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 3hyc_1_B DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLD 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.883 176.870 0.021 0.000 1.165 8 L CA 0.000 54.848 54.840 0.013 0.000 0.813 8 L CB 0.000 42.069 42.059 0.016 0.000 0.961 9 A N 1.286 124.120 122.820 0.022 0.000 2.328 9 A HA 0.667 4.987 4.320 0.000 0.000 0.284 9 A C 0.402 178.008 177.584 0.037 0.000 1.160 9 A CA 0.380 52.435 52.037 0.030 0.000 0.818 9 A CB 0.395 19.408 19.000 0.022 0.000 1.087 9 A HN 0.218 nan 8.150 nan 0.000 0.504 10 T N -1.555 113.034 114.554 0.059 0.000 2.916 10 T HA 0.344 4.694 4.350 0.000 0.000 0.292 10 T C 0.902 175.645 174.700 0.072 0.000 1.064 10 T CA -0.052 62.100 62.100 0.086 0.000 1.011 10 T CB 0.739 69.693 68.868 0.143 0.000 1.152 10 T HN 1.359 nan 8.240 nan 0.000 0.510 11 C N 0.044 119.362 119.300 0.031 0.000 2.511 11 C HA 0.244 4.704 4.460 0.000 0.000 0.277 11 C C 1.314 176.168 174.990 -0.227 0.000 1.451 11 C CA -0.327 58.621 59.018 -0.117 0.000 1.735 11 C CB -2.455 25.161 27.740 -0.206 0.000 1.704 11 C HN 0.816 nan 8.230 nan 0.000 0.571 12 Y N 1.839 122.172 120.300 0.056 0.000 2.467 12 Y HA 0.477 5.027 4.550 0.000 0.000 0.250 12 Y C 1.521 177.467 175.900 0.076 0.000 1.155 12 Y CA 0.684 58.828 58.100 0.072 0.000 1.249 12 Y CB -0.064 38.461 38.460 0.109 0.000 1.146 12 Y HN 0.611 nan 8.280 nan 0.000 0.524 13 G N 0.332 109.237 108.800 0.175 0.000 2.515 13 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 13 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 13 G C -3.204 171.776 174.900 0.133 0.000 1.274 13 G CA -1.620 43.559 45.100 0.131 0.000 0.874 13 G HN -0.157 nan 8.290 nan 0.000 0.631 14 P HA 0.449 nan 4.420 nan 0.000 0.271 14 P C 0.338 177.698 177.300 0.101 0.000 1.216 14 P CA -0.151 62.997 63.100 0.080 0.000 0.776 14 P CB 1.252 32.987 31.700 0.060 0.000 0.881 15 V N -0.149 119.806 119.914 0.068 0.000 2.815 15 V HA 0.709 4.829 4.120 0.000 0.000 0.314 15 V C 0.157 176.274 176.094 0.037 0.000 1.064 15 V CA -1.030 61.304 62.300 0.057 0.000 0.952 15 V CB 1.498 33.287 31.823 -0.056 0.000 1.020 15 V HN 0.619 nan 8.190 nan 0.000 0.439 16 S N 2.607 118.336 115.700 0.048 0.000 2.584 16 S HA 0.474 4.944 4.470 0.000 0.000 0.270 16 S C 1.395 176.005 174.600 0.016 0.000 1.346 16 S CA 0.126 58.348 58.200 0.037 0.000 1.018 16 S CB 1.100 64.329 63.200 0.049 0.000 0.899 16 S HN 1.946 nan 8.310 nan 0.000 0.542 17 A N 1.032 123.862 122.820 0.016 0.000 1.933 17 A HA -0.090 4.230 4.320 0.000 0.000 0.218 17 A C 1.820 179.408 177.584 0.007 0.000 1.175 17 A CA 1.868 53.911 52.037 0.009 0.000 0.628 17 A CB -1.231 17.776 19.000 0.011 0.000 0.814 17 A HN 0.964 nan 8.150 nan 0.000 0.444 18 D N -0.643 119.766 120.400 0.015 0.000 2.144 18 D HA -0.100 4.540 4.640 0.000 0.000 0.200 18 D C 1.822 178.130 176.300 0.012 0.000 0.978 18 D CA 1.365 55.375 54.000 0.017 0.000 0.833 18 D CB -0.036 40.780 40.800 0.027 0.000 0.961 18 D HN 0.151 nan 8.370 nan 0.000 0.470 19 V N 0.240 120.159 119.914 0.008 0.000 2.307 19 V HA -0.215 3.905 4.120 0.000 0.000 0.245 19 V C 2.459 178.522 176.094 -0.051 0.000 1.045 19 V CA 1.735 64.025 62.300 -0.016 0.000 1.024 19 V CB -0.486 31.319 31.823 -0.029 0.000 0.651 19 V HN 0.248 nan 8.190 nan 0.000 0.449 20 M N 0.493 120.060 119.600 -0.054 0.000 2.149 20 M HA -0.128 4.352 4.480 0.000 0.000 0.261 20 M C 2.038 178.321 176.300 -0.028 0.000 1.064 20 M CA 2.135 57.404 55.300 -0.052 0.000 1.102 20 M CB -0.599 31.979 32.600 -0.037 0.000 1.369 20 M HN 0.293 nan 8.290 nan 0.000 0.408 21 A N -0.121 122.691 122.820 -0.014 0.000 1.883 21 A HA -0.228 4.093 4.320 0.000 0.000 0.217 21 A C 2.150 179.732 177.584 -0.003 0.000 1.186 21 A CA 2.127 54.161 52.037 -0.005 0.000 0.624 21 A CB -0.695 18.307 19.000 0.002 0.000 0.822 21 A HN 0.577 nan 8.150 nan 0.000 0.444 22 K N -0.371 120.028 120.400 -0.001 0.000 2.063 22 K HA -0.093 4.227 4.320 0.000 0.000 0.208 22 K C 2.261 178.860 176.600 -0.000 0.000 1.048 22 K CA 1.190 57.480 56.287 0.006 0.000 0.928 22 K CB -0.327 32.182 32.500 0.016 0.000 0.713 22 K HN 0.461 nan 8.250 nan 0.000 0.442 23 A N 1.468 124.277 122.820 -0.018 0.000 1.930 23 A HA -0.184 4.136 4.320 0.000 0.000 0.217 23 A C 2.054 179.630 177.584 -0.014 0.000 1.175 23 A CA 1.239 53.261 52.037 -0.025 0.000 0.627 23 A CB -0.325 18.640 19.000 -0.059 0.000 0.815 23 A HN 0.253 nan 8.150 nan 0.000 0.443 24 E N 0.397 120.590 120.200 -0.012 0.000 2.267 24 E HA -0.198 4.152 4.350 0.000 0.000 0.197 24 E C 0.770 177.369 176.600 -0.002 0.000 0.998 24 E CA 1.318 57.714 56.400 -0.007 0.000 0.830 24 E CB -0.199 29.497 29.700 -0.006 0.000 0.751 24 E HN 0.693 nan 8.360 nan 0.000 0.491 25 N N -0.350 118.351 118.700 0.001 0.000 2.280 25 N HA 0.068 4.808 4.740 0.000 0.000 0.192 25 N C -0.278 175.237 175.510 0.008 0.000 1.109 25 N CA -0.172 52.881 53.050 0.005 0.000 0.855 25 N CB 0.501 38.993 38.487 0.007 0.000 0.974 25 N HN 0.034 nan 8.380 nan 0.000 0.482 26 I N 1.416 121.991 120.570 0.008 0.000 2.517 26 I HA 0.041 4.212 4.170 0.000 0.000 0.285 26 I C 1.121 177.243 176.117 0.009 0.000 1.106 26 I CA 0.449 61.757 61.300 0.014 0.000 1.402 26 I CB 0.769 38.779 38.000 0.016 0.000 1.399 26 I HN 0.155 nan 8.210 nan 0.000 0.535 27 R N 4.630 125.136 120.500 0.009 0.000 2.335 27 R HA 0.291 4.631 4.340 0.000 0.000 0.210 27 R C -0.335 175.965 176.300 -0.000 0.000 0.892 27 R CA -0.131 55.970 56.100 0.002 0.000 1.048 27 R CB 0.605 30.903 30.300 -0.004 0.000 1.067 27 R HN 0.444 nan 8.270 nan 0.000 0.524 28 L N 0.875 122.104 121.223 0.010 0.000 2.470 28 L HA 0.459 4.799 4.340 0.000 0.000 0.268 28 L C -1.754 175.137 176.870 0.035 0.000 0.964 28 L CA -0.981 53.866 54.840 0.011 0.000 0.839 28 L CB 1.995 44.052 42.059 -0.004 0.000 1.276 28 L HN -0.142 nan 8.230 nan 0.000 0.403 29 L N 6.242 127.479 121.223 0.024 0.000 2.298 29 L HA 0.665 5.005 4.340 0.000 0.000 0.284 29 L C -1.174 175.701 176.870 0.009 0.000 1.013 29 L CA 0.004 54.856 54.840 0.021 0.000 0.824 29 L CB 1.085 43.147 42.059 0.006 0.000 1.221 29 L HN 0.588 nan 8.230 nan 0.000 0.418 30 I N 6.237 126.804 120.570 -0.005 0.000 2.354 30 I HA 0.390 4.560 4.170 0.000 0.000 0.292 30 I C -0.707 175.194 176.117 -0.359 0.000 0.989 30 I CA -0.487 60.768 61.300 -0.075 0.000 1.188 30 I CB 1.346 39.403 38.000 0.095 0.000 1.342 30 I HN 0.477 nan 8.210 nan 0.000 0.457 31 L N 4.832 125.892 121.223 -0.271 0.000 2.346 31 L HA 0.484 4.824 4.340 0.000 0.000 0.276 31 L C -0.335 176.389 176.870 -0.242 0.000 1.006 31 L CA -0.839 53.822 54.840 -0.297 0.000 0.817 31 L CB 1.813 43.808 42.059 -0.106 0.000 1.272 31 L HN 0.497 nan 8.230 nan 0.000 0.421 32 D N 1.025 121.280 120.400 -0.243 0.000 2.358 32 D HA 0.233 4.873 4.640 0.000 0.000 0.244 32 D C 0.402 176.721 176.300 0.030 0.000 1.163 32 D CA -0.279 53.706 54.000 -0.026 0.000 0.945 32 D CB 1.797 42.633 40.800 0.059 0.000 1.152 32 D HN 0.186 nan 8.370 nan 0.000 0.451 33 V N 0.826 120.788 119.914 0.079 0.000 2.423 33 V HA 0.039 4.159 4.120 0.000 0.000 0.233 33 V C 0.379 176.516 176.094 0.071 0.000 1.067 33 V CA 0.666 63.035 62.300 0.116 0.000 1.073 33 V CB -0.409 31.512 31.823 0.163 0.000 0.715 33 V HN 0.579 nan 8.190 nan 0.000 0.485 34 D N 0.841 121.270 120.400 0.048 0.000 2.371 34 D HA 0.383 5.023 4.640 0.000 0.000 0.256 34 D C 1.071 177.382 176.300 0.019 0.000 1.193 34 D CA 1.351 55.358 54.000 0.012 0.000 0.881 34 D CB 1.029 41.832 40.800 0.006 0.000 1.143 34 D HN 0.585 nan 8.370 nan 0.000 0.473 35 G N 1.219 110.022 108.800 0.005 0.000 2.194 35 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 35 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 35 G C 0.791 175.706 174.900 0.025 0.000 0.987 35 G CA 0.269 45.378 45.100 0.014 0.000 0.635 35 G HN 0.474 nan 8.290 nan 0.000 0.520 36 V N -0.090 119.843 119.914 0.031 0.000 3.264 36 V HA 0.364 4.484 4.120 0.000 0.000 0.217 36 V C 2.269 178.394 176.094 0.050 0.000 1.236 36 V CA 1.127 63.449 62.300 0.036 0.000 1.287 36 V CB -0.149 31.691 31.823 0.029 0.000 1.241 36 V HN 0.173 nan 8.190 nan 0.000 0.518 37 L N 1.281 122.551 121.223 0.079 0.000 2.554 37 L HA 0.174 4.514 4.340 0.000 0.000 0.226 37 L C 0.840 177.768 176.870 0.096 0.000 1.137 37 L CA 0.671 55.600 54.840 0.150 0.000 0.863 37 L CB 0.060 42.286 42.059 0.278 0.000 0.985 37 L HN 0.545 nan 8.230 nan 0.000 0.451 38 S N -2.914 112.789 115.700 0.006 0.000 2.685 38 S HA 0.228 4.698 4.470 0.000 0.000 0.282 38 S C -0.079 174.507 174.600 -0.024 0.000 1.159 38 S CA -0.515 57.649 58.200 -0.061 0.000 0.833 38 S CB 1.419 64.520 63.200 -0.165 0.000 1.151 38 S HN 0.142 nan 8.310 nan 0.000 0.485 39 D N -0.639 119.746 120.400 -0.026 0.000 2.319 39 D HA 0.255 4.895 4.640 0.000 0.000 0.230 39 D C 1.359 177.638 176.300 -0.035 0.000 1.094 39 D CA 0.599 54.588 54.000 -0.017 0.000 0.856 39 D CB -0.619 40.177 40.800 -0.007 0.000 0.915 39 D HN 1.517 nan 8.370 nan 0.000 0.517 40 G N 0.031 108.802 108.800 -0.049 0.000 2.157 40 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 40 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 40 G C 0.025 174.868 174.900 -0.096 0.000 0.979 40 G CA 0.159 45.227 45.100 -0.054 0.000 0.650 40 G HN 0.408 nan 8.290 nan 0.000 0.529 41 L N 1.068 122.203 121.223 -0.146 0.000 2.350 41 L HA 0.551 4.892 4.340 0.000 0.000 0.275 41 L C 0.402 177.086 176.870 -0.311 0.000 1.099 41 L CA -0.805 53.866 54.840 -0.282 0.000 0.808 41 L CB 1.002 42.797 42.059 -0.440 0.000 1.149 41 L HN -0.026 nan 8.230 nan 0.000 0.442 42 I N 3.167 123.542 120.570 -0.324 0.000 2.410 42 I HA 0.238 4.408 4.170 0.000 0.000 0.286 42 I C -0.590 175.375 176.117 -0.253 0.000 1.009 42 I CA -0.540 60.641 61.300 -0.199 0.000 1.111 42 I CB 1.223 39.169 38.000 -0.090 0.000 1.262 42 I HN 0.376 nan 8.210 nan 0.000 0.443 43 Y N 6.561 126.842 120.300 -0.030 0.000 2.365 43 Y HA 0.500 5.050 4.550 0.000 0.000 0.340 43 Y C 0.436 176.329 175.900 -0.012 0.000 1.016 43 Y CA -0.237 57.851 58.100 -0.020 0.000 1.196 43 Y CB 1.066 39.512 38.460 -0.023 0.000 1.167 43 Y HN 0.403 nan 8.280 nan 0.000 0.509 44 M N 2.784 122.449 119.600 0.110 0.000 2.395 44 M HA 0.578 5.058 4.480 0.000 0.000 0.307 44 M C 0.197 176.533 176.300 0.061 0.000 1.091 44 M CA -0.520 54.821 55.300 0.067 0.000 0.919 44 M CB 2.338 34.956 32.600 0.030 0.000 1.662 44 M HN 0.823 nan 8.290 nan 0.000 0.440 45 G N 0.540 109.370 108.800 0.050 0.000 2.597 45 G HA2 0.344 4.304 3.960 0.000 0.000 0.317 45 G HA3 0.344 4.304 3.960 0.000 0.000 0.317 45 G C 0.109 175.025 174.900 0.027 0.000 1.230 45 G CA -0.543 44.580 45.100 0.039 0.000 0.996 45 G HN 0.715 nan 8.290 nan 0.000 0.490 46 N N -0.615 118.098 118.700 0.022 0.000 2.461 46 N HA -0.031 4.709 4.740 0.000 0.000 0.188 46 N C 0.652 176.171 175.510 0.015 0.000 1.134 46 N CA 0.332 53.392 53.050 0.017 0.000 0.878 46 N CB 0.218 38.714 38.487 0.014 0.000 0.972 46 N HN 0.506 nan 8.380 nan 0.000 0.456 47 N N -0.717 117.993 118.700 0.016 0.000 2.389 47 N HA 0.209 4.949 4.740 0.000 0.000 0.260 47 N C 0.601 176.121 175.510 0.017 0.000 1.191 47 N CA 0.071 53.130 53.050 0.015 0.000 0.885 47 N CB 0.908 39.402 38.487 0.013 0.000 1.162 47 N HN 0.031 nan 8.380 nan 0.000 0.512 48 G N 0.703 109.514 108.800 0.019 0.000 2.175 48 G HA2 -0.339 3.621 3.960 0.000 0.000 0.265 48 G HA3 -0.339 3.621 3.960 0.000 0.000 0.265 48 G C -0.066 174.849 174.900 0.025 0.000 0.979 48 G CA 0.251 45.364 45.100 0.021 0.000 0.663 48 G HN 0.411 nan 8.290 nan 0.000 0.533 49 E N 0.319 120.535 120.200 0.027 0.000 2.418 49 E HA 0.507 4.857 4.350 0.000 0.000 0.261 49 E C 0.424 177.050 176.600 0.043 0.000 1.070 49 E CA 0.482 56.901 56.400 0.031 0.000 0.931 49 E CB 0.724 30.440 29.700 0.027 0.000 0.954 49 E HN 0.511 nan 8.360 nan 0.000 0.439 50 E N 1.915 122.144 120.200 0.049 0.000 2.304 50 E HA 0.365 4.716 4.350 0.000 0.000 0.277 50 E C -1.523 175.121 176.600 0.073 0.000 0.898 50 E CA -0.456 55.985 56.400 0.069 0.000 0.764 50 E CB 0.883 30.619 29.700 0.060 0.000 1.216 50 E HN 0.378 nan 8.360 nan 0.000 0.419 51 L N 2.803 124.095 121.223 0.115 0.000 2.301 51 L HA 0.691 5.031 4.340 0.000 0.000 0.264 51 L C -0.445 176.531 176.870 0.177 0.000 1.016 51 L CA -0.984 53.902 54.840 0.077 0.000 0.821 51 L CB 2.178 44.181 42.059 -0.094 0.000 1.346 51 L HN 0.417 nan 8.230 nan 0.000 0.429 52 K N 0.791 121.229 120.400 0.063 0.000 2.543 52 K HA 0.705 5.025 4.320 0.000 0.000 0.255 52 K C -1.732 174.747 176.600 -0.203 0.000 0.934 52 K CA -0.557 55.715 56.287 -0.024 0.000 0.810 52 K CB 2.383 34.773 32.500 -0.182 0.000 1.315 52 K HN 0.703 nan 8.250 nan 0.000 0.433 53 A N 4.322 127.030 122.820 -0.186 0.000 2.249 53 A HA 0.628 4.948 4.320 0.000 0.000 0.314 53 A C -1.105 176.301 177.584 -0.297 0.000 1.290 53 A CA -0.492 51.448 52.037 -0.162 0.000 0.893 53 A CB -0.120 18.874 19.000 -0.009 0.000 1.165 53 A HN 0.527 nan 8.150 nan 0.000 0.530 54 F N 1.009 120.987 119.950 0.047 0.000 2.450 54 F HA 0.428 4.955 4.527 0.000 0.000 0.328 54 F C 0.703 176.526 175.800 0.039 0.000 1.068 54 F CA -0.525 57.501 58.000 0.042 0.000 1.007 54 F CB 1.569 40.590 39.000 0.034 0.000 1.251 54 F HN 0.642 nan 8.300 nan 0.000 0.492 55 N N -0.156 118.697 118.700 0.255 0.000 2.408 55 N HA 0.323 5.063 4.740 0.000 0.000 0.280 55 N C 0.586 176.180 175.510 0.138 0.000 1.002 55 N CA -0.558 52.584 53.050 0.153 0.000 0.907 55 N CB 1.639 40.201 38.487 0.125 0.000 1.161 55 N HN 0.493 nan 8.380 nan 0.000 0.488 56 V N 2.525 122.503 119.914 0.107 0.000 2.427 56 V HA -0.082 4.038 4.120 0.000 0.000 0.248 56 V C 1.811 177.971 176.094 0.110 0.000 1.051 56 V CA 1.236 63.594 62.300 0.095 0.000 1.048 56 V CB -0.497 31.367 31.823 0.069 0.000 0.666 56 V HN 0.622 nan 8.190 nan 0.000 0.456 57 R N 0.280 120.840 120.500 0.100 0.000 2.189 57 R HA -0.072 4.268 4.340 0.000 0.000 0.218 57 R C 1.971 178.365 176.300 0.158 0.000 1.074 57 R CA 1.381 57.553 56.100 0.119 0.000 0.991 57 R CB -0.509 29.840 30.300 0.081 0.000 0.883 57 R HN 0.536 nan 8.270 nan 0.000 0.457 58 D N 0.259 120.738 120.400 0.131 0.000 2.097 58 D HA -0.091 4.549 4.640 0.000 0.000 0.195 58 D C 1.949 178.311 176.300 0.104 0.000 0.989 58 D CA 1.529 55.599 54.000 0.117 0.000 0.827 58 D CB -0.478 40.392 40.800 0.117 0.000 0.966 58 D HN 0.314 nan 8.370 nan 0.000 0.456 59 G N -0.366 108.495 108.800 0.101 0.000 2.446 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 59 G C 1.651 176.602 174.900 0.085 0.000 1.168 59 G CA 0.852 45.991 45.100 0.065 0.000 0.771 59 G HN 0.326 nan 8.290 nan 0.000 0.551 60 Y N 1.884 122.196 120.300 0.019 0.000 2.165 60 Y HA -0.057 4.493 4.550 0.000 0.000 0.286 60 Y C 2.774 178.687 175.900 0.023 0.000 1.155 60 Y CA 1.718 59.829 58.100 0.019 0.000 1.164 60 Y CB -0.380 38.095 38.460 0.026 0.000 0.978 60 Y HN 0.139 nan 8.280 nan 0.000 0.513 61 G N 0.174 109.060 108.800 0.143 0.000 2.402 61 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 61 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 61 G C 1.668 176.556 174.900 -0.020 0.000 1.162 61 G CA 1.233 46.373 45.100 0.065 0.000 0.777 61 G HN 0.487 nan 8.290 nan 0.000 0.539 62 I N 0.200 120.764 120.570 -0.010 0.000 2.226 62 I HA -0.133 4.037 4.170 0.000 0.000 0.245 62 I C 2.914 178.991 176.117 -0.066 0.000 1.100 62 I CA 0.672 61.955 61.300 -0.029 0.000 1.374 62 I CB -0.100 37.888 38.000 -0.020 0.000 1.057 62 I HN -0.022 nan 8.210 nan 0.000 0.413 63 R N 0.164 120.601 120.500 -0.105 0.000 2.105 63 R HA -0.138 4.202 4.340 0.000 0.000 0.239 63 R C 2.311 178.504 176.300 -0.178 0.000 1.135 63 R CA 1.336 57.348 56.100 -0.146 0.000 0.967 63 R CB -1.356 28.828 30.300 -0.194 0.000 0.861 63 R HN 0.421 nan 8.270 nan 0.000 0.442 64 C N -0.161 119.002 119.300 -0.227 0.000 2.466 64 C HA 0.083 4.543 4.460 0.000 0.000 0.278 64 C C 2.859 177.793 174.990 -0.093 0.000 1.288 64 C CA 0.469 59.372 59.018 -0.192 0.000 1.722 64 C CB -0.978 26.638 27.740 -0.207 0.000 2.017 64 C HN 0.535 nan 8.230 nan 0.000 0.488 65 A N 0.657 123.438 122.820 -0.065 0.000 1.865 65 A HA -0.147 4.173 4.320 0.000 0.000 0.217 65 A C 2.080 179.644 177.584 -0.033 0.000 1.191 65 A CA 1.596 53.612 52.037 -0.035 0.000 0.623 65 A CB -0.747 18.241 19.000 -0.020 0.000 0.826 65 A HN 0.597 nan 8.150 nan 0.000 0.444 66 L N -0.049 121.151 121.223 -0.039 0.000 2.131 66 L HA -0.137 4.203 4.340 0.000 0.000 0.210 66 L C 2.423 179.274 176.870 -0.032 0.000 1.092 66 L CA 1.664 56.487 54.840 -0.028 0.000 0.759 66 L CB -0.560 41.481 42.059 -0.030 0.000 0.903 66 L HN 0.643 nan 8.230 nan 0.000 0.435 67 T N -5.785 108.740 114.554 -0.049 0.000 3.144 67 T HA 0.113 4.463 4.350 0.000 0.000 0.249 67 T C 0.948 175.627 174.700 -0.035 0.000 1.089 67 T CA 0.054 62.128 62.100 -0.044 0.000 0.989 67 T CB 0.211 69.042 68.868 -0.061 0.000 0.992 67 T HN 0.072 nan 8.240 nan 0.000 0.540 68 S N 1.521 117.203 115.700 -0.030 0.000 2.902 68 S HA 0.313 4.783 4.470 0.000 0.000 0.250 68 S C -0.157 174.435 174.600 -0.013 0.000 1.046 68 S CA -0.495 57.693 58.200 -0.021 0.000 1.069 68 S CB -0.070 63.117 63.200 -0.021 0.000 0.967 68 S HN 0.515 nan 8.310 nan 0.000 0.530 69 D N 1.351 121.745 120.400 -0.012 0.000 2.835 69 D HA -0.158 4.482 4.640 0.000 0.000 0.230 69 D C -0.732 175.565 176.300 -0.005 0.000 1.130 69 D CA 0.687 54.683 54.000 -0.006 0.000 0.738 69 D CB -1.284 39.512 40.800 -0.005 0.000 1.090 69 D HN 0.545 nan 8.370 nan 0.000 0.433 70 I N 0.686 121.253 120.570 -0.006 0.000 2.448 70 I HA 0.201 4.371 4.170 0.000 0.000 0.281 70 I C 0.470 176.587 176.117 0.001 0.000 1.027 70 I CA -0.973 60.325 61.300 -0.003 0.000 1.111 70 I CB 1.478 39.475 38.000 -0.004 0.000 1.236 70 I HN -0.133 nan 8.210 nan 0.000 0.452 71 E N 4.785 124.987 120.200 0.002 0.000 2.392 71 E HA 0.233 4.583 4.350 0.000 0.000 0.264 71 E C -0.706 175.903 176.600 0.015 0.000 1.024 71 E CA 0.016 56.423 56.400 0.012 0.000 0.903 71 E CB 1.789 31.480 29.700 -0.015 0.000 0.963 71 E HN 0.231 nan 8.360 nan 0.000 0.432 72 V N 2.039 121.976 119.914 0.038 0.000 2.495 72 V HA 0.703 4.823 4.120 0.000 0.000 0.298 72 V C -0.040 176.098 176.094 0.073 0.000 1.031 72 V CA -0.716 61.605 62.300 0.035 0.000 0.871 72 V CB 1.584 33.417 31.823 0.015 0.000 0.988 72 V HN 0.736 nan 8.190 nan 0.000 0.432 73 A N 5.292 128.151 122.820 0.065 0.000 2.498 73 A HA 0.955 5.275 4.320 0.000 0.000 0.298 73 A C -1.191 176.452 177.584 0.099 0.000 1.075 73 A CA -0.590 51.520 52.037 0.121 0.000 0.714 73 A CB 1.546 20.631 19.000 0.141 0.000 1.299 73 A HN 0.729 nan 8.150 nan 0.000 0.407 74 I N 1.363 122.014 120.570 0.136 0.000 2.498 74 I HA 0.445 4.615 4.170 0.000 0.000 0.290 74 I C -1.145 175.106 176.117 0.223 0.000 1.032 74 I CA -0.339 61.032 61.300 0.117 0.000 1.073 74 I CB 1.942 39.986 38.000 0.074 0.000 1.251 74 I HN 0.496 nan 8.210 nan 0.000 0.426 75 I N 5.043 125.734 120.570 0.201 0.000 2.439 75 I HA 0.349 4.519 4.170 0.000 0.000 0.283 75 I C -0.321 175.907 176.117 0.185 0.000 1.023 75 I CA -0.242 61.209 61.300 0.251 0.000 1.100 75 I CB 1.982 40.142 38.000 0.267 0.000 1.238 75 I HN 0.439 nan 8.210 nan 0.000 0.445 76 T N 2.918 117.573 114.554 0.168 0.000 2.893 76 T HA 0.490 4.840 4.350 0.000 0.000 0.291 76 T C 0.959 175.726 174.700 0.111 0.000 1.028 76 T CA -0.252 61.925 62.100 0.129 0.000 0.995 76 T CB 1.799 70.738 68.868 0.117 0.000 1.051 76 T HN 0.710 nan 8.240 nan 0.000 0.470 77 G N 2.650 111.503 108.800 0.088 0.000 2.551 77 G HA2 0.104 4.064 3.960 0.000 0.000 0.216 77 G HA3 0.104 4.064 3.960 0.000 0.000 0.216 77 G C 0.733 175.669 174.900 0.060 0.000 1.137 77 G CA 0.145 45.286 45.100 0.069 0.000 0.798 77 G HN 0.603 nan 8.290 nan 0.000 0.536 78 R N -0.233 120.304 120.500 0.062 0.000 2.543 78 R HA 0.553 4.893 4.340 0.000 0.000 0.268 78 R C -0.547 175.792 176.300 0.064 0.000 1.067 78 R CA -0.423 55.710 56.100 0.055 0.000 1.142 78 R CB 0.928 31.257 30.300 0.048 0.000 1.110 78 R HN -0.007 nan 8.270 nan 0.000 0.549 79 K N 0.727 121.161 120.400 0.056 0.000 2.545 79 K HA 0.540 4.861 4.320 0.000 0.000 0.252 79 K C -2.001 174.631 176.600 0.053 0.000 0.948 79 K CA -0.381 55.940 56.287 0.056 0.000 0.827 79 K CB 1.815 34.344 32.500 0.049 0.000 1.128 79 K HN 0.708 nan 8.250 nan 0.000 0.429 80 A N 3.531 126.387 122.820 0.060 0.000 2.517 80 A HA 0.259 4.579 4.320 0.000 0.000 0.297 80 A C 0.077 177.697 177.584 0.060 0.000 1.050 80 A CA -0.711 51.362 52.037 0.061 0.000 0.694 80 A CB 1.685 20.729 19.000 0.073 0.000 1.277 80 A HN 0.787 nan 8.150 nan 0.000 0.400 81 K N 1.592 122.021 120.400 0.047 0.000 2.113 81 K HA -0.212 4.108 4.320 0.000 0.000 0.208 81 K C 1.668 178.298 176.600 0.049 0.000 1.047 81 K CA 2.740 59.050 56.287 0.038 0.000 0.928 81 K CB -0.734 31.784 32.500 0.029 0.000 0.716 81 K HN 1.010 nan 8.250 nan 0.000 0.446 82 L N -1.732 119.536 121.223 0.076 0.000 2.127 82 L HA -0.064 4.276 4.340 0.000 0.000 0.211 82 L C 1.778 178.731 176.870 0.139 0.000 1.089 82 L CA 1.429 56.335 54.840 0.110 0.000 0.757 82 L CB -0.831 41.312 42.059 0.141 0.000 0.899 82 L HN -0.070 nan 8.230 nan 0.000 0.434 83 V N 0.184 120.184 119.914 0.143 0.000 2.548 83 V HA -0.157 3.963 4.120 0.000 0.000 0.249 83 V C 2.610 178.713 176.094 0.014 0.000 1.055 83 V CA 1.823 64.203 62.300 0.132 0.000 1.065 83 V CB -0.727 31.189 31.823 0.156 0.000 0.681 83 V HN 0.527 nan 8.190 nan 0.000 0.462 84 E N 0.141 120.347 120.200 0.011 0.000 2.072 84 E HA -0.212 4.138 4.350 0.000 0.000 0.191 84 E C 1.941 178.515 176.600 -0.043 0.000 0.985 84 E CA 1.420 57.806 56.400 -0.023 0.000 0.801 84 E CB -0.183 29.508 29.700 -0.015 0.000 0.750 84 E HN 0.593 nan 8.360 nan 0.000 0.452 85 D N 0.483 120.867 120.400 -0.027 0.000 2.097 85 D HA -0.165 4.475 4.640 0.000 0.000 0.195 85 D C 1.983 178.232 176.300 -0.085 0.000 0.989 85 D CA 0.964 54.941 54.000 -0.037 0.000 0.827 85 D CB -0.197 40.599 40.800 -0.007 0.000 0.966 85 D HN -0.054 nan 8.370 nan 0.000 0.456 86 R N 0.780 121.195 120.500 -0.141 0.000 2.081 86 R HA -0.070 4.270 4.340 0.000 0.000 0.235 86 R C 2.212 178.357 176.300 -0.257 0.000 1.131 86 R CA 1.270 57.181 56.100 -0.314 0.000 0.960 86 R CB -1.061 28.780 30.300 -0.765 0.000 0.856 86 R HN 0.190 nan 8.270 nan 0.000 0.436 87 C N -0.245 118.942 119.300 -0.188 0.000 2.425 87 C HA 0.047 4.507 4.460 0.000 0.000 0.277 87 C C 2.750 177.676 174.990 -0.108 0.000 1.280 87 C CA 0.731 59.668 59.018 -0.135 0.000 1.744 87 C CB -1.266 26.414 27.740 -0.100 0.000 1.989 87 C HN 0.662 nan 8.230 nan 0.000 0.491 88 A N 0.326 123.089 122.820 -0.095 0.000 1.898 88 A HA -0.155 4.165 4.320 0.000 0.000 0.216 88 A C 2.189 179.730 177.584 -0.071 0.000 1.181 88 A CA 2.445 54.437 52.037 -0.075 0.000 0.620 88 A CB -1.039 17.924 19.000 -0.061 0.000 0.819 88 A HN 0.565 nan 8.150 nan 0.000 0.442 89 T N 0.689 115.195 114.554 -0.080 0.000 2.674 89 T HA -0.089 4.261 4.350 0.000 0.000 0.265 89 T C 1.697 176.356 174.700 -0.068 0.000 1.039 89 T CA 1.558 63.617 62.100 -0.069 0.000 1.150 89 T CB -0.396 68.426 68.868 -0.076 0.000 0.864 89 T HN 0.371 nan 8.240 nan 0.000 0.427 90 L N 0.394 121.563 121.223 -0.090 0.000 2.478 90 L HA 0.196 4.536 4.340 0.000 0.000 0.223 90 L C 2.023 178.854 176.870 -0.065 0.000 1.140 90 L CA 0.580 55.372 54.840 -0.078 0.000 0.842 90 L CB -0.682 41.318 42.059 -0.099 0.000 0.953 90 L HN 0.565 nan 8.230 nan 0.000 0.452 91 G N 0.852 109.612 108.800 -0.066 0.000 2.136 91 G HA2 -0.280 3.680 3.960 0.000 0.000 0.242 91 G HA3 -0.280 3.680 3.960 0.000 0.000 0.242 91 G C 0.208 175.076 174.900 -0.055 0.000 0.989 91 G CA -0.265 44.801 45.100 -0.057 0.000 0.682 91 G HN 0.292 nan 8.290 nan 0.000 0.522 92 I N 1.789 122.324 120.570 -0.059 0.000 2.533 92 I HA 0.266 4.436 4.170 0.000 0.000 0.284 92 I C 1.755 177.822 176.117 -0.084 0.000 1.109 92 I CA 0.981 62.255 61.300 -0.044 0.000 1.412 92 I CB 1.085 39.060 38.000 -0.042 0.000 1.396 92 I HN 0.271 nan 8.210 nan 0.000 0.543 93 T N 0.309 114.792 114.554 -0.117 0.000 3.044 93 T HA 0.201 4.551 4.350 0.000 0.000 0.260 93 T C 0.238 174.649 174.700 -0.483 0.000 1.019 93 T CA -0.144 61.787 62.100 -0.281 0.000 0.921 93 T CB -0.302 68.369 68.868 -0.327 0.000 1.053 93 T HN 0.525 nan 8.240 nan 0.000 0.533 94 H N 0.838 119.849 119.070 -0.098 0.000 2.792 94 H HA 0.667 5.223 4.556 0.000 0.000 0.298 94 H C -1.315 173.889 175.328 -0.206 0.000 1.042 94 H CA -0.757 55.201 56.048 -0.150 0.000 1.300 94 H CB 1.238 30.983 29.762 -0.029 0.000 1.431 94 H HN 0.116 nan 8.280 nan 0.000 0.496 95 L N 4.062 125.088 121.223 -0.329 0.000 2.406 95 L HA 0.407 4.747 4.340 0.000 0.000 0.272 95 L C -1.859 174.749 176.870 -0.436 0.000 0.980 95 L CA -0.663 54.027 54.840 -0.250 0.000 0.831 95 L CB 0.605 42.578 42.059 -0.143 0.000 1.253 95 L HN 0.485 nan 8.230 nan 0.000 0.406 96 Y N 3.908 124.251 120.300 0.072 0.000 2.447 96 Y HA 0.540 5.090 4.550 0.000 0.000 0.325 96 Y C 0.043 175.983 175.900 0.066 0.000 0.976 96 Y CA -0.561 57.580 58.100 0.070 0.000 1.280 96 Y CB 1.336 39.846 38.460 0.084 0.000 1.104 96 Y HN 0.498 nan 8.280 nan 0.000 0.486 97 Q N 0.851 120.746 119.800 0.159 0.000 2.215 97 Q HA 0.507 4.847 4.340 0.000 0.000 0.256 97 Q C 0.689 176.756 176.000 0.111 0.000 0.972 97 Q CA -0.305 55.569 55.803 0.119 0.000 0.889 97 Q CB 1.957 30.742 28.738 0.078 0.000 1.281 97 Q HN 0.992 nan 8.270 nan 0.000 0.456 98 G N 1.411 110.265 108.800 0.090 0.000 2.176 98 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 98 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 98 G C -0.178 174.766 174.900 0.073 0.000 1.024 98 G CA 0.589 45.733 45.100 0.072 0.000 0.755 98 G HN 0.435 nan 8.290 nan 0.000 0.507 99 Q N -0.183 119.669 119.800 0.086 0.000 2.341 99 Q HA 0.757 5.097 4.340 0.000 0.000 0.268 99 Q C 0.822 176.858 176.000 0.061 0.000 1.013 99 Q CA 0.005 55.854 55.803 0.077 0.000 0.798 99 Q CB 1.493 30.292 28.738 0.102 0.000 1.253 99 Q HN 0.070 nan 8.270 nan 0.000 0.457 100 S N 2.603 118.327 115.700 0.040 0.000 2.524 100 S HA 0.128 4.598 4.470 0.000 0.000 0.222 100 S C 0.287 174.895 174.600 0.013 0.000 1.040 100 S CA -0.244 57.974 58.200 0.030 0.000 0.915 100 S CB 0.254 63.468 63.200 0.024 0.000 0.831 100 S HN 0.631 nan 8.310 nan 0.000 0.492 101 N N 2.775 121.480 118.700 0.008 0.000 2.807 101 N HA 0.154 4.894 4.740 0.000 0.000 0.259 101 N C 0.528 176.030 175.510 -0.013 0.000 1.149 101 N CA 0.083 53.128 53.050 -0.008 0.000 1.042 101 N CB 0.089 38.571 38.487 -0.008 0.000 1.367 101 N HN 0.198 nan 8.380 nan 0.000 0.516 102 K N 1.713 122.101 120.400 -0.020 0.000 2.515 102 K HA 0.001 4.321 4.320 0.000 0.000 0.196 102 K C 1.299 177.885 176.600 -0.023 0.000 1.038 102 K CA 0.489 56.767 56.287 -0.015 0.000 0.967 102 K CB 0.288 32.782 32.500 -0.010 0.000 0.780 102 K HN 0.490 nan 8.250 nan 0.000 0.483 103 L N 0.563 121.766 121.223 -0.034 0.000 2.141 103 L HA -0.146 4.195 4.340 0.000 0.000 0.209 103 L C 2.166 179.061 176.870 0.040 0.000 1.094 103 L CA 0.949 55.801 54.840 0.020 0.000 0.763 103 L CB -0.301 41.748 42.059 -0.016 0.000 0.908 103 L HN 0.153 nan 8.230 nan 0.000 0.437 104 I N -0.124 120.435 120.570 -0.018 0.000 2.142 104 I HA -0.282 3.888 4.170 0.000 0.000 0.240 104 I C 2.792 178.827 176.117 -0.137 0.000 1.078 104 I CA 1.289 62.557 61.300 -0.053 0.000 1.343 104 I CB -0.433 37.543 38.000 -0.040 0.000 1.046 104 I HN 0.180 nan 8.210 nan 0.000 0.405 105 A N 0.349 123.037 122.820 -0.221 0.000 1.933 105 A HA -0.258 4.062 4.320 0.000 0.000 0.218 105 A C 2.285 179.608 177.584 -0.434 0.000 1.175 105 A CA 1.458 53.130 52.037 -0.607 0.000 0.628 105 A CB -1.025 17.589 19.000 -0.643 0.000 0.814 105 A HN 0.495 nan 8.150 nan 0.000 0.444 106 F N 0.981 120.768 119.950 -0.272 0.000 2.146 106 F HA -0.156 4.372 4.527 0.000 0.000 0.298 106 F C 2.521 178.242 175.800 -0.131 0.000 1.096 106 F CA 1.857 59.762 58.000 -0.157 0.000 1.275 106 F CB -0.020 38.912 39.000 -0.114 0.000 1.008 106 F HN 0.210 nan 8.300 nan 0.000 0.480 107 S N -0.285 115.294 115.700 -0.202 0.000 2.383 107 S HA -0.215 4.255 4.470 0.000 0.000 0.227 107 S C 1.523 175.991 174.600 -0.220 0.000 1.026 107 S CA 1.403 59.451 58.200 -0.254 0.000 0.981 107 S CB -0.487 62.650 63.200 -0.105 0.000 0.818 107 S HN 0.545 nan 8.310 nan 0.000 0.472 108 D N 1.436 121.729 120.400 -0.178 0.000 2.144 108 D HA -0.052 4.588 4.640 0.000 0.000 0.199 108 D C 1.822 178.075 176.300 -0.077 0.000 0.984 108 D CA 0.852 54.789 54.000 -0.104 0.000 0.834 108 D CB -0.232 40.519 40.800 -0.081 0.000 0.955 108 D HN 0.259 nan 8.370 nan 0.000 0.465 109 L N -0.133 121.005 121.223 -0.140 0.000 2.046 109 L HA -0.119 4.221 4.340 0.000 0.000 0.208 109 L C 2.396 179.155 176.870 -0.185 0.000 1.077 109 L CA 0.747 55.532 54.840 -0.092 0.000 0.747 109 L CB -0.230 41.785 42.059 -0.072 0.000 0.896 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 L N -1.102 119.927 121.223 -0.324 0.000 2.201 110 L HA -0.156 4.184 4.340 0.000 0.000 0.212 110 L C 2.555 179.321 176.870 -0.174 0.000 1.105 110 L CA 0.709 55.370 54.840 -0.297 0.000 0.775 110 L CB -0.515 41.283 42.059 -0.435 0.000 0.913 110 L HN 0.289 nan 8.230 nan 0.000 0.440 111 E N 0.792 120.908 120.200 -0.140 0.000 2.028 111 E HA -0.168 4.182 4.350 0.000 0.000 0.190 111 E C 2.153 178.725 176.600 -0.046 0.000 0.984 111 E CA 1.124 57.476 56.400 -0.080 0.000 0.800 111 E CB 0.010 29.674 29.700 -0.060 0.000 0.758 111 E HN 0.449 nan 8.360 nan 0.000 0.448 112 K N 0.299 120.684 120.400 -0.024 0.000 2.097 112 K HA -0.005 4.315 4.320 0.000 0.000 0.205 112 K C 1.969 178.569 176.600 -0.001 0.000 1.050 112 K CA 0.663 56.958 56.287 0.014 0.000 0.938 112 K CB 0.052 32.599 32.500 0.077 0.000 0.718 112 K HN 0.048 nan 8.250 nan 0.000 0.442 113 L N 0.280 121.475 121.223 -0.046 0.000 2.667 113 L HA 0.251 4.591 4.340 0.000 0.000 0.232 113 L C 0.094 176.931 176.870 -0.055 0.000 1.138 113 L CA -0.399 54.406 54.840 -0.058 0.000 0.921 113 L CB 0.241 42.227 42.059 -0.121 0.000 1.180 113 L HN 0.059 nan 8.230 nan 0.000 0.487 114 A N 1.470 124.257 122.820 -0.055 0.000 2.261 114 A HA -0.244 4.076 4.320 0.000 0.000 0.282 114 A C -0.128 177.424 177.584 -0.054 0.000 1.403 114 A CA 0.868 52.874 52.037 -0.051 0.000 0.753 114 A CB -1.736 17.245 19.000 -0.033 0.000 1.125 114 A HN 0.467 nan 8.150 nan 0.000 0.358 115 I N -0.094 120.431 120.570 -0.075 0.000 2.582 115 I HA 0.684 4.854 4.170 0.000 0.000 0.292 115 I C 0.408 176.483 176.117 -0.069 0.000 1.066 115 I CA -0.359 60.903 61.300 -0.064 0.000 1.053 115 I CB 1.818 39.778 38.000 -0.066 0.000 1.241 115 I HN 0.802 nan 8.210 nan 0.000 0.421 116 A N 8.911 131.708 122.820 -0.039 0.000 2.425 116 A HA 0.443 4.763 4.320 0.000 0.000 0.249 116 A C -1.815 175.768 177.584 -0.002 0.000 1.084 116 A CA -1.107 50.915 52.037 -0.025 0.000 0.781 116 A CB -0.191 18.802 19.000 -0.011 0.000 1.019 116 A HN 0.664 nan 8.150 nan 0.000 0.490 117 P HA -0.216 nan 4.420 nan 0.000 0.218 117 P C 0.998 178.349 177.300 0.086 0.000 1.148 117 P CA 1.539 64.700 63.100 0.101 0.000 0.822 117 P CB 0.070 31.843 31.700 0.123 0.000 0.784 118 E N -0.212 120.015 120.200 0.045 0.000 2.338 118 E HA -0.128 4.222 4.350 0.000 0.000 0.197 118 E C 0.774 177.395 176.600 0.034 0.000 1.007 118 E CA 0.790 57.211 56.400 0.035 0.000 0.849 118 E CB -0.963 28.750 29.700 0.021 0.000 0.774 118 E HN 0.265 nan 8.360 nan 0.000 0.506 119 N N 0.940 119.661 118.700 0.034 0.000 2.268 119 N HA 0.100 4.840 4.740 0.000 0.000 0.204 119 N C -0.481 175.056 175.510 0.045 0.000 1.124 119 N CA 0.064 53.131 53.050 0.029 0.000 0.838 119 N CB 1.217 39.712 38.487 0.013 0.000 0.994 119 N HN -0.012 nan 8.380 nan 0.000 0.489 120 V N 0.804 120.764 119.914 0.077 0.000 2.483 120 V HA 0.689 4.809 4.120 0.000 0.000 0.295 120 V C 0.061 176.223 176.094 0.112 0.000 1.035 120 V CA -1.143 61.227 62.300 0.118 0.000 0.896 120 V CB 1.551 33.508 31.823 0.224 0.000 0.986 120 V HN 0.107 nan 8.190 nan 0.000 0.447 121 A N 4.247 127.131 122.820 0.107 0.000 2.337 121 A HA 0.834 5.154 4.320 0.000 0.000 0.329 121 A C -1.453 176.223 177.584 0.153 0.000 1.146 121 A CA -0.532 51.569 52.037 0.108 0.000 0.800 121 A CB 1.042 20.082 19.000 0.067 0.000 1.220 121 A HN 0.877 nan 8.150 nan 0.000 0.472 122 Y N 1.455 121.768 120.300 0.022 0.000 2.421 122 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 122 Y C -1.108 174.814 175.900 0.037 0.000 0.996 122 Y CA -0.650 57.458 58.100 0.012 0.000 1.046 122 Y CB 2.106 40.530 38.460 -0.059 0.000 1.226 122 Y HN 0.476 nan 8.280 nan 0.000 0.445 123 V N 6.083 125.891 119.914 -0.177 0.000 2.334 123 V HA 0.755 4.875 4.120 0.000 0.000 0.281 123 V C 0.224 176.307 176.094 -0.017 0.000 1.016 123 V CA -0.154 62.133 62.300 -0.021 0.000 0.832 123 V CB 0.800 32.594 31.823 -0.047 0.000 0.999 123 V HN 0.934 nan 8.190 nan 0.000 0.439 124 G N 2.507 111.455 108.800 0.248 0.000 2.714 124 G HA2 0.660 4.620 3.960 0.000 0.000 0.292 124 G HA3 0.660 4.620 3.960 0.000 0.000 0.292 124 G C -0.150 174.851 174.900 0.168 0.000 1.308 124 G CA 0.082 45.361 45.100 0.299 0.000 0.964 124 G HN 0.625 nan 8.290 nan 0.000 0.484 125 D N -1.737 118.749 120.400 0.143 0.000 2.453 125 D HA 0.103 4.743 4.640 0.000 0.000 0.256 125 D C -0.766 175.594 176.300 0.101 0.000 1.152 125 D CA 0.078 54.137 54.000 0.098 0.000 0.818 125 D CB 1.124 41.966 40.800 0.070 0.000 1.259 125 D HN 0.247 nan 8.370 nan 0.000 0.531 126 D N -0.050 120.408 120.400 0.098 0.000 2.552 126 D HA 0.317 4.957 4.640 0.000 0.000 0.239 126 D C 1.520 177.840 176.300 0.034 0.000 1.139 126 D CA -0.676 53.354 54.000 0.051 0.000 0.914 126 D CB 2.167 42.980 40.800 0.023 0.000 1.461 126 D HN -0.160 nan 8.370 nan 0.000 0.462 127 L N 1.198 122.391 121.223 -0.050 0.000 2.189 127 L HA -0.137 4.203 4.340 0.000 0.000 0.214 127 L C 2.249 179.143 176.870 0.042 0.000 1.097 127 L CA 0.731 55.557 54.840 -0.022 0.000 0.764 127 L CB -0.342 41.650 42.059 -0.111 0.000 0.900 127 L HN 0.470 nan 8.230 nan 0.000 0.436 128 I N 0.016 120.596 120.570 0.018 0.000 2.700 128 I HA -0.255 3.915 4.170 0.000 0.000 0.261 128 I C 1.781 177.907 176.117 0.015 0.000 1.219 128 I CA 1.445 62.757 61.300 0.019 0.000 1.463 128 I CB -0.307 37.704 38.000 0.017 0.000 1.092 128 I HN 0.210 nan 8.210 nan 0.000 0.452 129 D N -0.795 119.633 120.400 0.047 0.000 2.323 129 D HA -0.176 4.465 4.640 0.000 0.000 0.209 129 D C 1.746 177.941 176.300 -0.175 0.000 0.973 129 D CA 0.437 54.423 54.000 -0.023 0.000 0.874 129 D CB -0.316 40.602 40.800 0.198 0.000 0.930 129 D HN 0.566 nan 8.370 nan 0.000 0.521 130 W N 2.217 123.401 121.300 -0.194 0.000 2.355 130 W HA -0.106 4.554 4.660 -0.000 0.000 0.309 130 W C -1.256 175.115 176.519 -0.247 0.000 1.206 130 W CA 0.860 58.087 57.345 -0.197 0.000 1.284 130 W CB -0.994 28.396 29.460 -0.116 0.000 1.145 130 W HN -0.003 nan 8.180 nan 0.000 0.502 131 P HA -0.233 nan 4.420 nan 0.000 0.216 131 P C 1.802 178.709 177.300 -0.655 0.000 1.154 131 P CA 2.251 65.063 63.100 -0.481 0.000 0.865 131 P CB -0.281 31.270 31.700 -0.247 0.000 0.789 132 V N -1.466 118.011 119.914 -0.728 0.000 2.323 132 V HA -0.207 3.913 4.120 0.000 0.000 0.244 132 V C 2.432 177.915 176.094 -1.018 0.000 1.041 132 V CA 1.731 63.426 62.300 -1.008 0.000 1.025 132 V CB -1.117 30.032 31.823 -1.124 0.000 0.656 132 V HN 0.063 nan 8.190 nan 0.000 0.451 133 M N -0.198 118.822 119.600 -0.968 0.000 2.144 133 M HA -0.277 4.203 4.480 0.000 0.000 0.260 133 M C 2.238 178.046 176.300 -0.819 0.000 1.067 133 M CA 2.132 57.027 55.300 -0.674 0.000 1.095 133 M CB -0.502 31.939 32.600 -0.265 0.000 1.365 133 M HN 0.420 nan 8.290 nan 0.000 0.406 134 E N 0.599 119.956 120.200 -1.406 0.000 2.118 134 E HA -0.222 4.128 4.350 0.000 0.000 0.195 134 E C 1.532 177.797 176.600 -0.559 0.000 0.992 134 E CA 1.296 56.941 56.400 -1.258 0.000 0.804 134 E CB 0.137 29.042 29.700 -1.325 0.000 0.741 134 E HN 0.476 nan 8.360 nan 0.000 0.458 135 K N 0.312 120.408 120.400 -0.507 0.000 2.379 135 K HA 0.056 4.376 4.320 0.000 0.000 0.194 135 K C 0.680 177.198 176.600 -0.136 0.000 1.031 135 K CA 0.253 56.380 56.287 -0.267 0.000 1.037 135 K CB 0.934 33.303 32.500 -0.217 0.000 0.824 135 K HN 0.071 nan 8.250 nan 0.000 0.516 136 V N -2.710 117.093 119.914 -0.185 0.000 3.134 136 V HA 0.407 4.527 4.120 0.000 0.000 0.313 136 V C 1.376 177.470 176.094 0.000 0.000 1.069 136 V CA -0.334 61.947 62.300 -0.031 0.000 1.048 136 V CB 1.160 32.969 31.823 -0.023 0.000 1.119 136 V HN 0.133 nan 8.190 nan 0.000 0.461 137 G N 0.849 109.675 108.800 0.042 0.000 2.421 137 G HA2 -0.043 3.917 3.960 0.000 0.000 0.216 137 G HA3 -0.043 3.917 3.960 0.000 0.000 0.216 137 G C 0.395 175.320 174.900 0.042 0.000 1.171 137 G CA 1.272 46.395 45.100 0.037 0.000 0.775 137 G HN 0.841 nan 8.290 nan 0.000 0.543 138 L N 1.643 122.899 121.223 0.056 0.000 2.377 138 L HA 0.547 4.887 4.340 0.000 0.000 0.270 138 L C -0.018 176.915 176.870 0.105 0.000 0.991 138 L CA -0.776 54.108 54.840 0.074 0.000 0.851 138 L CB 1.861 43.956 42.059 0.060 0.000 1.218 138 L HN 0.089 nan 8.230 nan 0.000 0.420 139 S N 3.967 119.739 115.700 0.120 0.000 2.513 139 S HA 0.821 5.291 4.470 0.000 0.000 0.276 139 S C -0.387 174.336 174.600 0.205 0.000 1.254 139 S CA -0.629 57.669 58.200 0.164 0.000 1.053 139 S CB 1.460 64.765 63.200 0.175 0.000 0.958 139 S HN 0.409 nan 8.310 nan 0.000 0.491 140 V N 2.001 122.046 119.914 0.219 0.000 2.588 140 V HA 0.803 4.923 4.120 0.000 0.000 0.304 140 V C 0.082 176.270 176.094 0.156 0.000 1.042 140 V CA -0.796 61.620 62.300 0.194 0.000 0.877 140 V CB 1.409 33.349 31.823 0.196 0.000 0.996 140 V HN 1.192 nan 8.190 nan 0.000 0.425 141 A N 3.977 126.845 122.820 0.081 0.000 2.318 141 A HA 0.826 5.146 4.320 0.000 0.000 0.324 141 A C -0.092 177.478 177.584 -0.023 0.000 1.170 141 A CA -0.597 51.470 52.037 0.049 0.000 0.810 141 A CB 1.446 20.466 19.000 0.033 0.000 1.198 141 A HN 1.495 nan 8.150 nan 0.000 0.484 142 V N 0.833 120.745 119.914 -0.003 0.000 3.139 142 V HA 0.390 4.510 4.120 0.000 0.000 0.307 142 V C 1.466 177.527 176.094 -0.055 0.000 1.095 142 V CA 0.478 62.759 62.300 -0.032 0.000 1.160 142 V CB -0.011 31.811 31.823 -0.002 0.000 1.003 142 V HN 1.521 nan 8.190 nan 0.000 0.489 143 A N 2.551 125.329 122.820 -0.070 0.000 1.948 143 A HA -0.175 4.145 4.320 0.000 0.000 0.220 143 A C 1.483 179.038 177.584 -0.047 0.000 1.177 143 A CA 1.978 53.973 52.037 -0.070 0.000 0.636 143 A CB -0.824 18.144 19.000 -0.054 0.000 0.815 143 A HN 1.233 nan 8.150 nan 0.000 0.449 144 D N -0.884 119.498 120.400 -0.030 0.000 2.525 144 D HA 0.495 5.135 4.640 0.000 0.000 0.229 144 D C 0.408 176.701 176.300 -0.012 0.000 1.202 144 D CA 0.246 54.231 54.000 -0.025 0.000 0.828 144 D CB -0.748 40.042 40.800 -0.017 0.000 1.008 144 D HN 0.400 nan 8.370 nan 0.000 0.493 145 A N 0.668 123.485 122.820 -0.004 0.000 2.475 145 A HA 0.043 4.363 4.320 0.000 0.000 0.239 145 A C 0.517 178.122 177.584 0.035 0.000 1.087 145 A CA -0.261 51.795 52.037 0.030 0.000 0.779 145 A CB -0.138 18.884 19.000 0.036 0.000 1.036 145 A HN 0.531 nan 8.150 nan 0.000 0.506 146 H N 1.665 120.725 119.070 -0.017 0.000 3.094 146 H HA 0.002 4.558 4.556 0.000 0.000 0.320 146 H C -1.645 173.659 175.328 -0.041 0.000 1.000 146 H CA -0.680 55.353 56.048 -0.026 0.000 1.413 146 H CB 0.635 30.385 29.762 -0.020 0.000 1.405 146 H HN 0.243 nan 8.280 nan 0.000 0.586 147 P HA -0.166 nan 4.420 nan 0.000 0.218 147 P C 1.633 178.871 177.300 -0.102 0.000 1.146 147 P CA 1.130 64.085 63.100 -0.242 0.000 0.820 147 P CB 0.162 31.675 31.700 -0.312 0.000 0.778 148 L N -2.277 118.983 121.223 0.062 0.000 2.418 148 L HA -0.033 4.307 4.340 0.000 0.000 0.218 148 L C 2.112 178.973 176.870 -0.015 0.000 1.125 148 L CA 0.389 55.280 54.840 0.085 0.000 0.835 148 L CB -0.422 41.743 42.059 0.177 0.000 0.953 148 L HN 0.011 nan 8.230 nan 0.000 0.454 149 L N -0.245 121.000 121.223 0.038 0.000 2.209 149 L HA -0.041 4.299 4.340 0.000 0.000 0.207 149 L C 2.201 179.017 176.870 -0.092 0.000 1.094 149 L CA 1.345 56.148 54.840 -0.060 0.000 0.790 149 L CB -0.086 41.993 42.059 0.033 0.000 0.932 149 L HN 0.058 nan 8.230 nan 0.000 0.447 150 I N 0.486 121.021 120.570 -0.058 0.000 2.194 150 I HA -0.245 3.925 4.170 0.000 0.000 0.246 150 I C -0.400 175.666 176.117 -0.086 0.000 1.093 150 I CA 1.408 62.669 61.300 -0.065 0.000 1.355 150 I CB -1.384 36.577 38.000 -0.065 0.000 1.046 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 P HA -0.067 nan 4.420 nan 0.000 0.225 151 P C 1.272 178.489 177.300 -0.139 0.000 1.156 151 P CA 1.160 64.196 63.100 -0.108 0.000 0.787 151 P CB -0.033 31.601 31.700 -0.111 0.000 0.802 152 R N -0.482 119.871 120.500 -0.245 0.000 2.200 152 R HA 0.246 4.586 4.340 0.000 0.000 0.208 152 R C 1.080 177.316 176.300 -0.107 0.000 1.033 152 R CA 0.148 56.008 56.100 -0.400 0.000 1.000 152 R CB -0.320 29.314 30.300 -1.110 0.000 0.906 152 R HN 0.125 nan 8.270 nan 0.000 0.462 153 A N 1.276 124.099 122.820 0.005 0.000 2.332 153 A HA 0.062 4.382 4.320 0.000 0.000 0.258 153 A C 0.197 177.862 177.584 0.135 0.000 1.087 153 A CA -0.450 51.679 52.037 0.154 0.000 0.802 153 A CB 0.421 19.494 19.000 0.121 0.000 1.042 153 A HN 0.034 nan 8.150 nan 0.000 0.489 154 D N -1.036 119.469 120.400 0.176 0.000 2.149 154 D HA -0.010 4.630 4.640 0.000 0.000 0.201 154 D C -0.299 176.127 176.300 0.209 0.000 0.972 154 D CA 1.906 56.003 54.000 0.162 0.000 0.835 154 D CB 0.003 40.893 40.800 0.150 0.000 0.966 154 D HN 0.499 nan 8.370 nan 0.000 0.476 155 Y N 0.477 120.809 120.300 0.053 0.000 2.406 155 Y HA 0.396 4.946 4.550 0.000 0.000 0.340 155 Y C -1.262 174.656 175.900 0.029 0.000 0.975 155 Y CA -1.132 56.988 58.100 0.034 0.000 1.056 155 Y CB 1.570 40.045 38.460 0.026 0.000 1.210 155 Y HN -0.397 nan 8.280 nan 0.000 0.448 156 V N 5.888 125.478 119.914 -0.540 0.000 2.370 156 V HA 0.306 4.426 4.120 0.000 0.000 0.279 156 V C 0.226 175.775 176.094 -0.909 0.000 1.029 156 V CA -0.544 61.447 62.300 -0.514 0.000 0.870 156 V CB 1.373 33.043 31.823 -0.255 0.000 0.984 156 V HN 0.908 nan 8.190 nan 0.000 0.451 157 T N 2.881 117.060 114.554 -0.625 0.000 2.856 157 T HA 0.177 4.527 4.350 0.000 0.000 0.306 157 T C 0.976 175.518 174.700 -0.263 0.000 1.062 157 T CA -0.097 61.729 62.100 -0.456 0.000 1.083 157 T CB 0.906 69.664 68.868 -0.184 0.000 0.984 157 T HN 0.526 nan 8.240 nan 0.000 0.542 158 R N 0.541 120.959 120.500 -0.137 0.000 2.173 158 R HA 0.330 4.670 4.340 0.000 0.000 0.208 158 R C 0.441 176.745 176.300 0.007 0.000 1.035 158 R CA 0.452 56.540 56.100 -0.021 0.000 1.004 158 R CB -0.027 30.335 30.300 0.104 0.000 0.917 158 R HN 0.594 nan 8.270 nan 0.000 0.462 159 I N 0.667 121.233 120.570 -0.006 0.000 2.428 159 I HA 0.335 4.505 4.170 0.000 0.000 0.296 159 I C 0.507 176.623 176.117 -0.002 0.000 0.985 159 I CA -1.448 59.868 61.300 0.027 0.000 1.260 159 I CB 1.039 39.078 38.000 0.066 0.000 1.389 159 I HN 0.040 nan 8.210 nan 0.000 0.484 160 A N 4.124 126.951 122.820 0.012 0.000 2.313 160 A HA 0.579 4.899 4.320 0.000 0.000 0.261 160 A C 0.744 178.335 177.584 0.012 0.000 1.090 160 A CA -0.155 51.885 52.037 0.005 0.000 0.807 160 A CB -0.024 18.980 19.000 0.007 0.000 1.055 160 A HN 0.896 nan 8.150 nan 0.000 0.492 161 G N -0.841 107.965 108.800 0.010 0.000 2.272 161 G HA2 0.489 4.449 3.960 0.000 0.000 0.247 161 G HA3 0.489 4.449 3.960 0.000 0.000 0.247 161 G C 1.215 176.129 174.900 0.023 0.000 1.272 161 G CA 0.566 45.677 45.100 0.018 0.000 0.921 161 G HN 2.308 nan 8.290 nan 0.000 0.495 162 G N 1.955 110.777 108.800 0.036 0.000 2.184 162 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 162 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 162 G C 1.199 176.130 174.900 0.051 0.000 0.975 162 G CA 0.923 46.050 45.100 0.044 0.000 0.642 162 G HN 1.020 nan 8.290 nan 0.000 0.536 163 R N 0.062 120.591 120.500 0.048 0.000 2.472 163 R HA 0.485 4.825 4.340 0.000 0.000 0.279 163 R C 1.564 177.905 176.300 0.069 0.000 0.953 163 R CA 1.162 57.294 56.100 0.053 0.000 1.088 163 R CB 0.088 30.414 30.300 0.043 0.000 1.197 163 R HN 1.321 nan 8.270 nan 0.000 0.536 164 G N -0.953 107.890 108.800 0.071 0.000 2.155 164 G HA2 -0.176 3.784 3.960 0.000 0.000 0.130 164 G HA3 -0.176 3.784 3.960 0.000 0.000 0.130 164 G C 0.676 175.610 174.900 0.058 0.000 1.027 164 G CA 0.006 45.158 45.100 0.087 0.000 0.705 164 G HN 0.308 nan 8.290 nan 0.000 0.496 165 A N -0.173 122.664 122.820 0.029 0.000 1.902 165 A HA 0.253 4.573 4.320 0.000 0.000 0.217 165 A C 2.530 180.107 177.584 -0.011 0.000 1.181 165 A CA 2.526 54.555 52.037 -0.013 0.000 0.623 165 A CB -0.397 18.599 19.000 -0.007 0.000 0.818 165 A HN 1.059 nan 8.150 nan 0.000 0.443 166 V N 0.121 120.048 119.914 0.023 0.000 2.407 166 V HA -0.234 3.886 4.120 0.000 0.000 0.248 166 V C 2.676 178.789 176.094 0.032 0.000 1.055 166 V CA 2.328 64.644 62.300 0.027 0.000 1.049 166 V CB -0.811 31.038 31.823 0.044 0.000 0.662 166 V HN 0.662 nan 8.190 nan 0.000 0.455 167 R N 0.919 121.453 120.500 0.057 0.000 2.081 167 R HA -0.199 4.141 4.340 0.000 0.000 0.235 167 R C 2.231 178.566 176.300 0.059 0.000 1.131 167 R CA 2.214 58.371 56.100 0.095 0.000 0.960 167 R CB -0.709 29.682 30.300 0.152 0.000 0.856 167 R HN 0.655 nan 8.270 nan 0.000 0.436 168 E N -0.535 119.618 120.200 -0.078 0.000 2.058 168 E HA -0.172 4.178 4.350 0.000 0.000 0.194 168 E C 1.701 178.190 176.600 -0.186 0.000 0.997 168 E CA 1.866 58.008 56.400 -0.430 0.000 0.801 168 E CB 0.020 29.265 29.700 -0.759 0.000 0.746 168 E HN 0.243 nan 8.360 nan 0.000 0.450 169 V N 0.471 120.347 119.914 -0.063 0.000 2.358 169 V HA -0.304 3.816 4.120 0.000 0.000 0.246 169 V C 2.597 178.689 176.094 -0.003 0.000 1.047 169 V CA 1.590 63.887 62.300 -0.006 0.000 1.035 169 V CB -0.494 31.349 31.823 0.034 0.000 0.658 169 V HN 0.536 nan 8.190 nan 0.000 0.452 170 C N 0.197 119.505 119.300 0.014 0.000 2.413 170 C HA -0.181 4.279 4.460 0.000 0.000 0.276 170 C C 2.559 177.575 174.990 0.044 0.000 1.248 170 C CA 1.059 60.093 59.018 0.027 0.000 1.742 170 C CB -1.074 26.689 27.740 0.039 0.000 2.017 170 C HN 0.601 nan 8.230 nan 0.000 0.481 171 D N 0.443 120.890 120.400 0.079 0.000 2.117 171 D HA -0.116 4.524 4.640 0.000 0.000 0.197 171 D C 1.913 178.262 176.300 0.082 0.000 0.987 171 D CA 0.975 55.052 54.000 0.128 0.000 0.829 171 D CB -0.574 40.395 40.800 0.282 0.000 0.961 171 D HN 0.393 nan 8.370 nan 0.000 0.460 172 L N 0.657 121.897 121.223 0.028 0.000 2.017 172 L HA -0.114 4.226 4.340 0.000 0.000 0.208 172 L C 2.230 179.081 176.870 -0.031 0.000 1.073 172 L CA 1.392 56.213 54.840 -0.031 0.000 0.745 172 L CB -0.559 41.411 42.059 -0.148 0.000 0.894 172 L HN -0.005 nan 8.230 nan 0.000 0.432 173 L N -1.056 120.153 121.223 -0.024 0.000 2.012 173 L HA -0.264 4.076 4.340 0.000 0.000 0.210 173 L C 2.594 179.463 176.870 -0.003 0.000 1.073 173 L CA 1.606 56.437 54.840 -0.015 0.000 0.748 173 L CB -0.742 41.313 42.059 -0.007 0.000 0.891 173 L HN 0.333 nan 8.230 nan 0.000 0.431 174 L N -0.625 120.603 121.223 0.009 0.000 2.046 174 L HA -0.242 4.098 4.340 0.000 0.000 0.208 174 L C 2.609 179.489 176.870 0.016 0.000 1.077 174 L CA 0.889 55.737 54.840 0.014 0.000 0.747 174 L CB -0.490 41.584 42.059 0.024 0.000 0.896 174 L HN 0.262 nan 8.230 nan 0.000 0.432 175 L N 0.303 121.539 121.223 0.022 0.000 2.017 175 L HA -0.148 4.192 4.340 0.000 0.000 0.208 175 L C 2.613 179.487 176.870 0.006 0.000 1.073 175 L CA 1.985 56.837 54.840 0.020 0.000 0.745 175 L CB -0.561 41.516 42.059 0.030 0.000 0.894 175 L HN 0.129 nan 8.230 nan 0.000 0.432 176 A N -1.268 121.549 122.820 -0.005 0.000 2.015 176 A HA -0.191 4.130 4.320 0.000 0.000 0.219 176 A C 2.074 179.655 177.584 -0.005 0.000 1.163 176 A CA 1.649 53.680 52.037 -0.011 0.000 0.646 176 A CB -0.470 18.515 19.000 -0.025 0.000 0.806 176 A HN 0.709 nan 8.150 nan 0.000 0.448 177 Q N -1.422 118.376 119.800 -0.002 0.000 2.280 177 Q HA 0.309 4.649 4.340 0.000 0.000 0.201 177 Q C 0.752 176.754 176.000 0.002 0.000 0.890 177 Q CA 0.192 55.994 55.803 -0.000 0.000 0.947 177 Q CB 0.320 29.058 28.738 -0.001 0.000 1.081 177 Q HN 0.779 nan 8.270 nan 0.000 0.502 178 G N 2.064 110.867 108.800 0.005 0.000 2.272 178 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 178 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 178 G C 0.297 175.202 174.900 0.008 0.000 1.067 178 G CA 0.550 45.654 45.100 0.007 0.000 0.902 178 G HN 0.340 nan 8.290 nan 0.000 0.500 179 K N -1.250 119.156 120.400 0.010 0.000 2.501 179 K HA 0.340 4.660 4.320 0.000 0.000 0.204 179 K C 1.827 178.437 176.600 0.017 0.000 1.067 179 K CA -0.405 55.888 56.287 0.010 0.000 1.060 179 K CB 0.433 32.935 32.500 0.004 0.000 0.873 179 K HN 0.212 nan 8.250 nan 0.000 0.540 180 L N 1.443 122.681 121.223 0.025 0.000 2.044 180 L HA 0.014 4.354 4.340 0.000 0.000 0.205 180 L C 0.348 177.243 176.870 0.042 0.000 1.075 180 L CA 1.847 56.711 54.840 0.039 0.000 0.747 180 L CB -0.050 42.037 42.059 0.047 0.000 0.903 180 L HN 0.085 nan 8.230 nan 0.000 0.435 181 D N 0.000 120.419 120.400 0.032 0.000 6.856 181 D HA 0.000 4.640 4.640 0.000 0.000 0.175 181 D CA 0.000 54.018 54.000 0.030 0.000 0.868 181 D CB 0.000 40.813 40.800 0.022 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683