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 2z3b_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSFHATTIFA VQHKGRSAMS GDGQVTFGQA VVMKHTARKV RKLFNGKVLA DATA SEQUENCE GFAGSVADAF TLFEKFEAKL EEYNGNLKRA AVELAKEWRS DKVLRKLEAM DATA SEQUENCE LIVMNQDTLL LVSGTGEVIE PDDGILAIGS GGNYALAAGR ALKKHAGESM DATA SEQUENCE SASEIARAAL ETAGEICVYT NDQIILEELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.536 174.600 -0.106 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.247 63.200 0.078 0.000 0.593 2 S N 0.098 115.726 115.700 -0.121 0.000 2.507 2 S HA 0.204 4.673 4.470 -0.000 0.000 0.235 2 S C 0.018 174.432 174.600 -0.311 0.000 0.988 2 S CA 0.613 58.617 58.200 -0.327 0.000 0.944 2 S CB -0.672 62.234 63.200 -0.491 0.000 0.762 2 S HN 0.501 nan 8.310 nan 0.000 0.526 3 F N 2.158 122.132 119.950 0.040 0.000 2.411 3 F HA 0.273 4.800 4.527 -0.000 0.000 0.350 3 F C 1.181 176.934 175.800 -0.077 0.000 1.114 3 F CA -0.765 57.280 58.000 0.074 0.000 1.135 3 F CB 0.550 39.610 39.000 0.099 0.000 1.120 3 F HN 0.116 nan 8.300 nan 0.000 0.495 4 H N 1.930 121.074 119.070 0.123 0.000 2.629 4 H HA 0.367 4.923 4.556 -0.000 0.000 0.357 4 H C 0.057 175.389 175.328 0.006 0.000 1.121 4 H CA -0.432 55.595 56.048 -0.035 0.000 1.406 4 H CB 1.302 30.960 29.762 -0.173 0.000 1.456 4 H HN 0.746 nan 8.280 nan 0.000 0.579 5 A N 2.826 125.679 122.820 0.055 0.000 2.462 5 A HA 0.155 4.475 4.320 -0.000 0.000 0.243 5 A C 1.016 178.626 177.584 0.043 0.000 1.076 5 A CA -0.132 51.903 52.037 -0.004 0.000 0.773 5 A CB -0.088 18.876 19.000 -0.059 0.000 1.010 5 A HN 0.803 nan 8.150 nan 0.000 0.493 6 T N -0.113 114.453 114.554 0.019 0.000 2.689 6 T HA 0.474 4.824 4.350 -0.000 0.000 0.308 6 T C 0.276 175.005 174.700 0.048 0.000 1.021 6 T CA 0.058 62.188 62.100 0.049 0.000 0.973 6 T CB 0.278 69.169 68.868 0.038 0.000 1.113 6 T HN 0.560 nan 8.240 nan 0.000 0.522 7 T N 0.988 115.586 114.554 0.073 0.000 2.797 7 T HA 0.636 4.986 4.350 -0.000 0.000 0.279 7 T C -0.420 174.342 174.700 0.103 0.000 0.991 7 T CA -0.512 61.642 62.100 0.090 0.000 0.979 7 T CB 0.293 69.228 68.868 0.111 0.000 0.943 7 T HN 0.531 nan 8.240 nan 0.000 0.444 8 I N 3.024 123.661 120.570 0.112 0.000 2.582 8 I HA 0.602 4.772 4.170 -0.000 0.000 0.292 8 I C -1.207 175.025 176.117 0.191 0.000 1.066 8 I CA -1.016 60.366 61.300 0.136 0.000 1.053 8 I CB 2.138 40.196 38.000 0.097 0.000 1.241 8 I HN 0.557 nan 8.210 nan 0.000 0.421 9 F N 5.223 125.198 119.950 0.042 0.000 2.556 9 F HA 0.845 5.372 4.527 -0.000 0.000 0.314 9 F C -0.909 174.914 175.800 0.038 0.000 1.106 9 F CA -0.362 57.659 58.000 0.036 0.000 0.911 9 F CB 1.703 40.724 39.000 0.035 0.000 1.190 9 F HN 0.476 nan 8.300 nan 0.000 0.448 10 A N 4.522 126.980 122.820 -0.603 0.000 2.475 10 A HA 0.845 5.165 4.320 -0.000 0.000 0.301 10 A C -2.011 175.240 177.584 -0.556 0.000 1.059 10 A CA -0.712 51.115 52.037 -0.351 0.000 0.710 10 A CB 1.835 20.730 19.000 -0.176 0.000 1.288 10 A HN 1.286 nan 8.150 nan 0.000 0.408 11 V N 1.499 121.294 119.914 -0.198 0.000 2.891 11 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 11 V C -1.493 174.615 176.094 0.024 0.000 1.171 11 V CA -0.348 61.892 62.300 -0.100 0.000 0.943 11 V CB 2.099 33.957 31.823 0.059 0.000 1.037 11 V HN 1.007 nan 8.190 nan 0.000 0.427 12 Q N 3.979 123.800 119.800 0.035 0.000 2.322 12 Q HA 0.600 4.939 4.340 -0.000 0.000 0.265 12 Q C -1.624 174.470 176.000 0.158 0.000 0.985 12 Q CA -0.552 55.296 55.803 0.075 0.000 0.849 12 Q CB 1.650 30.411 28.738 0.039 0.000 1.274 12 Q HN 0.826 nan 8.270 nan 0.000 0.449 13 H N 2.516 121.601 119.070 0.026 0.000 3.240 13 H HA 0.163 4.719 4.556 -0.000 0.000 0.329 13 H C -1.202 174.142 175.328 0.026 0.000 1.024 13 H CA -0.651 55.415 56.048 0.030 0.000 1.487 13 H CB 0.333 30.123 29.762 0.048 0.000 1.909 13 H HN 0.636 nan 8.280 nan 0.000 0.465 14 K N 3.723 123.948 120.400 -0.293 0.000 3.071 14 K HA -0.211 4.109 4.320 -0.000 0.000 0.265 14 K C 0.894 177.423 176.600 -0.118 0.000 1.060 14 K CA 0.998 57.126 56.287 -0.265 0.000 0.767 14 K CB -1.600 30.642 32.500 -0.430 0.000 1.241 14 K HN 1.175 nan 8.250 nan 0.000 0.486 15 G N -0.474 108.294 108.800 -0.054 0.000 2.199 15 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.254 15 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.254 15 G C -0.053 174.846 174.900 -0.002 0.000 0.982 15 G CA 0.383 45.471 45.100 -0.021 0.000 0.632 15 G HN 0.203 nan 8.290 nan 0.000 0.529 16 R N 0.440 120.942 120.500 0.004 0.000 2.604 16 R HA 0.755 5.095 4.340 -0.000 0.000 0.287 16 R C -0.579 175.756 176.300 0.057 0.000 0.970 16 R CA -0.380 55.739 56.100 0.031 0.000 0.946 16 R CB 1.574 31.896 30.300 0.037 0.000 1.127 16 R HN 0.158 nan 8.270 nan 0.000 0.473 17 S N 0.243 115.977 115.700 0.056 0.000 2.500 17 S HA 0.818 5.287 4.470 -0.000 0.000 0.301 17 S C -0.951 173.691 174.600 0.069 0.000 1.092 17 S CA -0.625 57.611 58.200 0.059 0.000 1.030 17 S CB 2.037 65.265 63.200 0.046 0.000 1.031 17 S HN 0.721 nan 8.310 nan 0.000 0.483 18 A N 2.686 125.555 122.820 0.081 0.000 2.572 18 A HA 0.878 5.198 4.320 -0.000 0.000 0.295 18 A C -1.195 176.451 177.584 0.103 0.000 1.072 18 A CA -0.671 51.423 52.037 0.095 0.000 0.691 18 A CB 1.669 20.739 19.000 0.118 0.000 1.291 18 A HN 0.791 nan 8.150 nan 0.000 0.404 19 M N 1.582 121.246 119.600 0.107 0.000 2.446 19 M HA 0.666 5.145 4.480 -0.000 0.000 0.294 19 M C -0.686 175.700 176.300 0.143 0.000 1.158 19 M CA -0.104 55.268 55.300 0.120 0.000 0.899 19 M CB 2.213 34.861 32.600 0.080 0.000 1.687 19 M HN 1.190 nan 8.290 nan 0.000 0.455 20 S N 2.189 118.001 115.700 0.186 0.000 2.627 20 S HA 1.038 5.507 4.470 -0.000 0.000 0.283 20 S C -0.730 173.960 174.600 0.151 0.000 1.127 20 S CA -0.506 57.787 58.200 0.155 0.000 0.863 20 S CB 2.068 65.358 63.200 0.149 0.000 1.121 20 S HN 1.101 nan 8.310 nan 0.000 0.479 21 G N 0.760 109.628 108.800 0.113 0.000 2.732 21 G HA2 0.522 4.482 3.960 -0.000 0.000 0.296 21 G HA3 0.522 4.482 3.960 -0.000 0.000 0.296 21 G C -1.501 173.449 174.900 0.083 0.000 1.448 21 G CA -0.688 44.474 45.100 0.103 0.000 0.911 21 G HN 0.878 nan 8.290 nan 0.000 0.528 22 D N -0.381 120.066 120.400 0.079 0.000 2.451 22 D HA 0.490 5.130 4.640 -0.000 0.000 0.259 22 D C 0.928 177.271 176.300 0.071 0.000 1.201 22 D CA 0.021 54.063 54.000 0.071 0.000 1.028 22 D CB 1.817 42.660 40.800 0.072 0.000 1.095 22 D HN 0.637 nan 8.370 nan 0.000 0.539 23 G N -1.270 107.574 108.800 0.073 0.000 3.377 23 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.257 23 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.257 23 G C 0.428 175.367 174.900 0.064 0.000 1.038 23 G CA -0.302 44.840 45.100 0.069 0.000 0.809 23 G HN 0.546 nan 8.290 nan 0.000 0.526 24 Q N 1.398 121.243 119.800 0.074 0.000 2.262 24 Q HA 0.331 4.671 4.340 -0.000 0.000 0.272 24 Q C -0.892 175.150 176.000 0.070 0.000 1.076 24 Q CA 0.033 55.875 55.803 0.066 0.000 0.905 24 Q CB 0.804 29.595 28.738 0.088 0.000 1.182 24 Q HN -0.001 nan 8.270 nan 0.000 0.390 25 V N 5.193 125.134 119.914 0.045 0.000 2.328 25 V HA 0.294 4.413 4.120 -0.000 0.000 0.278 25 V C -0.261 175.954 176.094 0.202 0.000 1.021 25 V CA -0.456 61.915 62.300 0.118 0.000 0.838 25 V CB 1.573 33.431 31.823 0.059 0.000 0.999 25 V HN 0.818 nan 8.190 nan 0.000 0.447 26 T N 5.924 120.657 114.554 0.297 0.000 2.797 26 T HA 0.564 4.914 4.350 -0.000 0.000 0.279 26 T C -0.818 174.127 174.700 0.408 0.000 0.991 26 T CA -0.242 62.045 62.100 0.311 0.000 0.979 26 T CB 1.270 70.293 68.868 0.259 0.000 0.943 26 T HN 0.414 nan 8.240 nan 0.000 0.444 27 F N 2.747 122.736 119.950 0.065 0.000 2.449 27 F HA 0.635 5.161 4.527 -0.000 0.000 0.342 27 F C 0.643 176.380 175.800 -0.105 0.000 1.127 27 F CA 0.214 58.058 58.000 -0.260 0.000 0.975 27 F CB 0.422 39.127 39.000 -0.492 0.000 1.146 27 F HN 0.964 nan 8.300 nan 0.000 0.444 28 G N 5.148 113.509 108.800 -0.732 0.000 2.593 28 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 28 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 28 G C 0.494 175.349 174.900 -0.075 0.000 1.312 28 G CA 0.114 44.866 45.100 -0.580 0.000 0.896 28 G HN 0.675 nan 8.290 nan 0.000 0.574 29 Q N -0.803 118.974 119.800 -0.039 0.000 2.061 29 Q HA 0.018 4.357 4.340 -0.000 0.000 0.204 29 Q C 2.574 178.683 176.000 0.180 0.000 0.984 29 Q CA 2.908 58.782 55.803 0.118 0.000 0.846 29 Q CB -0.188 28.575 28.738 0.041 0.000 0.902 29 Q HN 1.393 nan 8.270 nan 0.000 0.421 30 A N -0.980 121.890 122.820 0.082 0.000 2.701 30 A HA 0.249 4.569 4.320 -0.000 0.000 0.241 30 A C -0.097 177.520 177.584 0.056 0.000 1.231 30 A CA -0.246 51.822 52.037 0.053 0.000 1.003 30 A CB 1.085 20.091 19.000 0.011 0.000 1.281 30 A HN 0.049 nan 8.150 nan 0.000 0.600 31 V N 1.857 121.823 119.914 0.085 0.000 2.350 31 V HA 0.306 4.426 4.120 -0.000 0.000 0.276 31 V C -0.175 176.002 176.094 0.138 0.000 1.028 31 V CA -0.501 61.866 62.300 0.111 0.000 0.860 31 V CB 1.346 33.255 31.823 0.144 0.000 0.990 31 V HN 0.143 nan 8.190 nan 0.000 0.453 32 V N 6.967 126.932 119.914 0.085 0.000 2.488 32 V HA 0.222 4.342 4.120 -0.000 0.000 0.277 32 V C 0.924 177.007 176.094 -0.018 0.000 1.046 32 V CA 0.018 62.333 62.300 0.024 0.000 0.986 32 V CB 1.288 33.089 31.823 -0.036 0.000 0.989 32 V HN 0.817 nan 8.190 nan 0.000 0.475 33 M N 2.984 122.582 119.600 -0.003 0.000 2.657 33 M HA 0.273 4.753 4.480 -0.000 0.000 0.262 33 M C 0.699 176.943 176.300 -0.094 0.000 1.213 33 M CA 0.815 56.119 55.300 0.007 0.000 1.182 33 M CB 0.251 32.930 32.600 0.133 0.000 1.303 33 M HN 0.470 nan 8.290 nan 0.000 0.501 34 K N -0.085 120.216 120.400 -0.166 0.000 2.435 34 K HA 0.331 4.651 4.320 -0.000 0.000 0.251 34 K C -0.052 176.345 176.600 -0.338 0.000 0.954 34 K CA -0.393 55.786 56.287 -0.181 0.000 0.820 34 K CB 1.981 34.448 32.500 -0.055 0.000 1.292 34 K HN 0.128 nan 8.250 nan 0.000 0.436 35 H N -0.263 118.835 119.070 0.046 0.000 2.885 35 H HA 0.044 4.600 4.556 -0.000 0.000 0.260 35 H C 0.506 175.856 175.328 0.037 0.000 0.985 35 H CA 0.541 56.615 56.048 0.042 0.000 1.210 35 H CB 1.155 30.937 29.762 0.034 0.000 1.466 35 H HN 0.616 nan 8.280 nan 0.000 0.493 36 T N -1.337 113.296 114.554 0.133 0.000 3.331 36 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 36 T C 0.667 175.404 174.700 0.061 0.000 1.010 36 T CA -0.326 61.830 62.100 0.093 0.000 0.928 36 T CB -0.087 68.832 68.868 0.086 0.000 1.154 36 T HN 0.283 nan 8.240 nan 0.000 0.516 37 A N 1.889 124.737 122.820 0.047 0.000 2.555 37 A HA 0.479 4.799 4.320 -0.000 0.000 0.233 37 A C 0.571 178.184 177.584 0.048 0.000 1.060 37 A CA -0.369 51.687 52.037 0.030 0.000 0.759 37 A CB 0.097 19.102 19.000 0.009 0.000 0.995 37 A HN 0.764 nan 8.150 nan 0.000 0.506 38 R N 1.437 121.969 120.500 0.053 0.000 2.393 38 R HA 0.479 4.819 4.340 -0.000 0.000 0.315 38 R C -0.540 175.817 176.300 0.095 0.000 0.952 38 R CA -0.621 55.525 56.100 0.077 0.000 0.842 38 R CB 0.680 31.030 30.300 0.083 0.000 1.163 38 R HN 0.625 nan 8.270 nan 0.000 0.450 39 K N 3.368 123.835 120.400 0.112 0.000 2.520 39 K HA 0.191 4.510 4.320 -0.000 0.000 0.206 39 K C -0.779 175.944 176.600 0.205 0.000 1.122 39 K CA -0.050 56.327 56.287 0.149 0.000 1.045 39 K CB 1.658 34.210 32.500 0.086 0.000 0.932 39 K HN 0.341 nan 8.250 nan 0.000 0.571 40 V N 1.734 121.745 119.914 0.163 0.000 2.448 40 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 40 V C -0.343 175.823 176.094 0.120 0.000 1.025 40 V CA -0.681 61.703 62.300 0.141 0.000 0.859 40 V CB 1.935 33.824 31.823 0.110 0.000 0.988 40 V HN 0.106 nan 8.190 nan 0.000 0.431 41 R N 2.838 123.385 120.500 0.079 0.000 2.774 41 R HA 0.568 4.908 4.340 -0.000 0.000 0.272 41 R C -1.059 175.226 176.300 -0.025 0.000 1.000 41 R CA -0.951 55.171 56.100 0.037 0.000 0.906 41 R CB 2.433 32.764 30.300 0.051 0.000 1.227 41 R HN 0.554 nan 8.270 nan 0.000 0.468 42 K N 2.011 122.404 120.400 -0.011 0.000 2.227 42 K HA 0.315 4.635 4.320 -0.000 0.000 0.280 42 K C -0.613 175.967 176.600 -0.034 0.000 1.041 42 K CA -0.580 55.698 56.287 -0.014 0.000 0.905 42 K CB 0.879 33.384 32.500 0.008 0.000 1.068 42 K HN 0.070 nan 8.250 nan 0.000 0.470 43 L N 1.650 122.857 121.223 -0.028 0.000 2.578 43 L HA 0.386 4.726 4.340 -0.000 0.000 0.259 43 L C 0.568 177.515 176.870 0.129 0.000 1.082 43 L CA -0.518 54.332 54.840 0.017 0.000 0.843 43 L CB -0.592 41.470 42.059 0.006 0.000 1.535 43 L HN 0.637 nan 8.230 nan 0.000 0.510 44 F N 2.825 122.748 119.950 -0.045 0.000 2.970 44 F HA -0.345 4.181 4.527 -0.001 0.000 0.251 44 F C 0.636 176.416 175.800 -0.034 0.000 0.993 44 F CA 0.722 58.696 58.000 -0.044 0.000 0.869 44 F CB -1.256 37.715 39.000 -0.048 0.000 0.762 44 F HN 0.733 nan 8.300 nan 0.000 0.817 45 N N -1.249 117.397 118.700 -0.089 0.000 2.815 45 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 45 N C 0.881 176.337 175.510 -0.091 0.000 1.110 45 N CA 1.254 54.217 53.050 -0.145 0.000 0.699 45 N CB -1.659 36.654 38.487 -0.290 0.000 1.040 45 N HN 1.705 nan 8.380 nan 0.000 0.555 46 G N -0.508 108.274 108.800 -0.029 0.000 2.168 46 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.257 46 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.257 46 G C 0.772 175.677 174.900 0.008 0.000 0.997 46 G CA 1.148 46.243 45.100 -0.008 0.000 0.708 46 G HN 0.570 nan 8.290 nan 0.000 0.520 47 K N -0.977 119.440 120.400 0.029 0.000 2.348 47 K HA 0.451 4.771 4.320 -0.000 0.000 0.194 47 K C 1.016 177.696 176.600 0.132 0.000 1.052 47 K CA 0.820 57.148 56.287 0.069 0.000 1.004 47 K CB 1.090 33.630 32.500 0.068 0.000 0.873 47 K HN 0.776 nan 8.250 nan 0.000 0.523 48 V N -0.693 119.313 119.914 0.154 0.000 2.914 48 V HA 0.521 4.641 4.120 -0.000 0.000 0.314 48 V C -1.276 174.861 176.094 0.071 0.000 1.084 48 V CA -1.030 61.351 62.300 0.134 0.000 0.963 48 V CB 1.718 33.658 31.823 0.195 0.000 1.025 48 V HN -0.060 nan 8.190 nan 0.000 0.432 49 L N 4.381 125.632 121.223 0.048 0.000 2.307 49 L HA 0.923 5.263 4.340 -0.000 0.000 0.284 49 L C 0.144 177.005 176.870 -0.015 0.000 1.023 49 L CA -0.541 54.308 54.840 0.016 0.000 0.810 49 L CB 1.646 43.723 42.059 0.031 0.000 1.231 49 L HN 1.010 nan 8.230 nan 0.000 0.423 50 A N 1.968 124.746 122.820 -0.069 0.000 2.414 50 A HA 0.877 5.197 4.320 -0.000 0.000 0.306 50 A C -0.390 177.222 177.584 0.047 0.000 1.054 50 A CA -0.452 51.525 52.037 -0.101 0.000 0.724 50 A CB 1.917 20.687 19.000 -0.385 0.000 1.267 50 A HN 0.751 nan 8.150 nan 0.000 0.418 51 G N 0.249 109.157 108.800 0.180 0.000 2.737 51 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 51 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 51 G C -1.664 173.466 174.900 0.382 0.000 1.482 51 G CA -0.296 44.953 45.100 0.249 0.000 1.017 51 G HN 0.916 nan 8.290 nan 0.000 0.529 52 F N 2.979 123.074 119.950 0.242 0.000 2.585 52 F HA 0.598 5.125 4.527 -0.000 0.000 0.319 52 F C 0.494 176.333 175.800 0.064 0.000 1.165 52 F CA -0.834 57.250 58.000 0.139 0.000 0.949 52 F CB 2.316 41.349 39.000 0.054 0.000 1.218 52 F HN 0.558 nan 8.300 nan 0.000 0.453 53 A N 3.909 126.350 122.820 -0.632 0.000 2.308 53 A HA 0.518 4.838 4.320 -0.000 0.000 0.217 53 A C 1.033 178.351 177.584 -0.443 0.000 1.216 53 A CA 0.538 52.353 52.037 -0.371 0.000 0.864 53 A CB -0.745 18.122 19.000 -0.223 0.000 0.902 53 A HN 0.860 nan 8.150 nan 0.000 0.499 54 G N -0.282 107.995 108.800 -0.872 0.000 2.543 54 G HA2 0.419 4.379 3.960 -0.000 0.000 0.267 54 G HA3 0.419 4.379 3.960 -0.000 0.000 0.267 54 G C 0.497 175.287 174.900 -0.184 0.000 1.406 54 G CA 0.387 45.203 45.100 -0.472 0.000 1.048 54 G HN 0.625 nan 8.290 nan 0.000 0.548 55 S N -1.580 114.097 115.700 -0.038 0.000 2.608 55 S HA 0.159 4.629 4.470 -0.000 0.000 0.261 55 S C 1.717 176.248 174.600 -0.116 0.000 1.314 55 S CA 0.229 58.370 58.200 -0.099 0.000 0.992 55 S CB 1.286 64.433 63.200 -0.089 0.000 0.935 55 S HN 1.453 nan 8.310 nan 0.000 0.564 56 V N -0.578 119.187 119.914 -0.248 0.000 2.323 56 V HA 0.120 4.239 4.120 -0.000 0.000 0.244 56 V C 2.631 178.395 176.094 -0.549 0.000 1.041 56 V CA 1.613 63.643 62.300 -0.449 0.000 1.025 56 V CB -1.901 29.614 31.823 -0.514 0.000 0.656 56 V HN 1.046 nan 8.190 nan 0.000 0.451 57 A N 0.321 122.932 122.820 -0.347 0.000 2.019 57 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 57 A C 1.874 179.336 177.584 -0.204 0.000 1.164 57 A CA 1.990 53.880 52.037 -0.246 0.000 0.644 57 A CB -0.771 18.151 19.000 -0.129 0.000 0.805 57 A HN 0.631 nan 8.150 nan 0.000 0.449 58 D N -0.211 120.075 120.400 -0.191 0.000 2.194 58 D HA 0.096 4.736 4.640 -0.000 0.000 0.204 58 D C 2.230 178.212 176.300 -0.529 0.000 0.964 58 D CA 1.175 55.033 54.000 -0.236 0.000 0.846 58 D CB -0.360 40.419 40.800 -0.034 0.000 0.962 58 D HN 0.397 nan 8.370 nan 0.000 0.490 59 A N 0.757 123.266 122.820 -0.518 0.000 1.908 59 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 59 A C 1.839 178.972 177.584 -0.752 0.000 1.181 59 A CA 1.036 52.522 52.037 -0.918 0.000 0.627 59 A CB -0.777 17.865 19.000 -0.597 0.000 0.818 59 A HN 0.117 nan 8.150 nan 0.000 0.445 60 F N 0.442 120.126 119.950 -0.444 0.000 2.367 60 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 60 F C 2.591 178.271 175.800 -0.201 0.000 1.094 60 F CA 1.250 59.120 58.000 -0.217 0.000 1.409 60 F CB -1.475 37.469 39.000 -0.094 0.000 1.064 60 F HN 0.150 nan 8.300 nan 0.000 0.528 61 T N 0.319 114.821 114.554 -0.088 0.000 2.942 61 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 61 T C 2.322 176.896 174.700 -0.211 0.000 1.062 61 T CA 0.727 62.752 62.100 -0.125 0.000 1.139 61 T CB -0.155 68.619 68.868 -0.158 0.000 0.883 61 T HN 0.143 nan 8.240 nan 0.000 0.468 62 L N -0.447 120.543 121.223 -0.388 0.000 2.102 62 L HA 0.103 4.442 4.340 -0.000 0.000 0.202 62 L C 2.226 179.039 176.870 -0.094 0.000 1.076 62 L CA 0.780 55.343 54.840 -0.461 0.000 0.761 62 L CB -0.335 41.173 42.059 -0.919 0.000 0.921 62 L HN 0.173 nan 8.230 nan 0.000 0.444 63 F N 0.893 120.753 119.950 -0.151 0.000 2.161 63 F HA -0.233 4.294 4.527 -0.001 0.000 0.300 63 F C 2.536 178.358 175.800 0.037 0.000 1.089 63 F CA 1.149 59.150 58.000 0.001 0.000 1.282 63 F CB -0.902 38.126 39.000 0.047 0.000 1.010 63 F HN 0.181 nan 8.300 nan 0.000 0.485 64 E N -0.134 120.165 120.200 0.164 0.000 2.150 64 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 64 E C 2.046 178.678 176.600 0.055 0.000 0.985 64 E CA 0.833 57.277 56.400 0.073 0.000 0.814 64 E CB -0.067 29.647 29.700 0.024 0.000 0.752 64 E HN 0.361 nan 8.360 nan 0.000 0.466 65 K N -0.333 120.094 120.400 0.047 0.000 2.296 65 K HA -0.055 4.265 4.320 -0.000 0.000 0.200 65 K C 1.694 178.359 176.600 0.108 0.000 1.048 65 K CA 0.515 56.825 56.287 0.037 0.000 0.966 65 K CB 0.031 32.521 32.500 -0.017 0.000 0.754 65 K HN 0.108 nan 8.250 nan 0.000 0.466 66 F N 1.712 121.644 119.950 -0.030 0.000 2.118 66 F HA -0.149 4.378 4.527 -0.000 0.000 0.293 66 F C 2.180 177.941 175.800 -0.066 0.000 1.102 66 F CA 1.024 59.004 58.000 -0.034 0.000 1.247 66 F CB 0.248 39.239 39.000 -0.015 0.000 1.017 66 F HN -0.082 nan 8.300 nan 0.000 0.475 67 E N 0.713 120.876 120.200 -0.061 0.000 2.065 67 E HA -0.296 4.054 4.350 -0.000 0.000 0.201 67 E C 2.143 178.640 176.600 -0.172 0.000 1.016 67 E CA 1.887 58.191 56.400 -0.159 0.000 0.818 67 E CB -0.549 29.147 29.700 -0.005 0.000 0.749 67 E HN 0.468 nan 8.360 nan 0.000 0.453 68 A N 0.405 123.175 122.820 -0.082 0.000 1.972 68 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 68 A C 1.872 179.401 177.584 -0.093 0.000 1.169 68 A CA 1.487 53.483 52.037 -0.069 0.000 0.635 68 A CB -0.314 18.668 19.000 -0.030 0.000 0.810 68 A HN 0.017 nan 8.150 nan 0.000 0.446 69 K N -0.301 120.040 120.400 -0.098 0.000 2.155 69 K HA 0.086 4.405 4.320 -0.000 0.000 0.203 69 K C 1.853 178.395 176.600 -0.097 0.000 1.052 69 K CA 0.741 57.018 56.287 -0.018 0.000 0.948 69 K CB -0.549 31.983 32.500 0.053 0.000 0.728 69 K HN 0.538 nan 8.250 nan 0.000 0.448 70 L N 1.035 122.023 121.223 -0.391 0.000 2.027 70 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 70 L C 1.684 178.384 176.870 -0.282 0.000 1.074 70 L CA 1.349 55.885 54.840 -0.506 0.000 0.745 70 L CB -0.309 41.127 42.059 -1.038 0.000 0.898 70 L HN 0.181 nan 8.230 nan 0.000 0.433 71 E N -0.658 119.423 120.200 -0.198 0.000 2.512 71 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 71 E C 1.508 178.046 176.600 -0.104 0.000 1.083 71 E CA 0.114 56.476 56.400 -0.064 0.000 0.873 71 E CB 0.160 29.857 29.700 -0.004 0.000 0.897 71 E HN 0.441 nan 8.360 nan 0.000 0.514 72 E N -0.389 119.709 120.200 -0.169 0.000 2.290 72 E HA 0.007 4.357 4.350 -0.000 0.000 0.199 72 E C 0.249 176.558 176.600 -0.485 0.000 0.912 72 E CA 0.213 56.417 56.400 -0.327 0.000 0.924 72 E CB 0.470 29.921 29.700 -0.416 0.000 0.901 72 E HN 0.302 nan 8.360 nan 0.000 0.487 73 Y N 0.828 121.075 120.300 -0.088 0.000 2.720 73 Y HA 0.305 4.855 4.550 -0.000 0.000 0.277 73 Y C 0.115 175.977 175.900 -0.065 0.000 1.144 73 Y CA -0.439 57.620 58.100 -0.069 0.000 1.221 73 Y CB 0.436 38.853 38.460 -0.072 0.000 1.163 73 Y HN -0.044 nan 8.280 nan 0.000 0.537 74 N N 1.073 119.786 118.700 0.020 0.000 2.740 74 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 74 N C 1.167 176.708 175.510 0.052 0.000 1.062 74 N CA 1.248 54.320 53.050 0.037 0.000 0.704 74 N CB -1.054 37.457 38.487 0.039 0.000 0.968 74 N HN 0.863 nan 8.380 nan 0.000 0.547 75 G N -0.410 108.383 108.800 -0.010 0.000 2.184 75 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 75 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 75 G C 0.057 174.926 174.900 -0.051 0.000 0.975 75 G CA 0.414 45.490 45.100 -0.039 0.000 0.642 75 G HN 0.649 nan 8.290 nan 0.000 0.536 76 N N 0.645 119.334 118.700 -0.018 0.000 2.434 76 N HA 0.175 4.915 4.740 -0.000 0.000 0.268 76 N C 1.542 177.024 175.510 -0.046 0.000 1.256 76 N CA 0.313 53.357 53.050 -0.009 0.000 0.914 76 N CB 0.721 39.216 38.487 0.013 0.000 1.088 76 N HN 0.253 nan 8.380 nan 0.000 0.478 77 L N 5.777 126.992 121.223 -0.013 0.000 2.072 77 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 77 L C 2.144 179.049 176.870 0.058 0.000 1.079 77 L CA 1.615 56.475 54.840 0.033 0.000 0.752 77 L CB -0.159 41.950 42.059 0.083 0.000 0.906 77 L HN 0.548 nan 8.230 nan 0.000 0.436 78 K N -1.226 119.187 120.400 0.021 0.000 2.057 78 K HA -0.152 4.167 4.320 -0.000 0.000 0.207 78 K C 2.267 178.847 176.600 -0.033 0.000 1.049 78 K CA 0.923 57.214 56.287 0.006 0.000 0.931 78 K CB -0.097 32.398 32.500 -0.008 0.000 0.714 78 K HN 0.100 nan 8.250 nan 0.000 0.440 79 R N 0.462 120.908 120.500 -0.090 0.000 2.075 79 R HA 0.054 4.393 4.340 -0.000 0.000 0.226 79 R C 2.168 178.304 176.300 -0.272 0.000 1.114 79 R CA 1.320 57.279 56.100 -0.235 0.000 0.972 79 R CB -0.623 29.479 30.300 -0.329 0.000 0.869 79 R HN 0.191 nan 8.270 nan 0.000 0.437 80 A N 0.806 123.541 122.820 -0.142 0.000 1.908 80 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 80 A C 2.337 180.016 177.584 0.158 0.000 1.181 80 A CA 1.969 53.981 52.037 -0.041 0.000 0.627 80 A CB -0.664 18.212 19.000 -0.207 0.000 0.818 80 A HN 0.366 nan 8.150 nan 0.000 0.445 81 A N -0.490 122.470 122.820 0.233 0.000 1.851 81 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 81 A C 2.224 179.878 177.584 0.118 0.000 1.195 81 A CA 1.932 54.108 52.037 0.232 0.000 0.622 81 A CB -1.210 17.879 19.000 0.148 0.000 0.831 81 A HN 0.464 nan 8.150 nan 0.000 0.444 82 V N 0.445 120.379 119.914 0.034 0.000 2.317 82 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 82 V C 2.579 178.678 176.094 0.008 0.000 1.065 82 V CA 2.374 64.672 62.300 -0.002 0.000 1.049 82 V CB -0.718 31.070 31.823 -0.057 0.000 0.651 82 V HN 0.559 nan 8.190 nan 0.000 0.450 83 E N -0.602 119.587 120.200 -0.018 0.000 2.158 83 E HA -0.111 4.238 4.350 -0.000 0.000 0.191 83 E C 2.077 178.738 176.600 0.102 0.000 0.982 83 E CA 0.768 57.178 56.400 0.017 0.000 0.823 83 E CB -0.280 29.411 29.700 -0.016 0.000 0.766 83 E HN 0.516 nan 8.360 nan 0.000 0.468 84 L N 1.281 122.594 121.223 0.151 0.000 2.046 84 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 84 L C 2.258 179.275 176.870 0.245 0.000 1.077 84 L CA 2.043 57.001 54.840 0.196 0.000 0.747 84 L CB -0.621 41.593 42.059 0.259 0.000 0.896 84 L HN 0.028 nan 8.230 nan 0.000 0.432 85 A N -0.492 122.462 122.820 0.225 0.000 1.917 85 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 85 A C 2.352 180.023 177.584 0.144 0.000 1.182 85 A CA 2.193 54.348 52.037 0.197 0.000 0.633 85 A CB -0.581 18.473 19.000 0.089 0.000 0.819 85 A HN 0.550 nan 8.150 nan 0.000 0.448 86 K N -0.948 119.515 120.400 0.106 0.000 2.057 86 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 86 K C 2.145 178.808 176.600 0.105 0.000 1.049 86 K CA 1.588 57.922 56.287 0.079 0.000 0.931 86 K CB -0.103 32.430 32.500 0.056 0.000 0.714 86 K HN 0.693 nan 8.250 nan 0.000 0.440 87 E N -0.313 119.968 120.200 0.133 0.000 2.158 87 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 87 E C 1.686 178.403 176.600 0.194 0.000 0.982 87 E CA 0.354 56.832 56.400 0.129 0.000 0.823 87 E CB 0.042 29.804 29.700 0.103 0.000 0.766 87 E HN 0.334 nan 8.360 nan 0.000 0.468 88 W N 2.699 124.006 121.300 0.012 0.000 2.379 88 W HA -0.174 4.486 4.660 -0.000 0.000 0.307 88 W C 2.035 178.557 176.519 0.004 0.000 1.200 88 W CA 2.032 59.379 57.345 0.003 0.000 1.297 88 W CB -0.389 29.070 29.460 -0.002 0.000 1.140 88 W HN 0.061 nan 8.180 nan 0.000 0.507 89 R N 0.672 121.294 120.500 0.203 0.000 2.276 89 R HA -0.008 4.332 4.340 -0.000 0.000 0.203 89 R C 1.868 178.206 176.300 0.064 0.000 1.017 89 R CA 1.732 57.856 56.100 0.040 0.000 1.010 89 R CB -1.334 28.937 30.300 -0.047 0.000 0.900 89 R HN 0.086 nan 8.270 nan 0.000 0.469 90 S N -0.987 114.768 115.700 0.093 0.000 2.556 90 S HA 0.014 4.484 4.470 -0.000 0.000 0.216 90 S C 0.274 174.919 174.600 0.074 0.000 0.970 90 S CA -0.474 57.767 58.200 0.067 0.000 0.912 90 S CB -0.122 63.111 63.200 0.056 0.000 0.790 90 S HN 0.345 nan 8.310 nan 0.000 0.504 91 D N 2.019 122.485 120.400 0.109 0.000 2.348 91 D HA 0.133 4.773 4.640 -0.000 0.000 0.253 91 D C 0.848 177.200 176.300 0.087 0.000 1.161 91 D CA -0.058 53.999 54.000 0.096 0.000 0.876 91 D CB 1.260 42.128 40.800 0.114 0.000 1.160 91 D HN 0.243 nan 8.370 nan 0.000 0.459 92 K N 2.524 122.959 120.400 0.058 0.000 2.113 92 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 92 K C 1.494 178.126 176.600 0.054 0.000 1.047 92 K CA 1.380 57.695 56.287 0.047 0.000 0.928 92 K CB 0.304 32.825 32.500 0.033 0.000 0.716 92 K HN 0.343 nan 8.250 nan 0.000 0.446 93 V N 0.392 120.343 119.914 0.062 0.000 2.581 93 V HA -0.078 4.042 4.120 -0.000 0.000 0.240 93 V C 2.128 178.285 176.094 0.104 0.000 1.054 93 V CA 0.745 63.085 62.300 0.066 0.000 1.076 93 V CB -0.275 31.576 31.823 0.048 0.000 0.748 93 V HN 0.238 nan 8.190 nan 0.000 0.474 94 L N 0.878 122.182 121.223 0.135 0.000 2.191 94 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 94 L C 2.729 179.853 176.870 0.423 0.000 1.103 94 L CA 1.714 56.696 54.840 0.238 0.000 0.769 94 L CB -0.560 41.584 42.059 0.142 0.000 0.908 94 L HN 0.404 nan 8.230 nan 0.000 0.438 95 R N 0.993 121.660 120.500 0.279 0.000 2.237 95 R HA -0.123 4.217 4.340 -0.000 0.000 0.219 95 R C 1.611 177.928 176.300 0.029 0.000 1.080 95 R CA 0.954 57.124 56.100 0.118 0.000 0.995 95 R CB -0.027 30.314 30.300 0.068 0.000 0.875 95 R HN 0.313 nan 8.270 nan 0.000 0.462 96 K N 0.733 121.179 120.400 0.077 0.000 2.459 96 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 96 K C 0.410 177.045 176.600 0.059 0.000 1.030 96 K CA 0.050 56.363 56.287 0.042 0.000 1.026 96 K CB 0.113 32.640 32.500 0.045 0.000 0.809 96 K HN 0.216 nan 8.250 nan 0.000 0.504 97 L N 1.509 122.813 121.223 0.134 0.000 2.456 97 L HA -0.029 4.311 4.340 -0.000 0.000 0.272 97 L C 1.389 178.314 176.870 0.091 0.000 1.189 97 L CA 0.252 55.197 54.840 0.175 0.000 0.846 97 L CB 0.545 42.840 42.059 0.393 0.000 1.111 97 L HN 0.154 nan 8.230 nan 0.000 0.475 98 E N 1.728 121.965 120.200 0.061 0.000 2.318 98 E HA 0.069 4.418 4.350 -0.000 0.000 0.193 98 E C 0.424 177.036 176.600 0.020 0.000 0.998 98 E CA 0.027 56.431 56.400 0.007 0.000 0.859 98 E CB 0.348 30.034 29.700 -0.024 0.000 0.812 98 E HN 0.732 nan 8.360 nan 0.000 0.492 99 A N 1.253 124.115 122.820 0.070 0.000 2.388 99 A HA 0.381 4.701 4.320 -0.000 0.000 0.257 99 A C 0.029 177.750 177.584 0.227 0.000 1.095 99 A CA 0.004 52.037 52.037 -0.007 0.000 0.791 99 A CB 0.303 19.117 19.000 -0.311 0.000 1.029 99 A HN 0.051 nan 8.150 nan 0.000 0.489 100 M N 1.336 121.027 119.600 0.151 0.000 2.811 100 M HA 0.542 5.022 4.480 -0.000 0.000 0.303 100 M C -0.576 175.980 176.300 0.426 0.000 1.227 100 M CA -0.489 54.974 55.300 0.271 0.000 0.874 100 M CB 1.624 34.273 32.600 0.081 0.000 1.681 100 M HN 0.612 nan 8.290 nan 0.000 0.500 101 L N 1.554 123.038 121.223 0.434 0.000 2.362 101 L HA 0.654 4.994 4.340 -0.000 0.000 0.271 101 L C -1.693 175.289 176.870 0.186 0.000 1.002 101 L CA -0.740 54.341 54.840 0.401 0.000 0.818 101 L CB 1.902 44.169 42.059 0.347 0.000 1.298 101 L HN 0.662 nan 8.230 nan 0.000 0.420 102 I N 4.835 125.487 120.570 0.136 0.000 2.436 102 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 102 I C -0.427 175.686 176.117 -0.006 0.000 1.010 102 I CA -0.806 60.520 61.300 0.043 0.000 1.098 102 I CB 2.019 40.036 38.000 0.028 0.000 1.266 102 I HN 0.283 nan 8.210 nan 0.000 0.434 103 V N 4.901 124.777 119.914 -0.063 0.000 2.628 103 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 103 V C -0.388 175.707 176.094 0.002 0.000 1.045 103 V CA -0.674 61.580 62.300 -0.076 0.000 0.905 103 V CB 1.740 33.425 31.823 -0.231 0.000 0.997 103 V HN 0.847 nan 8.190 nan 0.000 0.436 104 M N 3.092 122.713 119.600 0.036 0.000 2.371 104 M HA 0.725 5.205 4.480 -0.000 0.000 0.287 104 M C -1.572 174.772 176.300 0.074 0.000 1.149 104 M CA -0.500 54.828 55.300 0.047 0.000 0.929 104 M CB 2.481 35.094 32.600 0.022 0.000 1.683 104 M HN 0.852 nan 8.290 nan 0.000 0.470 105 N N 1.334 120.081 118.700 0.077 0.000 2.989 105 N HA 0.294 5.033 4.740 -0.000 0.000 0.338 105 N C 0.134 175.679 175.510 0.060 0.000 1.369 105 N CA -0.527 52.573 53.050 0.083 0.000 0.794 105 N CB 0.426 38.978 38.487 0.107 0.000 1.359 105 N HN 0.917 nan 8.380 nan 0.000 0.609 106 Q N -1.065 118.769 119.800 0.057 0.000 2.170 106 Q HA -0.113 4.226 4.340 -0.000 0.000 0.203 106 Q C -0.051 175.970 176.000 0.035 0.000 0.976 106 Q CA 1.662 57.490 55.803 0.042 0.000 0.858 106 Q CB 0.022 28.783 28.738 0.038 0.000 0.907 106 Q HN 0.544 nan 8.270 nan 0.000 0.433 107 D N -0.879 119.544 120.400 0.037 0.000 2.323 107 D HA 0.019 4.659 4.640 -0.000 0.000 0.218 107 D C 0.629 176.945 176.300 0.027 0.000 0.973 107 D CA 0.702 54.720 54.000 0.030 0.000 0.890 107 D CB 0.697 41.515 40.800 0.031 0.000 1.011 107 D HN 0.090 nan 8.370 nan 0.000 0.499 108 T N -0.186 114.387 114.554 0.031 0.000 2.868 108 T HA 0.528 4.878 4.350 -0.000 0.000 0.306 108 T C -1.979 172.737 174.700 0.025 0.000 1.224 108 T CA -0.707 61.408 62.100 0.025 0.000 1.012 108 T CB 1.547 70.430 68.868 0.025 0.000 1.221 108 T HN -0.109 nan 8.240 nan 0.000 0.499 109 L N 4.179 125.408 121.223 0.011 0.000 2.406 109 L HA 0.701 5.041 4.340 -0.000 0.000 0.272 109 L C -1.954 174.912 176.870 -0.007 0.000 0.980 109 L CA -0.889 53.949 54.840 -0.003 0.000 0.831 109 L CB 1.441 43.486 42.059 -0.023 0.000 1.253 109 L HN 0.552 nan 8.230 nan 0.000 0.406 110 L N 4.801 126.021 121.223 -0.005 0.000 2.422 110 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 110 L C -0.688 176.176 176.870 -0.011 0.000 0.984 110 L CA -0.430 54.407 54.840 -0.005 0.000 0.819 110 L CB 1.943 44.009 42.059 0.012 0.000 1.330 110 L HN 0.434 nan 8.230 nan 0.000 0.410 111 L N 3.763 124.981 121.223 -0.008 0.000 2.289 111 L HA 0.738 5.078 4.340 -0.000 0.000 0.285 111 L C -0.769 176.110 176.870 0.016 0.000 1.049 111 L CA -0.136 54.707 54.840 0.005 0.000 0.804 111 L CB 1.488 43.541 42.059 -0.010 0.000 1.195 111 L HN 0.325 nan 8.230 nan 0.000 0.428 112 V N 4.043 123.992 119.914 0.058 0.000 2.604 112 V HA 0.739 4.859 4.120 -0.000 0.000 0.305 112 V C -0.107 176.000 176.094 0.020 0.000 1.043 112 V CA -0.397 61.953 62.300 0.083 0.000 0.888 112 V CB 1.703 33.638 31.823 0.187 0.000 0.995 112 V HN 0.929 nan 8.190 nan 0.000 0.429 113 S N 2.291 117.854 115.700 -0.229 0.000 2.607 113 S HA 0.627 5.097 4.470 -0.000 0.000 0.303 113 S C 1.008 174.874 174.600 -1.224 0.000 1.086 113 S CA 0.031 57.861 58.200 -0.616 0.000 0.995 113 S CB 1.837 64.821 63.200 -0.359 0.000 1.084 113 S HN 1.073 nan 8.310 nan 0.000 0.507 114 G N 0.289 107.951 108.800 -1.896 0.000 2.776 114 G HA2 0.032 3.992 3.960 -0.000 0.000 0.209 114 G HA3 0.032 3.992 3.960 -0.000 0.000 0.209 114 G C 0.952 175.428 174.900 -0.707 0.000 1.145 114 G CA 0.813 44.785 45.100 -1.879 0.000 0.791 114 G HN 1.024 nan 8.290 nan 0.000 0.530 115 T N -3.167 111.107 114.554 -0.467 0.000 3.144 115 T HA 0.406 4.756 4.350 -0.000 0.000 0.249 115 T C 1.655 176.241 174.700 -0.190 0.000 1.089 115 T CA 0.715 62.666 62.100 -0.249 0.000 0.989 115 T CB 0.259 69.021 68.868 -0.176 0.000 0.992 115 T HN 1.103 nan 8.240 nan 0.000 0.540 116 G N 1.379 110.043 108.800 -0.228 0.000 2.132 116 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.234 116 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.234 116 G C -0.300 174.546 174.900 -0.089 0.000 0.989 116 G CA -0.369 44.661 45.100 -0.116 0.000 0.676 116 G HN 0.584 nan 8.290 nan 0.000 0.522 117 E N -0.174 119.955 120.200 -0.118 0.000 2.331 117 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 117 E C -0.084 176.487 176.600 -0.049 0.000 1.036 117 E CA -0.337 56.016 56.400 -0.078 0.000 0.864 117 E CB 2.319 31.968 29.700 -0.086 0.000 1.035 117 E HN 0.222 nan 8.360 nan 0.000 0.408 118 V N 4.583 124.480 119.914 -0.027 0.000 2.443 118 V HA 0.416 4.536 4.120 -0.000 0.000 0.293 118 V C -0.174 175.911 176.094 -0.015 0.000 1.021 118 V CA -0.552 61.742 62.300 -0.010 0.000 0.848 118 V CB 1.067 32.891 31.823 0.002 0.000 0.998 118 V HN 0.511 nan 8.190 nan 0.000 0.424 119 I N 3.782 124.343 120.570 -0.015 0.000 2.466 119 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 119 I C -0.303 175.804 176.117 -0.016 0.000 1.026 119 I CA -0.298 60.990 61.300 -0.019 0.000 1.078 119 I CB 2.270 40.255 38.000 -0.026 0.000 1.249 119 I HN 0.661 nan 8.210 nan 0.000 0.429 120 E N 8.493 128.684 120.200 -0.015 0.000 2.155 120 E HA 0.463 4.813 4.350 -0.000 0.000 0.264 120 E C -2.440 174.150 176.600 -0.018 0.000 0.886 120 E CA -1.904 54.488 56.400 -0.014 0.000 0.752 120 E CB 1.506 31.202 29.700 -0.007 0.000 1.133 120 E HN 0.260 nan 8.360 nan 0.000 0.414 121 P HA 0.100 nan 4.420 nan 0.000 0.272 121 P C -0.407 176.882 177.300 -0.017 0.000 1.240 121 P CA -0.129 62.955 63.100 -0.026 0.000 0.791 121 P CB 0.910 32.585 31.700 -0.041 0.000 0.978 122 D N -0.233 120.158 120.400 -0.015 0.000 2.350 122 D HA -0.044 4.596 4.640 -0.000 0.000 0.213 122 D C 0.561 176.858 176.300 -0.006 0.000 1.031 122 D CA 0.778 54.773 54.000 -0.008 0.000 0.861 122 D CB 0.135 40.931 40.800 -0.007 0.000 0.926 122 D HN 0.533 nan 8.370 nan 0.000 0.520 123 D N -1.314 119.080 120.400 -0.010 0.000 2.563 123 D HA 0.138 4.778 4.640 -0.000 0.000 0.237 123 D C 1.322 177.620 176.300 -0.004 0.000 1.282 123 D CA -0.148 53.849 54.000 -0.005 0.000 0.816 123 D CB 0.011 40.806 40.800 -0.008 0.000 1.066 123 D HN 0.055 nan 8.370 nan 0.000 0.501 124 G N 0.850 109.644 108.800 -0.011 0.000 2.168 124 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 124 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 124 G C 0.023 174.883 174.900 -0.067 0.000 0.997 124 G CA 0.561 45.651 45.100 -0.016 0.000 0.708 124 G HN 0.488 nan 8.290 nan 0.000 0.520 125 I N -0.016 120.495 120.570 -0.099 0.000 2.499 125 I HA 0.591 4.761 4.170 -0.000 0.000 0.288 125 I C 0.067 176.062 176.117 -0.204 0.000 1.048 125 I CA -0.920 60.253 61.300 -0.212 0.000 1.062 125 I CB 1.875 39.784 38.000 -0.152 0.000 1.238 125 I HN -0.058 nan 8.210 nan 0.000 0.426 126 L N 5.337 126.378 121.223 -0.303 0.000 2.354 126 L HA 0.948 5.288 4.340 -0.000 0.000 0.264 126 L C -0.540 176.171 176.870 -0.265 0.000 1.008 126 L CA -0.707 54.007 54.840 -0.211 0.000 0.819 126 L CB 2.247 44.225 42.059 -0.135 0.000 1.339 126 L HN 0.695 nan 8.230 nan 0.000 0.420 127 A N 2.982 125.740 122.820 -0.103 0.000 2.488 127 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 127 A C -1.103 176.491 177.584 0.017 0.000 1.045 127 A CA -0.413 51.624 52.037 0.002 0.000 0.703 127 A CB 1.570 20.644 19.000 0.123 0.000 1.271 127 A HN 0.696 nan 8.150 nan 0.000 0.400 128 I N -0.838 119.754 120.570 0.037 0.000 3.239 128 I HA 0.999 5.169 4.170 -0.000 0.000 0.314 128 I C 0.443 176.579 176.117 0.030 0.000 1.126 128 I CA -0.481 60.831 61.300 0.021 0.000 0.973 128 I CB 2.069 40.078 38.000 0.015 0.000 1.252 128 I HN 2.028 nan 8.210 nan 0.000 0.463 129 G N 1.615 110.420 108.800 0.009 0.000 2.610 129 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.304 129 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.304 129 G C 0.154 175.079 174.900 0.042 0.000 1.309 129 G CA -0.087 45.022 45.100 0.015 0.000 0.906 129 G HN 0.850 nan 8.290 nan 0.000 0.521 130 S N -0.207 115.535 115.700 0.071 0.000 2.370 130 S HA 0.003 4.473 4.470 -0.000 0.000 0.226 130 S C 2.311 177.013 174.600 0.170 0.000 1.033 130 S CA 2.342 60.608 58.200 0.110 0.000 1.011 130 S CB -0.325 62.956 63.200 0.136 0.000 0.852 130 S HN 1.835 nan 8.310 nan 0.000 0.457 131 G N 0.253 109.163 108.800 0.184 0.000 3.088 131 G HA2 0.351 4.311 3.960 -0.000 0.000 0.217 131 G HA3 0.351 4.311 3.960 -0.000 0.000 0.217 131 G C 1.157 176.149 174.900 0.153 0.000 1.159 131 G CA 0.357 45.614 45.100 0.262 0.000 0.760 131 G HN 0.516 nan 8.290 nan 0.000 0.550 132 G N 1.473 110.315 108.800 0.071 0.000 2.475 132 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.220 132 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.220 132 G C 1.650 176.544 174.900 -0.010 0.000 1.125 132 G CA 0.905 46.036 45.100 0.053 0.000 0.755 132 G HN 0.392 nan 8.290 nan 0.000 0.565 133 N N -0.176 118.420 118.700 -0.174 0.000 2.300 133 N HA -0.022 4.717 4.740 -0.000 0.000 0.179 133 N C 1.841 177.163 175.510 -0.312 0.000 1.016 133 N CA 0.722 53.601 53.050 -0.285 0.000 0.876 133 N CB -0.331 37.888 38.487 -0.447 0.000 0.979 133 N HN 0.542 nan 8.380 nan 0.000 0.432 134 Y N 1.126 121.459 120.300 0.056 0.000 2.200 134 Y HA 0.002 4.552 4.550 -0.000 0.000 0.290 134 Y C 2.501 178.425 175.900 0.041 0.000 1.137 134 Y CA 0.876 59.001 58.100 0.040 0.000 1.163 134 Y CB -0.409 38.068 38.460 0.028 0.000 0.988 134 Y HN 0.002 nan 8.280 nan 0.000 0.518 135 A N 0.164 123.086 122.820 0.169 0.000 1.933 135 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 135 A C 2.141 179.849 177.584 0.206 0.000 1.175 135 A CA 1.607 53.714 52.037 0.116 0.000 0.628 135 A CB -0.959 18.143 19.000 0.169 0.000 0.814 135 A HN 0.435 nan 8.150 nan 0.000 0.444 136 L N -0.272 121.079 121.223 0.213 0.000 2.046 136 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 136 L C 2.683 179.644 176.870 0.152 0.000 1.077 136 L CA 2.160 57.126 54.840 0.210 0.000 0.747 136 L CB -0.865 41.243 42.059 0.081 0.000 0.896 136 L HN 0.344 nan 8.230 nan 0.000 0.432 137 A N -0.628 122.250 122.820 0.096 0.000 1.902 137 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 137 A C 2.441 180.077 177.584 0.088 0.000 1.181 137 A CA 1.851 53.941 52.037 0.088 0.000 0.623 137 A CB -1.152 17.903 19.000 0.093 0.000 0.818 137 A HN 0.558 nan 8.150 nan 0.000 0.443 138 A N -0.532 122.330 122.820 0.071 0.000 1.877 138 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 138 A C 2.431 180.018 177.584 0.006 0.000 1.186 138 A CA 1.930 53.979 52.037 0.019 0.000 0.620 138 A CB -1.414 17.567 19.000 -0.032 0.000 0.822 138 A HN 0.742 nan 8.150 nan 0.000 0.443 139 G N -0.995 107.813 108.800 0.012 0.000 2.422 139 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.218 139 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.218 139 G C 1.747 176.737 174.900 0.150 0.000 1.140 139 G CA 0.714 45.865 45.100 0.085 0.000 0.775 139 G HN 0.496 nan 8.290 nan 0.000 0.545 140 R N 0.337 120.924 120.500 0.145 0.000 2.092 140 R HA 0.043 4.382 4.340 -0.000 0.000 0.231 140 R C 2.976 179.314 176.300 0.064 0.000 1.119 140 R CA 1.042 57.194 56.100 0.087 0.000 0.970 140 R CB -0.312 30.033 30.300 0.074 0.000 0.864 140 R HN 0.356 nan 8.270 nan 0.000 0.440 141 A N 1.025 123.901 122.820 0.095 0.000 1.969 141 A HA -0.082 4.237 4.320 -0.000 0.000 0.218 141 A C 2.138 179.810 177.584 0.146 0.000 1.169 141 A CA 0.991 53.125 52.037 0.162 0.000 0.635 141 A CB -0.313 18.768 19.000 0.134 0.000 0.810 141 A HN 0.158 nan 8.150 nan 0.000 0.445 142 L N -1.058 120.200 121.223 0.059 0.000 2.095 142 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 142 L C 2.584 179.440 176.870 -0.022 0.000 1.080 142 L CA 1.566 56.421 54.840 0.025 0.000 0.759 142 L CB -0.364 41.687 42.059 -0.014 0.000 0.914 142 L HN 0.429 nan 8.230 nan 0.000 0.439 143 K N 0.711 121.074 120.400 -0.062 0.000 2.097 143 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 143 K C 2.232 178.764 176.600 -0.113 0.000 1.049 143 K CA 1.458 57.650 56.287 -0.159 0.000 0.933 143 K CB 0.114 32.517 32.500 -0.160 0.000 0.717 143 K HN 0.085 nan 8.250 nan 0.000 0.442 144 K N -0.731 119.592 120.400 -0.129 0.000 2.098 144 K HA -0.081 4.238 4.320 -0.000 0.000 0.203 144 K C 1.565 177.967 176.600 -0.330 0.000 1.051 144 K CA 0.992 57.123 56.287 -0.260 0.000 0.957 144 K CB 0.117 32.364 32.500 -0.422 0.000 0.738 144 K HN 0.336 nan 8.250 nan 0.000 0.447 145 H N -1.621 117.454 119.070 0.008 0.000 2.592 145 H HA 0.228 4.784 4.556 -0.000 0.000 0.265 145 H C 0.449 175.784 175.328 0.013 0.000 0.955 145 H CA 0.806 56.861 56.048 0.011 0.000 1.175 145 H CB 1.167 30.934 29.762 0.009 0.000 1.433 145 H HN 0.231 nan 8.280 nan 0.000 0.537 146 A N 0.387 123.260 122.820 0.089 0.000 2.592 146 A HA 0.362 4.682 4.320 -0.000 0.000 0.290 146 A C 2.077 179.692 177.584 0.052 0.000 0.998 146 A CA 0.350 52.426 52.037 0.065 0.000 0.983 146 A CB -0.136 18.898 19.000 0.057 0.000 1.240 146 A HN 0.297 nan 8.150 nan 0.000 0.535 147 G N -0.035 108.791 108.800 0.042 0.000 2.448 147 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 147 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 147 G C 1.138 176.177 174.900 0.232 0.000 1.127 147 G CA 0.967 46.120 45.100 0.087 0.000 0.766 147 G HN 0.412 nan 8.290 nan 0.000 0.552 148 E N 0.978 121.256 120.200 0.131 0.000 2.204 148 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 148 E C 2.673 179.327 176.600 0.090 0.000 0.989 148 E CA 1.249 57.710 56.400 0.101 0.000 0.824 148 E CB -0.045 29.693 29.700 0.063 0.000 0.756 148 E HN 0.585 nan 8.360 nan 0.000 0.477 149 S N -0.933 114.819 115.700 0.088 0.000 2.524 149 S HA 0.246 4.716 4.470 -0.000 0.000 0.215 149 S C 0.965 175.611 174.600 0.077 0.000 0.986 149 S CA -0.162 58.078 58.200 0.067 0.000 0.911 149 S CB 0.306 63.535 63.200 0.049 0.000 0.805 149 S HN -0.012 nan 8.310 nan 0.000 0.501 150 M N 2.439 122.107 119.600 0.113 0.000 2.383 150 M HA 0.468 4.948 4.480 -0.000 0.000 0.325 150 M C -0.165 176.259 176.300 0.208 0.000 1.092 150 M CA -0.575 54.794 55.300 0.115 0.000 0.961 150 M CB 2.318 34.958 32.600 0.067 0.000 1.672 150 M HN 0.219 nan 8.290 nan 0.000 0.438 151 S N 1.422 117.220 115.700 0.163 0.000 2.655 151 S HA 0.567 5.037 4.470 -0.000 0.000 0.265 151 S C 1.106 175.860 174.600 0.257 0.000 1.240 151 S CA -0.232 58.089 58.200 0.202 0.000 0.986 151 S CB 1.230 64.493 63.200 0.105 0.000 0.985 151 S HN 0.779 nan 8.310 nan 0.000 0.562 152 A N 1.477 124.454 122.820 0.263 0.000 1.908 152 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 152 A C 2.439 180.124 177.584 0.169 0.000 1.181 152 A CA 2.216 54.395 52.037 0.237 0.000 0.627 152 A CB -1.779 17.338 19.000 0.195 0.000 0.818 152 A HN 1.249 nan 8.150 nan 0.000 0.445 153 S N -0.162 115.614 115.700 0.127 0.000 2.383 153 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 153 S C 1.686 176.333 174.600 0.078 0.000 1.026 153 S CA 1.370 59.631 58.200 0.100 0.000 0.981 153 S CB -0.492 62.754 63.200 0.076 0.000 0.818 153 S HN 0.658 nan 8.310 nan 0.000 0.472 154 E N 1.182 121.426 120.200 0.073 0.000 2.085 154 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 154 E C 1.968 178.577 176.600 0.016 0.000 0.994 154 E CA 1.489 57.915 56.400 0.043 0.000 0.801 154 E CB -0.372 29.357 29.700 0.049 0.000 0.743 154 E HN 0.595 nan 8.360 nan 0.000 0.453 155 I N 0.638 121.228 120.570 0.033 0.000 2.252 155 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 155 I C 2.489 178.557 176.117 -0.081 0.000 1.102 155 I CA 0.807 62.099 61.300 -0.014 0.000 1.385 155 I CB -0.291 37.726 38.000 0.027 0.000 1.064 155 I HN 0.100 nan 8.210 nan 0.000 0.414 156 A N 1.091 123.953 122.820 0.069 0.000 1.908 156 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 156 A C 2.396 179.928 177.584 -0.087 0.000 1.181 156 A CA 2.206 54.299 52.037 0.094 0.000 0.627 156 A CB -0.652 18.497 19.000 0.249 0.000 0.818 156 A HN 0.409 nan 8.150 nan 0.000 0.445 157 R N -0.417 120.062 120.500 -0.035 0.000 2.073 157 R HA 0.054 4.394 4.340 -0.000 0.000 0.229 157 R C 2.204 178.448 176.300 -0.093 0.000 1.120 157 R CA 1.554 57.630 56.100 -0.040 0.000 0.967 157 R CB -0.515 29.784 30.300 -0.003 0.000 0.862 157 R HN 0.350 nan 8.270 nan 0.000 0.436 158 A N 0.719 123.474 122.820 -0.108 0.000 1.933 158 A HA -0.039 4.280 4.320 -0.000 0.000 0.218 158 A C 2.376 179.851 177.584 -0.181 0.000 1.175 158 A CA 1.566 53.535 52.037 -0.114 0.000 0.628 158 A CB -0.833 18.115 19.000 -0.086 0.000 0.814 158 A HN 0.561 nan 8.150 nan 0.000 0.444 159 A N -0.493 122.118 122.820 -0.349 0.000 1.873 159 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 159 A C 2.078 179.485 177.584 -0.295 0.000 1.186 159 A CA 1.473 53.227 52.037 -0.471 0.000 0.616 159 A CB -0.509 17.746 19.000 -1.241 0.000 0.823 159 A HN 0.389 nan 8.150 nan 0.000 0.442 160 L N -0.037 121.032 121.223 -0.257 0.000 2.083 160 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 160 L C 2.375 179.214 176.870 -0.052 0.000 1.083 160 L CA 2.077 56.861 54.840 -0.093 0.000 0.752 160 L CB -1.303 40.735 42.059 -0.034 0.000 0.899 160 L HN 0.548 nan 8.230 nan 0.000 0.433 161 E N -1.072 119.088 120.200 -0.066 0.000 2.051 161 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 161 E C 1.943 178.519 176.600 -0.040 0.000 0.991 161 E CA 1.908 58.283 56.400 -0.042 0.000 0.799 161 E CB 0.023 29.697 29.700 -0.042 0.000 0.748 161 E HN 0.455 nan 8.360 nan 0.000 0.449 162 T N 0.849 115.372 114.554 -0.052 0.000 2.746 162 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 162 T C 1.978 176.668 174.700 -0.018 0.000 1.039 162 T CA 1.252 63.331 62.100 -0.036 0.000 1.142 162 T CB -0.277 68.570 68.868 -0.035 0.000 0.866 162 T HN 0.252 nan 8.240 nan 0.000 0.444 163 A N 1.327 124.151 122.820 0.006 0.000 1.940 163 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 163 A C 2.605 180.204 177.584 0.024 0.000 1.176 163 A CA 1.876 53.950 52.037 0.062 0.000 0.631 163 A CB -1.280 17.782 19.000 0.102 0.000 0.814 163 A HN 0.527 nan 8.150 nan 0.000 0.446 164 G N -0.880 107.924 108.800 0.007 0.000 2.403 164 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 164 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 164 G C 1.433 176.314 174.900 -0.032 0.000 1.154 164 G CA 0.918 46.017 45.100 -0.001 0.000 0.784 164 G HN 0.652 nan 8.290 nan 0.000 0.538 165 E N 0.223 120.399 120.200 -0.041 0.000 2.204 165 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 165 E C 2.291 178.838 176.600 -0.088 0.000 0.989 165 E CA 1.109 57.475 56.400 -0.056 0.000 0.824 165 E CB -0.093 29.579 29.700 -0.047 0.000 0.756 165 E HN 0.682 nan 8.360 nan 0.000 0.477 166 I N -2.539 117.959 120.570 -0.120 0.000 4.139 166 I HA 0.248 4.417 4.170 -0.000 0.000 0.320 166 I C 0.547 176.502 176.117 -0.269 0.000 1.290 166 I CA -0.507 60.672 61.300 -0.201 0.000 1.253 166 I CB 0.817 38.664 38.000 -0.254 0.000 1.122 166 I HN -0.051 nan 8.210 nan 0.000 0.421 167 C N 2.654 121.828 119.300 -0.209 0.000 2.285 167 C HA 0.454 4.914 4.460 -0.000 0.000 0.335 167 C C 2.115 177.024 174.990 -0.134 0.000 1.267 167 C CA -0.360 58.560 59.018 -0.163 0.000 1.762 167 C CB 0.530 28.281 27.740 0.019 0.000 2.365 167 C HN 0.449 nan 8.230 nan 0.000 0.527 168 V N 3.740 123.511 119.914 -0.238 0.000 2.867 168 V HA -0.108 4.012 4.120 -0.000 0.000 0.260 168 V C 1.198 177.053 176.094 -0.399 0.000 1.099 168 V CA 1.534 63.617 62.300 -0.362 0.000 1.122 168 V CB -1.362 30.147 31.823 -0.524 0.000 0.708 168 V HN 0.964 nan 8.190 nan 0.000 0.490 169 Y N 0.530 120.791 120.300 -0.066 0.000 2.457 169 Y HA 0.339 4.889 4.550 -0.000 0.000 0.263 169 Y C 0.927 176.817 175.900 -0.017 0.000 1.164 169 Y CA 0.108 58.157 58.100 -0.086 0.000 1.274 169 Y CB 0.495 38.869 38.460 -0.143 0.000 1.097 169 Y HN 0.227 nan 8.280 nan 0.000 0.523 170 T N 1.607 116.221 114.554 0.099 0.000 2.841 170 T HA 0.236 4.585 4.350 -0.000 0.000 0.285 170 T C -0.431 174.298 174.700 0.049 0.000 0.991 170 T CA -0.987 61.165 62.100 0.087 0.000 0.966 170 T CB 1.093 70.019 68.868 0.097 0.000 0.962 170 T HN 0.223 nan 8.240 nan 0.000 0.438 171 N N 1.237 119.973 118.700 0.061 0.000 2.776 171 N HA 0.333 5.073 4.740 -0.000 0.000 0.319 171 N C 0.060 175.596 175.510 0.044 0.000 1.316 171 N CA -0.853 52.229 53.050 0.054 0.000 0.890 171 N CB 0.459 38.999 38.487 0.089 0.000 1.165 171 N HN 0.498 nan 8.380 nan 0.000 0.596 172 D N -2.178 118.244 120.400 0.038 0.000 2.368 172 D HA 0.003 4.642 4.640 -0.000 0.000 0.218 172 D C -0.482 175.836 176.300 0.030 0.000 1.112 172 D CA 0.051 54.065 54.000 0.024 0.000 0.834 172 D CB -0.200 40.605 40.800 0.009 0.000 0.953 172 D HN 0.324 nan 8.370 nan 0.000 0.505 173 Q N 1.095 120.923 119.800 0.048 0.000 2.835 173 Q HA 0.336 4.675 4.340 -0.000 0.000 0.235 173 Q C -0.058 175.973 176.000 0.052 0.000 1.313 173 Q CA -0.177 55.657 55.803 0.051 0.000 1.053 173 Q CB 0.685 29.466 28.738 0.072 0.000 1.443 173 Q HN 0.405 nan 8.270 nan 0.000 0.576 174 I N 1.497 122.093 120.570 0.042 0.000 2.440 174 I HA 0.333 4.503 4.170 -0.000 0.000 0.294 174 I C 0.226 176.372 176.117 0.049 0.000 0.995 174 I CA -0.480 60.847 61.300 0.045 0.000 1.306 174 I CB 1.109 39.129 38.000 0.033 0.000 1.407 174 I HN 0.291 nan 8.210 nan 0.000 0.501 175 I N 6.533 127.138 120.570 0.058 0.000 2.465 175 I HA 0.447 4.616 4.170 -0.000 0.000 0.291 175 I C -1.164 174.993 176.117 0.068 0.000 1.014 175 I CA -0.664 60.672 61.300 0.061 0.000 1.093 175 I CB 2.085 40.125 38.000 0.067 0.000 1.267 175 I HN 0.402 nan 8.210 nan 0.000 0.431 176 L N 6.686 127.946 121.223 0.063 0.000 2.408 176 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 176 L C -1.293 175.615 176.870 0.064 0.000 0.986 176 L CA -0.166 54.716 54.840 0.070 0.000 0.820 176 L CB 1.727 43.825 42.059 0.064 0.000 1.303 176 L HN 0.421 nan 8.230 nan 0.000 0.411 177 E N 3.207 123.449 120.200 0.069 0.000 2.288 177 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 177 E C -1.460 175.176 176.600 0.059 0.000 0.885 177 E CA -0.595 55.840 56.400 0.058 0.000 0.767 177 E CB 2.294 32.026 29.700 0.054 0.000 1.220 177 E HN 0.632 nan 8.360 nan 0.000 0.427 178 E N 0.836 121.066 120.200 0.050 0.000 2.343 178 E HA 0.428 4.778 4.350 -0.000 0.000 0.270 178 E C -0.729 175.895 176.600 0.040 0.000 0.895 178 E CA -1.060 55.369 56.400 0.049 0.000 0.767 178 E CB 1.887 31.616 29.700 0.048 0.000 1.248 178 E HN 0.031 nan 8.360 nan 0.000 0.440 179 L N 2.398 123.644 121.223 0.040 0.000 2.371 179 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 179 L C 0.187 177.073 176.870 0.027 0.000 1.124 179 L CA 0.628 55.488 54.840 0.033 0.000 0.816 179 L CB -0.467 41.614 42.059 0.038 0.000 1.129 179 L HN 0.664 nan 8.230 nan 0.000 0.448 180 E N 0.000 120.212 120.200 0.019 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.408 56.400 0.013 0.000 0.976 180 E CB 0.000 29.708 29.700 0.013 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440