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 1bh5_1_C DATA FIRST_RESID 7 DATA SEQUENCE SGGLTDEAAL SCCSDADPST KDFLLQETML RVKDPKKSLD FYTRVLGMTL DATA SEQUENCE IQKCDFPIMK FSLYFLAYED KNDIPKEKDE KIAWALSRKA TLELTHNWGT DATA SEQUENCE EDDETQSYHN GNSDPRGFGH IGIAVPDVYS ACKRFEELGV KFVKKPDDGK DATA SEQUENCE MKGLAFIQDP DGYWIQILNP NKMATLM 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.603 174.600 0.005 0.000 1.055 7 S CA 0.000 58.202 58.200 0.004 0.000 1.107 7 S CB 0.000 63.202 63.200 0.003 0.000 0.593 8 G N 0.846 109.649 108.800 0.005 0.000 2.829 8 G HA2 0.715 4.675 3.960 -0.000 0.000 0.173 8 G HA3 0.715 4.675 3.960 -0.000 0.000 0.173 8 G C 0.397 175.301 174.900 0.007 0.000 1.476 8 G CA -0.119 44.985 45.100 0.006 0.000 1.072 8 G HN 0.960 nan 8.290 nan 0.000 0.577 9 G N -1.348 107.457 108.800 0.008 0.000 2.477 9 G HA2 0.502 4.462 3.960 -0.000 0.000 0.304 9 G HA3 0.502 4.462 3.960 -0.000 0.000 0.304 9 G C -0.191 174.714 174.900 0.008 0.000 1.175 9 G CA -0.766 44.339 45.100 0.009 0.000 0.907 9 G HN 0.486 nan 8.290 nan 0.000 0.509 10 L N 0.645 121.873 121.223 0.008 0.000 2.439 10 L HA 0.242 4.582 4.340 -0.000 0.000 0.269 10 L C 1.498 178.373 176.870 0.008 0.000 1.179 10 L CA -0.570 54.275 54.840 0.007 0.000 0.828 10 L CB 0.702 42.765 42.059 0.007 0.000 1.106 10 L HN 0.702 nan 8.230 nan 0.000 0.467 11 T N -2.720 111.838 114.554 0.007 0.000 2.828 11 T HA 0.081 4.431 4.350 -0.000 0.000 0.290 11 T C 0.673 175.378 174.700 0.007 0.000 1.019 11 T CA -0.817 61.288 62.100 0.007 0.000 1.031 11 T CB 1.062 69.934 68.868 0.006 0.000 1.001 11 T HN 0.488 nan 8.240 nan 0.000 0.531 12 D N 0.386 120.790 120.400 0.008 0.000 2.123 12 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 12 D C 2.000 178.304 176.300 0.006 0.000 0.992 12 D CA 1.388 55.393 54.000 0.008 0.000 0.833 12 D CB -0.136 40.669 40.800 0.008 0.000 0.954 12 D HN 0.779 nan 8.370 nan 0.000 0.455 13 E N 0.280 120.484 120.200 0.006 0.000 2.077 13 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 13 E C 2.077 178.680 176.600 0.004 0.000 0.989 13 E CA 0.978 57.381 56.400 0.004 0.000 0.800 13 E CB -0.026 29.676 29.700 0.004 0.000 0.746 13 E HN 0.213 nan 8.360 nan 0.000 0.452 14 A N 1.394 124.216 122.820 0.004 0.000 1.898 14 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 14 A C 2.378 179.965 177.584 0.004 0.000 1.181 14 A CA 1.512 53.552 52.037 0.004 0.000 0.620 14 A CB -0.610 18.392 19.000 0.004 0.000 0.819 14 A HN 0.290 nan 8.150 nan 0.000 0.442 15 A N -0.059 122.765 122.820 0.005 0.000 1.865 15 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 15 A C 2.182 179.769 177.584 0.005 0.000 1.191 15 A CA 1.610 53.650 52.037 0.006 0.000 0.623 15 A CB -0.688 18.317 19.000 0.007 0.000 0.826 15 A HN 0.467 nan 8.150 nan 0.000 0.444 16 L N -0.757 120.469 121.223 0.005 0.000 2.083 16 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 16 L C 2.917 179.788 176.870 0.002 0.000 1.083 16 L CA 1.550 56.392 54.840 0.004 0.000 0.752 16 L CB -0.497 41.564 42.059 0.003 0.000 0.899 16 L HN 0.524 nan 8.230 nan 0.000 0.433 17 S N -0.796 114.905 115.700 0.002 0.000 2.383 17 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 17 S C 1.946 176.547 174.600 0.001 0.000 1.030 17 S CA 1.383 59.584 58.200 0.001 0.000 1.002 17 S CB -0.260 62.941 63.200 0.001 0.000 0.829 17 S HN 0.539 nan 8.310 nan 0.000 0.467 18 C N 1.416 120.717 119.300 0.002 0.000 2.491 18 C HA 0.286 4.746 4.460 -0.000 0.000 0.277 18 C C 1.114 176.105 174.990 0.002 0.000 1.455 18 C CA -0.970 58.049 59.018 0.002 0.000 1.758 18 C CB -1.926 25.816 27.740 0.003 0.000 1.745 18 C HN 0.550 nan 8.230 nan 0.000 0.558 19 C N 1.368 120.668 119.300 0.001 0.000 2.350 19 C HA 0.556 5.016 4.460 -0.000 0.000 0.348 19 C C 0.677 175.666 174.990 -0.003 0.000 1.260 19 C CA -0.183 58.835 59.018 0.000 0.000 1.966 19 C CB 0.399 28.140 27.740 0.002 0.000 2.380 19 C HN 0.486 nan 8.230 nan 0.000 0.535 20 S N 1.547 117.244 115.700 -0.005 0.000 2.638 20 S HA 0.361 4.831 4.470 -0.000 0.000 0.298 20 S C -0.397 174.194 174.600 -0.014 0.000 1.111 20 S CA -0.544 57.650 58.200 -0.010 0.000 1.027 20 S CB 0.767 63.960 63.200 -0.012 0.000 1.064 20 S HN 0.704 nan 8.310 nan 0.000 0.525 21 D N 1.718 122.107 120.400 -0.017 0.000 2.368 21 D HA 0.261 4.901 4.640 -0.000 0.000 0.240 21 D C 0.146 176.425 176.300 -0.034 0.000 1.169 21 D CA 0.034 54.021 54.000 -0.022 0.000 0.906 21 D CB 0.524 41.311 40.800 -0.022 0.000 1.187 21 D HN 0.603 nan 8.370 nan 0.000 0.435 22 A N 1.784 124.578 122.820 -0.042 0.000 2.476 22 A HA -0.010 4.310 4.320 -0.000 0.000 0.275 22 A C 0.570 178.103 177.584 -0.085 0.000 1.133 22 A CA -0.132 51.864 52.037 -0.068 0.000 0.797 22 A CB -0.090 18.868 19.000 -0.070 0.000 1.081 22 A HN 0.468 nan 8.150 nan 0.000 0.510 23 D N 3.467 123.805 120.400 -0.103 0.000 2.443 23 D HA 0.047 4.686 4.640 -0.000 0.000 0.239 23 D C -1.424 174.794 176.300 -0.136 0.000 1.136 23 D CA -1.171 52.766 54.000 -0.104 0.000 0.879 23 D CB 1.013 41.752 40.800 -0.102 0.000 1.195 23 D HN 0.216 nan 8.370 nan 0.000 0.443 24 P HA -0.159 nan 4.420 nan 0.000 0.217 24 P C 1.301 178.524 177.300 -0.128 0.000 1.148 24 P CA 1.226 64.269 63.100 -0.095 0.000 0.828 24 P CB 0.052 31.716 31.700 -0.059 0.000 0.783 25 S N -1.668 113.947 115.700 -0.141 0.000 2.547 25 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 25 S C 1.519 175.883 174.600 -0.393 0.000 0.980 25 S CA 1.382 59.486 58.200 -0.161 0.000 0.941 25 S CB -1.596 61.550 63.200 -0.089 0.000 0.763 25 S HN 0.284 nan 8.310 nan 0.000 0.532 26 T N -1.581 112.621 114.554 -0.587 0.000 3.145 26 T HA 0.308 4.658 4.350 -0.000 0.000 0.255 26 T C 0.223 174.499 174.700 -0.707 0.000 1.039 26 T CA -0.568 60.758 62.100 -1.290 0.000 0.928 26 T CB -0.305 67.971 68.868 -0.987 0.000 1.029 26 T HN 0.361 nan 8.240 nan 0.000 0.554 27 K N 1.726 121.935 120.400 -0.320 0.000 2.484 27 K HA 0.101 4.421 4.320 -0.000 0.000 0.280 27 K C 0.030 176.631 176.600 0.002 0.000 1.013 27 K CA 0.652 56.868 56.287 -0.118 0.000 1.029 27 K CB -0.215 32.245 32.500 -0.067 0.000 0.902 27 K HN 0.083 nan 8.250 nan 0.000 0.481 28 D N 1.398 121.830 120.400 0.053 0.000 2.911 28 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 28 D C -0.665 175.780 176.300 0.241 0.000 1.041 28 D CA 0.878 54.950 54.000 0.120 0.000 1.013 28 D CB -1.286 39.578 40.800 0.106 0.000 1.093 28 D HN 0.338 nan 8.370 nan 0.000 0.431 29 F N 0.375 120.320 119.950 -0.008 0.000 2.563 29 F HA 0.373 4.900 4.527 -0.000 0.000 0.363 29 F C 1.074 176.868 175.800 -0.011 0.000 1.123 29 F CA -0.487 57.507 58.000 -0.009 0.000 1.307 29 F CB 0.200 39.196 39.000 -0.007 0.000 1.115 29 F HN -0.027 nan 8.300 nan 0.000 0.592 30 L N 2.748 124.034 121.223 0.106 0.000 2.409 30 L HA 0.645 4.985 4.340 -0.000 0.000 0.262 30 L C -1.365 175.511 176.870 0.010 0.000 0.992 30 L CA -1.204 53.667 54.840 0.053 0.000 0.817 30 L CB 1.571 43.643 42.059 0.022 0.000 1.350 30 L HN 0.304 nan 8.230 nan 0.000 0.411 31 L N 2.706 123.941 121.223 0.019 0.000 2.363 31 L HA 0.331 4.671 4.340 -0.000 0.000 0.286 31 L C 1.176 178.042 176.870 -0.007 0.000 1.106 31 L CA 0.751 55.595 54.840 0.006 0.000 0.859 31 L CB 0.253 42.325 42.059 0.022 0.000 1.223 31 L HN 1.003 nan 8.230 nan 0.000 0.446 32 Q N 3.880 123.667 119.800 -0.023 0.000 2.297 32 Q HA 0.064 4.403 4.340 -0.000 0.000 0.203 32 Q C -0.376 175.621 176.000 -0.005 0.000 0.931 32 Q CA 0.849 56.635 55.803 -0.028 0.000 0.885 32 Q CB 0.615 29.324 28.738 -0.049 0.000 0.991 32 Q HN 0.852 nan 8.270 nan 0.000 0.498 33 E N -1.176 119.026 120.200 0.003 0.000 2.430 33 E HA 0.488 4.838 4.350 -0.000 0.000 0.279 33 E C -1.480 175.110 176.600 -0.018 0.000 1.003 33 E CA -0.861 55.546 56.400 0.013 0.000 0.801 33 E CB 1.503 31.240 29.700 0.061 0.000 1.313 33 E HN -0.175 nan 8.360 nan 0.000 0.459 34 T N 1.938 116.465 114.554 -0.045 0.000 2.879 34 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 34 T C -0.909 173.688 174.700 -0.172 0.000 0.993 34 T CA -0.715 61.331 62.100 -0.090 0.000 0.975 34 T CB 1.118 69.954 68.868 -0.053 0.000 0.981 34 T HN 0.457 nan 8.240 nan 0.000 0.439 35 M N 5.109 124.574 119.600 -0.226 0.000 2.268 35 M HA 0.600 5.080 4.480 -0.000 0.000 0.344 35 M C -1.931 174.131 176.300 -0.397 0.000 1.106 35 M CA -0.897 54.238 55.300 -0.274 0.000 1.010 35 M CB 0.586 33.050 32.600 -0.227 0.000 1.649 35 M HN 0.594 nan 8.290 nan 0.000 0.443 36 L N 4.264 125.236 121.223 -0.418 0.000 2.401 36 L HA 0.582 4.922 4.340 -0.000 0.000 0.266 36 L C -0.202 176.458 176.870 -0.351 0.000 0.991 36 L CA -0.879 53.638 54.840 -0.538 0.000 0.818 36 L CB 2.530 44.116 42.059 -0.788 0.000 1.321 36 L HN 0.677 nan 8.230 nan 0.000 0.413 37 R N 1.478 121.747 120.500 -0.385 0.000 2.308 37 R HA 0.515 4.855 4.340 -0.000 0.000 0.305 37 R C -0.810 175.278 176.300 -0.354 0.000 1.053 37 R CA -0.490 55.285 56.100 -0.540 0.000 0.957 37 R CB 1.544 31.140 30.300 -1.173 0.000 1.022 37 R HN 0.463 nan 8.270 nan 0.000 0.461 38 V N 0.348 120.257 119.914 -0.008 0.000 2.495 38 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 38 V C 0.996 177.370 176.094 0.468 0.000 1.031 38 V CA -0.937 61.515 62.300 0.253 0.000 0.871 38 V CB 1.848 33.777 31.823 0.176 0.000 0.988 38 V HN 0.804 nan 8.190 nan 0.000 0.432 39 K N 1.993 122.685 120.400 0.487 0.000 2.057 39 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 39 K C 0.380 177.113 176.600 0.222 0.000 1.049 39 K CA 1.905 58.388 56.287 0.328 0.000 0.931 39 K CB 0.206 32.781 32.500 0.124 0.000 0.714 39 K HN 0.910 nan 8.250 nan 0.000 0.440 40 D N -0.786 119.670 120.400 0.094 0.000 2.473 40 D HA 0.148 4.788 4.640 -0.000 0.000 0.253 40 D C -2.052 174.168 176.300 -0.133 0.000 1.233 40 D CA -2.201 51.772 54.000 -0.045 0.000 0.908 40 D CB 1.958 42.747 40.800 -0.020 0.000 1.170 40 D HN -0.052 nan 8.370 nan 0.000 0.558 41 P HA -0.133 nan 4.420 nan 0.000 0.217 41 P C 1.061 178.176 177.300 -0.308 0.000 1.150 41 P CA 0.839 63.690 63.100 -0.414 0.000 0.832 41 P CB 0.783 32.080 31.700 -0.670 0.000 0.787 42 K N 0.534 120.805 120.400 -0.216 0.000 2.026 42 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 42 K C 2.315 178.871 176.600 -0.073 0.000 1.048 42 K CA 1.479 57.690 56.287 -0.127 0.000 0.929 42 K CB -0.276 32.172 32.500 -0.087 0.000 0.713 42 K HN 0.165 nan 8.250 nan 0.000 0.439 43 K N 0.587 120.954 120.400 -0.055 0.000 2.026 43 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 43 K C 2.383 178.999 176.600 0.026 0.000 1.048 43 K CA 1.525 57.804 56.287 -0.014 0.000 0.929 43 K CB -0.073 32.414 32.500 -0.022 0.000 0.713 43 K HN 0.002 nan 8.250 nan 0.000 0.439 44 S N 1.454 117.170 115.700 0.026 0.000 2.368 44 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 44 S C 1.953 176.680 174.600 0.210 0.000 1.029 44 S CA 0.977 59.266 58.200 0.148 0.000 0.988 44 S CB -0.186 63.100 63.200 0.143 0.000 0.838 44 S HN 0.178 nan 8.310 nan 0.000 0.462 45 L N 1.164 122.412 121.223 0.041 0.000 2.093 45 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 45 L C 2.400 179.317 176.870 0.078 0.000 1.085 45 L CA 1.460 56.325 54.840 0.042 0.000 0.755 45 L CB -0.551 41.459 42.059 -0.080 0.000 0.904 45 L HN 0.287 nan 8.230 nan 0.000 0.435 46 D N -0.107 120.324 120.400 0.053 0.000 2.097 46 D HA -0.285 4.355 4.640 -0.000 0.000 0.195 46 D C 2.042 178.370 176.300 0.047 0.000 0.989 46 D CA 1.336 55.363 54.000 0.044 0.000 0.827 46 D CB -0.096 40.725 40.800 0.035 0.000 0.966 46 D HN 0.209 nan 8.370 nan 0.000 0.456 47 F N -0.336 119.560 119.950 -0.090 0.000 2.075 47 F HA -0.192 4.334 4.527 -0.000 0.000 0.297 47 F C 1.824 177.480 175.800 -0.240 0.000 1.113 47 F CA 1.511 59.386 58.000 -0.207 0.000 1.218 47 F CB -0.564 38.235 39.000 -0.336 0.000 0.984 47 F HN 0.010 nan 8.300 nan 0.000 0.472 48 Y N 0.542 120.889 120.300 0.079 0.000 2.293 48 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 48 Y C 2.806 178.640 175.900 -0.109 0.000 1.137 48 Y CA 1.809 59.887 58.100 -0.037 0.000 1.202 48 Y CB -1.109 37.384 38.460 0.054 0.000 0.990 48 Y HN 0.253 nan 8.280 nan 0.000 0.537 49 T N -2.312 112.275 114.554 0.055 0.000 2.837 49 T HA -0.032 4.318 4.350 -0.000 0.000 0.248 49 T C 2.010 176.701 174.700 -0.014 0.000 1.033 49 T CA 0.780 62.895 62.100 0.024 0.000 1.150 49 T CB -0.349 68.544 68.868 0.042 0.000 0.865 49 T HN 0.151 nan 8.240 nan 0.000 0.425 50 R N 0.602 121.080 120.500 -0.036 0.000 2.062 50 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 50 R C 2.401 178.648 176.300 -0.088 0.000 1.136 50 R CA 1.451 57.526 56.100 -0.041 0.000 0.948 50 R CB -0.502 29.782 30.300 -0.027 0.000 0.845 50 R HN 0.346 nan 8.270 nan 0.000 0.430 51 V N 0.858 120.627 119.914 -0.242 0.000 2.346 51 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 51 V C 2.173 178.138 176.094 -0.214 0.000 1.037 51 V CA 1.373 63.484 62.300 -0.316 0.000 1.029 51 V CB -0.264 31.083 31.823 -0.793 0.000 0.663 51 V HN 0.328 nan 8.190 nan 0.000 0.454 52 L N 0.264 121.291 121.223 -0.327 0.000 2.509 52 L HA 0.295 4.635 4.340 -0.000 0.000 0.222 52 L C 1.692 178.659 176.870 0.163 0.000 1.123 52 L CA 0.861 55.673 54.840 -0.047 0.000 0.856 52 L CB -0.378 41.644 42.059 -0.062 0.000 0.985 52 L HN 0.616 nan 8.230 nan 0.000 0.456 53 G N 0.604 109.456 108.800 0.088 0.000 2.176 53 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 53 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 53 G C 0.255 175.221 174.900 0.110 0.000 1.024 53 G CA 0.130 45.321 45.100 0.152 0.000 0.755 53 G HN 0.222 nan 8.290 nan 0.000 0.507 54 M N -0.023 119.523 119.600 -0.089 0.000 2.197 54 M HA 0.474 4.954 4.480 -0.000 0.000 0.305 54 M C 0.611 176.863 176.300 -0.080 0.000 1.162 54 M CA 0.249 55.355 55.300 -0.323 0.000 1.099 54 M CB 0.915 33.294 32.600 -0.368 0.000 1.430 54 M HN 0.105 nan 8.290 nan 0.000 0.481 55 T N 1.742 116.266 114.554 -0.051 0.000 2.829 55 T HA 0.440 4.790 4.350 -0.000 0.000 0.280 55 T C -0.946 173.799 174.700 0.075 0.000 0.999 55 T CA -0.683 61.445 62.100 0.047 0.000 0.983 55 T CB 1.326 70.252 68.868 0.097 0.000 0.968 55 T HN 0.400 nan 8.240 nan 0.000 0.446 56 L N 5.416 126.700 121.223 0.103 0.000 2.407 56 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 56 L C 0.875 177.849 176.870 0.174 0.000 1.110 56 L CA 0.127 55.055 54.840 0.147 0.000 0.863 56 L CB -0.366 41.789 42.059 0.160 0.000 1.207 56 L HN 0.754 nan 8.230 nan 0.000 0.454 57 I N 1.136 121.836 120.570 0.216 0.000 3.941 57 I HA 0.374 4.544 4.170 -0.000 0.000 0.321 57 I C 0.097 176.357 176.117 0.238 0.000 1.284 57 I CA -0.104 61.355 61.300 0.265 0.000 1.226 57 I CB 0.247 38.461 38.000 0.358 0.000 1.045 57 I HN 0.645 nan 8.210 nan 0.000 0.420 58 Q N 2.125 122.077 119.800 0.252 0.000 2.438 58 Q HA 0.421 4.761 4.340 -0.000 0.000 0.272 58 Q C -1.590 174.578 176.000 0.281 0.000 0.994 58 Q CA -0.652 55.277 55.803 0.210 0.000 0.887 58 Q CB 1.783 30.570 28.738 0.082 0.000 1.432 58 Q HN 0.280 nan 8.270 nan 0.000 0.392 59 K N 2.653 123.136 120.400 0.138 0.000 2.426 59 K HA 0.778 5.098 4.320 -0.000 0.000 0.254 59 K C -1.688 174.882 176.600 -0.051 0.000 0.936 59 K CA -0.545 55.733 56.287 -0.015 0.000 0.801 59 K CB 1.114 33.583 32.500 -0.052 0.000 1.139 59 K HN 0.769 nan 8.250 nan 0.000 0.424 60 C N 2.851 122.100 119.300 -0.086 0.000 2.498 60 C HA 0.535 4.995 4.460 -0.000 0.000 0.316 60 C C -1.098 173.681 174.990 -0.352 0.000 1.209 60 C CA -0.948 57.953 59.018 -0.195 0.000 1.518 60 C CB 1.147 28.845 27.740 -0.070 0.000 2.147 60 C HN 0.795 nan 8.230 nan 0.000 0.483 61 D N 1.112 121.199 120.400 -0.521 0.000 2.362 61 D HA 0.459 5.099 4.640 -0.000 0.000 0.247 61 D C -1.206 174.622 176.300 -0.787 0.000 1.050 61 D CA -0.117 53.651 54.000 -0.387 0.000 0.839 61 D CB 1.737 42.495 40.800 -0.069 0.000 1.283 61 D HN 0.411 nan 8.370 nan 0.000 0.477 62 F N 2.184 121.875 119.950 -0.433 0.000 2.564 62 F HA 0.235 4.762 4.527 -0.000 0.000 0.361 62 F C -1.493 173.962 175.800 -0.575 0.000 1.161 62 F CA -1.696 55.967 58.000 -0.562 0.000 1.198 62 F CB 1.606 40.012 39.000 -0.989 0.000 1.424 62 F HN 0.109 nan 8.300 nan 0.000 0.517 63 P HA -0.214 nan 4.420 nan 0.000 0.216 63 P C 1.806 178.962 177.300 -0.240 0.000 1.153 63 P CA 1.506 64.487 63.100 -0.197 0.000 0.858 63 P CB 0.494 32.229 31.700 0.060 0.000 0.789 64 I N -1.124 119.366 120.570 -0.134 0.000 2.315 64 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 64 I C 2.337 178.379 176.117 -0.124 0.000 1.117 64 I CA 1.566 62.813 61.300 -0.089 0.000 1.404 64 I CB -1.341 36.637 38.000 -0.036 0.000 1.071 64 I HN 0.020 nan 8.210 nan 0.000 0.419 65 M N -0.334 119.168 119.600 -0.164 0.000 2.495 65 M HA 0.064 4.544 4.480 -0.000 0.000 0.237 65 M C 0.096 176.283 176.300 -0.188 0.000 1.131 65 M CA 0.160 55.407 55.300 -0.089 0.000 1.032 65 M CB 0.171 32.821 32.600 0.082 0.000 1.513 65 M HN 0.048 nan 8.290 nan 0.000 0.488 66 K N 1.412 121.450 120.400 -0.602 0.000 3.150 66 K HA -0.189 4.130 4.320 -0.000 0.000 0.267 66 K C -1.044 174.913 176.600 -1.071 0.000 1.028 66 K CA 0.717 56.341 56.287 -1.105 0.000 0.753 66 K CB -2.056 30.184 32.500 -0.433 0.000 1.288 66 K HN 0.522 nan 8.250 nan 0.000 0.473 67 F N -3.204 116.146 119.950 -1.000 0.000 2.686 67 F HA 0.712 5.238 4.527 -0.000 0.000 0.311 67 F C -0.581 175.251 175.800 0.054 0.000 1.128 67 F CA -0.977 56.761 58.000 -0.437 0.000 0.946 67 F CB 1.448 40.333 39.000 -0.191 0.000 1.336 67 F HN -0.180 nan 8.300 nan 0.000 0.457 68 S N 1.254 117.243 115.700 0.482 0.000 2.599 68 S HA 0.820 5.290 4.470 -0.000 0.000 0.294 68 S C -1.292 173.503 174.600 0.325 0.000 1.094 68 S CA -0.868 57.531 58.200 0.332 0.000 0.931 68 S CB 1.975 65.347 63.200 0.287 0.000 1.093 68 S HN 0.670 nan 8.310 nan 0.000 0.488 69 L N 2.138 123.396 121.223 0.059 0.000 2.356 69 L HA 0.539 4.878 4.340 -0.000 0.000 0.277 69 L C -1.714 174.934 176.870 -0.371 0.000 0.996 69 L CA -0.678 54.133 54.840 -0.049 0.000 0.822 69 L CB 1.050 43.171 42.059 0.104 0.000 1.256 69 L HN 0.654 nan 8.230 nan 0.000 0.413 70 Y N 2.492 122.682 120.300 -0.183 0.000 2.328 70 Y HA 0.485 5.035 4.550 -0.000 0.000 0.337 70 Y C -0.467 175.254 175.900 -0.297 0.000 0.966 70 Y CA -0.474 57.564 58.100 -0.104 0.000 1.136 70 Y CB 1.305 39.753 38.460 -0.021 0.000 1.170 70 Y HN 0.284 nan 8.280 nan 0.000 0.470 71 F N 4.375 124.400 119.950 0.125 0.000 2.404 71 F HA 0.592 5.119 4.527 -0.000 0.000 0.354 71 F C -0.479 175.346 175.800 0.041 0.000 1.122 71 F CA -0.715 57.317 58.000 0.054 0.000 1.080 71 F CB 0.809 39.830 39.000 0.036 0.000 1.131 71 F HN 0.209 nan 8.300 nan 0.000 0.471 72 L N 3.287 124.571 121.223 0.101 0.000 2.354 72 L HA 0.962 5.302 4.340 -0.000 0.000 0.269 72 L C -0.372 176.476 176.870 -0.037 0.000 1.005 72 L CA -0.659 54.187 54.840 0.011 0.000 0.819 72 L CB 2.045 44.045 42.059 -0.099 0.000 1.311 72 L HN 0.772 nan 8.230 nan 0.000 0.423 73 A N 0.964 123.742 122.820 -0.070 0.000 2.601 73 A HA 0.623 4.943 4.320 -0.000 0.000 0.291 73 A C -1.960 175.542 177.584 -0.137 0.000 1.075 73 A CA -0.524 51.458 52.037 -0.091 0.000 0.671 73 A CB 0.756 19.741 19.000 -0.025 0.000 1.277 73 A HN 0.464 nan 8.150 nan 0.000 0.417 74 Y N 1.787 122.119 120.300 0.054 0.000 2.594 74 Y HA 0.413 4.963 4.550 -0.000 0.000 0.344 74 Y C 0.434 176.373 175.900 0.065 0.000 1.185 74 Y CA 0.547 58.684 58.100 0.063 0.000 1.565 74 Y CB 0.315 38.807 38.460 0.054 0.000 1.415 74 Y HN 0.480 nan 8.280 nan 0.000 0.488 75 E N 0.895 121.213 120.200 0.197 0.000 2.367 75 E HA 0.120 4.470 4.350 -0.000 0.000 0.273 75 E C -1.379 175.346 176.600 0.209 0.000 0.903 75 E CA -0.982 55.543 56.400 0.207 0.000 0.764 75 E CB 2.249 32.100 29.700 0.251 0.000 1.252 75 E HN 0.367 nan 8.360 nan 0.000 0.446 76 D N 1.811 122.333 120.400 0.203 0.000 2.383 76 D HA -0.035 4.605 4.640 -0.000 0.000 0.252 76 D C 0.912 177.301 176.300 0.148 0.000 1.166 76 D CA 0.138 54.228 54.000 0.150 0.000 0.879 76 D CB 0.889 41.762 40.800 0.121 0.000 1.164 76 D HN 0.435 nan 8.370 nan 0.000 0.462 77 K N 3.735 124.198 120.400 0.105 0.000 2.442 77 K HA -0.103 4.217 4.320 -0.000 0.000 0.198 77 K C 0.492 177.095 176.600 0.006 0.000 1.042 77 K CA 0.595 56.924 56.287 0.070 0.000 0.958 77 K CB 0.088 32.627 32.500 0.064 0.000 0.766 77 K HN 0.246 nan 8.250 nan 0.000 0.474 78 N N 1.613 120.317 118.700 0.006 0.000 2.459 78 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 78 N C 0.394 175.852 175.510 -0.087 0.000 1.046 78 N CA 0.873 53.904 53.050 -0.032 0.000 0.904 78 N CB 0.055 38.537 38.487 -0.008 0.000 0.964 78 N HN 0.314 nan 8.380 nan 0.000 0.444 79 D N 0.481 120.833 120.400 -0.081 0.000 2.340 79 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 79 D C 0.410 176.269 176.300 -0.734 0.000 1.039 79 D CA 0.028 53.916 54.000 -0.187 0.000 0.866 79 D CB 0.417 41.304 40.800 0.145 0.000 0.913 79 D HN 0.260 nan 8.370 nan 0.000 0.523 80 I N 2.648 122.815 120.570 -0.672 0.000 2.505 80 I HA 0.063 4.233 4.170 -0.000 0.000 0.287 80 I C -1.965 173.767 176.117 -0.641 0.000 1.104 80 I CA -1.540 59.204 61.300 -0.926 0.000 1.387 80 I CB 0.445 38.227 38.000 -0.363 0.000 1.404 80 I HN -0.326 nan 8.210 nan 0.000 0.528 81 P HA -0.029 nan 4.420 nan 0.000 0.266 81 P C 0.284 177.443 177.300 -0.235 0.000 1.193 81 P CA -0.081 62.778 63.100 -0.402 0.000 0.770 81 P CB 0.617 32.117 31.700 -0.334 0.000 0.836 82 K N 1.328 121.633 120.400 -0.159 0.000 2.098 82 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 82 K C 0.666 177.220 176.600 -0.077 0.000 1.051 82 K CA 1.019 57.243 56.287 -0.105 0.000 0.957 82 K CB -0.279 32.172 32.500 -0.082 0.000 0.738 82 K HN 0.654 nan 8.250 nan 0.000 0.447 83 E N 1.594 121.752 120.200 -0.070 0.000 2.354 83 E HA 0.054 4.404 4.350 -0.000 0.000 0.269 83 E C 0.846 177.421 176.600 -0.042 0.000 1.036 83 E CA -0.224 56.147 56.400 -0.047 0.000 0.876 83 E CB 1.389 31.067 29.700 -0.037 0.000 1.009 83 E HN -0.073 nan 8.360 nan 0.000 0.416 84 K N 2.637 123.018 120.400 -0.032 0.000 2.000 84 K HA -0.292 4.028 4.320 -0.000 0.000 0.218 84 K C 0.871 177.460 176.600 -0.018 0.000 1.053 84 K CA 2.397 58.669 56.287 -0.026 0.000 0.946 84 K CB -0.217 32.268 32.500 -0.025 0.000 0.723 84 K HN 0.667 nan 8.250 nan 0.000 0.446 85 D N 0.176 120.568 120.400 -0.015 0.000 2.144 85 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 85 D C 1.843 178.146 176.300 0.004 0.000 0.984 85 D CA 1.045 55.041 54.000 -0.006 0.000 0.834 85 D CB -0.151 40.646 40.800 -0.005 0.000 0.955 85 D HN 0.444 nan 8.370 nan 0.000 0.465 86 E N 0.707 120.906 120.200 -0.001 0.000 2.072 86 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 86 E C 1.963 178.586 176.600 0.039 0.000 0.985 86 E CA 0.771 57.179 56.400 0.013 0.000 0.801 86 E CB 0.140 29.830 29.700 -0.016 0.000 0.750 86 E HN 0.111 nan 8.360 nan 0.000 0.452 87 K N 0.653 121.056 120.400 0.005 0.000 2.026 87 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 87 K C 2.168 178.830 176.600 0.104 0.000 1.048 87 K CA 1.484 57.791 56.287 0.033 0.000 0.929 87 K CB -0.181 32.307 32.500 -0.019 0.000 0.713 87 K HN 0.134 nan 8.250 nan 0.000 0.439 88 I N 1.171 121.762 120.570 0.034 0.000 2.118 88 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 88 I C 2.543 178.663 176.117 0.005 0.000 1.070 88 I CA 1.531 62.828 61.300 -0.005 0.000 1.327 88 I CB -0.411 37.577 38.000 -0.020 0.000 1.034 88 I HN 0.302 nan 8.210 nan 0.000 0.405 89 A N -0.338 122.507 122.820 0.041 0.000 1.933 89 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 89 A C 2.098 179.732 177.584 0.084 0.000 1.175 89 A CA 1.515 53.576 52.037 0.041 0.000 0.628 89 A CB -1.163 17.866 19.000 0.049 0.000 0.814 89 A HN 0.682 nan 8.150 nan 0.000 0.444 90 W N 0.554 121.818 121.300 -0.060 0.000 2.379 90 W HA -0.066 4.594 4.660 -0.000 0.000 0.307 90 W C 2.404 178.881 176.519 -0.071 0.000 1.200 90 W CA 2.146 59.461 57.345 -0.050 0.000 1.297 90 W CB -0.132 29.308 29.460 -0.034 0.000 1.140 90 W HN 0.323 nan 8.180 nan 0.000 0.507 91 A N 0.127 123.046 122.820 0.165 0.000 1.972 91 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 91 A C 1.955 179.367 177.584 -0.286 0.000 1.169 91 A CA 1.589 53.574 52.037 -0.087 0.000 0.635 91 A CB -0.969 18.020 19.000 -0.018 0.000 0.810 91 A HN 0.395 nan 8.150 nan 0.000 0.446 92 L N 0.392 121.466 121.223 -0.248 0.000 2.554 92 L HA -0.016 4.324 4.340 -0.000 0.000 0.226 92 L C 1.660 178.424 176.870 -0.177 0.000 1.137 92 L CA 0.933 55.628 54.840 -0.241 0.000 0.863 92 L CB 0.036 41.979 42.059 -0.193 0.000 0.985 92 L HN 0.512 nan 8.230 nan 0.000 0.451 93 S N -1.980 113.600 115.700 -0.199 0.000 2.602 93 S HA 0.257 4.727 4.470 -0.000 0.000 0.240 93 S C 0.535 174.990 174.600 -0.241 0.000 0.992 93 S CA -0.717 57.378 58.200 -0.175 0.000 0.971 93 S CB 0.120 63.246 63.200 -0.124 0.000 0.855 93 S HN 0.067 nan 8.310 nan 0.000 0.481 94 R N 2.250 122.561 120.500 -0.315 0.000 2.349 94 R HA 0.456 4.796 4.340 -0.000 0.000 0.299 94 R C -0.016 176.184 176.300 -0.166 0.000 1.027 94 R CA -0.329 55.574 56.100 -0.327 0.000 0.958 94 R CB 0.568 30.602 30.300 -0.442 0.000 1.047 94 R HN 0.350 nan 8.270 nan 0.000 0.468 95 K N 0.896 121.228 120.400 -0.113 0.000 2.258 95 K HA 0.234 4.554 4.320 -0.000 0.000 0.264 95 K C 0.161 176.747 176.600 -0.023 0.000 1.007 95 K CA 0.548 56.806 56.287 -0.050 0.000 0.941 95 K CB 0.575 33.061 32.500 -0.023 0.000 0.966 95 K HN 0.733 nan 8.250 nan 0.000 0.480 96 A N 1.002 123.825 122.820 0.005 0.000 2.667 96 A HA -0.152 4.168 4.320 -0.000 0.000 0.298 96 A C 0.227 177.828 177.584 0.029 0.000 1.483 96 A CA 1.190 53.248 52.037 0.036 0.000 0.738 96 A CB -2.452 16.591 19.000 0.071 0.000 1.067 96 A HN 0.748 nan 8.150 nan 0.000 0.451 97 T N -1.921 112.639 114.554 0.011 0.000 2.929 97 T HA 0.700 5.050 4.350 -0.000 0.000 0.284 97 T C -0.306 174.395 174.700 0.002 0.000 1.014 97 T CA -0.430 61.681 62.100 0.017 0.000 1.051 97 T CB 1.669 70.574 68.868 0.061 0.000 1.028 97 T HN 1.568 nan 8.240 nan 0.000 0.485 98 L N 2.117 123.314 121.223 -0.044 0.000 2.305 98 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 98 L C -0.173 176.593 176.870 -0.173 0.000 1.013 98 L CA -0.430 54.325 54.840 -0.141 0.000 0.819 98 L CB 1.253 43.161 42.059 -0.252 0.000 1.227 98 L HN 0.929 nan 8.230 nan 0.000 0.417 99 E N 5.911 125.979 120.200 -0.221 0.000 2.133 99 E HA 0.412 4.762 4.350 -0.000 0.000 0.274 99 E C -1.638 174.764 176.600 -0.330 0.000 0.930 99 E CA -0.627 55.532 56.400 -0.402 0.000 0.770 99 E CB 1.015 30.452 29.700 -0.437 0.000 1.104 99 E HN 0.688 nan 8.360 nan 0.000 0.403 100 L N 4.055 125.121 121.223 -0.262 0.000 2.287 100 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 100 L C -0.129 176.748 176.870 0.011 0.000 1.022 100 L CA -0.708 54.067 54.840 -0.108 0.000 0.814 100 L CB 1.759 43.806 42.059 -0.021 0.000 1.217 100 L HN 0.526 nan 8.230 nan 0.000 0.420 101 T N 1.838 116.381 114.554 -0.017 0.000 2.749 101 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 101 T C -0.401 174.429 174.700 0.217 0.000 0.970 101 T CA -0.191 61.947 62.100 0.064 0.000 0.980 101 T CB 0.196 68.988 68.868 -0.127 0.000 0.924 101 T HN 0.415 nan 8.240 nan 0.000 0.456 102 H N 4.826 124.078 119.070 0.304 0.000 2.581 102 H HA 0.270 4.826 4.556 -0.000 0.000 0.308 102 H C -0.603 174.978 175.328 0.421 0.000 1.040 102 H CA -0.908 55.363 56.048 0.372 0.000 1.231 102 H CB 0.509 30.567 29.762 0.494 0.000 1.396 102 H HN 0.421 nan 8.280 nan 0.000 0.467 103 N N 5.662 124.430 118.700 0.114 0.000 2.408 103 N HA -0.038 4.702 4.740 -0.000 0.000 0.257 103 N C -0.359 175.085 175.510 -0.110 0.000 1.064 103 N CA -0.306 52.758 53.050 0.022 0.000 0.952 103 N CB 0.510 39.061 38.487 0.107 0.000 1.093 103 N HN 0.465 nan 8.380 nan 0.000 0.490 104 W N 1.233 122.310 121.300 -0.371 0.000 2.391 104 W HA 0.132 4.791 4.660 -0.000 0.000 0.339 104 W C 1.529 178.006 176.519 -0.069 0.000 1.252 104 W CA 0.332 57.498 57.345 -0.300 0.000 1.304 104 W CB -0.534 28.880 29.460 -0.078 0.000 1.179 104 W HN 0.814 nan 8.180 nan 0.000 0.567 105 G N 0.550 109.498 108.800 0.245 0.000 2.213 105 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.226 105 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.226 105 G C 1.082 176.070 174.900 0.146 0.000 0.992 105 G CA 0.679 45.885 45.100 0.176 0.000 0.632 105 G HN 0.689 nan 8.290 nan 0.000 0.511 106 T N -0.388 114.275 114.554 0.181 0.000 2.915 106 T HA 0.065 4.415 4.350 -0.000 0.000 0.269 106 T C 1.841 176.602 174.700 0.100 0.000 1.071 106 T CA 1.877 64.048 62.100 0.118 0.000 1.132 106 T CB -0.225 68.721 68.868 0.130 0.000 0.878 106 T HN 0.467 nan 8.240 nan 0.000 0.479 107 E N 2.074 122.367 120.200 0.155 0.000 2.160 107 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 107 E C 1.639 178.270 176.600 0.051 0.000 0.991 107 E CA 1.318 57.771 56.400 0.089 0.000 0.810 107 E CB -0.348 29.404 29.700 0.086 0.000 0.742 107 E HN 0.570 nan 8.360 nan 0.000 0.466 108 D N 0.353 120.788 120.400 0.058 0.000 2.349 108 D HA -0.033 4.607 4.640 -0.000 0.000 0.215 108 D C -0.127 176.186 176.300 0.023 0.000 1.016 108 D CA 0.440 54.461 54.000 0.036 0.000 0.870 108 D CB 0.034 40.858 40.800 0.041 0.000 0.917 108 D HN 0.054 nan 8.370 nan 0.000 0.524 109 D N 0.914 121.325 120.400 0.018 0.000 2.412 109 D HA 0.034 4.674 4.640 -0.000 0.000 0.224 109 D C 1.017 177.307 176.300 -0.017 0.000 1.093 109 D CA -0.277 53.722 54.000 -0.001 0.000 0.850 109 D CB 1.468 42.264 40.800 -0.007 0.000 1.046 109 D HN -0.251 nan 8.370 nan 0.000 0.507 110 E N 1.534 121.726 120.200 -0.013 0.000 2.265 110 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 110 E C 1.631 178.215 176.600 -0.026 0.000 0.996 110 E CA 1.517 57.907 56.400 -0.017 0.000 0.832 110 E CB 0.216 29.910 29.700 -0.011 0.000 0.756 110 E HN 0.551 nan 8.360 nan 0.000 0.491 111 T N -2.398 112.138 114.554 -0.029 0.000 3.065 111 T HA 0.042 4.392 4.350 -0.000 0.000 0.252 111 T C 0.934 175.600 174.700 -0.058 0.000 1.099 111 T CA -0.336 61.743 62.100 -0.036 0.000 1.063 111 T CB 0.141 68.992 68.868 -0.028 0.000 0.948 111 T HN -0.049 nan 8.240 nan 0.000 0.506 112 Q N 2.448 122.202 119.800 -0.076 0.000 2.288 112 Q HA 0.431 4.771 4.340 -0.000 0.000 0.254 112 Q C -0.779 175.114 176.000 -0.178 0.000 0.932 112 Q CA 0.095 55.816 55.803 -0.135 0.000 0.902 112 Q CB 1.199 29.846 28.738 -0.153 0.000 1.203 112 Q HN 0.620 nan 8.270 nan 0.000 0.415 113 S N 2.804 118.357 115.700 -0.244 0.000 2.558 113 S HA 0.426 4.896 4.470 -0.000 0.000 0.277 113 S C -1.419 173.020 174.600 -0.268 0.000 1.143 113 S CA -0.825 57.226 58.200 -0.249 0.000 0.865 113 S CB 0.367 63.499 63.200 -0.113 0.000 1.102 113 S HN 0.420 nan 8.310 nan 0.000 0.454 114 Y N 1.935 122.219 120.300 -0.026 0.000 2.300 114 Y HA 0.441 4.991 4.550 -0.000 0.000 0.328 114 Y C 1.149 177.035 175.900 -0.023 0.000 1.270 114 Y CA -0.254 57.839 58.100 -0.013 0.000 1.352 114 Y CB 0.560 39.012 38.460 -0.014 0.000 1.286 114 Y HN 0.820 nan 8.280 nan 0.000 0.536 115 H N 2.869 122.023 119.070 0.140 0.000 2.467 115 H HA 0.115 4.671 4.556 -0.000 0.000 0.326 115 H C 0.151 175.521 175.328 0.071 0.000 1.094 115 H CA -0.542 55.539 56.048 0.055 0.000 1.253 115 H CB 1.140 30.940 29.762 0.064 0.000 1.439 115 H HN 0.835 nan 8.280 nan 0.000 0.479 116 N N 3.242 121.694 118.700 -0.413 0.000 2.461 116 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 116 N C 1.293 176.734 175.510 -0.116 0.000 1.134 116 N CA 0.681 53.644 53.050 -0.145 0.000 0.878 116 N CB 0.213 38.615 38.487 -0.142 0.000 0.972 116 N HN 0.883 nan 8.380 nan 0.000 0.456 117 G N 0.112 108.640 108.800 -0.453 0.000 2.179 117 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.260 117 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.260 117 G C 0.639 175.387 174.900 -0.253 0.000 0.977 117 G CA 0.343 45.367 45.100 -0.126 0.000 0.641 117 G HN 0.475 nan 8.290 nan 0.000 0.533 118 N N 0.489 118.910 118.700 -0.465 0.000 2.270 118 N HA 0.204 4.943 4.740 -0.000 0.000 0.198 118 N C 0.709 176.067 175.510 -0.254 0.000 1.117 118 N CA 1.026 53.751 53.050 -0.541 0.000 0.845 118 N CB 0.641 38.409 38.487 -1.199 0.000 0.980 118 N HN 0.846 nan 8.380 nan 0.000 0.486 119 S N -0.681 114.956 115.700 -0.105 0.000 2.595 119 S HA 0.344 4.814 4.470 -0.000 0.000 0.281 119 S C -0.981 173.719 174.600 0.165 0.000 1.117 119 S CA -0.972 57.254 58.200 0.042 0.000 0.873 119 S CB 2.190 65.437 63.200 0.079 0.000 1.108 119 S HN -0.158 nan 8.310 nan 0.000 0.477 120 D N 3.292 123.749 120.400 0.096 0.000 2.533 120 D HA 0.221 4.861 4.640 -0.000 0.000 0.236 120 D C -1.886 174.422 176.300 0.014 0.000 1.137 120 D CA 0.041 54.076 54.000 0.057 0.000 0.867 120 D CB 0.273 41.083 40.800 0.017 0.000 1.170 120 D HN 0.481 nan 8.370 nan 0.000 0.474 121 P HA 0.253 nan 4.420 nan 0.000 0.290 121 P C -0.267 177.096 177.300 0.105 0.000 1.276 121 P CA -0.541 62.557 63.100 -0.003 0.000 0.808 121 P CB 1.428 33.095 31.700 -0.055 0.000 0.966 122 R N 1.067 121.609 120.500 0.069 0.000 2.543 122 R HA 0.677 5.017 4.340 -0.000 0.000 0.268 122 R C 0.923 177.249 176.300 0.045 0.000 1.067 122 R CA -0.226 55.908 56.100 0.056 0.000 1.142 122 R CB 0.887 31.177 30.300 -0.017 0.000 1.110 122 R HN 0.749 nan 8.270 nan 0.000 0.549 123 G N 0.999 109.821 108.800 0.036 0.000 3.403 123 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.156 123 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.156 123 G C -1.055 173.865 174.900 0.035 0.000 1.210 123 G CA -0.554 44.574 45.100 0.046 0.000 1.452 123 G HN 0.456 nan 8.290 nan 0.000 0.720 124 F N 2.969 122.878 119.950 -0.068 0.000 2.629 124 F HA 0.452 4.979 4.527 -0.000 0.000 0.369 124 F C 1.241 176.955 175.800 -0.144 0.000 1.125 124 F CA 1.319 59.259 58.000 -0.100 0.000 1.330 124 F CB 1.502 40.454 39.000 -0.080 0.000 1.071 124 F HN 0.387 nan 8.300 nan 0.000 0.595 125 G N 3.711 111.918 108.800 -0.989 0.000 2.834 125 G HA2 0.173 4.133 3.960 -0.000 0.000 0.198 125 G HA3 0.173 4.133 3.960 -0.000 0.000 0.198 125 G C -0.288 174.052 174.900 -0.933 0.000 1.070 125 G CA 0.610 45.211 45.100 -0.832 0.000 0.771 125 G HN 0.951 nan 8.290 nan 0.000 0.601 126 H N -1.096 117.270 119.070 -1.174 0.000 2.921 126 H HA 0.357 4.913 4.556 -0.000 0.000 0.287 126 H C -1.379 173.856 175.328 -0.155 0.000 1.434 126 H CA -0.845 54.938 56.048 -0.441 0.000 1.178 126 H CB 0.496 30.362 29.762 0.173 0.000 1.836 126 H HN 0.252 nan 8.280 nan 0.000 0.495 127 I N -0.604 120.187 120.570 0.369 0.000 2.822 127 I HA 0.879 5.049 4.170 -0.000 0.000 0.312 127 I C -0.006 176.325 176.117 0.357 0.000 1.011 127 I CA -1.007 60.492 61.300 0.332 0.000 1.105 127 I CB 2.207 40.388 38.000 0.302 0.000 1.291 127 I HN 0.736 nan 8.210 nan 0.000 0.474 128 G N 4.125 113.083 108.800 0.262 0.000 2.701 128 G HA2 0.638 4.598 3.960 -0.000 0.000 0.300 128 G HA3 0.638 4.598 3.960 -0.000 0.000 0.300 128 G C -1.162 173.823 174.900 0.143 0.000 1.410 128 G CA -0.488 44.723 45.100 0.185 0.000 1.014 128 G HN 0.398 nan 8.290 nan 0.000 0.509 129 I N 1.383 122.017 120.570 0.106 0.000 2.412 129 I HA 0.610 4.780 4.170 -0.000 0.000 0.296 129 I C 0.490 176.625 176.117 0.030 0.000 0.987 129 I CA -1.277 60.083 61.300 0.101 0.000 1.180 129 I CB 1.432 39.520 38.000 0.148 0.000 1.340 129 I HN 0.570 nan 8.210 nan 0.000 0.455 130 A N 6.826 129.644 122.820 -0.002 0.000 2.288 130 A HA 0.748 5.068 4.320 -0.000 0.000 0.320 130 A C -0.280 177.272 177.584 -0.052 0.000 1.217 130 A CA -0.452 51.570 52.037 -0.025 0.000 0.840 130 A CB 1.034 20.022 19.000 -0.020 0.000 1.179 130 A HN 0.627 nan 8.150 nan 0.000 0.504 131 V N 0.487 120.375 119.914 -0.043 0.000 3.001 131 V HA 0.716 4.836 4.120 -0.000 0.000 0.314 131 V C -2.333 173.734 176.094 -0.044 0.000 1.099 131 V CA -1.849 60.421 62.300 -0.050 0.000 0.989 131 V CB 1.635 33.436 31.823 -0.036 0.000 1.040 131 V HN 0.551 nan 8.190 nan 0.000 0.434 132 P HA 0.100 nan 4.420 nan 0.000 0.222 132 P C -0.136 177.154 177.300 -0.017 0.000 1.153 132 P CA 1.223 64.306 63.100 -0.029 0.000 0.798 132 P CB 0.220 31.902 31.700 -0.030 0.000 0.796 133 D N -1.006 119.379 120.400 -0.024 0.000 2.616 133 D HA 0.100 4.740 4.640 -0.000 0.000 0.238 133 D C 0.897 177.174 176.300 -0.039 0.000 1.354 133 D CA -0.496 53.504 54.000 0.000 0.000 0.970 133 D CB 1.854 42.661 40.800 0.011 0.000 1.369 133 D HN -0.358 nan 8.370 nan 0.000 0.585 134 V N 3.939 123.809 119.914 -0.074 0.000 2.427 134 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 134 V C 1.610 177.556 176.094 -0.248 0.000 1.051 134 V CA 1.458 63.641 62.300 -0.195 0.000 1.048 134 V CB -0.678 30.953 31.823 -0.319 0.000 0.666 134 V HN 0.583 nan 8.190 nan 0.000 0.456 135 Y N 1.032 121.307 120.300 -0.042 0.000 2.163 135 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 135 Y C 2.923 178.777 175.900 -0.077 0.000 1.136 135 Y CA 1.677 59.748 58.100 -0.049 0.000 1.147 135 Y CB -0.767 37.668 38.460 -0.042 0.000 0.987 135 Y HN 0.377 nan 8.280 nan 0.000 0.509 136 S N 0.035 115.765 115.700 0.051 0.000 2.387 136 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 136 S C 2.214 176.716 174.600 -0.163 0.000 1.026 136 S CA 0.724 58.900 58.200 -0.039 0.000 0.972 136 S CB -0.725 62.455 63.200 -0.034 0.000 0.814 136 S HN 0.344 nan 8.310 nan 0.000 0.477 137 A N 0.890 123.570 122.820 -0.233 0.000 1.902 137 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 137 A C 2.492 179.593 177.584 -0.804 0.000 1.181 137 A CA 1.578 53.289 52.037 -0.544 0.000 0.623 137 A CB -1.529 17.195 19.000 -0.458 0.000 0.818 137 A HN 0.726 nan 8.150 nan 0.000 0.443 138 C N -0.764 118.338 119.300 -0.329 0.000 2.432 138 C HA 0.005 4.465 4.460 -0.000 0.000 0.280 138 C C 2.629 177.656 174.990 0.062 0.000 1.353 138 C CA 1.133 60.170 59.018 0.031 0.000 1.766 138 C CB -1.022 26.834 27.740 0.192 0.000 1.924 138 C HN 0.740 nan 8.230 nan 0.000 0.509 139 K N 1.240 121.617 120.400 -0.040 0.000 2.097 139 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 139 K C 2.332 178.927 176.600 -0.009 0.000 1.050 139 K CA 1.231 57.513 56.287 -0.007 0.000 0.938 139 K CB -0.239 32.253 32.500 -0.014 0.000 0.718 139 K HN 0.454 nan 8.250 nan 0.000 0.442 140 R N -0.459 119.975 120.500 -0.109 0.000 2.090 140 R HA -0.092 4.247 4.340 -0.000 0.000 0.228 140 R C 1.866 178.200 176.300 0.057 0.000 1.110 140 R CA 1.267 57.321 56.100 -0.076 0.000 0.973 140 R CB -0.192 30.005 30.300 -0.171 0.000 0.869 140 R HN 0.124 nan 8.270 nan 0.000 0.440 141 F N 1.556 121.567 119.950 0.102 0.000 2.171 141 F HA -0.064 4.463 4.527 -0.000 0.000 0.300 141 F C 2.145 178.072 175.800 0.211 0.000 1.090 141 F CA 1.062 59.129 58.000 0.112 0.000 1.293 141 F CB -0.783 38.265 39.000 0.080 0.000 1.013 141 F HN 0.113 nan 8.300 nan 0.000 0.486 142 E N 0.222 120.688 120.200 0.443 0.000 2.051 142 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 142 E C 2.062 178.776 176.600 0.189 0.000 0.991 142 E CA 1.523 58.114 56.400 0.318 0.000 0.799 142 E CB -0.298 29.484 29.700 0.137 0.000 0.748 142 E HN 0.504 nan 8.360 nan 0.000 0.449 143 E N 0.430 120.710 120.200 0.133 0.000 2.160 143 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 143 E C 1.729 178.384 176.600 0.093 0.000 0.991 143 E CA 0.655 57.107 56.400 0.087 0.000 0.810 143 E CB 0.009 29.741 29.700 0.054 0.000 0.742 143 E HN 0.257 nan 8.360 nan 0.000 0.466 144 L N -0.351 120.946 121.223 0.123 0.000 2.612 144 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 144 L C 1.204 178.137 176.870 0.105 0.000 1.140 144 L CA 0.247 55.148 54.840 0.103 0.000 0.896 144 L CB -0.146 41.978 42.059 0.109 0.000 1.065 144 L HN 0.255 nan 8.230 nan 0.000 0.447 145 G N 0.360 109.234 108.800 0.125 0.000 2.143 145 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 145 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 145 G C 0.283 175.250 174.900 0.112 0.000 0.991 145 G CA 0.071 45.237 45.100 0.111 0.000 0.689 145 G HN 0.137 nan 8.290 nan 0.000 0.522 146 V N 0.941 120.933 119.914 0.130 0.000 2.655 146 V HA 0.170 4.289 4.120 -0.000 0.000 0.300 146 V C 1.224 177.301 176.094 -0.028 0.000 1.044 146 V CA 0.296 62.606 62.300 0.017 0.000 1.095 146 V CB 0.999 32.754 31.823 -0.113 0.000 0.952 146 V HN 0.388 nan 8.190 nan 0.000 0.485 147 K N 4.315 124.661 120.400 -0.090 0.000 2.326 147 K HA 0.373 4.693 4.320 -0.000 0.000 0.275 147 K C -0.936 175.543 176.600 -0.203 0.000 1.018 147 K CA 0.150 56.401 56.287 -0.060 0.000 0.962 147 K CB 0.509 32.959 32.500 -0.083 0.000 0.953 147 K HN 0.403 nan 8.250 nan 0.000 0.475 148 F N 1.022 120.938 119.950 -0.057 0.000 2.495 148 F HA 0.157 4.684 4.527 -0.000 0.000 0.327 148 F C 1.080 176.791 175.800 -0.147 0.000 1.103 148 F CA -0.757 57.196 58.000 -0.079 0.000 0.949 148 F CB 1.631 40.611 39.000 -0.034 0.000 1.142 148 F HN 0.215 nan 8.300 nan 0.000 0.457 149 V N 1.195 121.060 119.914 -0.082 0.000 2.500 149 V HA 0.057 4.177 4.120 -0.000 0.000 0.243 149 V C 0.238 176.260 176.094 -0.119 0.000 1.039 149 V CA 0.960 63.086 62.300 -0.291 0.000 1.053 149 V CB 0.005 31.292 31.823 -0.893 0.000 0.695 149 V HN 0.587 nan 8.190 nan 0.000 0.463 150 K N 0.970 121.396 120.400 0.043 0.000 2.615 150 K HA 0.323 4.643 4.320 -0.000 0.000 0.249 150 K C -0.952 175.761 176.600 0.188 0.000 0.977 150 K CA -0.528 55.814 56.287 0.092 0.000 0.833 150 K CB 1.729 34.293 32.500 0.105 0.000 1.208 150 K HN 0.093 nan 8.250 nan 0.000 0.443 151 K N 3.572 123.992 120.400 0.033 0.000 2.168 151 K HA 0.156 4.476 4.320 -0.000 0.000 0.258 151 K C -1.684 174.890 176.600 -0.044 0.000 1.010 151 K CA -1.926 54.289 56.287 -0.120 0.000 0.929 151 K CB 0.664 32.965 32.500 -0.332 0.000 0.998 151 K HN 0.295 nan 8.250 nan 0.000 0.479 152 P HA -0.209 nan 4.420 nan 0.000 0.217 152 P C -0.100 177.179 177.300 -0.035 0.000 1.158 152 P CA 1.627 64.632 63.100 -0.158 0.000 0.887 152 P CB 0.194 31.600 31.700 -0.489 0.000 0.792 153 D N -1.386 119.037 120.400 0.039 0.000 2.388 153 D HA 0.070 4.710 4.640 -0.000 0.000 0.221 153 D C -0.087 176.231 176.300 0.031 0.000 1.133 153 D CA 0.097 54.140 54.000 0.072 0.000 0.831 153 D CB -0.321 40.548 40.800 0.114 0.000 0.962 153 D HN 0.135 nan 8.370 nan 0.000 0.502 154 D N 0.509 120.914 120.400 0.010 0.000 2.345 154 D HA 0.413 5.053 4.640 -0.000 0.000 0.247 154 D C 1.469 177.783 176.300 0.024 0.000 1.108 154 D CA 0.413 54.417 54.000 0.006 0.000 0.894 154 D CB 1.196 41.992 40.800 -0.006 0.000 1.203 154 D HN 0.167 nan 8.370 nan 0.000 0.430 155 G N 2.121 110.933 108.800 0.021 0.000 2.569 155 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.259 155 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.259 155 G C 0.889 175.810 174.900 0.035 0.000 1.263 155 G CA 0.472 45.589 45.100 0.028 0.000 0.928 155 G HN 0.568 nan 8.290 nan 0.000 0.572 156 K N -0.374 120.051 120.400 0.041 0.000 1.991 156 K HA 0.153 4.473 4.320 -0.000 0.000 0.207 156 K C 1.551 178.180 176.600 0.048 0.000 1.045 156 K CA 1.017 57.329 56.287 0.042 0.000 0.937 156 K CB -0.153 32.373 32.500 0.043 0.000 0.720 156 K HN 0.513 nan 8.250 nan 0.000 0.438 157 M N 3.090 122.725 119.600 0.059 0.000 2.184 157 M HA 0.102 4.582 4.480 -0.000 0.000 0.351 157 M C -0.442 175.890 176.300 0.052 0.000 1.395 157 M CA -0.062 55.273 55.300 0.059 0.000 1.117 157 M CB 1.173 33.818 32.600 0.075 0.000 1.708 157 M HN -0.050 nan 8.290 nan 0.000 0.468 158 K N 1.525 121.958 120.400 0.054 0.000 2.098 158 K HA 0.517 4.836 4.320 -0.000 0.000 0.261 158 K C 0.950 177.584 176.600 0.057 0.000 0.987 158 K CA -0.140 56.189 56.287 0.070 0.000 0.916 158 K CB 1.113 33.670 32.500 0.096 0.000 1.039 158 K HN 0.953 nan 8.250 nan 0.000 0.455 159 G N 0.152 108.973 108.800 0.035 0.000 2.143 159 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.249 159 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.249 159 G C -0.513 174.278 174.900 -0.182 0.000 0.981 159 G CA 0.439 45.487 45.100 -0.087 0.000 0.665 159 G HN 0.448 nan 8.290 nan 0.000 0.528 160 L N -0.300 120.838 121.223 -0.142 0.000 2.431 160 L HA 0.959 5.299 4.340 -0.000 0.000 0.266 160 L C -0.258 176.534 176.870 -0.131 0.000 0.978 160 L CA -0.128 54.626 54.840 -0.142 0.000 0.822 160 L CB 1.851 43.863 42.059 -0.078 0.000 1.310 160 L HN 1.107 nan 8.230 nan 0.000 0.409 161 A N 3.318 126.019 122.820 -0.198 0.000 2.486 161 A HA 0.913 5.233 4.320 -0.000 0.000 0.289 161 A C -1.776 175.605 177.584 -0.340 0.000 1.176 161 A CA -0.444 51.539 52.037 -0.089 0.000 0.757 161 A CB 1.259 20.312 19.000 0.088 0.000 1.337 161 A HN 0.557 nan 8.150 nan 0.000 0.423 162 F N 0.340 120.268 119.950 -0.037 0.000 2.585 162 F HA 0.531 5.058 4.527 -0.000 0.000 0.319 162 F C 0.089 175.751 175.800 -0.231 0.000 1.165 162 F CA -0.362 57.538 58.000 -0.167 0.000 0.949 162 F CB 1.876 40.672 39.000 -0.339 0.000 1.218 162 F HN 0.661 nan 8.300 nan 0.000 0.453 163 I N -0.336 120.149 120.570 -0.142 0.000 3.100 163 I HA 0.733 4.903 4.170 -0.000 0.000 0.312 163 I C -1.126 174.866 176.117 -0.208 0.000 1.063 163 I CA -0.995 60.083 61.300 -0.371 0.000 1.031 163 I CB 2.037 39.661 38.000 -0.626 0.000 1.243 163 I HN 0.470 nan 8.210 nan 0.000 0.483 164 Q N 1.304 120.949 119.800 -0.260 0.000 2.394 164 Q HA 0.293 4.633 4.340 -0.000 0.000 0.273 164 Q C -1.439 174.289 176.000 -0.452 0.000 1.089 164 Q CA -0.891 54.794 55.803 -0.195 0.000 0.812 164 Q CB 2.452 31.098 28.738 -0.153 0.000 1.353 164 Q HN 0.777 nan 8.270 nan 0.000 0.438 165 D N 0.945 121.029 120.400 -0.527 0.000 2.478 165 D HA 0.180 4.820 4.640 -0.000 0.000 0.269 165 D C -1.943 173.952 176.300 -0.675 0.000 1.232 165 D CA -1.761 51.513 54.000 -1.211 0.000 1.059 165 D CB 0.139 40.500 40.800 -0.731 0.000 1.104 165 D HN 0.149 nan 8.370 nan 0.000 0.566 166 P HA -0.001 nan 4.420 nan 0.000 0.225 166 P C -0.119 177.087 177.300 -0.156 0.000 1.148 166 P CA 1.116 64.053 63.100 -0.270 0.000 0.779 166 P CB 0.126 31.724 31.700 -0.171 0.000 0.780 167 D N -2.270 118.050 120.400 -0.133 0.000 2.349 167 D HA 0.236 4.876 4.640 -0.000 0.000 0.214 167 D C 1.399 177.539 176.300 -0.267 0.000 1.063 167 D CA 0.630 54.534 54.000 -0.161 0.000 0.847 167 D CB -0.240 40.462 40.800 -0.164 0.000 0.933 167 D HN 0.045 nan 8.370 nan 0.000 0.513 168 G N -0.049 108.635 108.800 -0.194 0.000 2.176 168 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 168 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 168 G C -0.153 174.761 174.900 0.024 0.000 0.979 168 G CA -0.460 44.578 45.100 -0.104 0.000 0.641 168 G HN 0.268 nan 8.290 nan 0.000 0.530 169 Y N -0.217 120.168 120.300 0.141 0.000 2.511 169 Y HA 0.456 5.005 4.550 -0.000 0.000 0.332 169 Y C 0.829 176.956 175.900 0.377 0.000 1.177 169 Y CA -0.700 57.565 58.100 0.276 0.000 1.422 169 Y CB 0.323 38.949 38.460 0.276 0.000 1.271 169 Y HN 0.190 nan 8.280 nan 0.000 0.550 170 W N 4.347 125.824 121.300 0.294 0.000 2.238 170 W HA 0.481 5.141 4.660 -0.000 0.000 0.321 170 W C -0.579 176.130 176.519 0.317 0.000 1.293 170 W CA -1.083 56.403 57.345 0.236 0.000 1.204 170 W CB 0.127 29.682 29.460 0.159 0.000 1.167 170 W HN 0.234 nan 8.180 nan 0.000 0.553 171 I N 2.697 123.537 120.570 0.450 0.000 2.468 171 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 171 I C 0.055 176.219 176.117 0.079 0.000 1.038 171 I CA -1.049 60.427 61.300 0.292 0.000 1.083 171 I CB 1.531 39.660 38.000 0.215 0.000 1.223 171 I HN 0.292 nan 8.210 nan 0.000 0.443 172 Q N 5.935 125.693 119.800 -0.070 0.000 2.352 172 Q HA 0.380 4.720 4.340 -0.000 0.000 0.260 172 Q C -1.093 174.725 176.000 -0.304 0.000 0.976 172 Q CA -0.146 55.280 55.803 -0.629 0.000 0.881 172 Q CB 1.108 29.472 28.738 -0.623 0.000 1.235 172 Q HN 0.460 nan 8.270 nan 0.000 0.419 173 I N 5.697 126.053 120.570 -0.357 0.000 2.439 173 I HA 0.366 4.536 4.170 -0.000 0.000 0.283 173 I C -0.813 175.204 176.117 -0.167 0.000 1.023 173 I CA -0.456 60.764 61.300 -0.133 0.000 1.100 173 I CB 0.900 38.906 38.000 0.009 0.000 1.238 173 I HN 0.608 nan 8.210 nan 0.000 0.445 174 L N 6.473 127.632 121.223 -0.107 0.000 2.393 174 L HA 0.615 4.955 4.340 -0.000 0.000 0.260 174 L C -0.853 175.982 176.870 -0.059 0.000 1.002 174 L CA -0.320 54.462 54.840 -0.097 0.000 0.818 174 L CB 2.359 44.366 42.059 -0.087 0.000 1.369 174 L HN 0.483 nan 8.230 nan 0.000 0.412 175 N N 3.697 122.367 118.700 -0.050 0.000 2.558 175 N HA 0.448 5.188 4.740 -0.000 0.000 0.242 175 N C -2.194 173.308 175.510 -0.014 0.000 0.979 175 N CA -2.324 50.710 53.050 -0.028 0.000 0.931 175 N CB 1.651 40.129 38.487 -0.016 0.000 1.122 175 N HN 0.356 nan 8.380 nan 0.000 0.508 176 P HA -0.066 nan 4.420 nan 0.000 0.220 176 P C 0.276 177.578 177.300 0.004 0.000 1.144 176 P CA 1.047 64.146 63.100 -0.001 0.000 0.800 176 P CB 0.353 32.052 31.700 -0.001 0.000 0.772 177 N N -0.653 118.049 118.700 0.004 0.000 2.383 177 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 177 N C 0.336 175.855 175.510 0.014 0.000 1.141 177 N CA 0.551 53.606 53.050 0.008 0.000 0.851 177 N CB 0.099 38.590 38.487 0.006 0.000 0.976 177 N HN 0.262 nan 8.380 nan 0.000 0.465 178 K N 0.671 121.081 120.400 0.017 0.000 2.954 178 K HA 0.324 4.643 4.320 -0.000 0.000 0.171 178 K C 0.243 176.859 176.600 0.026 0.000 1.079 178 K CA -0.114 56.189 56.287 0.027 0.000 0.908 178 K CB 0.677 33.204 32.500 0.045 0.000 1.142 178 K HN -0.087 nan 8.250 nan 0.000 0.613 179 M N -0.217 119.396 119.600 0.022 0.000 2.333 179 M HA 0.138 4.618 4.480 -0.000 0.000 0.257 179 M C 1.542 177.857 176.300 0.024 0.000 1.078 179 M CA 0.359 55.673 55.300 0.023 0.000 1.005 179 M CB 0.360 32.973 32.600 0.021 0.000 1.444 179 M HN 0.311 nan 8.290 nan 0.000 0.496 180 A N 0.334 123.169 122.820 0.023 0.000 2.067 180 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 180 A C 2.031 179.630 177.584 0.026 0.000 1.156 180 A CA 1.401 53.451 52.037 0.022 0.000 0.683 180 A CB -0.597 18.414 19.000 0.018 0.000 0.808 180 A HN 0.401 nan 8.150 nan 0.000 0.455 181 T N 0.135 114.708 114.554 0.032 0.000 3.067 181 T HA 0.015 4.365 4.350 -0.000 0.000 0.261 181 T C 1.627 176.354 174.700 0.044 0.000 1.110 181 T CA 0.770 62.894 62.100 0.041 0.000 1.113 181 T CB -0.210 68.692 68.868 0.057 0.000 0.917 181 T HN 0.258 nan 8.240 nan 0.000 0.499 182 L N 0.560 121.806 121.223 0.039 0.000 1.933 182 L HA -0.002 4.338 4.340 -0.000 0.000 0.220 182 L C 1.033 177.927 176.870 0.041 0.000 1.078 182 L CA 1.880 56.743 54.840 0.039 0.000 0.773 182 L CB -0.308 41.773 42.059 0.035 0.000 0.890 182 L HN 0.233 nan 8.230 nan 0.000 0.434 183 M N 0.000 119.622 119.600 0.036 0.000 2.572 183 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 183 M CA 0.000 55.321 55.300 0.034 0.000 0.988 183 M CB 0.000 32.620 32.600 0.034 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411