G N 0.348 108.534 108.800 -1.024 0.000 2.184 115 G HA2 -0.175 3.787 3.960 0.003 0.000 0.206 115 G HA3 -0.175 3.787 3.960 0.003 0.000 0.206 115 G C -0.289 174.005 174.900 -1.009 0.000 0.995 115 G CA -0.633 43.590 45.100 -1.463 0.000 0.651 115 G HN 0.383 nan 8.290 nan 0.000 0.511 116 F N 1.058 120.769 119.950 -0.399 0.000 2.561 116 F HA 0.801 5.329 4.527 0.002 0.000 0.321 116 F C 0.509 176.292 175.800 -0.028 0.000 1.065 116 F CA -0.522 57.364 58.000 -0.191 0.000 0.934 116 F CB 2.136 41.047 39.000 -0.149 0.000 1.215 116 F HN 0.270 nan 8.300 nan 0.000 0.471 117 A N 1.749 124.666 122.820 0.162 0.000 2.301 117 A HA 0.360 4.682 4.320 0.003 0.000 0.298 117 A C -0.965 176.821 177.584 0.336 0.000 1.185 117 A CA -0.329 51.889 52.037 0.301 0.000 0.830 117 A CB 0.119 19.246 19.000 0.212 0.000 1.112 117 A HN 0.861 nan 8.150 nan 0.000 0.508 118 H N 1.778 121.014 119.070 0.277 0.000 2.459 118 H HA 0.636 5.194 4.556 0.004 0.000 0.332 118 H C -0.074 175.380 175.328 0.210 0.000 1.094 118 H CA 0.187 56.384 56.048 0.248 0.000 1.224 118 H CB 1.559 31.484 29.762 0.272 0.000 1.449 118 H HN 0.824 nan 8.280 nan 0.000 0.484 119 G N 3.433 112.008 108.800 -0.376 0.000 2.695 119 G HA2 0.506 4.468 3.960 0.003 0.000 0.290 119 G HA3 0.506 4.468 3.960 0.003 0.000 0.290 119 G C -1.895 172.934 174.900 -0.119 0.000 1.410 119 G CA -0.763 44.118 45.100 -0.365 0.000 0.844 119 G HN 0.601 nan 8.290 nan 0.000 0.478 120 F N -1.903 117.911 119.950 -0.226 0.000 2.713 120 F HA 0.798 5.327 4.527 0.004 0.000 0.311 120 F C -1.065 174.475 175.800 -0.433 0.000 1.141 120 F CA -1.298 56.635 58.000 -0.112 0.000 0.939 120 F CB 2.019 40.998 39.000 -0.035 0.000 1.325 120 F HN 0.602 nan 8.300 nan 0.000 0.453 121 Q N 2.042 121.794 119.800 -0.081 0.000 2.331 121 Q HA 0.743 5.084 4.340 0.003 0.000 0.267 121 Q C -0.918 175.167 176.000 0.142 0.000 1.006 121 Q CA -1.120 54.569 55.803 -0.189 0.000 0.818 121 Q CB 2.057 30.693 28.738 -0.170 0.000 1.276 121 Q HN 1.106 nan 8.270 nan 0.000 0.450 122 A N 5.018 127.902 122.820 0.106 0.000 2.491 122 A HA 0.168 4.490 4.320 0.003 0.000 0.261 122 A C 0.463 178.048 177.584 0.002 0.000 1.101 122 A CA -0.029 52.045 52.037 0.062 0.000 0.772 122 A CB 0.024 19.018 19.000 -0.010 0.000 1.043 122 A HN 1.006 nan 8.150 nan 0.000 0.501 123 L N 0.863 122.093 121.223 0.011 0.000 2.446 123 L HA 0.163 4.505 4.340 0.003 0.000 0.219 123 L C 0.563 177.427 176.870 -0.010 0.000 1.116 123 L CA 0.613 55.459 54.840 0.010 0.000 0.844 123 L CB -0.154 41.919 42.059 0.023 0.000 0.970 123 L HN 0.629 nan 8.230 nan 0.000 0.457 124 E N -0.956 119.228 120.200 -0.026 0.000 2.458 124 E HA 0.219 4.571 4.350 0.003 0.000 0.278 124 E C -1.299 175.265 176.600 -0.060 0.000 1.004 124 E CA -0.794 55.589 56.400 -0.029 0.000 0.823 124 E CB 1.181 30.870 29.700 -0.019 0.000 1.396 124 E HN -0.184 nan 8.360 nan 0.000 0.463 125 D N 0.867 121.239 120.400 -0.047 0.000 2.531 125 D HA 0.168 4.810 4.640 0.003 0.000 0.239 125 D C -0.664 175.574 176.300 -0.103 0.000 1.144 125 D CA 0.940 54.877 54.000 -0.106 0.000 0.869 125 D CB 0.341 41.215 40.800 0.125 0.000 1.160 125 D HN 0.113 nan 8.370 nan 0.000 0.484 126 S N 1.441 116.972 115.700 -0.281 0.000 2.541 126 S HA 0.522 4.994 4.470 0.003 0.000 0.280 126 S C -0.046 174.493 174.600 -0.102 0.000 1.112 126 S CA -0.753 57.358 58.200 -0.148 0.000 0.925 126 S CB 1.297 64.396 63.200 -0.169 0.000 1.067 126 S HN 0.259 nan 8.310 nan 0.000 0.479 127 I N 2.520 123.095 120.570 0.009 0.000 2.315 127 I HA 0.406 4.578 4.170 0.003 0.000 0.291 127 I C -0.777 175.248 176.117 -0.154 0.000 1.006 127 I CA -0.598 60.718 61.300 0.027 0.000 1.265 127 I CB 1.208 39.259 38.000 0.085 0.000 1.387 127 I HN 0.226 nan 8.210 nan 0.000 0.475 128 V N 7.292 127.086 119.914 -0.200 0.000 2.495 128 V HA 0.436 4.558 4.120 0.003 0.000 0.298 128 V C 0.085 175.971 176.094 -0.347 0.000 1.031 128 V CA -0.644 61.400 62.300 -0.428 0.000 0.871 128 V CB 2.056 33.411 31.823 -0.780 0.000 0.988 128 V HN 0.415 nan 8.190 nan 0.000 0.432 129 I N 4.865 125.238 120.570 -0.328 0.000 2.359 129 I HA 0.427 4.599 4.170 0.003 0.000 0.294 129 I C -1.026 174.871 176.117 -0.366 0.000 0.987 129 I CA -0.534 60.613 61.300 -0.255 0.000 1.225 129 I CB 1.410 39.285 38.000 -0.210 0.000 1.366 129 I HN 0.542 nan 8.210 nan 0.000 0.466 130 Y N 5.380 125.527 120.300 -0.254 0.000 2.345 130 Y HA 0.448 5.000 4.550 0.002 0.000 0.331 130 Y C -0.378 175.395 175.900 -0.211 0.000 0.959 130 Y CA -1.102 56.911 58.100 -0.145 0.000 1.204 130 Y CB 0.724 39.188 38.460 0.007 0.000 1.135 130 Y HN 0.242 nan 8.280 nan 0.000 0.477 131 F N 4.154 124.258 119.950 0.256 0.000 2.424 131 F HA 0.477 5.006 4.527 0.003 0.000 0.356 131 F C 0.122 176.023 175.800 0.168 0.000 1.110 131 F CA -0.790 57.311 58.000 0.169 0.000 1.161 131 F CB 0.458 39.493 39.000 0.058 0.000 1.115 131 F HN 0.280 nan 8.300 nan 0.000 0.507 132 I N 2.870 123.629 120.570 0.314 0.000 2.377 132 I HA 0.410 4.582 4.170 0.003 0.000 0.293 132 I C 0.197 176.460 176.117 0.243 0.000 0.987 132 I CA -0.433 61.027 61.300 0.266 0.000 1.185 132 I CB 1.928 40.054 38.000 0.209 0.000 1.341 132 I HN 0.664 nan 8.210 nan 0.000 0.455 133 T N 0.012 114.753 114.554 0.312 0.000 2.940 133 T HA 0.605 4.957 4.350 0.003 0.000 0.288 133 T C 0.344 175.291 174.700 0.411 0.000 1.045 133 T CA -0.155 62.132 62.100 0.311 0.000 1.018 133 T CB 1.723 70.835 68.868 0.408 0.000 1.151 133 T HN 0.856 nan 8.240 nan 0.000 0.529 134 H N 0.337 119.488 119.070 0.136 0.000 4.803 134 H HA -0.183 4.375 4.556 0.003 0.000 0.060 134 H C -0.201 175.184 175.328 0.094 0.000 0.602 134 H CA 2.238 58.358 56.048 0.120 0.000 0.950 134 H CB -1.569 28.283 29.762 0.149 0.000 0.516 134 H HN 0.818 nan 8.280 nan 0.000 0.809 135 N N 0.920 119.769 118.700 0.248 0.000 2.235 135 N HA 0.375 5.117 4.740 0.003 0.000 0.293 135 N C -1.334 174.259 175.510 0.138 0.000 1.083 135 N CA -0.692 52.446 53.050 0.147 0.000 0.801 135 N CB 2.710 41.258 38.487 0.102 0.000 1.559 135 N HN 0.310 nan 8.380 nan 0.000 0.472 136 E N 0.335 120.601 120.200 0.110 0.000 2.391 136 E HA -0.004 4.348 4.350 0.003 0.000 0.255 136 E C -0.614 176.075 176.600 0.148 0.000 1.187 136 E CA -0.328 56.151 56.400 0.132 0.000 0.941 136 E CB 0.488 30.258 29.700 0.116 0.000 1.010 136 E HN 0.449 nan 8.360 nan 0.000 0.458 137 Y N 1.340 121.659 120.300 0.031 0.000 2.996 137 Y HA -0.147 4.405 4.550 0.003 0.000 0.347 137 Y C -0.278 175.632 175.900 0.016 0.000 1.276 137 Y CA 0.585 58.694 58.100 0.015 0.000 1.601 137 Y CB 0.228 38.688 38.460 0.000 0.000 1.193 137 Y HN 0.198 nan 8.280 nan 0.000 0.582 138 S N 8.188 123.689 115.700 -0.332 0.000 2.721 138 S HA 0.383 4.854 4.470 0.003 0.000 0.264 138 S C -1.875 172.512 174.600 -0.355 0.000 1.161 138 S CA -1.319 56.677 58.200 -0.339 0.000 1.113 138 S CB 1.106 64.232 63.200 -0.123 0.000 1.079 138 S HN 0.526 nan 8.310 nan 0.000 0.479 139 P HA -0.090 nan 4.420 nan 0.000 0.216 139 P C -1.507 175.697 177.300 -0.159 0.000 1.157 139 P CA 1.341 64.242 63.100 -0.331 0.000 0.880 139 P CB -0.670 30.863 31.700 -0.278 0.000 0.791 140 P HA -0.112 nan 4.420 nan 0.000 0.230 140 P C 0.582 177.709 177.300 -0.288 0.000 1.158 140 P CA 1.521 64.520 63.100 -0.169 0.000 0.769 140 P CB -0.376 31.226 31.700 -0.162 0.000 0.807 141 H N -1.200 117.791 119.070 -0.132 0.000 2.652 141 H HA 0.223 4.780 4.556 0.003 0.000 0.274 141 H C 0.400 175.643 175.328 -0.141 0.000 1.021 141 H CA -0.235 55.743 56.048 -0.117 0.000 1.187 141 H CB 0.045 29.756 29.762 -0.084 0.000 1.505 141 H HN 0.212 nan 8.280 nan 0.000 0.530 142 E N 2.103 122.262 120.200 -0.069 0.000 2.366 142 E HA 0.152 4.503 4.350 0.003 0.000 0.266 142 E C 0.115 176.585 176.600 -0.215 0.000 1.015 142 E CA 0.096 56.423 56.400 -0.123 0.000 0.906 142 E CB 0.891 30.530 29.700 -0.102 0.000 0.979 142 E HN 0.196 nan 8.360 nan 0.000 0.443 143 R N 1.155 121.420 120.500 -0.391 0.000 2.869 143 R HA 0.635 4.977 4.340 0.003 0.000 0.263 143 R C -0.726 175.218 176.300 -0.593 0.000 1.066 143 R CA -0.684 55.093 56.100 -0.538 0.000 0.960 143 R CB 1.503 31.348 30.300 -0.758 0.000 1.221 143 R HN 0.824 nan 8.270 nan 0.000 0.474 144 c N -0.965 117.441 118.600 -0.323 0.000 3.284 144 c HA 0.639 5.211 4.570 0.003 0.000 0.338 144 c C -0.884 173.317 174.090 0.186 0.000 1.237 144 c CA -1.055 55.297 56.329 0.039 0.000 1.276 144 c CB 0.839 43.463 42.510 0.190 0.000 1.601 144 c HN 0.597 nan 8.230 nan 0.000 0.494 145 I N 2.140 122.858 120.570 0.247 0.000 2.525 145 I HA 0.466 4.638 4.170 0.003 0.000 0.301 145 I C 0.942 177.119 176.117 0.099 0.000 0.992 145 I CA 0.180 61.557 61.300 0.129 0.000 1.162 145 I CB 1.702 39.715 38.000 0.022 0.000 1.332 145 I HN 1.002 nan 8.210 nan 0.000 0.458 146 S N 3.545 119.285 115.700 0.067 0.000 2.552 146 S HA -0.052 4.420 4.470 0.003 0.000 0.289 146 S C 1.264 175.900 174.600 0.061 0.000 1.304 146 S CA -0.025 58.212 58.200 0.061 0.000 1.063 146 S CB 0.082 63.259 63.200 -0.040 0.000 0.848 146 S HN 0.489 nan 8.310 nan 0.000 0.499 147 Y N 3.531 123.909 120.300 0.129 0.000 2.298 147 Y HA -0.085 4.465 4.550 0.001 0.000 0.287 147 Y C 2.124 178.249 175.900 0.375 0.000 1.164 147 Y CA 1.361 59.623 58.100 0.271 0.000 1.229 147 Y CB -1.332 37.197 38.460 0.115 0.000 0.977 147 Y HN 0.660 nan 8.280 nan 0.000 0.538 148 S N -1.431 113.722 115.700 -0.911 0.000 2.489 148 S HA -0.205 4.267 4.470 0.003 0.000 0.228 148 S C 1.734 176.183 174.600 -0.252 0.000 0.995 148 S CA 0.441 58.235 58.200 -0.676 0.000 0.934 148 S CB -1.192 61.563 63.200 -0.741 0.000 0.771 148 S HN 0.595 nan 8.310 nan 0.000 0.522 149 Y N 2.132 122.274 120.300 -0.263 0.000 2.241 149 Y HA 0.072 4.624 4.550 0.003 0.000 0.286 149 Y C 0.651 176.357 175.900 -0.323 0.000 1.166 149 Y CA 0.672 58.639 58.100 -0.221 0.000 1.203 149 Y CB -0.043 38.315 38.460 -0.169 0.000 0.977 149 Y HN 0.213 nan 8.280 nan 0.000 0.529 150 I N 1.157 121.494 120.570 -0.388 0.000 2.498 150 I HA 0.114 4.285 4.170 0.003 0.000 0.301 150 I C -0.496 175.157 176.117 -0.774 0.000 0.984 150 I CA -0.833 59.982 61.300 -0.809 0.000 1.204 150 I CB 1.165 38.431 38.000 -1.223 0.000 1.362 150 I HN -0.012 nan 8.210 nan 0.000 0.471 151 D N 5.237 125.232 120.400 -0.675 0.000 2.316 151 D HA 0.169 4.811 4.640 0.003 0.000 0.245 151 D C -0.730 175.282 176.300 -0.479 0.000 1.171 151 D CA 0.053 53.801 54.000 -0.421 0.000 0.856 151 D CB 0.749 41.403 40.800 -0.244 0.000 1.090 151 D HN 0.278 nan 8.370 nan 0.000 0.476 152 W N 2.347 123.627 121.300 -0.034 0.000 2.438 152 W HA 0.250 4.911 4.660 0.000 0.000 0.324 152 W C -1.082 175.432 176.519 -0.009 0.000 1.119 152 W CA -1.681 55.654 57.345 -0.017 0.000 1.221 152 W CB 0.463 29.924 29.460 0.003 0.000 1.253 152 W HN 0.319 nan 8.180 nan 0.000 0.555 153 P HA -0.112 nan 4.420 nan 0.000 0.215 153 P C 0.035 177.403 177.300 0.114 0.000 1.153 153 P CA 1.387 64.568 63.100 0.134 0.000 0.853 153 P CB 0.349 32.122 31.700 0.122 0.000 0.788 154 I N 0.471 121.118 120.570 0.128 0.000 2.304 154 I HA 0.122 4.294 4.170 0.003 0.000 0.291 154 I C 1.787 177.948 176.117 0.072 0.000 1.018 154 I CA -0.453 60.889 61.300 0.071 0.000 1.260 154 I CB 1.440 39.459 38.000 0.031 0.000 1.390 154 I HN -0.138 nan 8.210 nan 0.000 0.475 155 K N 4.885 125.318 120.400 0.055 0.000 2.097 155 K HA -0.119 4.203 4.320 0.003 0.000 0.206 155 K C 0.322 176.939 176.600 0.028 0.000 1.049 155 K CA 1.378 57.697 56.287 0.054 0.000 0.933 155 K CB 0.216 32.739 32.500 0.039 0.000 0.717 155 K HN 0.509 nan 8.250 nan 0.000 0.442 156 E N 1.778 121.981 120.200 0.005 0.000 2.148 156 E HA 0.074 4.426 4.350 0.003 0.000 0.308 156 E C -1.046 175.522 176.600 -0.054 0.000 1.278 156 E CA -0.190 56.198 56.400 -0.019 0.000 1.368 156 E CB 0.745 30.434 29.700 -0.019 0.000 1.229 156 E HN 0.029 nan 8.360 nan 0.000 0.494 157 V N 2.432 122.304 119.914 -0.070 0.000 2.715 157 V HA 0.153 4.275 4.120 0.003 0.000 0.299 157 V C 0.499 176.484 176.094 -0.181 0.000 1.054 157 V CA -0.173 62.035 62.300 -0.154 0.000 1.077 157 V CB 0.635 32.347 31.823 -0.185 0.000 0.972 157 V HN 0.435 nan 8.190 nan 0.000 0.484 158 I N 5.791 126.227 120.570 -0.223 0.000 2.418 158 I HA 0.557 4.729 4.170 0.003 0.000 0.287 158 I C -0.588 175.366 176.117 -0.272 0.000 1.008 158 I CA -0.073 61.105 61.300 -0.203 0.000 1.104 158 I CB 1.419 39.327 38.000 -0.153 0.000 1.264 158 I HN 0.422 nan 8.210 nan 0.000 0.438 159 I N 4.700 125.110 120.570 -0.267 0.000 2.656 159 I HA 0.238 4.410 4.170 0.003 0.000 0.292 159 I C 0.194 176.188 176.117 -0.205 0.000 1.144 159 I CA -0.636 60.475 61.300 -0.316 0.000 1.038 159 I CB 2.491 40.189 38.000 -0.503 0.000 1.244 159 I HN 0.588 nan 8.210 nan 0.000 0.420 160 S N 2.655 118.258 115.700 -0.161 0.000 2.568 160 S HA 0.059 4.530 4.470 0.003 0.000 0.282 160 S C 0.631 175.185 174.600 -0.077 0.000 1.338 160 S CA -0.389 57.754 58.200 -0.095 0.000 1.045 160 S CB 0.872 64.036 63.200 -0.061 0.000 0.873 160 S HN 0.598 nan 8.310 nan 0.000 0.516 161 D N 1.702 122.071 120.400 -0.051 0.000 2.133 161 D HA -0.158 4.484 4.640 0.003 0.000 0.195 161 D C 1.704 177.997 176.300 -0.012 0.000 0.997 161 D CA 1.649 55.631 54.000 -0.030 0.000 0.840 161 D CB -0.246 40.542 40.800 -0.020 0.000 0.947 161 D HN 0.791 nan 8.370 nan 0.000 0.452 162 K N 0.482 120.877 120.400 -0.009 0.000 2.032 162 K HA -0.162 4.160 4.320 0.003 0.000 0.209 162 K C 1.441 178.062 176.600 0.035 0.000 1.048 162 K CA 1.483 57.775 56.287 0.009 0.000 0.927 162 K CB 0.114 32.615 32.500 0.002 0.000 0.712 162 K HN -0.091 nan 8.250 nan 0.000 0.441 163 D N 0.545 120.964 120.400 0.032 0.000 2.218 163 D HA -0.128 4.514 4.640 0.003 0.000 0.204 163 D C 1.687 178.037 176.300 0.084 0.000 0.976 163 D CA 0.604 54.642 54.000 0.063 0.000 0.853 163 D CB -0.010 40.785 40.800 -0.009 0.000 0.939 163 D HN 0.121 nan 8.370 nan 0.000 0.481 164 L N 0.684 121.930 121.223 0.038 0.000 2.265 164 L HA -0.111 4.231 4.340 0.003 0.000 0.215 164 L C 2.051 178.983 176.870 0.103 0.000 1.117 164 L CA 1.402 56.296 54.840 0.089 0.000 0.782 164 L CB -0.486 41.590 42.059 0.027 0.000 0.914 164 L HN 0.051 nan 8.230 nan 0.000 0.441 165 Q N -2.258 117.584 119.800 0.071 0.000 2.432 165 Q HA 0.010 4.352 4.340 0.003 0.000 0.205 165 Q C 0.731 176.771 176.000 0.067 0.000 0.945 165 Q CA -0.061 55.777 55.803 0.057 0.000 0.924 165 Q CB -0.004 28.755 28.738 0.034 0.000 1.016 165 Q HN 0.381 nan 8.270 nan 0.000 0.503 166 c N 4.125 122.781 118.600 0.094 0.000 2.590 166 c HA 0.077 4.649 4.570 0.003 0.000 0.411 166 c C -1.527 172.609 174.090 0.077 0.000 1.420 166 c CA -1.433 54.952 56.329 0.093 0.000 1.643 166 c CB -0.624 41.962 42.510 0.127 0.000 2.528 166 c HN 0.326 nan 8.230 nan 0.000 0.606 167 P HA 0.073 nan 4.420 nan 0.000 0.272 167 P C 0.014 177.342 177.300 0.047 0.000 1.240 167 P CA 0.067 63.197 63.100 0.050 0.000 0.791 167 P CB 0.443 32.171 31.700 0.046 0.000 0.978 168 S N 0.105 115.827 115.700 0.037 0.000 2.566 168 S HA -0.033 4.439 4.470 0.003 0.000 0.280 168 S C 1.498 176.110 174.600 0.020 0.000 1.343 168 S CA -0.557 57.663 58.200 0.032 0.000 1.036 168 S CB -0.316 62.909 63.200 0.041 0.000 0.866 168 S HN 0.473 nan 8.310 nan 0.000 0.526 169 L N 3.691 124.892 121.223 -0.037 0.000 2.079 169 L HA -0.092 4.250 4.340 0.003 0.000 0.210 169 L C 1.942 178.840 176.870 0.048 0.000 1.081 169 L CA 2.058 56.836 54.840 -0.103 0.000 0.752 169 L CB -0.826 40.986 42.059 -0.410 0.000 0.896 169 L HN 0.713 nan 8.230 nan 0.000 0.433 170 E N -0.131 120.111 120.200 0.070 0.000 2.110 170 E HA -0.162 4.190 4.350 0.003 0.000 0.193 170 E C 1.922 178.567 176.600 0.075 0.000 0.988 170 E CA 1.427 57.886 56.400 0.097 0.000 0.804 170 E CB -0.103 29.647 29.700 0.083 0.000 0.745 170 E HN 0.513 nan 8.360 nan 0.000 0.458 171 K N -0.183 120.253 120.400 0.059 0.000 2.353 171 K HA 0.330 4.652 4.320 0.003 0.000 0.195 171 K C 0.400 177.031 176.600 0.052 0.000 1.031 171 K CA 0.097 56.413 56.287 0.047 0.000 1.079 171 K CB 0.891 33.413 32.500 0.036 0.000 0.857 171 K HN 0.015 nan 8.250 nan 0.000 0.535 172 A N 2.108 124.972 122.820 0.074 0.000 2.425 172 A HA 0.072 4.394 4.320 0.003 0.000 0.242 172 A C -0.061 177.582 177.584 0.098 0.000 1.077 172 A CA -0.140 51.955 52.037 0.098 0.000 0.781 172 A CB 0.289 19.379 19.000 0.149 0.000 1.020 172 A HN 0.055 nan 8.150 nan 0.000 0.494 173 E N 0.777 121.032 120.200 0.092 0.000 2.194 173 E HA 0.395 4.746 4.350 0.003 0.000 0.284 173 E C 0.142 176.832 176.600 0.149 0.000 1.035 173 E CA -0.175 56.267 56.400 0.070 0.000 0.836 173 E CB 1.060 30.768 29.700 0.014 0.000 1.070 173 E HN 0.570 nan 8.360 nan 0.000 0.401 174 V N -0.446 119.529 119.914 0.101 0.000 3.229 174 V HA 0.571 4.693 4.120 0.003 0.000 0.310 174 V C 0.166 176.263 176.094 0.006 0.000 1.206 174 V CA -1.094 61.271 62.300 0.107 0.000 1.051 174 V CB 0.647 32.569 31.823 0.165 0.000 1.183 174 V HN 0.363 nan 8.190 nan 0.000 0.466 175 F N 0.817 120.755 119.950 -0.020 0.000 2.490 175 F HA 0.307 4.835 4.527 0.003 0.000 0.336 175 F C 1.225 176.993 175.800 -0.054 0.000 1.178 175 F CA 0.380 58.364 58.000 -0.027 0.000 1.301 175 F CB 0.007 38.960 39.000 -0.078 0.000 1.175 175 F HN 0.586 nan 8.300 nan 0.000 0.593 176 D N 0.000 120.499 120.400 0.165 0.000 6.856 176 D HA 0.000 4.642 4.640 0.003 0.000 0.175 176 D CA 0.000 54.034 54.000 0.056 0.000 0.868 176 D CB 0.000 40.834 40.800 0.056 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683