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 1fro_1_C DATA FIRST_RESID 8 DATA SEQUENCE GGLTDEAALS CCSDADPSTK DFLLQQTMLR VKDPKKSLDF YTRVLGMTLI DATA SEQUENCE QKCDFPIMKF SLYFLAYEDK NDIPKEKDEK IAWALSRKAT LELTHNWGTE DATA SEQUENCE DDETQSYHNG NSDPRGFGHI GIAVPDVYSA CKRFEELGVK FVKKPDDGKM DATA SEQUENCE KGLAFIQDPD GYWIEILNPN KMATLM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.905 174.900 0.009 0.000 0.946 8 G CA 0.000 45.105 45.100 0.008 0.000 0.502 9 G N -1.472 107.334 108.800 0.009 0.000 2.731 9 G HA2 0.162 4.122 3.960 0.000 0.000 0.686 9 G HA3 0.162 4.122 3.960 0.000 0.000 0.686 9 G C -0.005 174.901 174.900 0.009 0.000 1.395 9 G CA -0.148 44.958 45.100 0.010 0.000 0.870 9 G HN 1.211 nan 8.290 nan 0.000 0.591 10 L N 1.032 122.260 121.223 0.009 0.000 2.453 10 L HA 0.537 4.877 4.340 0.000 0.000 0.261 10 L C 1.720 178.595 176.870 0.009 0.000 1.179 10 L CA -0.106 54.739 54.840 0.008 0.000 0.813 10 L CB 0.607 42.671 42.059 0.008 0.000 1.110 10 L HN 0.985 nan 8.230 nan 0.000 0.466 11 T N -3.619 110.940 114.554 0.008 0.000 2.881 11 T HA 0.152 4.502 4.350 0.000 0.000 0.278 11 T C 0.606 175.311 174.700 0.008 0.000 0.982 11 T CA -0.817 61.288 62.100 0.008 0.000 0.989 11 T CB 1.319 70.191 68.868 0.007 0.000 1.058 11 T HN 0.471 nan 8.240 nan 0.000 0.529 12 D N 0.558 120.963 120.400 0.008 0.000 2.144 12 D HA -0.069 4.571 4.640 0.000 0.000 0.199 12 D C 1.918 178.222 176.300 0.007 0.000 0.984 12 D CA 1.310 55.315 54.000 0.008 0.000 0.834 12 D CB -0.155 40.651 40.800 0.009 0.000 0.955 12 D HN 0.706 nan 8.370 nan 0.000 0.465 13 E N 0.896 121.099 120.200 0.006 0.000 2.072 13 E HA -0.021 4.329 4.350 0.000 0.000 0.191 13 E C 2.061 178.664 176.600 0.004 0.000 0.985 13 E CA 1.079 57.482 56.400 0.005 0.000 0.801 13 E CB -0.363 29.339 29.700 0.004 0.000 0.750 13 E HN 0.233 nan 8.360 nan 0.000 0.452 14 A N 1.078 123.901 122.820 0.005 0.000 1.933 14 A HA -0.051 4.269 4.320 0.000 0.000 0.218 14 A C 2.349 179.936 177.584 0.005 0.000 1.175 14 A CA 1.769 53.809 52.037 0.005 0.000 0.628 14 A CB -0.792 18.211 19.000 0.005 0.000 0.814 14 A HN 0.282 nan 8.150 nan 0.000 0.444 15 A N -0.095 122.729 122.820 0.006 0.000 1.873 15 A HA -0.010 4.310 4.320 0.000 0.000 0.215 15 A C 2.136 179.724 177.584 0.005 0.000 1.186 15 A CA 1.420 53.460 52.037 0.006 0.000 0.616 15 A CB -0.622 18.383 19.000 0.008 0.000 0.823 15 A HN 0.460 nan 8.150 nan 0.000 0.442 16 L N 0.684 121.910 121.223 0.005 0.000 2.131 16 L HA -0.173 4.167 4.340 0.000 0.000 0.210 16 L C 2.877 179.749 176.870 0.002 0.000 1.092 16 L CA 1.570 56.412 54.840 0.004 0.000 0.759 16 L CB -0.614 41.447 42.059 0.003 0.000 0.903 16 L HN 0.618 nan 8.230 nan 0.000 0.435 17 S N -1.552 114.149 115.700 0.002 0.000 2.474 17 S HA -0.140 4.330 4.470 0.000 0.000 0.235 17 S C 1.780 176.381 174.600 0.001 0.000 0.997 17 S CA 0.802 59.003 58.200 0.001 0.000 0.949 17 S CB -0.740 62.461 63.200 0.002 0.000 0.766 17 S HN 0.449 nan 8.310 nan 0.000 0.517 18 C N 1.087 120.388 119.300 0.002 0.000 2.673 18 C HA 0.420 4.880 4.460 0.000 0.000 0.264 18 C C 1.185 176.176 174.990 0.001 0.000 1.304 18 C CA -1.111 57.908 59.018 0.002 0.000 1.727 18 C CB -1.566 26.175 27.740 0.003 0.000 1.932 18 C HN 0.594 nan 8.230 nan 0.000 0.563 19 C N 1.691 120.992 119.300 0.001 0.000 2.401 19 C HA 0.596 5.056 4.460 0.000 0.000 0.365 19 C C 0.639 175.627 174.990 -0.004 0.000 1.250 19 C CA -0.006 59.012 59.018 -0.001 0.000 2.131 19 C CB 0.306 28.046 27.740 0.000 0.000 2.445 19 C HN 0.517 nan 8.230 nan 0.000 0.550 20 S N 1.156 116.852 115.700 -0.007 0.000 2.566 20 S HA 0.379 4.849 4.470 0.000 0.000 0.298 20 S C -0.789 173.802 174.600 -0.016 0.000 1.083 20 S CA -0.574 57.620 58.200 -0.011 0.000 0.978 20 S CB 1.026 64.219 63.200 -0.012 0.000 1.073 20 S HN 0.715 nan 8.310 nan 0.000 0.491 21 D N 1.900 122.289 120.400 -0.019 0.000 2.382 21 D HA 0.300 4.940 4.640 0.000 0.000 0.240 21 D C 0.190 176.468 176.300 -0.037 0.000 1.146 21 D CA 0.109 54.095 54.000 -0.024 0.000 0.897 21 D CB 0.754 41.540 40.800 -0.023 0.000 1.197 21 D HN 0.629 nan 8.370 nan 0.000 0.432 22 A N 2.110 124.902 122.820 -0.046 0.000 2.492 22 A HA -0.004 4.316 4.320 0.000 0.000 0.254 22 A C 0.540 178.072 177.584 -0.086 0.000 1.091 22 A CA -0.178 51.815 52.037 -0.073 0.000 0.768 22 A CB 0.147 19.098 19.000 -0.081 0.000 1.028 22 A HN 0.484 nan 8.150 nan 0.000 0.498 23 D N 3.144 123.482 120.400 -0.104 0.000 2.414 23 D HA 0.088 4.728 4.640 0.000 0.000 0.242 23 D C -1.484 174.737 176.300 -0.131 0.000 1.129 23 D CA -1.260 52.680 54.000 -0.101 0.000 0.885 23 D CB 1.081 41.822 40.800 -0.099 0.000 1.198 23 D HN 0.208 nan 8.370 nan 0.000 0.437 24 P HA -0.140 nan 4.420 nan 0.000 0.219 24 P C 1.254 178.479 177.300 -0.126 0.000 1.146 24 P CA 1.059 64.102 63.100 -0.095 0.000 0.808 24 P CB 0.086 31.751 31.700 -0.057 0.000 0.779 25 S N -1.752 113.865 115.700 -0.138 0.000 2.507 25 S HA -0.084 4.386 4.470 0.000 0.000 0.235 25 S C 1.573 175.960 174.600 -0.355 0.000 0.988 25 S CA 1.416 59.531 58.200 -0.142 0.000 0.944 25 S CB -1.606 61.547 63.200 -0.077 0.000 0.762 25 S HN 0.290 nan 8.310 nan 0.000 0.526 26 T N -1.841 112.370 114.554 -0.571 0.000 3.105 26 T HA 0.344 4.694 4.350 0.000 0.000 0.253 26 T C 1.228 175.495 174.700 -0.721 0.000 1.047 26 T CA -0.162 61.162 62.100 -1.293 0.000 0.944 26 T CB 0.011 68.261 68.868 -1.030 0.000 1.016 26 T HN 0.389 nan 8.240 nan 0.000 0.544 27 K N 1.623 121.828 120.400 -0.324 0.000 2.089 27 K HA -0.183 4.137 4.320 0.000 0.000 0.210 27 K C 0.799 177.379 176.600 -0.033 0.000 1.048 27 K CA 1.969 58.176 56.287 -0.133 0.000 0.926 27 K CB -0.127 32.329 32.500 -0.073 0.000 0.714 27 K HN 0.316 nan 8.250 nan 0.000 0.448 28 D N -0.178 120.258 120.400 0.060 0.000 2.424 28 D HA 0.044 4.684 4.640 0.000 0.000 0.220 28 D C -0.389 176.085 176.300 0.289 0.000 1.150 28 D CA -0.085 54.002 54.000 0.144 0.000 0.831 28 D CB 0.126 40.995 40.800 0.114 0.000 0.981 28 D HN -0.012 nan 8.370 nan 0.000 0.500 29 F N 1.586 121.531 119.950 -0.008 0.000 2.496 29 F HA 0.266 4.793 4.527 -0.000 0.000 0.344 29 F C 0.720 176.513 175.800 -0.012 0.000 1.155 29 F CA -0.953 57.041 58.000 -0.010 0.000 1.302 29 F CB 0.274 39.269 39.000 -0.008 0.000 1.159 29 F HN -0.134 nan 8.300 nan 0.000 0.595 30 L N 1.488 122.788 121.223 0.129 0.000 2.472 30 L HA 0.589 4.929 4.340 0.000 0.000 0.260 30 L C -1.439 175.445 176.870 0.024 0.000 0.963 30 L CA -1.097 53.782 54.840 0.064 0.000 0.829 30 L CB 1.474 43.549 42.059 0.028 0.000 1.348 30 L HN 0.284 nan 8.230 nan 0.000 0.408 31 L N 2.621 123.861 121.223 0.027 0.000 2.363 31 L HA 0.328 4.668 4.340 0.000 0.000 0.286 31 L C 1.241 178.109 176.870 -0.002 0.000 1.106 31 L CA 0.808 55.656 54.840 0.013 0.000 0.859 31 L CB 0.281 42.355 42.059 0.025 0.000 1.223 31 L HN 0.939 nan 8.230 nan 0.000 0.446 32 Q N 3.232 123.022 119.800 -0.017 0.000 2.250 32 Q HA 0.021 4.361 4.340 0.000 0.000 0.200 32 Q C -0.220 175.782 176.000 0.004 0.000 0.941 32 Q CA 0.931 56.721 55.803 -0.022 0.000 0.872 32 Q CB 0.552 29.266 28.738 -0.040 0.000 0.965 32 Q HN 0.872 nan 8.270 nan 0.000 0.480 33 Q N -1.958 117.845 119.800 0.005 0.000 2.630 33 Q HA 0.508 4.848 4.340 0.000 0.000 0.295 33 Q C -1.453 174.525 176.000 -0.036 0.000 0.944 33 Q CA -0.830 54.976 55.803 0.006 0.000 0.766 33 Q CB 1.344 30.115 28.738 0.055 0.000 1.471 33 Q HN -0.198 nan 8.270 nan 0.000 0.416 34 T N 1.952 116.459 114.554 -0.078 0.000 2.881 34 T HA 0.447 4.797 4.350 0.000 0.000 0.291 34 T C -1.025 173.541 174.700 -0.222 0.000 0.990 34 T CA -0.625 61.394 62.100 -0.134 0.000 0.976 34 T CB 1.232 70.037 68.868 -0.105 0.000 0.970 34 T HN 0.544 nan 8.240 nan 0.000 0.438 35 M N 5.127 124.566 119.600 -0.269 0.000 2.238 35 M HA 0.577 5.057 4.480 0.000 0.000 0.350 35 M C -1.838 174.202 176.300 -0.433 0.000 1.138 35 M CA -0.797 54.311 55.300 -0.319 0.000 1.040 35 M CB 0.259 32.698 32.600 -0.269 0.000 1.639 35 M HN 0.600 nan 8.290 nan 0.000 0.451 36 L N 4.839 125.789 121.223 -0.454 0.000 2.408 36 L HA 0.556 4.896 4.340 0.000 0.000 0.268 36 L C -0.277 176.358 176.870 -0.391 0.000 0.986 36 L CA -0.812 53.681 54.840 -0.578 0.000 0.820 36 L CB 2.500 44.076 42.059 -0.805 0.000 1.303 36 L HN 0.686 nan 8.230 nan 0.000 0.411 37 R N 1.760 122.017 120.500 -0.405 0.000 2.308 37 R HA 0.520 4.860 4.340 0.000 0.000 0.305 37 R C -0.704 175.419 176.300 -0.294 0.000 1.053 37 R CA -0.511 55.279 56.100 -0.517 0.000 0.957 37 R CB 1.562 31.190 30.300 -1.119 0.000 1.022 37 R HN 0.457 nan 8.270 nan 0.000 0.461 38 V N 0.153 120.079 119.914 0.020 0.000 2.540 38 V HA 0.299 4.419 4.120 0.000 0.000 0.302 38 V C 0.937 177.307 176.094 0.460 0.000 1.035 38 V CA -0.916 61.547 62.300 0.272 0.000 0.873 38 V CB 1.913 33.841 31.823 0.176 0.000 0.992 38 V HN 0.816 nan 8.190 nan 0.000 0.428 39 K N 2.015 122.687 120.400 0.454 0.000 2.025 39 K HA -0.070 4.250 4.320 0.000 0.000 0.207 39 K C 0.373 177.091 176.600 0.197 0.000 1.049 39 K CA 1.801 58.278 56.287 0.316 0.000 0.933 39 K CB 0.188 32.761 32.500 0.122 0.000 0.714 39 K HN 0.902 nan 8.250 nan 0.000 0.438 40 D N -0.425 120.018 120.400 0.072 0.000 2.469 40 D HA 0.157 4.797 4.640 0.000 0.000 0.251 40 D C -2.045 174.168 176.300 -0.144 0.000 1.173 40 D CA -2.350 51.613 54.000 -0.062 0.000 0.882 40 D CB 1.944 42.728 40.800 -0.027 0.000 1.129 40 D HN -0.029 nan 8.370 nan 0.000 0.549 41 P HA -0.118 nan 4.420 nan 0.000 0.222 41 P C 0.972 178.098 177.300 -0.290 0.000 1.147 41 P CA 0.710 63.572 63.100 -0.397 0.000 0.790 41 P CB 0.816 32.140 31.700 -0.626 0.000 0.780 42 K N 0.553 120.838 120.400 -0.192 0.000 2.025 42 K HA -0.083 4.237 4.320 0.000 0.000 0.207 42 K C 2.288 178.854 176.600 -0.056 0.000 1.049 42 K CA 1.325 57.548 56.287 -0.108 0.000 0.933 42 K CB -0.164 32.293 32.500 -0.072 0.000 0.714 42 K HN 0.141 nan 8.250 nan 0.000 0.438 43 K N 0.465 120.840 120.400 -0.042 0.000 2.057 43 K HA -0.048 4.272 4.320 0.000 0.000 0.206 43 K C 2.303 178.925 176.600 0.036 0.000 1.050 43 K CA 1.409 57.695 56.287 -0.003 0.000 0.935 43 K CB -0.012 32.480 32.500 -0.014 0.000 0.715 43 K HN -0.004 nan 8.250 nan 0.000 0.439 44 S N 1.617 117.337 115.700 0.032 0.000 2.368 44 S HA -0.067 4.403 4.470 0.000 0.000 0.224 44 S C 1.976 176.711 174.600 0.225 0.000 1.029 44 S CA 0.967 59.259 58.200 0.154 0.000 0.988 44 S CB -0.227 63.059 63.200 0.143 0.000 0.838 44 S HN 0.180 nan 8.310 nan 0.000 0.462 45 L N 1.214 122.465 121.223 0.047 0.000 2.083 45 L HA -0.169 4.171 4.340 0.000 0.000 0.209 45 L C 2.445 179.365 176.870 0.083 0.000 1.083 45 L CA 1.556 56.423 54.840 0.044 0.000 0.752 45 L CB -0.578 41.436 42.059 -0.074 0.000 0.899 45 L HN 0.308 nan 8.230 nan 0.000 0.433 46 D N -0.202 120.235 120.400 0.061 0.000 2.117 46 D HA -0.267 4.373 4.640 0.000 0.000 0.197 46 D C 2.038 178.368 176.300 0.049 0.000 0.987 46 D CA 1.183 55.213 54.000 0.049 0.000 0.829 46 D CB -0.060 40.765 40.800 0.041 0.000 0.961 46 D HN 0.207 nan 8.370 nan 0.000 0.460 47 F N -0.337 119.557 119.950 -0.093 0.000 2.075 47 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 47 F C 1.748 177.386 175.800 -0.270 0.000 1.113 47 F CA 1.436 59.306 58.000 -0.217 0.000 1.218 47 F CB -0.494 38.303 39.000 -0.339 0.000 0.984 47 F HN -0.003 nan 8.300 nan 0.000 0.472 48 Y N 0.465 120.846 120.300 0.135 0.000 2.352 48 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 48 Y C 2.776 178.630 175.900 -0.076 0.000 1.136 48 Y CA 1.726 59.833 58.100 0.012 0.000 1.227 48 Y CB -1.074 37.424 38.460 0.064 0.000 0.991 48 Y HN 0.254 nan 8.280 nan 0.000 0.545 49 T N -2.465 112.128 114.554 0.065 0.000 2.925 49 T HA -0.016 4.334 4.350 0.000 0.000 0.245 49 T C 1.997 176.694 174.700 -0.005 0.000 1.025 49 T CA 0.702 62.823 62.100 0.034 0.000 1.149 49 T CB -0.302 68.596 68.868 0.050 0.000 0.866 49 T HN 0.162 nan 8.240 nan 0.000 0.437 50 R N 0.581 121.061 120.500 -0.033 0.000 2.057 50 R HA 0.032 4.372 4.340 0.000 0.000 0.229 50 R C 2.364 178.614 176.300 -0.084 0.000 1.136 50 R CA 1.364 57.440 56.100 -0.040 0.000 0.952 50 R CB -0.479 29.803 30.300 -0.030 0.000 0.848 50 R HN 0.332 nan 8.270 nan 0.000 0.430 51 V N 0.830 120.606 119.914 -0.230 0.000 2.302 51 V HA -0.141 3.979 4.120 0.000 0.000 0.243 51 V C 2.149 178.126 176.094 -0.196 0.000 1.036 51 V CA 1.403 63.516 62.300 -0.311 0.000 1.020 51 V CB -0.235 31.123 31.823 -0.775 0.000 0.657 51 V HN 0.323 nan 8.190 nan 0.000 0.453 52 L N 0.096 121.146 121.223 -0.288 0.000 2.529 52 L HA 0.321 4.661 4.340 0.000 0.000 0.223 52 L C 1.694 178.676 176.870 0.187 0.000 1.113 52 L CA 0.878 55.705 54.840 -0.022 0.000 0.861 52 L CB -0.202 41.827 42.059 -0.050 0.000 1.012 52 L HN 0.600 nan 8.230 nan 0.000 0.461 53 G N 0.273 109.136 108.800 0.106 0.000 2.136 53 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 53 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 53 G C 0.270 175.253 174.900 0.139 0.000 0.989 53 G CA 0.027 45.232 45.100 0.176 0.000 0.682 53 G HN 0.198 nan 8.290 nan 0.000 0.522 54 M N 0.245 119.803 119.600 -0.069 0.000 2.197 54 M HA 0.485 4.965 4.480 0.000 0.000 0.305 54 M C 0.440 176.709 176.300 -0.051 0.000 1.162 54 M CA 0.280 55.413 55.300 -0.278 0.000 1.099 54 M CB 0.941 33.327 32.600 -0.358 0.000 1.430 54 M HN 0.085 nan 8.290 nan 0.000 0.481 55 T N 1.998 116.534 114.554 -0.030 0.000 2.807 55 T HA 0.428 4.778 4.350 0.000 0.000 0.279 55 T C -0.884 173.866 174.700 0.084 0.000 0.993 55 T CA -0.674 61.461 62.100 0.058 0.000 0.970 55 T CB 1.295 70.225 68.868 0.104 0.000 0.950 55 T HN 0.420 nan 8.240 nan 0.000 0.441 56 L N 5.767 127.056 121.223 0.109 0.000 2.407 56 L HA 0.383 4.723 4.340 0.000 0.000 0.282 56 L C 0.913 177.889 176.870 0.178 0.000 1.110 56 L CA 0.076 55.007 54.840 0.153 0.000 0.863 56 L CB -0.402 41.755 42.059 0.164 0.000 1.207 56 L HN 0.762 nan 8.230 nan 0.000 0.454 57 I N 1.129 121.829 120.570 0.216 0.000 3.783 57 I HA 0.367 4.537 4.170 0.000 0.000 0.310 57 I C 0.135 176.392 176.117 0.233 0.000 1.274 57 I CA -0.031 61.426 61.300 0.261 0.000 1.294 57 I CB 0.140 38.339 38.000 0.332 0.000 1.051 57 I HN 0.655 nan 8.210 nan 0.000 0.435 58 Q N 1.924 121.867 119.800 0.239 0.000 2.574 58 Q HA 0.422 4.762 4.340 0.000 0.000 0.265 58 Q C -1.625 174.536 176.000 0.269 0.000 0.975 58 Q CA -0.643 55.280 55.803 0.200 0.000 0.923 58 Q CB 1.627 30.409 28.738 0.072 0.000 1.518 58 Q HN 0.305 nan 8.270 nan 0.000 0.401 59 K N 2.288 122.773 120.400 0.142 0.000 2.443 59 K HA 0.846 5.166 4.320 0.000 0.000 0.252 59 K C -1.673 174.907 176.600 -0.033 0.000 0.933 59 K CA -0.529 55.764 56.287 0.010 0.000 0.792 59 K CB 1.339 33.829 32.500 -0.017 0.000 1.185 59 K HN 0.754 nan 8.250 nan 0.000 0.425 60 C N 2.483 121.731 119.300 -0.087 0.000 2.626 60 C HA 0.565 5.025 4.460 0.000 0.000 0.310 60 C C -1.371 173.435 174.990 -0.307 0.000 1.191 60 C CA -0.883 58.025 59.018 -0.184 0.000 1.517 60 C CB 1.438 29.156 27.740 -0.037 0.000 2.102 60 C HN 0.820 nan 8.230 nan 0.000 0.479 61 D N 0.927 121.028 120.400 -0.497 0.000 2.481 61 D HA 0.484 5.124 4.640 0.000 0.000 0.244 61 D C -1.339 174.486 176.300 -0.791 0.000 1.057 61 D CA -0.163 53.623 54.000 -0.355 0.000 0.848 61 D CB 1.919 42.718 40.800 -0.002 0.000 1.388 61 D HN 0.392 nan 8.370 nan 0.000 0.475 62 F N 1.794 121.419 119.950 -0.542 0.000 2.686 62 F HA 0.221 4.747 4.527 -0.000 0.000 0.365 62 F C -1.467 173.936 175.800 -0.661 0.000 1.196 62 F CA -1.559 56.054 58.000 -0.646 0.000 1.198 62 F CB 1.669 40.002 39.000 -1.112 0.000 1.454 62 F HN 0.094 nan 8.300 nan 0.000 0.539 63 P HA -0.220 nan 4.420 nan 0.000 0.216 63 P C 1.672 178.887 177.300 -0.142 0.000 1.150 63 P CA 1.573 64.603 63.100 -0.115 0.000 0.843 63 P CB 0.571 32.360 31.700 0.148 0.000 0.787 64 I N -0.866 119.648 120.570 -0.092 0.000 2.226 64 I HA -0.134 4.036 4.170 0.000 0.000 0.245 64 I C 2.477 178.543 176.117 -0.085 0.000 1.100 64 I CA 1.654 62.924 61.300 -0.050 0.000 1.374 64 I CB -1.365 36.625 38.000 -0.016 0.000 1.057 64 I HN 0.005 nan 8.210 nan 0.000 0.413 65 M N -0.347 119.171 119.600 -0.137 0.000 2.556 65 M HA 0.049 4.529 4.480 0.000 0.000 0.245 65 M C 0.163 176.361 176.300 -0.171 0.000 1.128 65 M CA 0.336 55.594 55.300 -0.069 0.000 1.069 65 M CB 0.044 32.709 32.600 0.109 0.000 1.469 65 M HN 0.017 nan 8.290 nan 0.000 0.494 66 K N 0.989 121.055 120.400 -0.556 0.000 3.239 66 K HA -0.190 4.130 4.320 0.000 0.000 0.270 66 K C -1.098 174.770 176.600 -1.220 0.000 1.049 66 K CA 0.421 56.081 56.287 -1.045 0.000 0.769 66 K CB -2.158 30.156 32.500 -0.310 0.000 1.305 66 K HN 0.514 nan 8.250 nan 0.000 0.469 67 F N -3.091 116.074 119.950 -1.308 0.000 2.654 67 F HA 0.697 5.223 4.527 -0.000 0.000 0.308 67 F C -0.690 174.984 175.800 -0.210 0.000 1.108 67 F CA -0.921 56.640 58.000 -0.731 0.000 0.957 67 F CB 1.612 40.412 39.000 -0.334 0.000 1.309 67 F HN -0.182 nan 8.300 nan 0.000 0.446 68 S N 2.309 118.198 115.700 0.314 0.000 2.566 68 S HA 0.820 5.290 4.470 0.000 0.000 0.298 68 S C -1.152 173.611 174.600 0.272 0.000 1.083 68 S CA -0.838 57.527 58.200 0.275 0.000 0.978 68 S CB 1.882 65.281 63.200 0.331 0.000 1.073 68 S HN 0.673 nan 8.310 nan 0.000 0.491 69 L N 2.320 123.574 121.223 0.053 0.000 2.362 69 L HA 0.551 4.891 4.340 0.000 0.000 0.275 69 L C -1.686 175.004 176.870 -0.300 0.000 0.998 69 L CA -0.698 54.129 54.840 -0.023 0.000 0.820 69 L CB 1.214 43.348 42.059 0.125 0.000 1.270 69 L HN 0.669 nan 8.230 nan 0.000 0.415 70 Y N 2.259 122.499 120.300 -0.099 0.000 2.331 70 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 70 Y C -0.535 175.242 175.900 -0.205 0.000 0.960 70 Y CA -0.446 57.635 58.100 -0.031 0.000 1.130 70 Y CB 1.525 39.989 38.460 0.006 0.000 1.164 70 Y HN 0.283 nan 8.280 nan 0.000 0.458 71 F N 4.454 124.478 119.950 0.124 0.000 2.404 71 F HA 0.564 5.091 4.527 0.000 0.000 0.354 71 F C -0.586 175.234 175.800 0.033 0.000 1.122 71 F CA -0.662 57.366 58.000 0.047 0.000 1.080 71 F CB 0.799 39.816 39.000 0.028 0.000 1.131 71 F HN 0.220 nan 8.300 nan 0.000 0.471 72 L N 3.457 124.734 121.223 0.090 0.000 2.346 72 L HA 0.935 5.275 4.340 0.000 0.000 0.274 72 L C -0.354 176.493 176.870 -0.038 0.000 1.007 72 L CA -0.474 54.370 54.840 0.006 0.000 0.818 72 L CB 1.970 43.967 42.059 -0.103 0.000 1.284 72 L HN 0.745 nan 8.230 nan 0.000 0.424 73 A N 1.075 123.855 122.820 -0.065 0.000 2.608 73 A HA 0.616 4.936 4.320 0.000 0.000 0.292 73 A C -1.861 175.660 177.584 -0.106 0.000 1.066 73 A CA -0.526 51.465 52.037 -0.077 0.000 0.676 73 A CB 0.690 19.682 19.000 -0.013 0.000 1.277 73 A HN 0.455 nan 8.150 nan 0.000 0.413 74 Y N 1.776 122.115 120.300 0.065 0.000 2.632 74 Y HA 0.375 4.925 4.550 -0.000 0.000 0.336 74 Y C 0.448 176.395 175.900 0.079 0.000 1.237 74 Y CA 0.457 58.602 58.100 0.075 0.000 1.595 74 Y CB 0.199 38.697 38.460 0.064 0.000 1.508 74 Y HN 0.487 nan 8.280 nan 0.000 0.480 75 E N 0.518 120.845 120.200 0.211 0.000 2.336 75 E HA 0.157 4.507 4.350 0.000 0.000 0.267 75 E C -1.236 175.501 176.600 0.229 0.000 0.906 75 E CA -0.972 55.569 56.400 0.235 0.000 0.781 75 E CB 1.984 31.865 29.700 0.302 0.000 1.261 75 E HN 0.289 nan 8.360 nan 0.000 0.436 76 D N 1.245 121.778 120.400 0.221 0.000 2.312 76 D HA 0.055 4.695 4.640 0.000 0.000 0.252 76 D C 0.752 177.130 176.300 0.131 0.000 1.150 76 D CA 0.084 54.175 54.000 0.152 0.000 0.870 76 D CB 0.776 41.647 40.800 0.117 0.000 1.153 76 D HN 0.227 nan 8.370 nan 0.000 0.457 77 K N 2.537 122.993 120.400 0.094 0.000 2.218 77 K HA -0.156 4.164 4.320 0.000 0.000 0.205 77 K C 1.078 177.671 176.600 -0.012 0.000 1.046 77 K CA 0.907 57.226 56.287 0.054 0.000 0.933 77 K CB 0.090 32.617 32.500 0.046 0.000 0.728 77 K HN 0.407 nan 8.250 nan 0.000 0.454 78 N N 1.140 119.835 118.700 -0.009 0.000 2.512 78 N HA -0.089 4.651 4.740 0.000 0.000 0.183 78 N C 0.522 175.965 175.510 -0.112 0.000 1.073 78 N CA 0.957 53.978 53.050 -0.048 0.000 0.911 78 N CB 0.083 38.559 38.487 -0.019 0.000 0.964 78 N HN 0.194 nan 8.380 nan 0.000 0.447 79 D N 0.285 120.606 120.400 -0.132 0.000 2.354 79 D HA 0.131 4.771 4.640 0.000 0.000 0.209 79 D C 0.507 176.324 176.300 -0.804 0.000 1.015 79 D CA -0.005 53.833 54.000 -0.270 0.000 0.867 79 D CB 0.442 41.252 40.800 0.017 0.000 0.933 79 D HN 0.257 nan 8.370 nan 0.000 0.520 80 I N 2.663 122.810 120.570 -0.705 0.000 2.581 80 I HA 0.062 4.232 4.170 0.000 0.000 0.285 80 I C -1.933 173.836 176.117 -0.580 0.000 1.129 80 I CA -1.499 59.282 61.300 -0.866 0.000 1.397 80 I CB 0.187 37.989 38.000 -0.330 0.000 1.399 80 I HN -0.314 nan 8.210 nan 0.000 0.537 81 P HA 0.039 nan 4.420 nan 0.000 0.267 81 P C 0.102 177.286 177.300 -0.193 0.000 1.200 81 P CA -0.041 62.858 63.100 -0.334 0.000 0.772 81 P CB 0.664 32.212 31.700 -0.253 0.000 0.855 82 K N 0.752 121.071 120.400 -0.135 0.000 2.137 82 K HA 0.002 4.322 4.320 0.000 0.000 0.202 82 K C 0.232 176.795 176.600 -0.062 0.000 1.052 82 K CA 0.736 56.970 56.287 -0.087 0.000 0.961 82 K CB 0.100 32.556 32.500 -0.072 0.000 0.741 82 K HN 0.562 nan 8.250 nan 0.000 0.452 83 E N 2.041 122.206 120.200 -0.058 0.000 2.290 83 E HA -0.025 4.325 4.350 0.000 0.000 0.277 83 E C 0.517 177.100 176.600 -0.030 0.000 1.035 83 E CA -0.124 56.253 56.400 -0.038 0.000 0.873 83 E CB 1.308 30.988 29.700 -0.032 0.000 1.029 83 E HN 0.104 nan 8.360 nan 0.000 0.419 84 K N 3.441 123.827 120.400 -0.023 0.000 2.001 84 K HA -0.303 4.017 4.320 0.000 0.000 0.223 84 K C 0.864 177.457 176.600 -0.011 0.000 1.055 84 K CA 2.370 58.646 56.287 -0.018 0.000 0.965 84 K CB -0.011 32.477 32.500 -0.020 0.000 0.730 84 K HN 0.411 nan 8.250 nan 0.000 0.449 85 D N -0.017 120.377 120.400 -0.010 0.000 2.221 85 D HA -0.145 4.495 4.640 0.000 0.000 0.204 85 D C 1.746 178.051 176.300 0.007 0.000 0.982 85 D CA 1.099 55.097 54.000 -0.004 0.000 0.857 85 D CB -0.021 40.776 40.800 -0.005 0.000 0.934 85 D HN 0.480 nan 8.370 nan 0.000 0.475 86 E N 0.274 120.478 120.200 0.005 0.000 2.230 86 E HA -0.113 4.237 4.350 0.000 0.000 0.192 86 E C 1.853 178.483 176.600 0.051 0.000 0.987 86 E CA 0.474 56.886 56.400 0.019 0.000 0.841 86 E CB 0.203 29.898 29.700 -0.008 0.000 0.783 86 E HN 0.091 nan 8.360 nan 0.000 0.481 87 K N 0.586 121.004 120.400 0.029 0.000 2.103 87 K HA -0.069 4.251 4.320 0.000 0.000 0.204 87 K C 2.033 178.706 176.600 0.121 0.000 1.052 87 K CA 0.834 57.163 56.287 0.070 0.000 0.945 87 K CB 0.008 32.517 32.500 0.016 0.000 0.722 87 K HN 0.131 nan 8.250 nan 0.000 0.443 88 I N 1.204 121.800 120.570 0.042 0.000 2.179 88 I HA -0.244 3.926 4.170 0.000 0.000 0.242 88 I C 2.453 178.561 176.117 -0.015 0.000 1.088 88 I CA 1.302 62.594 61.300 -0.013 0.000 1.357 88 I CB -0.326 37.658 38.000 -0.026 0.000 1.051 88 I HN 0.244 nan 8.210 nan 0.000 0.409 89 A N -0.376 122.461 122.820 0.030 0.000 2.015 89 A HA -0.244 4.076 4.320 0.000 0.000 0.219 89 A C 2.061 179.682 177.584 0.062 0.000 1.163 89 A CA 1.117 53.169 52.037 0.025 0.000 0.646 89 A CB -0.945 18.078 19.000 0.037 0.000 0.806 89 A HN 0.680 nan 8.150 nan 0.000 0.448 90 W N 0.490 121.750 121.300 -0.067 0.000 2.441 90 W HA 0.045 4.705 4.660 -0.000 0.000 0.302 90 W C 2.368 178.842 176.519 -0.075 0.000 1.191 90 W CA 1.736 59.049 57.345 -0.054 0.000 1.327 90 W CB -0.183 29.254 29.460 -0.038 0.000 1.128 90 W HN 0.297 nan 8.180 nan 0.000 0.522 91 A N 0.422 123.277 122.820 0.058 0.000 1.902 91 A HA -0.157 4.163 4.320 0.000 0.000 0.217 91 A C 1.952 179.310 177.584 -0.376 0.000 1.181 91 A CA 1.714 53.621 52.037 -0.216 0.000 0.623 91 A CB -1.074 17.867 19.000 -0.099 0.000 0.818 91 A HN 0.370 nan 8.150 nan 0.000 0.443 92 L N 0.511 121.547 121.223 -0.311 0.000 2.599 92 L HA 0.002 4.342 4.340 0.000 0.000 0.230 92 L C 1.743 178.490 176.870 -0.205 0.000 1.141 92 L CA 0.817 55.485 54.840 -0.287 0.000 0.877 92 L CB 0.017 41.931 42.059 -0.242 0.000 1.009 92 L HN 0.557 nan 8.230 nan 0.000 0.447 93 S N -2.609 112.947 115.700 -0.239 0.000 2.603 93 S HA 0.231 4.701 4.470 0.000 0.000 0.232 93 S C 0.745 175.190 174.600 -0.259 0.000 1.016 93 S CA -0.682 57.400 58.200 -0.197 0.000 0.976 93 S CB 0.306 63.421 63.200 -0.142 0.000 0.921 93 S HN 0.075 nan 8.310 nan 0.000 0.516 94 R N 3.260 123.537 120.500 -0.370 0.000 2.539 94 R HA 0.389 4.729 4.340 0.000 0.000 0.275 94 R C 0.298 176.485 176.300 -0.188 0.000 1.077 94 R CA -0.131 55.748 56.100 -0.368 0.000 1.097 94 R CB 0.627 30.629 30.300 -0.497 0.000 1.018 94 R HN 0.675 nan 8.270 nan 0.000 0.483 95 K N -0.325 120.003 120.400 -0.120 0.000 2.106 95 K HA 0.623 4.943 4.320 0.000 0.000 0.246 95 K C -0.200 176.386 176.600 -0.023 0.000 0.987 95 K CA -0.322 55.932 56.287 -0.055 0.000 0.904 95 K CB 1.222 33.706 32.500 -0.027 0.000 1.071 95 K HN 0.484 nan 8.250 nan 0.000 0.453 96 A N -0.111 122.711 122.820 0.005 0.000 2.876 96 A HA -0.142 4.178 4.320 0.000 0.000 0.287 96 A C 0.173 177.776 177.584 0.033 0.000 1.455 96 A CA 1.101 53.159 52.037 0.035 0.000 0.744 96 A CB -2.783 16.258 19.000 0.068 0.000 1.041 96 A HN 1.045 nan 8.150 nan 0.000 0.500 97 T N -2.391 112.173 114.554 0.017 0.000 2.952 97 T HA 0.767 5.117 4.350 0.000 0.000 0.286 97 T C -0.300 174.395 174.700 -0.009 0.000 1.024 97 T CA -0.800 61.314 62.100 0.023 0.000 1.029 97 T CB 1.613 70.535 68.868 0.090 0.000 1.094 97 T HN 1.149 nan 8.240 nan 0.000 0.515 98 L N 1.467 122.653 121.223 -0.062 0.000 2.313 98 L HA 0.506 4.846 4.340 0.000 0.000 0.283 98 L C -0.088 176.647 176.870 -0.225 0.000 1.013 98 L CA -0.402 54.333 54.840 -0.175 0.000 0.816 98 L CB 1.409 43.291 42.059 -0.296 0.000 1.236 98 L HN 0.933 nan 8.230 nan 0.000 0.419 99 E N 5.381 125.397 120.200 -0.307 0.000 2.063 99 E HA 0.333 4.683 4.350 0.000 0.000 0.265 99 E C -1.343 175.022 176.600 -0.391 0.000 0.919 99 E CA -0.482 55.597 56.400 -0.535 0.000 0.756 99 E CB 0.603 29.982 29.700 -0.535 0.000 1.120 99 E HN 0.561 nan 8.360 nan 0.000 0.414 100 L N 4.138 125.186 121.223 -0.291 0.000 2.281 100 L HA 0.281 4.621 4.340 0.000 0.000 0.285 100 L C 0.065 176.937 176.870 0.004 0.000 1.074 100 L CA -0.347 54.414 54.840 -0.131 0.000 0.817 100 L CB 1.238 43.268 42.059 -0.048 0.000 1.168 100 L HN 0.471 nan 8.230 nan 0.000 0.434 101 T N 2.160 116.695 114.554 -0.033 0.000 2.743 101 T HA 0.178 4.528 4.350 0.000 0.000 0.292 101 T C -0.323 174.502 174.700 0.207 0.000 0.972 101 T CA -0.247 61.879 62.100 0.042 0.000 0.967 101 T CB 0.252 69.029 68.868 -0.152 0.000 0.926 101 T HN 0.423 nan 8.240 nan 0.000 0.459 102 H N 4.706 123.949 119.070 0.289 0.000 2.581 102 H HA 0.261 4.817 4.556 0.000 0.000 0.308 102 H C -0.597 174.965 175.328 0.389 0.000 1.040 102 H CA -0.896 55.375 56.048 0.372 0.000 1.231 102 H CB 0.482 30.566 29.762 0.536 0.000 1.396 102 H HN 0.412 nan 8.280 nan 0.000 0.467 103 N N 5.615 124.373 118.700 0.097 0.000 2.408 103 N HA -0.038 4.702 4.740 0.000 0.000 0.257 103 N C -0.399 175.047 175.510 -0.106 0.000 1.064 103 N CA -0.317 52.732 53.050 -0.001 0.000 0.952 103 N CB 0.514 39.063 38.487 0.103 0.000 1.093 103 N HN 0.472 nan 8.380 nan 0.000 0.490 104 W N 1.429 122.529 121.300 -0.333 0.000 2.435 104 W HA 0.128 4.788 4.660 0.000 0.000 0.337 104 W C 1.507 177.996 176.519 -0.050 0.000 1.300 104 W CA 0.249 57.438 57.345 -0.260 0.000 1.298 104 W CB -0.688 28.723 29.460 -0.083 0.000 1.217 104 W HN 0.819 nan 8.180 nan 0.000 0.565 105 G N 0.879 109.837 108.800 0.263 0.000 2.232 105 G HA2 -0.395 3.565 3.960 0.000 0.000 0.226 105 G HA3 -0.395 3.565 3.960 0.000 0.000 0.226 105 G C 1.153 176.152 174.900 0.166 0.000 0.996 105 G CA 0.702 45.916 45.100 0.190 0.000 0.626 105 G HN 0.657 nan 8.290 nan 0.000 0.509 106 T N -0.138 114.540 114.554 0.207 0.000 2.833 106 T HA -0.013 4.337 4.350 0.000 0.000 0.269 106 T C 1.863 176.636 174.700 0.122 0.000 1.054 106 T CA 2.029 64.214 62.100 0.142 0.000 1.135 106 T CB -0.317 68.657 68.868 0.177 0.000 0.869 106 T HN 0.501 nan 8.240 nan 0.000 0.466 107 E N 1.900 122.210 120.200 0.183 0.000 2.204 107 E HA -0.095 4.255 4.350 0.000 0.000 0.195 107 E C 1.835 178.472 176.600 0.062 0.000 0.990 107 E CA 1.328 57.790 56.400 0.104 0.000 0.821 107 E CB -0.342 29.413 29.700 0.093 0.000 0.750 107 E HN 0.583 nan 8.360 nan 0.000 0.477 108 D N 0.511 120.953 120.400 0.070 0.000 2.240 108 D HA -0.069 4.571 4.640 0.000 0.000 0.206 108 D C 0.182 176.498 176.300 0.027 0.000 0.963 108 D CA 0.565 54.591 54.000 0.043 0.000 0.863 108 D CB -0.202 40.627 40.800 0.048 0.000 0.973 108 D HN 0.068 nan 8.370 nan 0.000 0.501 109 D N 1.365 121.780 120.400 0.026 0.000 2.348 109 D HA -0.046 4.594 4.640 0.000 0.000 0.259 109 D C 1.120 177.414 176.300 -0.011 0.000 1.296 109 D CA 0.084 54.087 54.000 0.005 0.000 0.931 109 D CB 1.169 41.967 40.800 -0.003 0.000 1.067 109 D HN -0.162 nan 8.370 nan 0.000 0.503 110 E N 1.865 122.060 120.200 -0.009 0.000 2.204 110 E HA -0.163 4.187 4.350 0.000 0.000 0.195 110 E C 1.646 178.231 176.600 -0.025 0.000 0.990 110 E CA 1.660 58.051 56.400 -0.014 0.000 0.821 110 E CB 0.060 29.755 29.700 -0.008 0.000 0.750 110 E HN 0.559 nan 8.360 nan 0.000 0.477 111 T N -2.169 112.368 114.554 -0.028 0.000 3.067 111 T HA 0.006 4.356 4.350 0.000 0.000 0.257 111 T C 1.021 175.686 174.700 -0.058 0.000 1.105 111 T CA -0.183 61.895 62.100 -0.036 0.000 1.104 111 T CB 0.063 68.913 68.868 -0.029 0.000 0.925 111 T HN -0.017 nan 8.240 nan 0.000 0.498 112 Q N 2.433 122.187 119.800 -0.076 0.000 2.340 112 Q HA 0.433 4.773 4.340 0.000 0.000 0.249 112 Q C -0.615 175.279 176.000 -0.177 0.000 0.957 112 Q CA 0.149 55.870 55.803 -0.137 0.000 0.882 112 Q CB 1.246 29.896 28.738 -0.146 0.000 1.235 112 Q HN 0.630 nan 8.270 nan 0.000 0.439 113 S N 2.311 117.853 115.700 -0.264 0.000 2.565 113 S HA 0.466 4.936 4.470 0.000 0.000 0.274 113 S C -1.529 172.881 174.600 -0.316 0.000 1.144 113 S CA -0.835 57.211 58.200 -0.257 0.000 0.849 113 S CB 0.316 63.447 63.200 -0.114 0.000 1.103 113 S HN 0.422 nan 8.310 nan 0.000 0.455 114 Y N 1.366 121.648 120.300 -0.029 0.000 2.432 114 Y HA 0.493 5.043 4.550 0.000 0.000 0.322 114 Y C 1.023 176.904 175.900 -0.032 0.000 1.246 114 Y CA -0.489 57.604 58.100 -0.013 0.000 1.268 114 Y CB 0.695 39.158 38.460 0.004 0.000 1.276 114 Y HN 0.839 nan 8.280 nan 0.000 0.499 115 H N 2.739 121.881 119.070 0.121 0.000 2.562 115 H HA 0.093 4.649 4.556 -0.000 0.000 0.314 115 H C 0.157 175.504 175.328 0.031 0.000 1.079 115 H CA -0.504 55.564 56.048 0.033 0.000 1.349 115 H CB 1.044 30.836 29.762 0.049 0.000 1.432 115 H HN 0.836 nan 8.280 nan 0.000 0.479 116 N N 3.451 121.888 118.700 -0.438 0.000 2.461 116 N HA 0.011 4.751 4.740 0.000 0.000 0.188 116 N C 1.296 176.668 175.510 -0.231 0.000 1.134 116 N CA 0.626 53.529 53.050 -0.245 0.000 0.878 116 N CB 0.162 38.498 38.487 -0.252 0.000 0.972 116 N HN 0.877 nan 8.380 nan 0.000 0.456 117 G N 0.152 108.582 108.800 -0.616 0.000 2.184 117 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 117 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 117 G C 0.507 175.204 174.900 -0.338 0.000 0.975 117 G CA 0.347 45.282 45.100 -0.276 0.000 0.642 117 G HN 0.499 nan 8.290 nan 0.000 0.536 118 N N 0.468 118.840 118.700 -0.545 0.000 2.235 118 N HA 0.226 4.966 4.740 0.000 0.000 0.209 118 N C 0.524 175.859 175.510 -0.291 0.000 1.122 118 N CA 0.927 53.638 53.050 -0.565 0.000 0.845 118 N CB 0.729 38.491 38.487 -1.208 0.000 1.004 118 N HN 0.786 nan 8.380 nan 0.000 0.499 119 S N -1.114 114.513 115.700 -0.123 0.000 2.627 119 S HA 0.238 4.708 4.470 0.000 0.000 0.283 119 S C -0.848 173.859 174.600 0.178 0.000 1.127 119 S CA -0.957 57.272 58.200 0.050 0.000 0.863 119 S CB 2.535 65.796 63.200 0.100 0.000 1.121 119 S HN -0.030 nan 8.310 nan 0.000 0.479 120 D N 2.732 123.189 120.400 0.094 0.000 2.487 120 D HA 0.135 4.775 4.640 0.000 0.000 0.243 120 D C -1.969 174.322 176.300 -0.014 0.000 1.154 120 D CA -0.179 53.849 54.000 0.048 0.000 0.876 120 D CB 0.600 41.407 40.800 0.011 0.000 1.161 120 D HN 0.395 nan 8.370 nan 0.000 0.478 121 P HA 0.257 nan 4.420 nan 0.000 0.293 121 P C -0.495 176.887 177.300 0.137 0.000 1.300 121 P CA -0.441 62.663 63.100 0.005 0.000 0.792 121 P CB 1.175 32.846 31.700 -0.048 0.000 0.925 122 R N 1.328 121.879 120.500 0.085 0.000 2.560 122 R HA 0.645 4.985 4.340 0.000 0.000 0.270 122 R C 1.027 177.355 176.300 0.047 0.000 1.074 122 R CA -0.114 56.021 56.100 0.059 0.000 1.140 122 R CB 0.893 31.184 30.300 -0.015 0.000 1.073 122 R HN 0.725 nan 8.270 nan 0.000 0.527 123 G N 1.329 110.147 108.800 0.031 0.000 3.326 123 G HA2 -0.030 3.930 3.960 0.000 0.000 0.138 123 G HA3 -0.030 3.930 3.960 0.000 0.000 0.138 123 G C -1.044 173.880 174.900 0.039 0.000 1.172 123 G CA -0.496 44.632 45.100 0.047 0.000 1.485 123 G HN 0.448 nan 8.290 nan 0.000 0.725 124 F N 3.078 122.991 119.950 -0.061 0.000 2.553 124 F HA 0.508 5.035 4.527 0.000 0.000 0.356 124 F C 1.208 176.931 175.800 -0.128 0.000 1.142 124 F CA 1.083 59.031 58.000 -0.087 0.000 1.322 124 F CB 1.596 40.556 39.000 -0.067 0.000 1.126 124 F HN 0.373 nan 8.300 nan 0.000 0.599 125 G N 3.245 111.419 108.800 -1.043 0.000 2.865 125 G HA2 0.195 4.155 3.960 0.000 0.000 0.204 125 G HA3 0.195 4.155 3.960 0.000 0.000 0.204 125 G C -0.265 174.085 174.900 -0.917 0.000 1.140 125 G CA 0.629 45.223 45.100 -0.845 0.000 0.842 125 G HN 0.931 nan 8.290 nan 0.000 0.631 126 H N -1.085 117.352 119.070 -1.056 0.000 2.904 126 H HA 0.379 4.935 4.556 0.000 0.000 0.290 126 H C -1.339 173.934 175.328 -0.091 0.000 1.437 126 H CA -0.816 55.004 56.048 -0.381 0.000 1.147 126 H CB 0.510 30.390 29.762 0.197 0.000 1.824 126 H HN 0.333 nan 8.280 nan 0.000 0.505 127 I N -0.729 120.064 120.570 0.372 0.000 2.863 127 I HA 0.876 5.046 4.170 0.000 0.000 0.311 127 I C -0.020 176.297 176.117 0.335 0.000 1.026 127 I CA -1.052 60.439 61.300 0.319 0.000 1.077 127 I CB 2.259 40.436 38.000 0.295 0.000 1.262 127 I HN 0.727 nan 8.210 nan 0.000 0.461 128 G N 4.009 112.956 108.800 0.245 0.000 2.638 128 G HA2 0.661 4.621 3.960 0.000 0.000 0.302 128 G HA3 0.661 4.621 3.960 0.000 0.000 0.302 128 G C -1.161 173.818 174.900 0.131 0.000 1.365 128 G CA -0.525 44.674 45.100 0.164 0.000 0.987 128 G HN 0.428 nan 8.290 nan 0.000 0.495 129 I N 1.508 122.136 120.570 0.096 0.000 2.378 129 I HA 0.518 4.688 4.170 0.000 0.000 0.291 129 I C 0.524 176.659 176.117 0.030 0.000 0.992 129 I CA -1.036 60.324 61.300 0.100 0.000 1.154 129 I CB 1.431 39.525 38.000 0.155 0.000 1.315 129 I HN 0.578 nan 8.210 nan 0.000 0.448 130 A N 7.066 129.885 122.820 -0.000 0.000 2.289 130 A HA 0.669 4.989 4.320 0.000 0.000 0.298 130 A C -0.101 177.453 177.584 -0.049 0.000 1.208 130 A CA -0.385 51.638 52.037 -0.024 0.000 0.845 130 A CB 0.689 19.676 19.000 -0.022 0.000 1.125 130 A HN 0.625 nan 8.150 nan 0.000 0.517 131 V N 0.545 120.436 119.914 -0.039 0.000 3.001 131 V HA 0.645 4.765 4.120 0.000 0.000 0.314 131 V C -2.505 173.563 176.094 -0.042 0.000 1.099 131 V CA -1.913 60.358 62.300 -0.048 0.000 0.989 131 V CB 1.533 33.335 31.823 -0.036 0.000 1.040 131 V HN 0.539 nan 8.190 nan 0.000 0.434 132 P HA 0.083 nan 4.420 nan 0.000 0.219 132 P C -0.223 177.069 177.300 -0.014 0.000 1.150 132 P CA 1.370 64.454 63.100 -0.028 0.000 0.814 132 P CB 0.197 31.879 31.700 -0.030 0.000 0.787 133 D N -1.642 118.744 120.400 -0.023 0.000 2.478 133 D HA 0.072 4.712 4.640 0.000 0.000 0.240 133 D C 0.866 177.146 176.300 -0.034 0.000 1.364 133 D CA -0.405 53.598 54.000 0.004 0.000 0.987 133 D CB 1.373 42.181 40.800 0.014 0.000 1.328 133 D HN -0.352 nan 8.370 nan 0.000 0.584 134 V N 3.821 123.701 119.914 -0.057 0.000 2.343 134 V HA -0.245 3.875 4.120 0.000 0.000 0.247 134 V C 1.657 177.603 176.094 -0.246 0.000 1.051 134 V CA 1.558 63.748 62.300 -0.183 0.000 1.036 134 V CB -0.741 30.902 31.823 -0.301 0.000 0.654 134 V HN 0.591 nan 8.190 nan 0.000 0.451 135 Y N 1.425 121.701 120.300 -0.040 0.000 2.163 135 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 135 Y C 2.931 178.786 175.900 -0.075 0.000 1.136 135 Y CA 1.768 59.840 58.100 -0.046 0.000 1.147 135 Y CB -0.775 37.661 38.460 -0.040 0.000 0.987 135 Y HN 0.395 nan 8.280 nan 0.000 0.509 136 S N -0.245 115.486 115.700 0.051 0.000 2.387 136 S HA -0.128 4.342 4.470 0.000 0.000 0.226 136 S C 2.242 176.744 174.600 -0.164 0.000 1.026 136 S CA 0.644 58.822 58.200 -0.036 0.000 0.972 136 S CB -0.873 62.308 63.200 -0.032 0.000 0.814 136 S HN 0.354 nan 8.310 nan 0.000 0.477 137 A N 0.983 123.658 122.820 -0.242 0.000 1.902 137 A HA -0.077 4.243 4.320 0.000 0.000 0.217 137 A C 2.445 179.524 177.584 -0.842 0.000 1.181 137 A CA 1.589 53.297 52.037 -0.549 0.000 0.623 137 A CB -1.500 17.234 19.000 -0.443 0.000 0.818 137 A HN 0.700 nan 8.150 nan 0.000 0.443 138 C N -0.777 118.318 119.300 -0.342 0.000 2.446 138 C HA 0.015 4.475 4.460 0.000 0.000 0.279 138 C C 2.629 177.672 174.990 0.089 0.000 1.366 138 C CA 1.062 60.105 59.018 0.043 0.000 1.763 138 C CB -0.952 26.913 27.740 0.208 0.000 1.929 138 C HN 0.723 nan 8.230 nan 0.000 0.509 139 K N 1.311 121.691 120.400 -0.033 0.000 2.057 139 K HA -0.186 4.134 4.320 0.000 0.000 0.207 139 K C 2.354 178.959 176.600 0.008 0.000 1.049 139 K CA 1.340 57.626 56.287 -0.002 0.000 0.931 139 K CB -0.276 32.215 32.500 -0.014 0.000 0.714 139 K HN 0.451 nan 8.250 nan 0.000 0.440 140 R N -0.431 120.020 120.500 -0.082 0.000 2.075 140 R HA -0.116 4.224 4.340 0.000 0.000 0.232 140 R C 2.087 178.443 176.300 0.093 0.000 1.126 140 R CA 1.431 57.500 56.100 -0.052 0.000 0.963 140 R CB -0.281 29.928 30.300 -0.152 0.000 0.858 140 R HN 0.116 nan 8.270 nan 0.000 0.435 141 F N 1.700 121.705 119.950 0.090 0.000 2.126 141 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 141 F C 2.223 178.138 175.800 0.192 0.000 1.096 141 F CA 1.235 59.288 58.000 0.089 0.000 1.255 141 F CB -0.841 38.198 39.000 0.065 0.000 0.997 141 F HN 0.174 nan 8.300 nan 0.000 0.479 142 E N -0.006 120.473 120.200 0.465 0.000 2.051 142 E HA -0.213 4.137 4.350 0.000 0.000 0.192 142 E C 2.125 178.839 176.600 0.190 0.000 0.991 142 E CA 1.325 57.925 56.400 0.335 0.000 0.799 142 E CB -0.205 29.590 29.700 0.160 0.000 0.748 142 E HN 0.491 nan 8.360 nan 0.000 0.449 143 E N 0.445 120.728 120.200 0.137 0.000 2.085 143 E HA -0.173 4.177 4.350 0.000 0.000 0.194 143 E C 1.879 178.536 176.600 0.094 0.000 0.994 143 E CA 0.790 57.244 56.400 0.089 0.000 0.801 143 E CB -0.030 29.707 29.700 0.061 0.000 0.743 143 E HN 0.255 nan 8.360 nan 0.000 0.453 144 L N -0.260 121.036 121.223 0.120 0.000 2.610 144 L HA 0.102 4.442 4.340 0.000 0.000 0.232 144 L C 1.203 178.133 176.870 0.099 0.000 1.149 144 L CA 0.306 55.205 54.840 0.098 0.000 0.872 144 L CB -0.323 41.793 42.059 0.095 0.000 0.992 144 L HN 0.276 nan 8.230 nan 0.000 0.447 145 G N 0.591 109.466 108.800 0.124 0.000 2.176 145 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 145 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 145 G C 0.186 175.157 174.900 0.117 0.000 1.024 145 G CA 0.080 45.249 45.100 0.116 0.000 0.755 145 G HN 0.135 nan 8.290 nan 0.000 0.507 146 V N 0.931 120.924 119.914 0.132 0.000 2.715 146 V HA 0.292 4.412 4.120 0.000 0.000 0.299 146 V C 0.840 176.944 176.094 0.017 0.000 1.054 146 V CA -0.361 61.962 62.300 0.039 0.000 1.077 146 V CB 1.346 33.096 31.823 -0.121 0.000 0.972 146 V HN 0.261 nan 8.190 nan 0.000 0.484 147 K N 3.839 124.210 120.400 -0.050 0.000 2.276 147 K HA 0.406 4.726 4.320 0.000 0.000 0.283 147 K C -0.800 175.721 176.600 -0.132 0.000 1.044 147 K CA 0.085 56.364 56.287 -0.013 0.000 0.944 147 K CB 0.635 33.113 32.500 -0.038 0.000 1.012 147 K HN 0.389 nan 8.250 nan 0.000 0.472 148 F N 0.940 120.864 119.950 -0.043 0.000 2.450 148 F HA 0.155 4.682 4.527 0.000 0.000 0.332 148 F C 1.520 177.236 175.800 -0.139 0.000 1.093 148 F CA -0.604 57.355 58.000 -0.068 0.000 1.003 148 F CB 1.382 40.365 39.000 -0.028 0.000 1.151 148 F HN 0.180 nan 8.300 nan 0.000 0.474 149 V N 1.175 121.040 119.914 -0.082 0.000 2.795 149 V HA 0.082 4.202 4.120 0.000 0.000 0.243 149 V C 0.154 176.157 176.094 -0.151 0.000 1.069 149 V CA 0.772 62.888 62.300 -0.306 0.000 1.089 149 V CB 0.037 31.317 31.823 -0.905 0.000 0.756 149 V HN 0.608 nan 8.190 nan 0.000 0.471 150 K N 1.103 121.521 120.400 0.029 0.000 2.615 150 K HA 0.311 4.631 4.320 0.000 0.000 0.249 150 K C -0.885 175.828 176.600 0.188 0.000 0.977 150 K CA -0.543 55.793 56.287 0.081 0.000 0.833 150 K CB 1.582 34.141 32.500 0.099 0.000 1.208 150 K HN 0.048 nan 8.250 nan 0.000 0.443 151 K N 3.659 124.092 120.400 0.054 0.000 2.168 151 K HA 0.142 4.462 4.320 0.000 0.000 0.258 151 K C -1.944 174.641 176.600 -0.025 0.000 1.010 151 K CA -1.867 54.373 56.287 -0.078 0.000 0.929 151 K CB 0.838 33.175 32.500 -0.273 0.000 0.998 151 K HN 0.303 nan 8.250 nan 0.000 0.479 152 P HA -0.208 nan 4.420 nan 0.000 0.218 152 P C 0.036 177.321 177.300 -0.025 0.000 1.154 152 P CA 1.557 64.566 63.100 -0.152 0.000 0.872 152 P CB 0.221 31.640 31.700 -0.470 0.000 0.790 153 D N -1.429 118.997 120.400 0.044 0.000 2.388 153 D HA 0.074 4.714 4.640 0.000 0.000 0.221 153 D C -0.209 176.113 176.300 0.038 0.000 1.133 153 D CA 0.268 54.318 54.000 0.082 0.000 0.831 153 D CB -0.183 40.691 40.800 0.124 0.000 0.962 153 D HN 0.185 nan 8.370 nan 0.000 0.502 154 D N 0.265 120.676 120.400 0.019 0.000 2.210 154 D HA 0.472 5.112 4.640 0.000 0.000 0.249 154 D C 1.290 177.605 176.300 0.025 0.000 1.062 154 D CA 0.233 54.240 54.000 0.012 0.000 0.891 154 D CB 1.629 42.427 40.800 -0.002 0.000 1.186 154 D HN 0.153 nan 8.370 nan 0.000 0.432 155 G N 1.637 110.450 108.800 0.021 0.000 2.725 155 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 155 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 155 G C 0.766 175.686 174.900 0.033 0.000 1.357 155 G CA 0.182 45.298 45.100 0.026 0.000 0.866 155 G HN 0.539 nan 8.290 nan 0.000 0.548 156 K N -0.528 119.893 120.400 0.036 0.000 2.057 156 K HA 0.133 4.453 4.320 0.000 0.000 0.206 156 K C 1.531 178.158 176.600 0.045 0.000 1.050 156 K CA 1.165 57.474 56.287 0.037 0.000 0.935 156 K CB -0.158 32.364 32.500 0.036 0.000 0.715 156 K HN 0.497 nan 8.250 nan 0.000 0.439 157 M N 3.345 122.977 119.600 0.054 0.000 2.319 157 M HA 0.110 4.590 4.480 0.000 0.000 0.343 157 M C -0.741 175.592 176.300 0.056 0.000 1.364 157 M CA -0.153 55.181 55.300 0.058 0.000 1.292 157 M CB 1.042 33.685 32.600 0.072 0.000 1.432 157 M HN -0.125 nan 8.290 nan 0.000 0.448 158 K N 1.512 121.949 120.400 0.062 0.000 2.185 158 K HA 0.457 4.777 4.320 0.000 0.000 0.271 158 K C 1.033 177.684 176.600 0.084 0.000 1.013 158 K CA -0.007 56.331 56.287 0.084 0.000 0.943 158 K CB 1.041 33.607 32.500 0.110 0.000 0.998 158 K HN 0.920 nan 8.250 nan 0.000 0.468 159 G N 0.574 109.405 108.800 0.051 0.000 2.136 159 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 159 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 159 G C -0.531 174.282 174.900 -0.145 0.000 0.989 159 G CA 0.213 45.268 45.100 -0.075 0.000 0.682 159 G HN 0.445 nan 8.290 nan 0.000 0.522 160 L N 0.157 121.313 121.223 -0.111 0.000 2.410 160 L HA 0.934 5.274 4.340 0.000 0.000 0.270 160 L C -0.123 176.686 176.870 -0.103 0.000 0.983 160 L CA -0.009 54.762 54.840 -0.115 0.000 0.822 160 L CB 1.863 43.888 42.059 -0.056 0.000 1.285 160 L HN 0.957 nan 8.230 nan 0.000 0.409 161 A N 3.561 126.286 122.820 -0.158 0.000 2.430 161 A HA 0.894 5.214 4.320 0.000 0.000 0.300 161 A C -1.724 175.725 177.584 -0.225 0.000 1.124 161 A CA -0.413 51.600 52.037 -0.039 0.000 0.766 161 A CB 1.185 20.250 19.000 0.109 0.000 1.328 161 A HN 0.537 nan 8.150 nan 0.000 0.424 162 F N 0.465 120.379 119.950 -0.061 0.000 2.562 162 F HA 0.547 5.074 4.527 -0.000 0.000 0.319 162 F C 0.083 175.720 175.800 -0.271 0.000 1.154 162 F CA -0.378 57.500 58.000 -0.204 0.000 0.931 162 F CB 1.944 40.717 39.000 -0.377 0.000 1.198 162 F HN 0.659 nan 8.300 nan 0.000 0.444 163 I N -0.298 120.175 120.570 -0.161 0.000 3.023 163 I HA 0.692 4.862 4.170 0.000 0.000 0.312 163 I C -1.185 174.815 176.117 -0.195 0.000 1.056 163 I CA -0.970 60.113 61.300 -0.361 0.000 1.033 163 I CB 2.109 39.752 38.000 -0.594 0.000 1.233 163 I HN 0.452 nan 8.210 nan 0.000 0.462 164 Q N 1.657 121.329 119.800 -0.214 0.000 2.345 164 Q HA 0.297 4.637 4.340 0.000 0.000 0.268 164 Q C -1.399 174.396 176.000 -0.342 0.000 1.054 164 Q CA -0.899 54.823 55.803 -0.134 0.000 0.835 164 Q CB 2.394 31.070 28.738 -0.103 0.000 1.339 164 Q HN 0.762 nan 8.270 nan 0.000 0.447 165 D N 1.167 121.322 120.400 -0.407 0.000 2.451 165 D HA 0.171 4.811 4.640 0.000 0.000 0.259 165 D C -1.969 173.935 176.300 -0.661 0.000 1.201 165 D CA -1.861 51.502 54.000 -1.062 0.000 1.028 165 D CB 0.244 40.682 40.800 -0.603 0.000 1.095 165 D HN 0.122 nan 8.370 nan 0.000 0.539 166 P HA -0.067 nan 4.420 nan 0.000 0.219 166 P C 0.073 177.283 177.300 -0.151 0.000 1.146 166 P CA 1.334 64.261 63.100 -0.288 0.000 0.808 166 P CB 0.118 31.706 31.700 -0.187 0.000 0.779 167 D N -2.631 117.704 120.400 -0.107 0.000 2.349 167 D HA 0.195 4.835 4.640 0.000 0.000 0.215 167 D C 1.377 177.523 176.300 -0.258 0.000 1.016 167 D CA 0.841 54.764 54.000 -0.128 0.000 0.870 167 D CB -0.208 40.545 40.800 -0.079 0.000 0.917 167 D HN 0.082 nan 8.370 nan 0.000 0.524 168 G N -0.313 108.379 108.800 -0.180 0.000 2.176 168 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 168 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 168 G C -0.228 174.690 174.900 0.030 0.000 0.986 168 G CA -0.563 44.481 45.100 -0.093 0.000 0.643 168 G HN 0.231 nan 8.290 nan 0.000 0.522 169 Y N -0.098 120.293 120.300 0.151 0.000 2.511 169 Y HA 0.476 5.026 4.550 0.000 0.000 0.332 169 Y C 0.816 176.952 175.900 0.395 0.000 1.177 169 Y CA -0.651 57.606 58.100 0.261 0.000 1.422 169 Y CB 0.350 38.967 38.460 0.262 0.000 1.271 169 Y HN 0.189 nan 8.280 nan 0.000 0.550 170 W N 4.309 125.777 121.300 0.280 0.000 2.261 170 W HA 0.512 5.172 4.660 0.000 0.000 0.323 170 W C -0.547 176.142 176.519 0.284 0.000 1.243 170 W CA -1.232 56.246 57.345 0.223 0.000 1.210 170 W CB 0.228 29.801 29.460 0.188 0.000 1.149 170 W HN 0.229 nan 8.180 nan 0.000 0.562 171 I N 2.034 122.847 120.570 0.404 0.000 2.478 171 I HA 0.126 4.296 4.170 0.000 0.000 0.287 171 I C -0.122 176.007 176.117 0.020 0.000 1.042 171 I CA -1.037 60.412 61.300 0.249 0.000 1.067 171 I CB 1.863 39.972 38.000 0.182 0.000 1.233 171 I HN 0.316 nan 8.210 nan 0.000 0.431 172 E N 6.669 126.772 120.200 -0.162 0.000 2.289 172 E HA 0.371 4.721 4.350 0.000 0.000 0.278 172 E C -1.072 175.329 176.600 -0.332 0.000 1.032 172 E CA -0.554 55.423 56.400 -0.704 0.000 0.854 172 E CB 1.019 30.249 29.700 -0.783 0.000 1.046 172 E HN 0.350 nan 8.360 nan 0.000 0.409 173 I N 6.741 127.105 120.570 -0.344 0.000 2.355 173 I HA 0.297 4.467 4.170 0.000 0.000 0.288 173 I C -0.337 175.685 176.117 -0.157 0.000 0.999 173 I CA -0.639 60.587 61.300 -0.123 0.000 1.163 173 I CB 0.445 38.456 38.000 0.019 0.000 1.316 173 I HN 0.497 nan 8.210 nan 0.000 0.454 174 L N 4.315 125.478 121.223 -0.101 0.000 2.415 174 L HA 0.739 5.079 4.340 0.000 0.000 0.256 174 L C -0.709 176.131 176.870 -0.051 0.000 1.010 174 L CA -0.704 54.083 54.840 -0.089 0.000 0.826 174 L CB 2.230 44.240 42.059 -0.082 0.000 1.405 174 L HN 0.334 nan 8.230 nan 0.000 0.410 175 N N 1.145 119.822 118.700 -0.039 0.000 2.476 175 N HA 0.496 5.236 4.740 0.000 0.000 0.257 175 N C -2.174 173.331 175.510 -0.007 0.000 0.970 175 N CA -2.354 50.685 53.050 -0.019 0.000 0.938 175 N CB 1.937 40.421 38.487 -0.005 0.000 1.144 175 N HN 0.418 nan 8.380 nan 0.000 0.500 176 P HA -0.080 nan 4.420 nan 0.000 0.216 176 P C 0.450 177.754 177.300 0.006 0.000 1.150 176 P CA 1.106 64.207 63.100 0.001 0.000 0.843 176 P CB 0.341 32.041 31.700 -0.000 0.000 0.787 177 N N -0.974 117.730 118.700 0.006 0.000 2.521 177 N HA -0.017 4.723 4.740 0.000 0.000 0.188 177 N C 0.820 176.340 175.510 0.016 0.000 1.146 177 N CA 0.755 53.811 53.050 0.010 0.000 0.893 177 N CB 0.051 38.543 38.487 0.008 0.000 0.975 177 N HN 0.313 nan 8.380 nan 0.000 0.451 178 K N -0.908 119.504 120.400 0.019 0.000 2.533 178 K HA 0.242 4.562 4.320 0.000 0.000 0.202 178 K C 0.816 177.432 176.600 0.027 0.000 1.096 178 K CA -0.160 56.145 56.287 0.029 0.000 1.056 178 K CB 0.516 33.044 32.500 0.046 0.000 0.890 178 K HN -0.124 nan 8.250 nan 0.000 0.552 179 M N 1.183 120.795 119.600 0.020 0.000 2.156 179 M HA 0.036 4.516 4.480 0.000 0.000 0.264 179 M C 2.046 178.361 176.300 0.024 0.000 1.067 179 M CA 1.424 56.736 55.300 0.020 0.000 1.131 179 M CB -0.182 32.428 32.600 0.017 0.000 1.368 179 M HN 0.215 nan 8.290 nan 0.000 0.416 180 A N -1.348 121.485 122.820 0.022 0.000 2.024 180 A HA -0.161 4.159 4.320 0.000 0.000 0.220 180 A C 2.152 179.749 177.584 0.022 0.000 1.164 180 A CA 2.186 54.235 52.037 0.021 0.000 0.643 180 A CB -1.287 17.724 19.000 0.018 0.000 0.806 180 A HN 0.529 nan 8.150 nan 0.000 0.451 181 T N -0.335 114.233 114.554 0.024 0.000 2.867 181 T HA -0.042 4.308 4.350 0.000 0.000 0.268 181 T C 1.724 176.441 174.700 0.029 0.000 1.057 181 T CA 1.329 63.444 62.100 0.025 0.000 1.136 181 T CB -0.172 68.713 68.868 0.029 0.000 0.874 181 T HN 0.423 nan 8.240 nan 0.000 0.466 182 L N -0.837 120.405 121.223 0.032 0.000 2.253 182 L HA 0.324 4.664 4.340 0.000 0.000 0.205 182 L C 0.884 177.774 176.870 0.033 0.000 1.078 182 L CA 0.398 55.259 54.840 0.035 0.000 0.805 182 L CB 0.065 42.148 42.059 0.040 0.000 0.963 182 L HN 0.245 nan 8.230 nan 0.000 0.459 183 M N 0.000 119.619 119.600 0.031 0.000 2.572 183 M HA 0.000 4.480 4.480 0.000 0.000 0.227 183 M CA 0.000 55.318 55.300 0.030 0.000 0.988 183 M CB 0.000 32.618 32.600 0.031 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411