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 1qin_1_B 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 3.968 3.960 0.014 0.000 0.244 8 G C 0.000 174.906 174.900 0.010 0.000 0.946 8 G CA 0.000 45.106 45.100 0.010 0.000 0.502 9 G N -1.428 107.379 108.800 0.011 0.000 2.671 9 G HA2 0.598 4.566 3.960 0.014 0.000 0.275 9 G HA3 0.598 4.566 3.960 0.014 0.000 0.275 9 G C -0.042 174.864 174.900 0.010 0.000 1.368 9 G CA -0.980 44.126 45.100 0.011 0.000 1.044 9 G HN 0.652 nan 8.290 nan 0.000 0.543 10 L N 0.848 122.076 121.223 0.010 0.000 2.439 10 L HA 0.250 4.598 4.340 0.014 0.000 0.269 10 L C 1.424 178.300 176.870 0.009 0.000 1.179 10 L CA -0.533 54.312 54.840 0.009 0.000 0.828 10 L CB 0.848 42.912 42.059 0.008 0.000 1.106 10 L HN 0.706 nan 8.230 nan 0.000 0.467 11 T N -2.471 112.088 114.554 0.008 0.000 2.828 11 T HA 0.078 4.436 4.350 0.014 0.000 0.290 11 T C 0.711 175.416 174.700 0.008 0.000 1.019 11 T CA -0.821 61.284 62.100 0.008 0.000 1.031 11 T CB 1.091 69.963 68.868 0.007 0.000 1.001 11 T HN 0.488 nan 8.240 nan 0.000 0.531 12 D N 0.794 121.198 120.400 0.008 0.000 2.123 12 D HA -0.081 4.567 4.640 0.014 0.000 0.196 12 D C 2.021 178.325 176.300 0.007 0.000 0.992 12 D CA 1.492 55.497 54.000 0.008 0.000 0.833 12 D CB -0.242 40.563 40.800 0.008 0.000 0.954 12 D HN 0.763 nan 8.370 nan 0.000 0.455 13 E N 0.876 121.079 120.200 0.006 0.000 2.051 13 E HA -0.085 4.273 4.350 0.014 0.000 0.192 13 E C 2.069 178.672 176.600 0.004 0.000 0.991 13 E CA 1.315 57.718 56.400 0.005 0.000 0.799 13 E CB -0.382 29.321 29.700 0.004 0.000 0.748 13 E HN 0.253 nan 8.360 nan 0.000 0.449 14 A N 1.119 123.942 122.820 0.005 0.000 1.933 14 A HA -0.046 4.282 4.320 0.014 0.000 0.218 14 A C 2.378 179.965 177.584 0.005 0.000 1.175 14 A CA 1.757 53.797 52.037 0.004 0.000 0.628 14 A CB -0.864 18.139 19.000 0.005 0.000 0.814 14 A HN 0.282 nan 8.150 nan 0.000 0.444 15 A N -0.139 122.685 122.820 0.006 0.000 1.877 15 A HA -0.063 4.265 4.320 0.014 0.000 0.216 15 A C 2.146 179.733 177.584 0.005 0.000 1.186 15 A CA 1.526 53.567 52.037 0.006 0.000 0.620 15 A CB -0.638 18.367 19.000 0.008 0.000 0.822 15 A HN 0.469 nan 8.150 nan 0.000 0.443 16 L N -0.513 120.713 121.223 0.005 0.000 2.131 16 L HA -0.136 4.212 4.340 0.014 0.000 0.210 16 L C 2.814 179.686 176.870 0.002 0.000 1.092 16 L CA 1.374 56.216 54.840 0.004 0.000 0.759 16 L CB -0.328 41.733 42.059 0.004 0.000 0.903 16 L HN 0.498 nan 8.230 nan 0.000 0.435 17 S N -1.117 114.584 115.700 0.002 0.000 2.447 17 S HA -0.152 4.326 4.470 0.014 0.000 0.233 17 S C 1.791 176.392 174.600 0.001 0.000 1.006 17 S CA 0.970 59.171 58.200 0.001 0.000 0.957 17 S CB -0.248 62.953 63.200 0.002 0.000 0.773 17 S HN 0.545 nan 8.310 nan 0.000 0.507 18 C N 1.176 120.477 119.300 0.002 0.000 2.697 18 C HA 0.438 4.906 4.460 0.014 0.000 0.267 18 C C 0.972 175.963 174.990 0.001 0.000 1.278 18 C CA -1.163 57.856 59.018 0.002 0.000 1.708 18 C CB -1.727 26.015 27.740 0.003 0.000 1.860 18 C HN 0.551 nan 8.230 nan 0.000 0.589 19 C N 1.872 121.172 119.300 0.001 0.000 2.350 19 C HA 0.583 5.051 4.460 0.014 0.000 0.348 19 C C 0.669 175.657 174.990 -0.003 0.000 1.260 19 C CA -0.037 58.981 59.018 -0.000 0.000 1.966 19 C CB 0.218 27.958 27.740 0.000 0.000 2.380 19 C HN 0.521 nan 8.230 nan 0.000 0.535 20 S N 1.613 117.309 115.700 -0.006 0.000 2.593 20 S HA 0.370 4.848 4.470 0.014 0.000 0.297 20 S C -0.519 174.073 174.600 -0.015 0.000 1.112 20 S CA -0.603 57.591 58.200 -0.010 0.000 1.043 20 S CB 0.839 64.032 63.200 -0.011 0.000 1.054 20 S HN 0.704 nan 8.310 nan 0.000 0.516 21 D N 1.737 122.126 120.400 -0.017 0.000 2.382 21 D HA 0.280 4.928 4.640 0.014 0.000 0.240 21 D C 0.158 176.437 176.300 -0.034 0.000 1.146 21 D CA 0.088 54.075 54.000 -0.023 0.000 0.897 21 D CB 0.607 41.395 40.800 -0.022 0.000 1.197 21 D HN 0.605 nan 8.370 nan 0.000 0.432 22 A N 1.776 124.569 122.820 -0.044 0.000 2.451 22 A HA 0.014 4.343 4.320 0.014 0.000 0.266 22 A C 0.531 178.065 177.584 -0.083 0.000 1.119 22 A CA -0.305 51.690 52.037 -0.070 0.000 0.786 22 A CB 0.144 19.096 19.000 -0.080 0.000 1.061 22 A HN 0.492 nan 8.150 nan 0.000 0.503 23 D N 3.361 123.703 120.400 -0.097 0.000 2.488 23 D HA 0.042 4.690 4.640 0.014 0.000 0.238 23 D C -1.363 174.859 176.300 -0.129 0.000 1.138 23 D CA -1.076 52.866 54.000 -0.098 0.000 0.873 23 D CB 1.017 41.759 40.800 -0.096 0.000 1.183 23 D HN 0.223 nan 8.370 nan 0.000 0.458 24 P HA -0.141 nan 4.420 nan 0.000 0.219 24 P C 1.180 178.407 177.300 -0.121 0.000 1.146 24 P CA 1.018 64.062 63.100 -0.093 0.000 0.808 24 P CB 0.012 31.678 31.700 -0.056 0.000 0.779 25 S N -1.916 113.705 115.700 -0.132 0.000 2.603 25 S HA -0.048 4.430 4.470 0.014 0.000 0.229 25 S C 1.461 175.854 174.600 -0.344 0.000 0.972 25 S CA 1.206 59.326 58.200 -0.134 0.000 0.935 25 S CB -1.505 61.657 63.200 -0.064 0.000 0.769 25 S HN 0.307 nan 8.310 nan 0.000 0.536 26 T N -0.857 113.351 114.554 -0.578 0.000 3.054 26 T HA 0.260 4.618 4.350 0.014 0.000 0.255 26 T C 1.394 175.672 174.700 -0.705 0.000 1.035 26 T CA -0.030 61.280 62.100 -1.318 0.000 0.941 26 T CB -0.093 68.123 68.868 -1.088 0.000 1.026 26 T HN 0.623 nan 8.240 nan 0.000 0.533 27 K N 1.332 121.543 120.400 -0.314 0.000 2.152 27 K HA -0.130 4.198 4.320 0.014 0.000 0.206 27 K C 0.784 177.362 176.600 -0.036 0.000 1.048 27 K CA 1.743 57.949 56.287 -0.135 0.000 0.933 27 K CB -0.215 32.238 32.500 -0.079 0.000 0.721 27 K HN 0.182 nan 8.250 nan 0.000 0.447 28 D N -0.145 120.282 120.400 0.045 0.000 2.368 28 D HA 0.118 4.766 4.640 0.014 0.000 0.218 28 D C -0.424 176.033 176.300 0.263 0.000 1.112 28 D CA -0.136 53.940 54.000 0.127 0.000 0.834 28 D CB 0.027 40.894 40.800 0.112 0.000 0.953 28 D HN 0.015 nan 8.370 nan 0.000 0.505 29 F N 1.521 121.466 119.950 -0.009 0.000 2.506 29 F HA 0.239 4.773 4.527 0.012 0.000 0.351 29 F C 0.776 176.569 175.800 -0.012 0.000 1.136 29 F CA -0.976 57.017 58.000 -0.011 0.000 1.298 29 F CB 0.075 39.070 39.000 -0.008 0.000 1.145 29 F HN -0.165 nan 8.300 nan 0.000 0.593 30 L N 1.760 123.060 121.223 0.128 0.000 2.434 30 L HA 0.644 4.992 4.340 0.014 0.000 0.260 30 L C -1.400 175.485 176.870 0.026 0.000 0.983 30 L CA -1.162 53.717 54.840 0.064 0.000 0.820 30 L CB 1.629 43.703 42.059 0.026 0.000 1.361 30 L HN 0.303 nan 8.230 nan 0.000 0.410 31 L N 2.439 123.679 121.223 0.028 0.000 2.312 31 L HA 0.371 4.719 4.340 0.014 0.000 0.287 31 L C 1.111 177.982 176.870 0.002 0.000 1.091 31 L CA 0.729 55.579 54.840 0.017 0.000 0.846 31 L CB 0.353 42.429 42.059 0.029 0.000 1.219 31 L HN 0.929 nan 8.230 nan 0.000 0.439 32 Q N 3.078 122.871 119.800 -0.012 0.000 2.204 32 Q HA 0.051 4.399 4.340 0.014 0.000 0.198 32 Q C -0.266 175.742 176.000 0.014 0.000 0.946 32 Q CA 0.969 56.761 55.803 -0.019 0.000 0.859 32 Q CB 0.541 29.255 28.738 -0.041 0.000 0.946 32 Q HN 0.866 nan 8.270 nan 0.000 0.474 33 Q N -1.543 118.270 119.800 0.023 0.000 2.534 33 Q HA 0.560 4.908 4.340 0.014 0.000 0.290 33 Q C -1.425 174.565 176.000 -0.017 0.000 0.991 33 Q CA -0.829 54.996 55.803 0.036 0.000 0.783 33 Q CB 1.621 30.431 28.738 0.121 0.000 1.470 33 Q HN -0.210 nan 8.270 nan 0.000 0.406 34 T N 2.098 116.615 114.554 -0.061 0.000 2.879 34 T HA 0.474 4.833 4.350 0.014 0.000 0.290 34 T C -1.026 173.543 174.700 -0.218 0.000 0.993 34 T CA -0.635 61.394 62.100 -0.118 0.000 0.975 34 T CB 1.247 70.065 68.868 -0.082 0.000 0.981 34 T HN 0.550 nan 8.240 nan 0.000 0.439 35 M N 5.105 124.543 119.600 -0.269 0.000 2.268 35 M HA 0.583 5.072 4.480 0.014 0.000 0.344 35 M C -1.914 174.120 176.300 -0.444 0.000 1.106 35 M CA -0.876 54.227 55.300 -0.329 0.000 1.010 35 M CB 0.500 32.936 32.600 -0.272 0.000 1.649 35 M HN 0.594 nan 8.290 nan 0.000 0.443 36 L N 4.552 125.489 121.223 -0.476 0.000 2.381 36 L HA 0.591 4.939 4.340 0.014 0.000 0.268 36 L C -0.192 176.427 176.870 -0.419 0.000 0.997 36 L CA -0.904 53.570 54.840 -0.609 0.000 0.818 36 L CB 2.446 43.974 42.059 -0.885 0.000 1.310 36 L HN 0.683 nan 8.230 nan 0.000 0.416 37 R N 1.473 121.711 120.500 -0.436 0.000 2.357 37 R HA 0.574 4.922 4.340 0.014 0.000 0.296 37 R C -0.796 175.280 176.300 -0.373 0.000 1.052 37 R CA -0.573 55.199 56.100 -0.546 0.000 0.988 37 R CB 1.753 31.390 30.300 -1.105 0.000 1.025 37 R HN 0.473 nan 8.270 nan 0.000 0.469 38 V N -0.205 119.684 119.914 -0.042 0.000 2.588 38 V HA 0.300 4.428 4.120 0.014 0.000 0.304 38 V C 0.865 177.212 176.094 0.421 0.000 1.042 38 V CA -0.942 61.492 62.300 0.223 0.000 0.877 38 V CB 1.950 33.870 31.823 0.161 0.000 0.996 38 V HN 0.823 nan 8.190 nan 0.000 0.425 39 K N 1.828 122.495 120.400 0.444 0.000 2.057 39 K HA -0.062 4.266 4.320 0.014 0.000 0.206 39 K C 0.247 176.968 176.600 0.201 0.000 1.050 39 K CA 1.803 58.289 56.287 0.331 0.000 0.935 39 K CB 0.227 32.816 32.500 0.148 0.000 0.715 39 K HN 0.919 nan 8.250 nan 0.000 0.439 40 D N -0.704 119.740 120.400 0.073 0.000 2.476 40 D HA 0.148 4.796 4.640 0.014 0.000 0.251 40 D C -2.126 174.089 176.300 -0.141 0.000 1.291 40 D CA -2.195 51.765 54.000 -0.067 0.000 0.939 40 D CB 2.010 42.795 40.800 -0.025 0.000 1.221 40 D HN -0.081 nan 8.370 nan 0.000 0.567 41 P HA -0.092 nan 4.420 nan 0.000 0.223 41 P C 0.984 178.121 177.300 -0.272 0.000 1.151 41 P CA 0.644 63.532 63.100 -0.353 0.000 0.787 41 P CB 0.729 32.094 31.700 -0.560 0.000 0.788 42 K N 0.643 120.928 120.400 -0.191 0.000 2.057 42 K HA -0.104 4.224 4.320 0.014 0.000 0.207 42 K C 2.227 178.790 176.600 -0.061 0.000 1.049 42 K CA 1.374 57.593 56.287 -0.112 0.000 0.931 42 K CB -0.198 32.257 32.500 -0.075 0.000 0.714 42 K HN 0.188 nan 8.250 nan 0.000 0.440 43 K N 0.547 120.919 120.400 -0.045 0.000 2.057 43 K HA -0.049 4.279 4.320 0.014 0.000 0.206 43 K C 2.367 178.987 176.600 0.033 0.000 1.050 43 K CA 1.359 57.642 56.287 -0.006 0.000 0.935 43 K CB -0.055 32.436 32.500 -0.016 0.000 0.715 43 K HN -0.016 nan 8.250 nan 0.000 0.439 44 S N 1.614 117.334 115.700 0.033 0.000 2.368 44 S HA -0.077 4.401 4.470 0.014 0.000 0.225 44 S C 1.985 176.717 174.600 0.220 0.000 1.030 44 S CA 1.032 59.326 58.200 0.157 0.000 0.999 44 S CB -0.243 63.043 63.200 0.143 0.000 0.844 44 S HN 0.176 nan 8.310 nan 0.000 0.459 45 L N 1.179 122.427 121.223 0.043 0.000 2.046 45 L HA -0.181 4.167 4.340 0.014 0.000 0.208 45 L C 2.436 179.352 176.870 0.078 0.000 1.077 45 L CA 1.668 56.528 54.840 0.035 0.000 0.747 45 L CB -0.629 41.373 42.059 -0.094 0.000 0.896 45 L HN 0.318 nan 8.230 nan 0.000 0.432 46 D N -0.218 120.215 120.400 0.056 0.000 2.117 46 D HA -0.277 4.371 4.640 0.014 0.000 0.197 46 D C 2.051 178.390 176.300 0.065 0.000 0.987 46 D CA 1.205 55.236 54.000 0.051 0.000 0.829 46 D CB -0.083 40.741 40.800 0.040 0.000 0.961 46 D HN 0.210 nan 8.370 nan 0.000 0.460 47 F N -0.281 119.623 119.950 -0.076 0.000 2.051 47 F HA -0.190 4.345 4.527 0.012 0.000 0.296 47 F C 1.777 177.442 175.800 -0.224 0.000 1.122 47 F CA 1.522 59.407 58.000 -0.192 0.000 1.201 47 F CB -0.562 38.246 39.000 -0.321 0.000 0.978 47 F HN 0.004 nan 8.300 nan 0.000 0.472 48 Y N 0.498 120.871 120.300 0.122 0.000 2.293 48 Y HA -0.182 4.374 4.550 0.011 0.000 0.291 48 Y C 2.809 178.660 175.900 -0.082 0.000 1.137 48 Y CA 1.787 59.880 58.100 -0.012 0.000 1.202 48 Y CB -1.114 37.382 38.460 0.060 0.000 0.990 48 Y HN 0.261 nan 8.280 nan 0.000 0.537 49 T N -2.317 112.280 114.554 0.072 0.000 2.901 49 T HA -0.039 4.319 4.350 0.014 0.000 0.252 49 T C 1.977 176.679 174.700 0.003 0.000 1.035 49 T CA 0.813 62.937 62.100 0.040 0.000 1.142 49 T CB -0.252 68.647 68.868 0.052 0.000 0.869 49 T HN 0.199 nan 8.240 nan 0.000 0.442 50 R N 0.527 121.012 120.500 -0.025 0.000 2.062 50 R HA 0.075 4.423 4.340 0.014 0.000 0.226 50 R C 2.307 178.567 176.300 -0.067 0.000 1.125 50 R CA 1.120 57.203 56.100 -0.029 0.000 0.966 50 R CB -0.370 29.919 30.300 -0.018 0.000 0.861 50 R HN 0.321 nan 8.270 nan 0.000 0.433 51 V N 0.795 120.586 119.914 -0.204 0.000 2.302 51 V HA -0.117 4.011 4.120 0.014 0.000 0.243 51 V C 2.074 178.079 176.094 -0.148 0.000 1.036 51 V CA 1.345 63.488 62.300 -0.260 0.000 1.020 51 V CB -0.171 31.232 31.823 -0.701 0.000 0.657 51 V HN 0.318 nan 8.190 nan 0.000 0.453 52 L N 0.118 121.190 121.223 -0.251 0.000 2.567 52 L HA 0.344 4.692 4.340 0.014 0.000 0.225 52 L C 1.627 178.613 176.870 0.193 0.000 1.119 52 L CA 0.806 55.647 54.840 0.000 0.000 0.871 52 L CB -0.149 41.881 42.059 -0.048 0.000 1.036 52 L HN 0.590 nan 8.230 nan 0.000 0.459 53 G N 0.662 109.533 108.800 0.119 0.000 2.160 53 G HA2 -0.295 3.673 3.960 0.014 0.000 0.251 53 G HA3 -0.295 3.673 3.960 0.014 0.000 0.251 53 G C 0.230 175.246 174.900 0.192 0.000 1.008 53 G CA 0.121 45.332 45.100 0.186 0.000 0.724 53 G HN 0.228 nan 8.290 nan 0.000 0.514 54 M N 0.122 119.715 119.600 -0.011 0.000 2.283 54 M HA 0.472 4.960 4.480 0.014 0.000 0.314 54 M C 0.561 176.836 176.300 -0.040 0.000 1.153 54 M CA 0.131 55.283 55.300 -0.247 0.000 1.084 54 M CB 1.053 33.449 32.600 -0.339 0.000 1.468 54 M HN 0.093 nan 8.290 nan 0.000 0.474 55 T N 1.950 116.489 114.554 -0.025 0.000 2.823 55 T HA 0.429 4.787 4.350 0.014 0.000 0.279 55 T C -0.853 173.893 174.700 0.077 0.000 0.998 55 T CA -0.684 61.451 62.100 0.058 0.000 0.994 55 T CB 1.219 70.149 68.868 0.103 0.000 0.960 55 T HN 0.412 nan 8.240 nan 0.000 0.448 56 L N 5.433 126.717 121.223 0.102 0.000 2.385 56 L HA 0.356 4.704 4.340 0.014 0.000 0.281 56 L C 0.896 177.870 176.870 0.173 0.000 1.106 56 L CA 0.140 55.067 54.840 0.144 0.000 0.856 56 L CB -0.361 41.791 42.059 0.155 0.000 1.186 56 L HN 0.750 nan 8.230 nan 0.000 0.453 57 I N 1.170 121.869 120.570 0.214 0.000 3.783 57 I HA 0.367 4.546 4.170 0.014 0.000 0.310 57 I C 0.125 176.387 176.117 0.242 0.000 1.274 57 I CA -0.055 61.405 61.300 0.267 0.000 1.294 57 I CB 0.145 38.352 38.000 0.345 0.000 1.051 57 I HN 0.654 nan 8.210 nan 0.000 0.435 58 Q N 1.932 121.875 119.800 0.237 0.000 2.443 58 Q HA 0.383 4.731 4.340 0.014 0.000 0.258 58 Q C -1.542 174.590 176.000 0.221 0.000 0.967 58 Q CA -0.580 55.339 55.803 0.193 0.000 0.951 58 Q CB 1.579 30.388 28.738 0.119 0.000 1.459 58 Q HN 0.284 nan 8.270 nan 0.000 0.415 59 K N 2.808 123.274 120.400 0.110 0.000 2.345 59 K HA 0.804 5.133 4.320 0.014 0.000 0.255 59 K C -1.530 175.035 176.600 -0.059 0.000 0.934 59 K CA -0.551 55.724 56.287 -0.020 0.000 0.801 59 K CB 1.102 33.590 32.500 -0.021 0.000 1.137 59 K HN 0.776 nan 8.250 nan 0.000 0.424 60 C N 2.878 122.116 119.300 -0.103 0.000 2.498 60 C HA 0.539 5.007 4.460 0.014 0.000 0.316 60 C C -1.158 173.666 174.990 -0.277 0.000 1.209 60 C CA -0.957 57.968 59.018 -0.156 0.000 1.518 60 C CB 1.076 28.848 27.740 0.054 0.000 2.147 60 C HN 0.795 nan 8.230 nan 0.000 0.483 61 D N 1.098 121.212 120.400 -0.476 0.000 2.498 61 D HA 0.453 5.101 4.640 0.014 0.000 0.247 61 D C -1.262 174.571 176.300 -0.777 0.000 1.070 61 D CA -0.151 53.642 54.000 -0.346 0.000 0.842 61 D CB 1.861 42.631 40.800 -0.049 0.000 1.361 61 D HN 0.405 nan 8.370 nan 0.000 0.484 62 F N 1.763 121.442 119.950 -0.452 0.000 2.564 62 F HA 0.258 4.793 4.527 0.013 0.000 0.361 62 F C -1.683 173.774 175.800 -0.572 0.000 1.161 62 F CA -1.699 55.958 58.000 -0.572 0.000 1.198 62 F CB 1.662 40.055 39.000 -1.012 0.000 1.424 62 F HN 0.104 nan 8.300 nan 0.000 0.517 63 P HA -0.184 nan 4.420 nan 0.000 0.216 63 P C 1.869 179.056 177.300 -0.187 0.000 1.153 63 P CA 1.609 64.630 63.100 -0.132 0.000 0.858 63 P CB 0.398 32.156 31.700 0.096 0.000 0.789 64 I N -1.770 118.736 120.570 -0.108 0.000 2.286 64 I HA -0.193 3.986 4.170 0.014 0.000 0.248 64 I C 2.107 178.159 176.117 -0.108 0.000 1.115 64 I CA 1.608 62.865 61.300 -0.072 0.000 1.392 64 I CB -0.553 37.433 38.000 -0.025 0.000 1.065 64 I HN -0.057 nan 8.210 nan 0.000 0.418 65 M N 0.057 119.565 119.600 -0.153 0.000 2.495 65 M HA 0.101 4.589 4.480 0.014 0.000 0.237 65 M C -0.115 176.071 176.300 -0.190 0.000 1.131 65 M CA 0.261 55.512 55.300 -0.082 0.000 1.032 65 M CB 0.248 32.904 32.600 0.094 0.000 1.513 65 M HN 0.007 nan 8.290 nan 0.000 0.488 66 K N 1.446 121.495 120.400 -0.586 0.000 3.393 66 K HA -0.191 4.138 4.320 0.014 0.000 0.272 66 K C -1.021 174.856 176.600 -1.205 0.000 1.004 66 K CA 0.686 56.293 56.287 -1.134 0.000 0.764 66 K CB -2.362 29.879 32.500 -0.432 0.000 1.373 66 K HN 0.531 nan 8.250 nan 0.000 0.458 67 F N -3.102 116.111 119.950 -1.229 0.000 2.668 67 F HA 0.699 5.234 4.527 0.014 0.000 0.309 67 F C -0.702 175.045 175.800 -0.088 0.000 1.117 67 F CA -0.976 56.650 58.000 -0.623 0.000 0.951 67 F CB 1.573 40.414 39.000 -0.266 0.000 1.323 67 F HN -0.167 nan 8.300 nan 0.000 0.451 68 S N 1.646 117.604 115.700 0.430 0.000 2.568 68 S HA 0.838 5.316 4.470 0.014 0.000 0.293 68 S C -1.230 173.559 174.600 0.316 0.000 1.089 68 S CA -0.827 57.572 58.200 0.332 0.000 0.945 68 S CB 1.898 65.315 63.200 0.363 0.000 1.077 68 S HN 0.660 nan 8.310 nan 0.000 0.485 69 L N 2.136 123.401 121.223 0.069 0.000 2.365 69 L HA 0.574 4.922 4.340 0.014 0.000 0.273 69 L C -1.725 174.992 176.870 -0.255 0.000 1.000 69 L CA -0.735 54.126 54.840 0.036 0.000 0.819 69 L CB 1.327 43.520 42.059 0.224 0.000 1.284 69 L HN 0.660 nan 8.230 nan 0.000 0.418 70 Y N 1.931 122.220 120.300 -0.018 0.000 2.326 70 Y HA 0.442 4.999 4.550 0.013 0.000 0.331 70 Y C -0.528 175.274 175.900 -0.163 0.000 0.962 70 Y CA -0.467 57.637 58.100 0.007 0.000 1.167 70 Y CB 1.415 39.886 38.460 0.019 0.000 1.148 70 Y HN 0.281 nan 8.280 nan 0.000 0.463 71 F N 4.416 124.436 119.950 0.116 0.000 2.411 71 F HA 0.539 5.074 4.527 0.012 0.000 0.355 71 F C -0.322 175.496 175.800 0.031 0.000 1.117 71 F CA -0.476 57.550 58.000 0.044 0.000 1.139 71 F CB 0.673 39.690 39.000 0.027 0.000 1.120 71 F HN 0.246 nan 8.300 nan 0.000 0.493 72 L N 3.430 124.696 121.223 0.072 0.000 2.342 72 L HA 0.947 5.295 4.340 0.014 0.000 0.271 72 L C -0.390 176.456 176.870 -0.041 0.000 1.008 72 L CA -0.657 54.182 54.840 -0.001 0.000 0.818 72 L CB 1.990 43.982 42.059 -0.112 0.000 1.296 72 L HN 0.731 nan 8.230 nan 0.000 0.427 73 A N 0.806 123.580 122.820 -0.078 0.000 2.601 73 A HA 0.614 4.942 4.320 0.014 0.000 0.291 73 A C -1.989 175.508 177.584 -0.144 0.000 1.075 73 A CA -0.514 51.463 52.037 -0.099 0.000 0.671 73 A CB 0.752 19.749 19.000 -0.006 0.000 1.277 73 A HN 0.461 nan 8.150 nan 0.000 0.417 74 Y N 1.679 122.022 120.300 0.072 0.000 2.714 74 Y HA 0.442 5.003 4.550 0.017 0.000 0.333 74 Y C 0.367 176.317 175.900 0.083 0.000 1.220 74 Y CA 0.230 58.377 58.100 0.078 0.000 1.513 74 Y CB 0.351 38.850 38.460 0.066 0.000 1.435 74 Y HN 0.490 nan 8.280 nan 0.000 0.489 75 E N 0.544 120.876 120.200 0.220 0.000 2.367 75 E HA 0.148 4.506 4.350 0.014 0.000 0.273 75 E C -1.400 175.332 176.600 0.220 0.000 0.903 75 E CA -0.985 55.554 56.400 0.231 0.000 0.764 75 E CB 2.321 32.196 29.700 0.291 0.000 1.252 75 E HN 0.308 nan 8.360 nan 0.000 0.446 76 D N 1.431 121.956 120.400 0.208 0.000 2.351 76 D HA 0.030 4.679 4.640 0.014 0.000 0.251 76 D C 0.920 177.294 176.300 0.122 0.000 1.137 76 D CA 0.126 54.213 54.000 0.144 0.000 0.879 76 D CB 0.935 41.802 40.800 0.111 0.000 1.181 76 D HN 0.266 nan 8.370 nan 0.000 0.448 77 K N 2.824 123.275 120.400 0.085 0.000 2.160 77 K HA -0.166 4.163 4.320 0.014 0.000 0.206 77 K C 0.950 177.538 176.600 -0.019 0.000 1.047 77 K CA 0.891 57.205 56.287 0.044 0.000 0.930 77 K CB 0.137 32.661 32.500 0.040 0.000 0.720 77 K HN 0.450 nan 8.250 nan 0.000 0.450 78 N N 1.191 119.882 118.700 -0.015 0.000 2.512 78 N HA -0.099 4.649 4.740 0.014 0.000 0.183 78 N C 0.476 175.923 175.510 -0.104 0.000 1.073 78 N CA 0.877 53.898 53.050 -0.048 0.000 0.911 78 N CB 0.071 38.547 38.487 -0.018 0.000 0.964 78 N HN 0.219 nan 8.380 nan 0.000 0.447 79 D N 0.343 120.668 120.400 -0.126 0.000 2.350 79 D HA 0.142 4.790 4.640 0.014 0.000 0.213 79 D C 0.515 176.367 176.300 -0.748 0.000 1.031 79 D CA -0.019 53.830 54.000 -0.251 0.000 0.861 79 D CB 0.616 41.419 40.800 0.006 0.000 0.926 79 D HN 0.256 nan 8.370 nan 0.000 0.520 80 I N 2.833 123.006 120.570 -0.661 0.000 2.517 80 I HA 0.090 4.268 4.170 0.014 0.000 0.285 80 I C -1.950 173.829 176.117 -0.564 0.000 1.106 80 I CA -1.590 59.193 61.300 -0.862 0.000 1.402 80 I CB 0.360 38.144 38.000 -0.361 0.000 1.399 80 I HN -0.317 nan 8.210 nan 0.000 0.535 81 P HA 0.083 nan 4.420 nan 0.000 0.269 81 P C 0.194 177.383 177.300 -0.185 0.000 1.215 81 P CA -0.255 62.653 63.100 -0.320 0.000 0.780 81 P CB 0.825 32.371 31.700 -0.256 0.000 0.898 82 K N 0.479 120.803 120.400 -0.126 0.000 2.137 82 K HA 0.014 4.343 4.320 0.014 0.000 0.202 82 K C 0.372 176.937 176.600 -0.058 0.000 1.052 82 K CA 0.661 56.899 56.287 -0.082 0.000 0.961 82 K CB 0.160 32.620 32.500 -0.067 0.000 0.741 82 K HN 0.531 nan 8.250 nan 0.000 0.452 83 E N 1.786 121.953 120.200 -0.054 0.000 2.344 83 E HA -0.071 4.288 4.350 0.014 0.000 0.270 83 E C 0.509 177.093 176.600 -0.027 0.000 1.021 83 E CA 0.227 56.607 56.400 -0.035 0.000 0.887 83 E CB 1.413 31.096 29.700 -0.029 0.000 0.997 83 E HN 0.135 nan 8.360 nan 0.000 0.429 84 K N 3.171 123.559 120.400 -0.020 0.000 2.034 84 K HA -0.250 4.078 4.320 0.014 0.000 0.214 84 K C 0.695 177.291 176.600 -0.006 0.000 1.051 84 K CA 2.035 58.314 56.287 -0.015 0.000 0.931 84 K CB 0.135 32.624 32.500 -0.018 0.000 0.715 84 K HN 0.279 nan 8.250 nan 0.000 0.446 85 D N 0.402 120.799 120.400 -0.005 0.000 2.144 85 D HA -0.113 4.535 4.640 0.014 0.000 0.200 85 D C 1.786 178.096 176.300 0.016 0.000 0.978 85 D CA 1.171 55.173 54.000 0.003 0.000 0.833 85 D CB -0.071 40.730 40.800 0.001 0.000 0.961 85 D HN 0.420 nan 8.370 nan 0.000 0.470 86 E N 0.449 120.657 120.200 0.013 0.000 2.106 86 E HA -0.159 4.199 4.350 0.014 0.000 0.192 86 E C 1.928 178.568 176.600 0.066 0.000 0.984 86 E CA 0.649 57.068 56.400 0.030 0.000 0.806 86 E CB 0.042 29.742 29.700 0.000 0.000 0.750 86 E HN 0.187 nan 8.360 nan 0.000 0.458 87 K N 1.242 121.663 120.400 0.036 0.000 2.026 87 K HA -0.160 4.169 4.320 0.014 0.000 0.208 87 K C 2.053 178.734 176.600 0.135 0.000 1.048 87 K CA 1.210 57.541 56.287 0.074 0.000 0.929 87 K CB -0.066 32.447 32.500 0.021 0.000 0.713 87 K HN 0.046 nan 8.250 nan 0.000 0.439 88 I N 0.872 121.477 120.570 0.058 0.000 2.226 88 I HA -0.241 3.937 4.170 0.014 0.000 0.245 88 I C 2.495 178.616 176.117 0.006 0.000 1.100 88 I CA 1.186 62.492 61.300 0.011 0.000 1.374 88 I CB -0.415 37.579 38.000 -0.010 0.000 1.057 88 I HN 0.273 nan 8.210 nan 0.000 0.413 89 A N -0.013 122.832 122.820 0.042 0.000 1.933 89 A HA -0.259 4.069 4.320 0.014 0.000 0.218 89 A C 2.105 179.729 177.584 0.066 0.000 1.175 89 A CA 1.422 53.480 52.037 0.035 0.000 0.628 89 A CB -1.041 17.988 19.000 0.048 0.000 0.814 89 A HN 0.683 nan 8.150 nan 0.000 0.444 90 W N 0.433 121.698 121.300 -0.059 0.000 2.407 90 W HA 0.037 4.706 4.660 0.015 0.000 0.305 90 W C 2.392 178.869 176.519 -0.071 0.000 1.196 90 W CA 1.805 59.121 57.345 -0.049 0.000 1.311 90 W CB -0.159 29.282 29.460 -0.033 0.000 1.135 90 W HN 0.313 nan 8.180 nan 0.000 0.514 91 A N 0.379 123.234 122.820 0.058 0.000 1.902 91 A HA -0.148 4.181 4.320 0.014 0.000 0.217 91 A C 1.957 179.303 177.584 -0.397 0.000 1.181 91 A CA 1.658 53.565 52.037 -0.217 0.000 0.623 91 A CB -1.069 17.891 19.000 -0.066 0.000 0.818 91 A HN 0.360 nan 8.150 nan 0.000 0.443 92 L N 0.587 121.614 121.223 -0.327 0.000 2.599 92 L HA -0.002 4.346 4.340 0.014 0.000 0.230 92 L C 1.609 178.342 176.870 -0.227 0.000 1.141 92 L CA 0.839 55.486 54.840 -0.321 0.000 0.877 92 L CB -0.019 41.880 42.059 -0.267 0.000 1.009 92 L HN 0.559 nan 8.230 nan 0.000 0.447 93 S N -2.494 113.056 115.700 -0.251 0.000 2.629 93 S HA 0.238 4.716 4.470 0.014 0.000 0.236 93 S C 0.646 175.084 174.600 -0.270 0.000 1.010 93 S CA -0.720 57.357 58.200 -0.205 0.000 0.981 93 S CB 0.272 63.387 63.200 -0.141 0.000 0.919 93 S HN 0.078 nan 8.310 nan 0.000 0.514 94 R N 2.444 122.716 120.500 -0.380 0.000 2.441 94 R HA 0.443 4.791 4.340 0.014 0.000 0.284 94 R C -0.001 176.189 176.300 -0.183 0.000 1.070 94 R CA -0.140 55.742 56.100 -0.363 0.000 1.047 94 R CB 0.359 30.368 30.300 -0.485 0.000 1.016 94 R HN 0.376 nan 8.270 nan 0.000 0.477 95 K N 0.825 121.155 120.400 -0.116 0.000 2.168 95 K HA 0.291 4.619 4.320 0.014 0.000 0.258 95 K C 0.153 176.740 176.600 -0.021 0.000 1.010 95 K CA 0.304 56.561 56.287 -0.049 0.000 0.929 95 K CB 0.699 33.187 32.500 -0.019 0.000 0.998 95 K HN 0.706 nan 8.250 nan 0.000 0.479 96 A N 1.001 123.825 122.820 0.008 0.000 2.610 96 A HA -0.159 4.169 4.320 0.014 0.000 0.299 96 A C 0.297 177.901 177.584 0.033 0.000 1.487 96 A CA 1.188 53.246 52.037 0.035 0.000 0.743 96 A CB -2.486 16.553 19.000 0.065 0.000 1.070 96 A HN 0.758 nan 8.150 nan 0.000 0.439 97 T N -2.211 112.360 114.554 0.027 0.000 2.927 97 T HA 0.716 5.074 4.350 0.014 0.000 0.281 97 T C -0.202 174.505 174.700 0.011 0.000 0.998 97 T CA -0.427 61.701 62.100 0.047 0.000 1.019 97 T CB 1.716 70.674 68.868 0.151 0.000 1.061 97 T HN 1.491 nan 8.240 nan 0.000 0.518 98 L N 1.243 122.435 121.223 -0.052 0.000 2.325 98 L HA 0.529 4.877 4.340 0.014 0.000 0.281 98 L C -0.268 176.423 176.870 -0.298 0.000 1.004 98 L CA -0.496 54.233 54.840 -0.184 0.000 0.823 98 L CB 1.378 43.274 42.059 -0.272 0.000 1.236 98 L HN 0.928 nan 8.230 nan 0.000 0.415 99 E N 5.734 125.688 120.200 -0.410 0.000 2.113 99 E HA 0.395 4.753 4.350 0.014 0.000 0.273 99 E C -1.543 174.789 176.600 -0.446 0.000 0.924 99 E CA -0.551 55.431 56.400 -0.697 0.000 0.764 99 E CB 0.825 30.061 29.700 -0.775 0.000 1.104 99 E HN 0.658 nan 8.360 nan 0.000 0.406 100 L N 4.021 125.052 121.223 -0.319 0.000 2.282 100 L HA 0.363 4.712 4.340 0.014 0.000 0.288 100 L C -0.021 176.849 176.870 0.001 0.000 1.033 100 L CA -0.648 54.105 54.840 -0.146 0.000 0.807 100 L CB 1.713 43.738 42.059 -0.056 0.000 1.209 100 L HN 0.482 nan 8.230 nan 0.000 0.423 101 T N 1.641 116.176 114.554 -0.032 0.000 2.767 101 T HA 0.211 4.569 4.350 0.014 0.000 0.284 101 T C -0.493 174.346 174.700 0.231 0.000 0.973 101 T CA -0.243 61.893 62.100 0.060 0.000 0.996 101 T CB 0.431 69.223 68.868 -0.127 0.000 0.927 101 T HN 0.443 nan 8.240 nan 0.000 0.456 102 H N 4.427 123.676 119.070 0.298 0.000 2.595 102 H HA 0.271 4.835 4.556 0.013 0.000 0.313 102 H C -0.652 174.926 175.328 0.415 0.000 1.023 102 H CA -0.916 55.357 56.048 0.376 0.000 1.218 102 H CB 0.487 30.554 29.762 0.508 0.000 1.403 102 H HN 0.421 nan 8.280 nan 0.000 0.477 103 N N 5.653 124.456 118.700 0.171 0.000 2.406 103 N HA -0.039 4.709 4.740 0.014 0.000 0.251 103 N C -0.352 175.124 175.510 -0.056 0.000 1.069 103 N CA -0.272 52.809 53.050 0.053 0.000 0.947 103 N CB 0.462 39.017 38.487 0.115 0.000 1.111 103 N HN 0.460 nan 8.380 nan 0.000 0.497 104 W N 1.267 122.364 121.300 -0.338 0.000 2.314 104 W HA 0.133 4.801 4.660 0.013 0.000 0.339 104 W C 1.528 178.003 176.519 -0.073 0.000 1.293 104 W CA 0.275 57.432 57.345 -0.315 0.000 1.288 104 W CB -0.580 28.813 29.460 -0.111 0.000 1.186 104 W HN 0.808 nan 8.180 nan 0.000 0.566 105 G N 0.521 109.464 108.800 0.239 0.000 2.258 105 G HA2 -0.400 3.568 3.960 0.014 0.000 0.233 105 G HA3 -0.400 3.568 3.960 0.014 0.000 0.233 105 G C 1.146 176.143 174.900 0.162 0.000 1.006 105 G CA 0.829 46.037 45.100 0.179 0.000 0.620 105 G HN 0.709 nan 8.290 nan 0.000 0.511 106 T N 0.467 115.142 114.554 0.202 0.000 2.833 106 T HA -0.040 4.318 4.350 0.014 0.000 0.269 106 T C 2.036 176.813 174.700 0.128 0.000 1.054 106 T CA 1.905 64.092 62.100 0.144 0.000 1.135 106 T CB -0.321 68.648 68.868 0.169 0.000 0.869 106 T HN 0.711 nan 8.240 nan 0.000 0.466 107 E N 1.893 122.206 120.200 0.188 0.000 2.265 107 E HA -0.165 4.193 4.350 0.014 0.000 0.196 107 E C 0.779 177.418 176.600 0.066 0.000 0.996 107 E CA 1.175 57.641 56.400 0.110 0.000 0.832 107 E CB -0.365 29.394 29.700 0.100 0.000 0.756 107 E HN 0.547 nan 8.360 nan 0.000 0.491 108 D N 0.857 121.298 120.400 0.069 0.000 2.398 108 D HA 0.033 4.682 4.640 0.014 0.000 0.210 108 D C -0.413 175.904 176.300 0.029 0.000 1.094 108 D CA 0.034 54.059 54.000 0.042 0.000 0.839 108 D CB 0.216 41.043 40.800 0.044 0.000 0.963 108 D HN 0.092 nan 8.370 nan 0.000 0.506 109 D N 1.025 121.440 120.400 0.026 0.000 2.412 109 D HA 0.087 4.735 4.640 0.014 0.000 0.224 109 D C 0.809 177.103 176.300 -0.011 0.000 1.093 109 D CA -0.261 53.744 54.000 0.007 0.000 0.850 109 D CB 1.204 42.007 40.800 0.005 0.000 1.046 109 D HN -0.234 nan 8.370 nan 0.000 0.507 110 E N 0.928 121.122 120.200 -0.009 0.000 2.265 110 E HA -0.115 4.243 4.350 0.014 0.000 0.196 110 E C 1.729 178.314 176.600 -0.025 0.000 0.996 110 E CA 1.239 57.630 56.400 -0.015 0.000 0.832 110 E CB -0.209 29.485 29.700 -0.009 0.000 0.756 110 E HN 0.562 nan 8.360 nan 0.000 0.491 111 T N -2.256 112.282 114.554 -0.028 0.000 3.107 111 T HA 0.007 4.366 4.350 0.014 0.000 0.249 111 T C 0.794 175.459 174.700 -0.057 0.000 1.096 111 T CA -0.328 61.751 62.100 -0.035 0.000 1.012 111 T CB 0.201 69.052 68.868 -0.028 0.000 0.977 111 T HN -0.068 nan 8.240 nan 0.000 0.527 112 Q N 1.907 121.662 119.800 -0.075 0.000 2.266 112 Q HA 0.575 4.923 4.340 0.014 0.000 0.261 112 Q C -1.009 174.888 176.000 -0.172 0.000 0.985 112 Q CA -0.309 55.414 55.803 -0.134 0.000 0.873 112 Q CB 2.085 30.734 28.738 -0.149 0.000 1.306 112 Q HN 0.540 nan 8.270 nan 0.000 0.447 113 S N 1.972 117.523 115.700 -0.249 0.000 2.578 113 S HA 0.522 5.000 4.470 0.014 0.000 0.272 113 S C -1.572 172.845 174.600 -0.306 0.000 1.145 113 S CA -0.716 57.332 58.200 -0.253 0.000 0.835 113 S CB 0.483 63.616 63.200 -0.110 0.000 1.104 113 S HN 0.427 nan 8.310 nan 0.000 0.458 114 Y N 0.811 121.098 120.300 -0.021 0.000 2.432 114 Y HA 0.624 5.182 4.550 0.014 0.000 0.322 114 Y C 0.602 176.485 175.900 -0.029 0.000 1.246 114 Y CA -0.320 57.774 58.100 -0.010 0.000 1.268 114 Y CB 0.803 39.261 38.460 -0.002 0.000 1.276 114 Y HN 0.975 nan 8.280 nan 0.000 0.499 115 H N 1.316 120.446 119.070 0.099 0.000 2.459 115 H HA 0.244 4.809 4.556 0.015 0.000 0.332 115 H C 0.405 175.730 175.328 -0.005 0.000 1.094 115 H CA -1.037 55.016 56.048 0.008 0.000 1.224 115 H CB 0.843 30.625 29.762 0.033 0.000 1.449 115 H HN 0.606 nan 8.280 nan 0.000 0.484 116 N N 3.227 121.636 118.700 -0.485 0.000 2.461 116 N HA 0.066 4.814 4.740 0.014 0.000 0.188 116 N C 1.325 176.699 175.510 -0.226 0.000 1.134 116 N CA 0.622 53.503 53.050 -0.280 0.000 0.878 116 N CB 0.177 38.496 38.487 -0.279 0.000 0.972 116 N HN 0.897 nan 8.380 nan 0.000 0.456 117 G N -0.016 108.456 108.800 -0.547 0.000 2.179 117 G HA2 -0.324 3.644 3.960 0.014 0.000 0.260 117 G HA3 -0.324 3.644 3.960 0.014 0.000 0.260 117 G C 0.657 175.345 174.900 -0.352 0.000 0.977 117 G CA 0.354 45.301 45.100 -0.255 0.000 0.641 117 G HN 0.484 nan 8.290 nan 0.000 0.533 118 N N 0.373 118.739 118.700 -0.556 0.000 2.236 118 N HA 0.187 4.935 4.740 0.014 0.000 0.196 118 N C 0.724 176.063 175.510 -0.284 0.000 1.114 118 N CA 0.977 53.673 53.050 -0.591 0.000 0.859 118 N CB 0.692 38.409 38.487 -1.283 0.000 0.982 118 N HN 0.787 nan 8.380 nan 0.000 0.493 119 S N -0.469 115.148 115.700 -0.139 0.000 2.599 119 S HA 0.369 4.847 4.470 0.014 0.000 0.287 119 S C -0.822 173.869 174.600 0.152 0.000 1.105 119 S CA -0.962 57.257 58.200 0.032 0.000 0.899 119 S CB 2.195 65.440 63.200 0.076 0.000 1.100 119 S HN -0.135 nan 8.310 nan 0.000 0.482 120 D N 3.130 123.584 120.400 0.090 0.000 2.525 120 D HA 0.217 4.866 4.640 0.014 0.000 0.235 120 D C -2.015 174.294 176.300 0.015 0.000 1.137 120 D CA -0.087 53.949 54.000 0.059 0.000 0.868 120 D CB 0.200 41.009 40.800 0.015 0.000 1.180 120 D HN 0.447 nan 8.370 nan 0.000 0.465 121 P HA 0.217 nan 4.420 nan 0.000 0.286 121 P C -0.158 177.223 177.300 0.135 0.000 1.269 121 P CA -0.455 62.659 63.100 0.024 0.000 0.787 121 P CB 1.219 32.901 31.700 -0.029 0.000 0.920 122 R N 1.280 121.825 120.500 0.074 0.000 2.577 122 R HA 0.630 4.978 4.340 0.014 0.000 0.269 122 R C 1.000 177.319 176.300 0.031 0.000 1.084 122 R CA -0.060 56.064 56.100 0.039 0.000 1.163 122 R CB 0.717 31.001 30.300 -0.027 0.000 1.100 122 R HN 0.743 nan 8.270 nan 0.000 0.547 123 G N 1.221 110.026 108.800 0.007 0.000 3.326 123 G HA2 -0.037 3.931 3.960 0.014 0.000 0.138 123 G HA3 -0.037 3.931 3.960 0.014 0.000 0.138 123 G C -1.015 173.891 174.900 0.011 0.000 1.172 123 G CA -0.526 44.590 45.100 0.027 0.000 1.485 123 G HN 0.455 nan 8.290 nan 0.000 0.725 124 F N 3.190 123.090 119.950 -0.084 0.000 2.602 124 F HA 0.486 5.022 4.527 0.015 0.000 0.367 124 F C 1.206 176.906 175.800 -0.167 0.000 1.126 124 F CA 1.154 59.087 58.000 -0.111 0.000 1.321 124 F CB 1.532 40.481 39.000 -0.085 0.000 1.094 124 F HN 0.377 nan 8.300 nan 0.000 0.594 125 G N 3.785 111.947 108.800 -1.063 0.000 2.808 125 G HA2 0.177 4.145 3.960 0.014 0.000 0.210 125 G HA3 0.177 4.145 3.960 0.014 0.000 0.210 125 G C -0.251 174.027 174.900 -1.035 0.000 1.177 125 G CA 0.595 45.161 45.100 -0.890 0.000 0.853 125 G HN 0.888 nan 8.290 nan 0.000 0.625 126 H N -0.983 117.446 119.070 -1.068 0.000 2.950 126 H HA 0.425 4.986 4.556 0.009 0.000 0.307 126 H C -1.264 174.024 175.328 -0.068 0.000 1.403 126 H CA -0.919 54.890 56.048 -0.398 0.000 1.145 126 H CB 0.731 30.595 29.762 0.170 0.000 1.844 126 H HN 0.342 nan 8.280 nan 0.000 0.515 127 I N -0.670 120.140 120.570 0.400 0.000 2.707 127 I HA 0.832 5.010 4.170 0.014 0.000 0.309 127 I C 0.114 176.464 176.117 0.388 0.000 1.001 127 I CA -0.958 60.550 61.300 0.347 0.000 1.129 127 I CB 2.120 40.301 38.000 0.302 0.000 1.308 127 I HN 0.704 nan 8.210 nan 0.000 0.466 128 G N 4.976 113.954 108.800 0.298 0.000 2.617 128 G HA2 0.659 4.627 3.960 0.014 0.000 0.306 128 G HA3 0.659 4.627 3.960 0.014 0.000 0.306 128 G C -1.008 173.994 174.900 0.170 0.000 1.360 128 G CA -0.538 44.696 45.100 0.223 0.000 0.983 128 G HN 0.425 nan 8.290 nan 0.000 0.496 129 I N 1.719 122.371 120.570 0.137 0.000 2.354 129 I HA 0.493 4.671 4.170 0.014 0.000 0.292 129 I C 0.620 176.772 176.117 0.058 0.000 0.989 129 I CA -1.154 60.226 61.300 0.132 0.000 1.188 129 I CB 1.254 39.361 38.000 0.179 0.000 1.342 129 I HN 0.549 nan 8.210 nan 0.000 0.457 130 A N 7.137 129.973 122.820 0.026 0.000 2.320 130 A HA 0.675 5.003 4.320 0.014 0.000 0.287 130 A C -0.059 177.505 177.584 -0.033 0.000 1.181 130 A CA -0.372 51.663 52.037 -0.004 0.000 0.831 130 A CB 0.751 19.748 19.000 -0.004 0.000 1.102 130 A HN 0.656 nan 8.150 nan 0.000 0.513 131 V N 0.381 120.279 119.914 -0.027 0.000 3.074 131 V HA 0.670 4.798 4.120 0.014 0.000 0.314 131 V C -2.485 173.589 176.094 -0.034 0.000 1.117 131 V CA -1.857 60.419 62.300 -0.040 0.000 1.014 131 V CB 1.449 33.256 31.823 -0.026 0.000 1.057 131 V HN 0.536 nan 8.190 nan 0.000 0.438 132 P HA 0.091 nan 4.420 nan 0.000 0.219 132 P C -0.237 177.057 177.300 -0.011 0.000 1.150 132 P CA 1.431 64.516 63.100 -0.024 0.000 0.814 132 P CB 0.164 31.847 31.700 -0.028 0.000 0.787 133 D N -1.696 118.695 120.400 -0.015 0.000 2.613 133 D HA 0.059 4.707 4.640 0.014 0.000 0.230 133 D C 0.833 177.124 176.300 -0.016 0.000 1.365 133 D CA -0.398 53.609 54.000 0.012 0.000 0.976 133 D CB 1.294 42.105 40.800 0.019 0.000 1.415 133 D HN -0.356 nan 8.370 nan 0.000 0.589 134 V N 3.833 123.727 119.914 -0.034 0.000 2.343 134 V HA -0.250 3.878 4.120 0.014 0.000 0.247 134 V C 1.693 177.662 176.094 -0.208 0.000 1.051 134 V CA 1.594 63.804 62.300 -0.150 0.000 1.036 134 V CB -0.744 30.919 31.823 -0.267 0.000 0.654 134 V HN 0.596 nan 8.190 nan 0.000 0.451 135 Y N 1.354 121.638 120.300 -0.028 0.000 2.145 135 Y HA -0.239 4.316 4.550 0.008 0.000 0.286 135 Y C 2.928 178.793 175.900 -0.057 0.000 1.145 135 Y CA 1.836 59.916 58.100 -0.033 0.000 1.148 135 Y CB -0.740 37.700 38.460 -0.034 0.000 0.981 135 Y HN 0.406 nan 8.280 nan 0.000 0.507 136 S N -0.281 115.455 115.700 0.059 0.000 2.406 136 S HA -0.131 4.347 4.470 0.014 0.000 0.228 136 S C 2.209 176.722 174.600 -0.144 0.000 1.020 136 S CA 0.652 58.835 58.200 -0.028 0.000 0.965 136 S CB -0.784 62.399 63.200 -0.029 0.000 0.798 136 S HN 0.352 nan 8.310 nan 0.000 0.488 137 A N 0.895 123.591 122.820 -0.207 0.000 1.902 137 A HA -0.047 4.281 4.320 0.014 0.000 0.217 137 A C 2.437 179.604 177.584 -0.695 0.000 1.181 137 A CA 1.487 53.236 52.037 -0.479 0.000 0.623 137 A CB -1.464 17.315 19.000 -0.368 0.000 0.818 137 A HN 0.700 nan 8.150 nan 0.000 0.443 138 C N -1.029 118.133 119.300 -0.229 0.000 2.446 138 C HA 0.029 4.498 4.460 0.014 0.000 0.279 138 C C 2.624 177.679 174.990 0.107 0.000 1.366 138 C CA 1.280 60.373 59.018 0.125 0.000 1.763 138 C CB -0.808 27.063 27.740 0.219 0.000 1.929 138 C HN 0.687 nan 8.230 nan 0.000 0.509 139 K N 1.724 122.114 120.400 -0.018 0.000 2.057 139 K HA -0.134 4.194 4.320 0.014 0.000 0.206 139 K C 2.258 178.855 176.600 -0.006 0.000 1.050 139 K CA 1.410 57.698 56.287 0.003 0.000 0.935 139 K CB -0.413 32.082 32.500 -0.009 0.000 0.715 139 K HN 0.465 nan 8.250 nan 0.000 0.439 140 R N -0.841 119.590 120.500 -0.114 0.000 2.081 140 R HA -0.113 4.235 4.340 0.014 0.000 0.235 140 R C 1.858 178.173 176.300 0.024 0.000 1.131 140 R CA 1.580 57.619 56.100 -0.101 0.000 0.960 140 R CB -0.372 29.808 30.300 -0.200 0.000 0.856 140 R HN 0.134 nan 8.270 nan 0.000 0.436 141 F N 1.667 121.667 119.950 0.084 0.000 2.126 141 F HA -0.130 4.403 4.527 0.010 0.000 0.299 141 F C 2.175 178.087 175.800 0.186 0.000 1.096 141 F CA 1.338 59.391 58.000 0.089 0.000 1.255 141 F CB -0.829 38.195 39.000 0.040 0.000 0.997 141 F HN 0.159 nan 8.300 nan 0.000 0.479 142 E N 0.021 120.482 120.200 0.435 0.000 2.077 142 E HA -0.208 4.150 4.350 0.014 0.000 0.193 142 E C 2.035 178.741 176.600 0.176 0.000 0.989 142 E CA 1.324 57.911 56.400 0.312 0.000 0.800 142 E CB -0.313 29.480 29.700 0.155 0.000 0.746 142 E HN 0.514 nan 8.360 nan 0.000 0.452 143 E N 0.482 120.758 120.200 0.126 0.000 2.204 143 E HA -0.146 4.212 4.350 0.014 0.000 0.195 143 E C 1.781 178.434 176.600 0.088 0.000 0.990 143 E CA 0.667 57.116 56.400 0.082 0.000 0.821 143 E CB 0.035 29.765 29.700 0.051 0.000 0.750 143 E HN 0.254 nan 8.360 nan 0.000 0.477 144 L N -0.709 120.585 121.223 0.120 0.000 2.591 144 L HA 0.156 4.505 4.340 0.014 0.000 0.228 144 L C 1.307 178.240 176.870 0.106 0.000 1.133 144 L CA 0.301 55.203 54.840 0.105 0.000 0.880 144 L CB 0.155 42.284 42.059 0.116 0.000 1.033 144 L HN 0.283 nan 8.230 nan 0.000 0.450 145 G N 0.200 109.076 108.800 0.126 0.000 2.143 145 G HA2 -0.250 3.718 3.960 0.014 0.000 0.249 145 G HA3 -0.250 3.718 3.960 0.014 0.000 0.249 145 G C 0.297 175.267 174.900 0.115 0.000 0.981 145 G CA 0.070 45.237 45.100 0.112 0.000 0.665 145 G HN 0.098 nan 8.290 nan 0.000 0.528 146 V N 0.839 120.832 119.914 0.131 0.000 2.763 146 V HA 0.232 4.360 4.120 0.014 0.000 0.306 146 V C 1.162 177.276 176.094 0.033 0.000 1.059 146 V CA 0.619 62.948 62.300 0.050 0.000 1.138 146 V CB 1.458 33.242 31.823 -0.066 0.000 0.940 146 V HN 0.477 nan 8.190 nan 0.000 0.489 147 K N 3.582 123.958 120.400 -0.040 0.000 2.276 147 K HA 0.351 4.680 4.320 0.014 0.000 0.283 147 K C -1.148 175.379 176.600 -0.122 0.000 1.044 147 K CA -0.347 55.935 56.287 -0.008 0.000 0.944 147 K CB 0.414 32.890 32.500 -0.040 0.000 1.012 147 K HN 0.439 nan 8.250 nan 0.000 0.472 148 F N 3.333 123.255 119.950 -0.047 0.000 2.421 148 F HA 0.194 4.727 4.527 0.010 0.000 0.337 148 F C 1.008 176.726 175.800 -0.136 0.000 1.105 148 F CA -0.633 57.324 58.000 -0.072 0.000 1.049 148 F CB 1.772 40.749 39.000 -0.038 0.000 1.139 148 F HN 0.287 nan 8.300 nan 0.000 0.479 149 V N 1.382 121.251 119.914 -0.076 0.000 2.685 149 V HA 0.047 4.175 4.120 0.014 0.000 0.244 149 V C 0.258 176.275 176.094 -0.128 0.000 1.054 149 V CA 0.906 63.035 62.300 -0.285 0.000 1.076 149 V CB -0.036 31.267 31.823 -0.868 0.000 0.725 149 V HN 0.600 nan 8.190 nan 0.000 0.467 150 K N 1.152 121.579 120.400 0.045 0.000 2.656 150 K HA 0.293 4.621 4.320 0.014 0.000 0.253 150 K C -0.909 175.793 176.600 0.171 0.000 1.002 150 K CA -0.497 55.842 56.287 0.087 0.000 0.880 150 K CB 1.485 34.053 32.500 0.113 0.000 1.232 150 K HN 0.098 nan 8.250 nan 0.000 0.456 151 K N 3.625 124.053 120.400 0.046 0.000 2.168 151 K HA 0.137 4.465 4.320 0.014 0.000 0.258 151 K C -1.849 174.722 176.600 -0.048 0.000 1.010 151 K CA -1.848 54.388 56.287 -0.085 0.000 0.929 151 K CB 0.717 33.047 32.500 -0.283 0.000 0.998 151 K HN 0.286 nan 8.250 nan 0.000 0.479 152 P HA -0.185 nan 4.420 nan 0.000 0.216 152 P C 0.155 177.438 177.300 -0.029 0.000 1.153 152 P CA 1.495 64.504 63.100 -0.152 0.000 0.858 152 P CB 0.224 31.641 31.700 -0.472 0.000 0.789 153 D N -1.527 118.892 120.400 0.031 0.000 2.339 153 D HA 0.038 4.686 4.640 0.014 0.000 0.217 153 D C 0.305 176.621 176.300 0.026 0.000 1.050 153 D CA 0.509 54.548 54.000 0.065 0.000 0.856 153 D CB -0.123 40.731 40.800 0.091 0.000 0.922 153 D HN 0.191 nan 8.370 nan 0.000 0.518 154 D N -0.459 119.944 120.400 0.006 0.000 2.432 154 D HA 0.475 5.123 4.640 0.014 0.000 0.258 154 D C 1.357 177.670 176.300 0.022 0.000 1.146 154 D CA 0.044 54.048 54.000 0.006 0.000 1.015 154 D CB 0.905 41.700 40.800 -0.009 0.000 1.107 154 D HN 0.113 nan 8.370 nan 0.000 0.529 155 G N 0.107 108.922 108.800 0.025 0.000 2.598 155 G HA2 -0.314 3.654 3.960 0.014 0.000 0.244 155 G HA3 -0.314 3.654 3.960 0.014 0.000 0.244 155 G C 0.579 175.505 174.900 0.043 0.000 1.302 155 G CA 0.500 45.623 45.100 0.040 0.000 0.903 155 G HN 0.489 nan 8.290 nan 0.000 0.575 156 K N -0.545 119.889 120.400 0.056 0.000 2.141 156 K HA 0.301 4.629 4.320 0.014 0.000 0.202 156 K C 1.300 177.930 176.600 0.049 0.000 1.045 156 K CA 0.817 57.134 56.287 0.051 0.000 0.971 156 K CB 0.177 32.712 32.500 0.059 0.000 0.795 156 K HN 0.427 nan 8.250 nan 0.000 0.459 157 M N 2.550 122.184 119.600 0.057 0.000 2.063 157 M HA 0.182 4.670 4.480 0.014 0.000 0.348 157 M C -0.662 175.656 176.300 0.030 0.000 1.180 157 M CA -0.430 54.897 55.300 0.044 0.000 1.059 157 M CB 1.105 33.736 32.600 0.050 0.000 1.544 157 M HN -0.175 nan 8.290 nan 0.000 0.447 158 K N 1.611 122.031 120.400 0.034 0.000 2.185 158 K HA 0.500 4.828 4.320 0.014 0.000 0.271 158 K C 1.069 177.692 176.600 0.038 0.000 1.013 158 K CA 0.214 56.527 56.287 0.042 0.000 0.943 158 K CB 0.998 33.535 32.500 0.062 0.000 0.998 158 K HN 0.965 nan 8.250 nan 0.000 0.468 159 G N 0.165 108.985 108.800 0.033 0.000 2.176 159 G HA2 -0.246 3.722 3.960 0.014 0.000 0.232 159 G HA3 -0.246 3.722 3.960 0.014 0.000 0.232 159 G C -0.284 174.547 174.900 -0.115 0.000 0.986 159 G CA 0.378 45.481 45.100 0.005 0.000 0.643 159 G HN 0.495 nan 8.290 nan 0.000 0.522 160 L N -1.995 119.153 121.223 -0.125 0.000 2.354 160 L HA 1.077 5.425 4.340 0.014 0.000 0.264 160 L C -0.116 176.625 176.870 -0.216 0.000 1.008 160 L CA -0.828 53.897 54.840 -0.191 0.000 0.819 160 L CB 1.877 43.813 42.059 -0.205 0.000 1.339 160 L HN 1.146 nan 8.230 nan 0.000 0.420 161 A N 1.336 123.995 122.820 -0.268 0.000 2.469 161 A HA 0.905 5.234 4.320 0.014 0.000 0.299 161 A C -1.603 175.765 177.584 -0.360 0.000 1.098 161 A CA -0.395 51.545 52.037 -0.162 0.000 0.737 161 A CB 1.226 20.257 19.000 0.053 0.000 1.312 161 A HN 0.597 nan 8.150 nan 0.000 0.414 162 F N 0.873 120.778 119.950 -0.076 0.000 2.518 162 F HA 0.574 5.114 4.527 0.021 0.000 0.323 162 F C 0.298 175.934 175.800 -0.273 0.000 1.129 162 F CA -0.480 57.399 58.000 -0.203 0.000 0.920 162 F CB 1.841 40.612 39.000 -0.382 0.000 1.160 162 F HN 0.638 nan 8.300 nan 0.000 0.440 163 I N -0.321 120.161 120.570 -0.146 0.000 3.100 163 I HA 0.698 4.876 4.170 0.014 0.000 0.312 163 I C -1.049 174.958 176.117 -0.183 0.000 1.063 163 I CA -0.979 60.102 61.300 -0.366 0.000 1.031 163 I CB 1.885 39.524 38.000 -0.602 0.000 1.243 163 I HN 0.453 nan 8.210 nan 0.000 0.483 164 Q N 1.308 120.979 119.800 -0.215 0.000 2.377 164 Q HA 0.295 4.643 4.340 0.014 0.000 0.271 164 Q C -1.414 174.363 176.000 -0.371 0.000 1.077 164 Q CA -0.889 54.824 55.803 -0.150 0.000 0.820 164 Q CB 2.408 31.072 28.738 -0.124 0.000 1.347 164 Q HN 0.772 nan 8.270 nan 0.000 0.444 165 D N 0.871 121.004 120.400 -0.445 0.000 2.506 165 D HA 0.198 4.846 4.640 0.014 0.000 0.272 165 D C -1.941 173.980 176.300 -0.632 0.000 1.214 165 D CA -1.771 51.572 54.000 -1.096 0.000 1.067 165 D CB 0.147 40.534 40.800 -0.689 0.000 1.117 165 D HN 0.133 nan 8.370 nan 0.000 0.578 166 P HA -0.035 nan 4.420 nan 0.000 0.219 166 P C 0.076 177.291 177.300 -0.141 0.000 1.146 166 P CA 1.256 64.198 63.100 -0.264 0.000 0.808 166 P CB 0.107 31.702 31.700 -0.176 0.000 0.779 167 D N -2.403 117.937 120.400 -0.100 0.000 2.349 167 D HA 0.204 4.853 4.640 0.014 0.000 0.215 167 D C 1.395 177.553 176.300 -0.238 0.000 1.016 167 D CA 0.881 54.808 54.000 -0.121 0.000 0.870 167 D CB -0.220 40.524 40.800 -0.093 0.000 0.917 167 D HN 0.101 nan 8.370 nan 0.000 0.524 168 G N -0.387 108.305 108.800 -0.181 0.000 2.176 168 G HA2 -0.277 3.691 3.960 0.014 0.000 0.232 168 G HA3 -0.277 3.691 3.960 0.014 0.000 0.232 168 G C -0.190 174.708 174.900 -0.004 0.000 0.986 168 G CA -0.576 44.462 45.100 -0.104 0.000 0.643 168 G HN 0.238 nan 8.290 nan 0.000 0.522 169 Y N -0.110 120.264 120.300 0.123 0.000 2.497 169 Y HA 0.460 5.018 4.550 0.013 0.000 0.334 169 Y C 0.750 176.859 175.900 0.349 0.000 1.199 169 Y CA -0.509 57.727 58.100 0.228 0.000 1.425 169 Y CB 0.360 38.964 38.460 0.241 0.000 1.291 169 Y HN 0.180 nan 8.280 nan 0.000 0.562 170 W N 4.308 125.751 121.300 0.240 0.000 2.315 170 W HA 0.508 5.173 4.660 0.009 0.000 0.316 170 W C -0.634 176.057 176.519 0.287 0.000 1.211 170 W CA -1.321 56.118 57.345 0.157 0.000 1.201 170 W CB 0.189 29.634 29.460 -0.025 0.000 1.184 170 W HN 0.238 nan 8.180 nan 0.000 0.544 171 I N 2.321 123.172 120.570 0.469 0.000 2.439 171 I HA 0.141 4.320 4.170 0.014 0.000 0.285 171 I C 0.093 176.355 176.117 0.241 0.000 1.021 171 I CA -0.972 60.543 61.300 0.360 0.000 1.091 171 I CB 1.667 39.819 38.000 0.254 0.000 1.242 171 I HN 0.327 nan 8.210 nan 0.000 0.439 172 E N 6.580 126.858 120.200 0.130 0.000 2.331 172 E HA 0.374 4.732 4.350 0.014 0.000 0.272 172 E C -1.055 175.448 176.600 -0.161 0.000 1.036 172 E CA -0.583 55.614 56.400 -0.338 0.000 0.864 172 E CB 1.075 30.447 29.700 -0.547 0.000 1.035 172 E HN 0.358 nan 8.360 nan 0.000 0.408 173 I N 6.451 126.892 120.570 -0.216 0.000 2.382 173 I HA 0.282 4.460 4.170 0.014 0.000 0.286 173 I C -0.364 175.680 176.117 -0.121 0.000 1.002 173 I CA -0.601 60.658 61.300 -0.068 0.000 1.135 173 I CB 0.424 38.453 38.000 0.049 0.000 1.288 173 I HN 0.475 nan 8.210 nan 0.000 0.448 174 L N 4.415 125.594 121.223 -0.074 0.000 2.393 174 L HA 0.748 5.097 4.340 0.014 0.000 0.260 174 L C -0.750 176.095 176.870 -0.042 0.000 1.002 174 L CA -0.658 54.134 54.840 -0.079 0.000 0.818 174 L CB 2.288 44.301 42.059 -0.077 0.000 1.369 174 L HN 0.347 nan 8.230 nan 0.000 0.412 175 N N 1.716 120.395 118.700 -0.035 0.000 2.479 175 N HA 0.516 5.264 4.740 0.014 0.000 0.261 175 N C -2.140 173.367 175.510 -0.005 0.000 0.979 175 N CA -2.422 50.619 53.050 -0.015 0.000 0.930 175 N CB 1.891 40.377 38.487 -0.002 0.000 1.172 175 N HN 0.421 nan 8.380 nan 0.000 0.499 176 P HA -0.062 nan 4.420 nan 0.000 0.218 176 P C 0.278 177.582 177.300 0.007 0.000 1.148 176 P CA 1.114 64.216 63.100 0.004 0.000 0.822 176 P CB 0.323 32.026 31.700 0.005 0.000 0.784 177 N N -0.524 118.180 118.700 0.007 0.000 2.449 177 N HA -0.013 4.735 4.740 0.014 0.000 0.191 177 N C 0.821 176.340 175.510 0.015 0.000 1.161 177 N CA 0.583 53.639 53.050 0.010 0.000 0.863 177 N CB 0.117 38.609 38.487 0.008 0.000 0.980 177 N HN 0.220 nan 8.380 nan 0.000 0.458 178 K N -0.067 120.344 120.400 0.018 0.000 2.501 178 K HA 0.300 4.628 4.320 0.014 0.000 0.204 178 K C 0.898 177.511 176.600 0.023 0.000 1.067 178 K CA -0.106 56.197 56.287 0.026 0.000 1.060 178 K CB 0.622 33.149 32.500 0.044 0.000 0.873 178 K HN 0.041 nan 8.250 nan 0.000 0.540 179 M N -0.208 119.402 119.600 0.016 0.000 2.514 179 M HA 0.142 4.630 4.480 0.014 0.000 0.258 179 M C 1.916 178.227 176.300 0.018 0.000 1.119 179 M CA 0.465 55.775 55.300 0.015 0.000 1.111 179 M CB -0.610 31.998 32.600 0.013 0.000 1.390 179 M HN 0.018 nan 8.290 nan 0.000 0.475 180 A N 0.806 123.636 122.820 0.017 0.000 2.070 180 A HA -0.119 4.209 4.320 0.014 0.000 0.220 180 A C 2.144 179.738 177.584 0.017 0.000 1.159 180 A CA 2.114 54.161 52.037 0.016 0.000 0.656 180 A CB -0.984 18.024 19.000 0.014 0.000 0.800 180 A HN 0.581 nan 8.150 nan 0.000 0.453 181 T N -3.014 111.551 114.554 0.018 0.000 3.107 181 T HA 0.288 4.647 4.350 0.014 0.000 0.249 181 T C 1.384 176.096 174.700 0.021 0.000 1.096 181 T CA 0.318 62.429 62.100 0.018 0.000 1.012 181 T CB -0.263 68.616 68.868 0.018 0.000 0.977 181 T HN 0.290 nan 8.240 nan 0.000 0.527 182 L N -0.519 120.718 121.223 0.022 0.000 2.395 182 L HA 0.360 4.708 4.340 0.014 0.000 0.218 182 L C 1.412 178.298 176.870 0.026 0.000 1.130 182 L CA 0.500 55.355 54.840 0.025 0.000 0.826 182 L CB -0.238 41.837 42.059 0.027 0.000 0.941 182 L HN 0.357 nan 8.230 nan 0.000 0.451 183 M N 0.000 119.614 119.600 0.023 0.000 2.572 183 M HA 0.000 4.488 4.480 0.014 0.000 0.227 183 M CA 0.000 55.313 55.300 0.022 0.000 0.988 183 M CB 0.000 32.613 32.600 0.022 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411