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 3ndy_1_B DATA FIRST_RESID 4 DATA SEQUENCE STAFTGVRDV PAQQIVNEMK VGWNLGNTMD AIGGETNWGN PMTTHAMINK DATA SEQUENCE IKEAGFNTLR LPVTWDGHMG AAPEYTIDQT WMKRVEEIAN YAFDNDMYVI DATA SEQUENCE INLHHENEWL KPFYANEAQV KAQLTKVWTQ IANNFKKYGD HLIFETMNEP DATA SEQUENCE RPVGASLQWT GGSYENREVV NRYNLTAVNA IRATGGNNAT RYIMVPTLAA DATA SEQUENCE SAMSTTINDL VIPNNDSKVI VSLHMYSPYF FAMDINGTSS WGSDYDKSSL DATA SEQUENCE DSEFDAVYNK FVKNGRAVVI GEMGSINKNN TAARVTHAEY YAKSAKARGL DATA SEQUENCE TPIWWDNGYS VAGKAETFGI FNRSNLTWDA PEVMKAFIKG IGGSS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.528 174.600 -0.120 0.000 1.055 4 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 4 S CB 0.000 63.207 63.200 0.011 0.000 0.593 5 T N 1.467 115.923 114.554 -0.164 0.000 3.188 5 T HA 0.422 4.771 4.350 -0.001 0.000 0.250 5 T C 1.762 176.132 174.700 -0.549 0.000 1.077 5 T CA 0.526 62.382 62.100 -0.407 0.000 0.967 5 T CB 0.117 68.611 68.868 -0.625 0.000 1.006 5 T HN 0.867 nan 8.240 nan 0.000 0.552 6 A N 1.860 124.288 122.820 -0.654 0.000 1.865 6 A HA 0.172 4.491 4.320 -0.001 0.000 0.217 6 A C 1.044 177.937 177.584 -1.152 0.000 1.191 6 A CA 0.803 52.053 52.037 -1.311 0.000 0.623 6 A CB -0.670 17.423 19.000 -1.511 0.000 0.826 6 A HN 0.634 nan 8.150 nan 0.000 0.444 7 F N -0.046 119.709 119.950 -0.324 0.000 2.739 7 F HA 0.211 4.737 4.527 -0.001 0.000 0.345 7 F C 1.318 177.016 175.800 -0.170 0.000 1.373 7 F CA 0.150 57.992 58.000 -0.264 0.000 1.160 7 F CB 0.469 39.311 39.000 -0.264 0.000 1.137 7 F HN 0.149 nan 8.300 nan 0.000 0.524 8 T N -2.244 112.270 114.554 -0.067 0.000 3.144 8 T HA 0.506 4.856 4.350 -0.001 0.000 0.249 8 T C 1.077 175.786 174.700 0.015 0.000 1.089 8 T CA 0.255 62.328 62.100 -0.044 0.000 0.989 8 T CB -0.170 68.626 68.868 -0.121 0.000 0.992 8 T HN 0.607 nan 8.240 nan 0.000 0.540 9 G N 0.721 109.542 108.800 0.036 0.000 2.796 9 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.226 9 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.226 9 G C -0.794 174.154 174.900 0.079 0.000 1.381 9 G CA -0.516 44.615 45.100 0.052 0.000 0.867 9 G HN 0.827 nan 8.290 nan 0.000 0.552 10 V N 1.268 121.229 119.914 0.078 0.000 2.487 10 V HA 0.604 4.723 4.120 -0.001 0.000 0.298 10 V C 0.745 176.902 176.094 0.105 0.000 1.028 10 V CA -0.696 61.667 62.300 0.105 0.000 0.860 10 V CB 1.584 33.444 31.823 0.061 0.000 0.991 10 V HN 0.880 nan 8.190 nan 0.000 0.427 11 R N 2.141 122.739 120.500 0.163 0.000 2.546 11 R HA 0.412 4.752 4.340 -0.001 0.000 0.266 11 R C -0.519 175.872 176.300 0.152 0.000 1.086 11 R CA -0.662 55.525 56.100 0.145 0.000 1.160 11 R CB 0.734 31.125 30.300 0.152 0.000 1.138 11 R HN 0.580 nan 8.270 nan 0.000 0.567 12 D N 1.431 121.897 120.400 0.111 0.000 2.895 12 D HA 0.079 4.718 4.640 -0.001 0.000 0.258 12 D C -0.054 176.324 176.300 0.129 0.000 1.311 12 D CA 0.060 54.117 54.000 0.095 0.000 0.843 12 D CB 0.334 41.160 40.800 0.045 0.000 1.055 12 D HN 0.240 nan 8.370 nan 0.000 0.486 13 V N -1.829 118.200 119.914 0.193 0.000 3.083 13 V HA 0.521 4.640 4.120 -0.001 0.000 0.306 13 V C -2.377 173.813 176.094 0.159 0.000 1.077 13 V CA -1.918 60.462 62.300 0.133 0.000 1.073 13 V CB 0.402 32.269 31.823 0.073 0.000 1.081 13 V HN -0.145 nan 8.190 nan 0.000 0.474 14 P HA 0.229 nan 4.420 nan 0.000 0.268 14 P C 0.666 177.982 177.300 0.027 0.000 1.205 14 P CA 0.490 63.630 63.100 0.066 0.000 0.771 14 P CB 0.826 32.539 31.700 0.021 0.000 0.858 15 A N 2.887 125.753 122.820 0.077 0.000 1.978 15 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 15 A C 2.147 179.650 177.584 -0.135 0.000 1.170 15 A CA 1.838 53.856 52.037 -0.031 0.000 0.636 15 A CB -1.062 17.991 19.000 0.088 0.000 0.810 15 A HN 0.555 nan 8.150 nan 0.000 0.448 16 Q N -0.121 119.634 119.800 -0.075 0.000 2.124 16 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 16 Q C 2.116 178.049 176.000 -0.113 0.000 0.977 16 Q CA 2.286 58.039 55.803 -0.083 0.000 0.850 16 Q CB -0.410 28.302 28.738 -0.045 0.000 0.901 16 Q HN 0.788 nan 8.270 nan 0.000 0.429 17 Q N -0.743 118.991 119.800 -0.111 0.000 2.079 17 Q HA -0.139 4.200 4.340 -0.001 0.000 0.200 17 Q C 1.762 177.646 176.000 -0.193 0.000 0.974 17 Q CA 1.373 57.107 55.803 -0.115 0.000 0.840 17 Q CB -0.072 28.623 28.738 -0.072 0.000 0.898 17 Q HN 0.439 nan 8.270 nan 0.000 0.430 18 I N 0.523 120.902 120.570 -0.318 0.000 2.163 18 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 18 I C 2.397 178.229 176.117 -0.475 0.000 1.085 18 I CA 1.023 62.037 61.300 -0.477 0.000 1.347 18 I CB -1.192 36.328 38.000 -0.801 0.000 1.044 18 I HN 0.157 nan 8.210 nan 0.000 0.408 19 V N 1.495 121.203 119.914 -0.343 0.000 2.407 19 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 19 V C 2.252 178.212 176.094 -0.223 0.000 1.055 19 V CA 1.653 63.790 62.300 -0.272 0.000 1.049 19 V CB -0.856 30.863 31.823 -0.175 0.000 0.662 19 V HN 0.413 nan 8.190 nan 0.000 0.455 20 N N 0.401 118.995 118.700 -0.176 0.000 2.069 20 N HA -0.177 4.562 4.740 -0.001 0.000 0.191 20 N C 1.837 177.271 175.510 -0.127 0.000 1.031 20 N CA 1.598 54.573 53.050 -0.126 0.000 0.852 20 N CB -0.293 38.141 38.487 -0.088 0.000 1.018 20 N HN 0.610 nan 8.380 nan 0.000 0.423 21 E N 0.176 120.283 120.200 -0.156 0.000 2.152 21 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 21 E C 1.924 178.451 176.600 -0.121 0.000 0.983 21 E CA 0.616 56.972 56.400 -0.072 0.000 0.818 21 E CB -0.104 29.622 29.700 0.043 0.000 0.758 21 E HN 0.355 nan 8.360 nan 0.000 0.467 22 M N 0.225 119.561 119.600 -0.440 0.000 2.149 22 M HA -0.226 4.253 4.480 -0.001 0.000 0.261 22 M C 1.775 178.023 176.300 -0.086 0.000 1.064 22 M CA 1.551 56.632 55.300 -0.365 0.000 1.102 22 M CB -0.146 32.179 32.600 -0.458 0.000 1.369 22 M HN 0.036 nan 8.290 nan 0.000 0.408 23 K N -1.125 119.214 120.400 -0.100 0.000 10.062 23 K HA -0.242 4.077 4.320 -0.001 0.000 0.515 23 K C -0.099 176.471 176.600 -0.051 0.000 0.373 23 K CA 1.739 57.987 56.287 -0.065 0.000 1.953 23 K CB -0.827 31.651 32.500 -0.036 0.000 0.729 23 K HN 0.296 nan 8.250 nan 0.000 1.124 24 V N -0.409 119.519 119.914 0.024 0.000 3.036 24 V HA 0.676 4.796 4.120 -0.001 0.000 0.288 24 V C -0.907 175.396 176.094 0.348 0.000 1.407 24 V CA 0.210 62.572 62.300 0.104 0.000 0.983 24 V CB 1.715 33.487 31.823 -0.086 0.000 1.128 24 V HN 0.691 nan 8.190 nan 0.000 0.439 25 G N 3.202 112.310 108.800 0.513 0.000 2.680 25 G HA2 0.712 4.672 3.960 -0.001 0.000 0.290 25 G HA3 0.712 4.672 3.960 -0.001 0.000 0.290 25 G C -2.369 172.814 174.900 0.470 0.000 1.355 25 G CA -0.709 44.681 45.100 0.484 0.000 0.903 25 G HN 1.266 nan 8.290 nan 0.000 0.474 26 W N 0.856 122.118 121.300 -0.064 0.000 2.998 26 W HA 0.535 5.194 4.660 -0.001 0.000 0.335 26 W C -0.950 175.482 176.519 -0.146 0.000 1.110 26 W CA -0.835 56.330 57.345 -0.300 0.000 1.230 26 W CB 1.765 30.711 29.460 -0.857 0.000 1.405 26 W HN 0.368 nan 8.180 nan 0.000 0.493 27 N N 4.814 123.057 118.700 -0.763 0.000 2.434 27 N HA 0.178 4.918 4.740 -0.001 0.000 0.272 27 N C -0.823 173.869 175.510 -1.364 0.000 1.040 27 N CA -0.484 52.117 53.050 -0.750 0.000 0.956 27 N CB 1.718 39.909 38.487 -0.493 0.000 1.108 27 N HN 0.524 nan 8.380 nan 0.000 0.481 28 L N 3.279 124.020 121.223 -0.803 0.000 2.376 28 L HA 0.251 4.590 4.340 -0.001 0.000 0.250 28 L C 0.810 177.318 176.870 -0.604 0.000 1.335 28 L CA -0.127 54.326 54.840 -0.646 0.000 1.214 28 L CB -0.676 41.265 42.059 -0.198 0.000 1.395 28 L HN 0.468 nan 8.230 nan 0.000 0.424 29 G N 1.401 109.640 108.800 -0.934 0.000 2.572 29 G HA2 0.145 4.104 3.960 -0.001 0.000 0.261 29 G HA3 0.145 4.104 3.960 -0.001 0.000 0.261 29 G C 0.283 174.944 174.900 -0.399 0.000 1.197 29 G CA -0.549 43.900 45.100 -1.086 0.000 0.870 29 G HN 0.613 nan 8.290 nan 0.000 0.548 30 N N -0.695 117.998 118.700 -0.011 0.000 2.716 30 N HA -0.157 4.582 4.740 -0.001 0.000 0.250 30 N C 0.813 176.396 175.510 0.121 0.000 1.033 30 N CA 1.448 54.677 53.050 0.298 0.000 0.727 30 N CB -0.879 37.835 38.487 0.378 0.000 0.950 30 N HN 0.575 nan 8.380 nan 0.000 0.541 31 T N -1.668 112.876 114.554 -0.018 0.000 2.614 31 T HA 0.235 4.584 4.350 -0.001 0.000 0.163 31 T C 1.656 176.318 174.700 -0.063 0.000 0.806 31 T CA -0.223 61.848 62.100 -0.048 0.000 1.020 31 T CB 0.065 68.883 68.868 -0.083 0.000 2.539 31 T HN -0.063 nan 8.240 nan 0.000 0.380 32 M N 3.074 122.604 119.600 -0.116 0.000 2.539 32 M HA -0.001 4.478 4.480 -0.001 0.000 0.261 32 M C 1.391 177.694 176.300 0.004 0.000 1.069 32 M CA 1.100 56.345 55.300 -0.092 0.000 1.081 32 M CB -1.226 31.147 32.600 -0.378 0.000 1.412 32 M HN 0.502 nan 8.290 nan 0.000 0.482 33 D N 0.074 120.410 120.400 -0.106 0.000 2.348 33 D HA 0.094 4.734 4.640 -0.001 0.000 0.211 33 D C 0.562 176.772 176.300 -0.151 0.000 0.998 33 D CA 0.140 54.073 54.000 -0.112 0.000 0.873 33 D CB -0.233 40.381 40.800 -0.310 0.000 0.925 33 D HN 0.169 nan 8.370 nan 0.000 0.524 34 A N 1.471 124.072 122.820 -0.365 0.000 2.488 34 A HA 0.291 4.610 4.320 -0.001 0.000 0.249 34 A C 0.489 177.493 177.584 -0.967 0.000 1.083 34 A CA -0.414 50.922 52.037 -1.167 0.000 0.768 34 A CB 0.170 18.642 19.000 -0.880 0.000 1.017 34 A HN 0.104 nan 8.150 nan 0.000 0.496 35 I N 1.994 121.810 120.570 -1.257 0.000 2.533 35 I HA 0.314 4.483 4.170 -0.001 0.000 0.284 35 I C 1.460 177.346 176.117 -0.386 0.000 1.109 35 I CA 1.646 62.658 61.300 -0.481 0.000 1.412 35 I CB -0.321 37.630 38.000 -0.082 0.000 1.396 35 I HN 1.119 nan 8.210 nan 0.000 0.543 36 G N 4.031 112.663 108.800 -0.280 0.000 2.157 36 G HA2 0.072 4.031 3.960 -0.001 0.000 0.239 36 G HA3 0.072 4.031 3.960 -0.001 0.000 0.239 36 G C 0.466 175.282 174.900 -0.140 0.000 0.982 36 G CA 0.153 45.141 45.100 -0.186 0.000 0.650 36 G HN 1.634 nan 8.290 nan 0.000 0.527 37 G N -1.272 107.443 108.800 -0.142 0.000 2.362 37 G HA2 0.415 4.374 3.960 -0.001 0.000 0.656 37 G HA3 0.415 4.374 3.960 -0.001 0.000 0.656 37 G C 0.121 175.046 174.900 0.042 0.000 1.376 37 G CA 0.534 45.642 45.100 0.012 0.000 0.971 37 G HN 0.944 nan 8.290 nan 0.000 0.636 38 E N -0.897 119.405 120.200 0.171 0.000 2.097 38 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 38 E C 2.241 178.868 176.600 0.045 0.000 1.000 38 E CA 2.483 58.944 56.400 0.102 0.000 0.804 38 E CB -0.043 29.701 29.700 0.074 0.000 0.740 38 E HN 0.819 nan 8.360 nan 0.000 0.454 39 T N -2.066 112.520 114.554 0.054 0.000 3.105 39 T HA 0.096 4.445 4.350 -0.001 0.000 0.253 39 T C 1.180 175.927 174.700 0.077 0.000 1.047 39 T CA 0.191 62.328 62.100 0.061 0.000 0.944 39 T CB 0.022 68.924 68.868 0.057 0.000 1.016 39 T HN 0.010 nan 8.240 nan 0.000 0.544 40 N N 0.377 119.107 118.700 0.050 0.000 2.396 40 N HA -0.029 4.710 4.740 -0.001 0.000 0.180 40 N C 0.170 175.860 175.510 0.301 0.000 1.028 40 N CA 0.644 53.752 53.050 0.095 0.000 0.893 40 N CB -0.244 38.245 38.487 0.004 0.000 0.967 40 N HN 0.510 nan 8.380 nan 0.000 0.440 41 W N -0.116 121.199 121.300 0.026 0.000 3.194 41 W HA 0.516 5.175 4.660 -0.002 0.000 0.408 41 W C 1.267 177.779 176.519 -0.012 0.000 1.072 41 W CA 0.074 57.424 57.345 0.008 0.000 1.953 41 W CB -0.488 28.992 29.460 0.033 0.000 1.091 41 W HN 0.190 nan 8.180 nan 0.000 0.699 42 G N 0.300 109.214 108.800 0.190 0.000 2.195 42 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.224 42 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.224 42 G C 0.422 175.373 174.900 0.086 0.000 0.990 42 G CA -0.481 44.678 45.100 0.098 0.000 0.639 42 G HN 0.159 nan 8.290 nan 0.000 0.514 43 N N 2.062 120.824 118.700 0.104 0.000 2.515 43 N HA 0.474 5.213 4.740 -0.001 0.000 0.279 43 N C -2.256 173.291 175.510 0.061 0.000 1.164 43 N CA -0.782 52.315 53.050 0.078 0.000 0.982 43 N CB 1.725 40.259 38.487 0.079 0.000 1.170 43 N HN 0.226 nan 8.380 nan 0.000 0.474 44 P HA 0.140 nan 4.420 nan 0.000 0.276 44 P C -0.168 177.159 177.300 0.045 0.000 1.261 44 P CA -0.557 62.566 63.100 0.038 0.000 0.800 44 P CB 0.674 32.387 31.700 0.022 0.000 1.066 45 M N 1.044 120.669 119.600 0.042 0.000 2.260 45 M HA 0.044 4.524 4.480 -0.001 0.000 0.348 45 M C -0.051 176.287 176.300 0.063 0.000 1.342 45 M CA 1.112 56.442 55.300 0.049 0.000 1.040 45 M CB -0.753 31.876 32.600 0.048 0.000 1.810 45 M HN 0.233 nan 8.290 nan 0.000 0.453 46 T N 4.153 118.758 114.554 0.085 0.000 2.884 46 T HA 0.457 4.806 4.350 -0.001 0.000 0.298 46 T C 0.206 175.018 174.700 0.187 0.000 0.998 46 T CA -0.320 61.860 62.100 0.133 0.000 1.124 46 T CB 0.017 68.973 68.868 0.145 0.000 0.931 46 T HN 0.797 nan 8.240 nan 0.000 0.531 47 T N -0.609 113.978 114.554 0.056 0.000 2.930 47 T HA 0.339 4.689 4.350 -0.001 0.000 0.290 47 T C 0.956 175.308 174.700 -0.580 0.000 1.052 47 T CA -0.838 61.156 62.100 -0.177 0.000 1.017 47 T CB 1.438 70.241 68.868 -0.108 0.000 1.137 47 T HN 0.580 nan 8.240 nan 0.000 0.511 48 H N 1.011 119.391 119.070 -1.149 0.000 2.421 48 H HA 0.016 4.572 4.556 -0.001 0.000 0.298 48 H C 2.186 177.265 175.328 -0.414 0.000 1.087 48 H CA 2.044 57.468 56.048 -1.040 0.000 1.330 48 H CB -0.460 28.865 29.762 -0.729 0.000 1.388 48 H HN 0.798 nan 8.280 nan 0.000 0.526 49 A N 0.649 123.402 122.820 -0.112 0.000 1.898 49 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 49 A C 2.735 180.292 177.584 -0.046 0.000 1.181 49 A CA 1.487 53.493 52.037 -0.051 0.000 0.620 49 A CB -0.586 18.380 19.000 -0.057 0.000 0.819 49 A HN 0.403 nan 8.150 nan 0.000 0.442 50 M N -0.472 119.094 119.600 -0.057 0.000 2.065 50 M HA -0.146 4.333 4.480 -0.001 0.000 0.259 50 M C 1.932 178.090 176.300 -0.235 0.000 1.069 50 M CA 1.384 56.668 55.300 -0.027 0.000 1.110 50 M CB -0.553 32.082 32.600 0.059 0.000 1.328 50 M HN 0.287 nan 8.290 nan 0.000 0.405 51 I N 0.943 121.396 120.570 -0.194 0.000 2.264 51 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 51 I C 1.975 177.987 176.117 -0.174 0.000 1.111 51 I CA 1.476 62.648 61.300 -0.213 0.000 1.382 51 I CB -1.960 35.966 38.000 -0.124 0.000 1.060 51 I HN 0.335 nan 8.210 nan 0.000 0.418 52 N N 1.330 119.984 118.700 -0.076 0.000 2.094 52 N HA -0.196 4.544 4.740 -0.001 0.000 0.191 52 N C 1.701 177.181 175.510 -0.051 0.000 1.023 52 N CA 1.139 54.182 53.050 -0.013 0.000 0.857 52 N CB -0.292 38.219 38.487 0.040 0.000 1.013 52 N HN 0.319 nan 8.380 nan 0.000 0.426 53 K N 0.618 120.949 120.400 -0.114 0.000 2.148 53 K HA 0.031 4.350 4.320 -0.001 0.000 0.204 53 K C 1.912 178.413 176.600 -0.165 0.000 1.050 53 K CA 0.331 56.557 56.287 -0.102 0.000 0.942 53 K CB -0.296 32.145 32.500 -0.098 0.000 0.724 53 K HN 0.211 nan 8.250 nan 0.000 0.446 54 I N 1.317 121.636 120.570 -0.419 0.000 2.179 54 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 54 I C 2.330 178.478 176.117 0.053 0.000 1.088 54 I CA 1.241 62.333 61.300 -0.347 0.000 1.357 54 I CB -1.005 36.622 38.000 -0.621 0.000 1.051 54 I HN 0.101 nan 8.210 nan 0.000 0.409 55 K N 1.713 122.120 120.400 0.011 0.000 2.032 55 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 55 K C 1.965 178.604 176.600 0.066 0.000 1.048 55 K CA 1.688 58.017 56.287 0.069 0.000 0.927 55 K CB -0.292 32.234 32.500 0.042 0.000 0.712 55 K HN 0.309 nan 8.250 nan 0.000 0.441 56 E N -0.387 119.845 120.200 0.054 0.000 2.118 56 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 56 E C 1.846 178.473 176.600 0.044 0.000 0.992 56 E CA 1.167 57.597 56.400 0.051 0.000 0.804 56 E CB -0.225 29.513 29.700 0.063 0.000 0.741 56 E HN 0.485 nan 8.360 nan 0.000 0.458 57 A N -0.089 122.788 122.820 0.094 0.000 2.067 57 A HA 0.059 4.378 4.320 -0.001 0.000 0.219 57 A C 1.926 179.393 177.584 -0.194 0.000 1.158 57 A CA 1.432 53.461 52.037 -0.014 0.000 0.661 57 A CB -0.217 18.831 19.000 0.081 0.000 0.801 57 A HN 0.405 nan 8.150 nan 0.000 0.452 58 G N -3.094 105.623 108.800 -0.137 0.000 2.227 58 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.168 58 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.168 58 G C -0.043 174.714 174.900 -0.239 0.000 1.006 58 G CA -0.257 44.707 45.100 -0.227 0.000 0.684 58 G HN 0.253 nan 8.290 nan 0.000 0.489 59 F N 1.275 121.223 119.950 -0.002 0.000 2.456 59 F HA 0.516 5.042 4.527 -0.001 0.000 0.358 59 F C 1.215 177.051 175.800 0.060 0.000 1.095 59 F CA -0.022 58.011 58.000 0.054 0.000 1.216 59 F CB 1.240 40.303 39.000 0.106 0.000 1.125 59 F HN 0.054 nan 8.300 nan 0.000 0.549 60 N N 0.339 119.191 118.700 0.252 0.000 2.205 60 N HA 0.088 4.828 4.740 -0.001 0.000 0.201 60 N C -0.779 174.889 175.510 0.262 0.000 1.128 60 N CA 0.263 53.443 53.050 0.215 0.000 0.867 60 N CB 0.513 39.106 38.487 0.176 0.000 0.996 60 N HN 0.521 nan 8.380 nan 0.000 0.503 61 T N 0.384 115.097 114.554 0.264 0.000 2.881 61 T HA 0.389 4.739 4.350 -0.001 0.000 0.290 61 T C -1.481 173.336 174.700 0.195 0.000 1.000 61 T CA -0.524 61.713 62.100 0.229 0.000 0.978 61 T CB 1.868 70.841 68.868 0.175 0.000 0.997 61 T HN -0.002 nan 8.240 nan 0.000 0.443 62 L N 3.582 124.879 121.223 0.123 0.000 2.287 62 L HA 0.634 4.973 4.340 -0.001 0.000 0.287 62 L C 0.084 176.981 176.870 0.044 0.000 1.022 62 L CA -0.553 54.342 54.840 0.093 0.000 0.814 62 L CB 0.887 42.962 42.059 0.027 0.000 1.217 62 L HN 0.551 nan 8.230 nan 0.000 0.420 63 R N 4.545 125.064 120.500 0.032 0.000 2.254 63 R HA 0.503 4.842 4.340 -0.001 0.000 0.318 63 R C -1.251 175.020 176.300 -0.049 0.000 1.031 63 R CA -0.643 55.464 56.100 0.011 0.000 0.905 63 R CB 0.880 31.201 30.300 0.036 0.000 1.050 63 R HN 0.667 nan 8.270 nan 0.000 0.456 64 L N 7.972 129.171 121.223 -0.041 0.000 2.435 64 L HA 0.484 4.823 4.340 -0.001 0.000 0.253 64 L C -2.452 174.376 176.870 -0.070 0.000 1.087 64 L CA -2.526 52.257 54.840 -0.094 0.000 0.950 64 L CB 1.227 43.212 42.059 -0.123 0.000 1.304 64 L HN 0.564 nan 8.230 nan 0.000 0.453 65 P HA 0.174 nan 4.420 nan 0.000 0.276 65 P C -1.035 176.163 177.300 -0.170 0.000 1.235 65 P CA -0.016 63.025 63.100 -0.097 0.000 0.772 65 P CB 1.672 33.195 31.700 -0.295 0.000 0.871 66 V N 3.657 123.511 119.914 -0.101 0.000 2.525 66 V HA 0.242 4.362 4.120 -0.001 0.000 0.299 66 V C 0.351 176.311 176.094 -0.225 0.000 1.034 66 V CA -0.369 61.757 62.300 -0.289 0.000 0.863 66 V CB 1.977 33.401 31.823 -0.665 0.000 0.999 66 V HN 0.462 nan 8.190 nan 0.000 0.423 67 T N 4.720 119.213 114.554 -0.102 0.000 2.729 67 T HA 0.176 4.525 4.350 -0.001 0.000 0.296 67 T C 0.386 175.079 174.700 -0.011 0.000 0.928 67 T CA 0.179 62.304 62.100 0.041 0.000 1.045 67 T CB 0.455 69.387 68.868 0.106 0.000 0.902 67 T HN 0.737 nan 8.240 nan 0.000 0.500 68 W N 0.919 122.362 121.300 0.238 0.000 2.630 68 W HA 0.156 4.815 4.660 -0.001 0.000 0.271 68 W C 1.012 177.591 176.519 0.101 0.000 1.244 68 W CA -0.507 56.953 57.345 0.192 0.000 1.353 68 W CB -0.034 29.496 29.460 0.116 0.000 1.080 68 W HN 0.489 nan 8.180 nan 0.000 0.594 69 D N -0.020 120.594 120.400 0.357 0.000 2.533 69 D HA 0.228 4.867 4.640 -0.001 0.000 0.236 69 D C 1.356 177.629 176.300 -0.044 0.000 1.137 69 D CA 2.084 56.205 54.000 0.202 0.000 0.867 69 D CB 0.731 41.743 40.800 0.354 0.000 1.170 69 D HN 0.290 nan 8.370 nan 0.000 0.474 70 G N 3.686 112.387 108.800 -0.164 0.000 2.213 70 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.236 70 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.236 70 G C 0.753 175.227 174.900 -0.711 0.000 0.991 70 G CA 0.203 45.048 45.100 -0.425 0.000 0.629 70 G HN 0.673 nan 8.290 nan 0.000 0.517 71 H N -0.283 118.639 119.070 -0.247 0.000 2.767 71 H HA 0.390 4.946 4.556 -0.001 0.000 0.260 71 H C 1.062 176.349 175.328 -0.068 0.000 1.172 71 H CA 0.785 56.669 56.048 -0.273 0.000 1.048 71 H CB 0.139 29.514 29.762 -0.645 0.000 1.697 71 H HN 0.724 nan 8.280 nan 0.000 0.606 72 M N -1.210 118.402 119.600 0.019 0.000 2.550 72 M HA 0.674 5.154 4.480 -0.001 0.000 0.292 72 M C 0.019 176.312 176.300 -0.012 0.000 1.221 72 M CA -1.105 54.214 55.300 0.032 0.000 0.873 72 M CB 2.259 34.881 32.600 0.037 0.000 1.727 72 M HN -0.053 nan 8.290 nan 0.000 0.459 73 G N 0.830 109.619 108.800 -0.019 0.000 2.570 73 G HA2 0.623 4.583 3.960 -0.001 0.000 0.276 73 G HA3 0.623 4.583 3.960 -0.001 0.000 0.276 73 G C -0.387 174.444 174.900 -0.115 0.000 1.346 73 G CA -0.283 44.777 45.100 -0.067 0.000 1.034 73 G HN 1.051 nan 8.290 nan 0.000 0.512 74 A N -1.037 121.665 122.820 -0.197 0.000 2.239 74 A HA 0.783 5.102 4.320 -0.001 0.000 0.303 74 A C 0.939 178.100 177.584 -0.706 0.000 1.114 74 A CA 0.226 52.068 52.037 -0.326 0.000 0.871 74 A CB 0.089 18.967 19.000 -0.203 0.000 1.201 74 A HN 1.852 nan 8.150 nan 0.000 0.506 75 A N -0.293 121.982 122.820 -0.909 0.000 2.492 75 A HA 0.444 4.763 4.320 -0.001 0.000 0.236 75 A C -1.489 175.813 177.584 -0.471 0.000 1.078 75 A CA -0.201 51.249 52.037 -0.977 0.000 0.773 75 A CB -0.689 18.009 19.000 -0.504 0.000 1.023 75 A HN 0.568 nan 8.150 nan 0.000 0.504 76 P HA 0.100 nan 4.420 nan 0.000 0.239 76 P C 0.703 177.843 177.300 -0.266 0.000 1.188 76 P CA 0.498 63.422 63.100 -0.294 0.000 0.794 76 P CB 0.450 32.079 31.700 -0.118 0.000 0.937 77 E N -1.186 118.857 120.200 -0.263 0.000 2.340 77 E HA 0.014 4.363 4.350 -0.001 0.000 0.194 77 E C -0.012 176.576 176.600 -0.019 0.000 0.996 77 E CA 0.042 56.382 56.400 -0.099 0.000 0.869 77 E CB -0.425 29.229 29.700 -0.077 0.000 0.835 77 E HN 0.275 nan 8.360 nan 0.000 0.493 78 Y N 1.074 121.298 120.300 -0.126 0.000 3.054 78 Y HA -0.234 4.315 4.550 -0.001 0.000 0.210 78 Y C 0.101 175.922 175.900 -0.132 0.000 1.212 78 Y CA 0.692 58.691 58.100 -0.167 0.000 1.118 78 Y CB -2.605 35.700 38.460 -0.259 0.000 1.292 78 Y HN -0.206 nan 8.280 nan 0.000 0.533 79 T N 1.837 116.389 114.554 -0.003 0.000 2.867 79 T HA 0.287 4.637 4.350 -0.001 0.000 0.297 79 T C 0.868 175.589 174.700 0.035 0.000 0.989 79 T CA -0.195 61.908 62.100 0.005 0.000 1.159 79 T CB 0.435 69.298 68.868 -0.008 0.000 0.928 79 T HN 0.234 nan 8.240 nan 0.000 0.538 80 I N 3.299 123.902 120.570 0.056 0.000 2.441 80 I HA 0.093 4.262 4.170 -0.001 0.000 0.287 80 I C 1.137 177.353 176.117 0.164 0.000 1.049 80 I CA -0.563 60.823 61.300 0.143 0.000 1.381 80 I CB 0.603 38.713 38.000 0.184 0.000 1.409 80 I HN 0.617 nan 8.210 nan 0.000 0.523 81 D N 5.550 126.069 120.400 0.199 0.000 2.472 81 D HA -0.123 4.516 4.640 -0.001 0.000 0.248 81 D C 0.811 177.240 176.300 0.214 0.000 1.174 81 D CA 0.165 54.276 54.000 0.184 0.000 0.883 81 D CB 1.112 42.031 40.800 0.199 0.000 1.149 81 D HN 0.555 nan 8.370 nan 0.000 0.488 82 Q N 2.641 122.525 119.800 0.140 0.000 2.124 82 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 82 Q C 1.671 177.739 176.000 0.113 0.000 0.977 82 Q CA 1.836 57.706 55.803 0.112 0.000 0.850 82 Q CB -0.148 28.630 28.738 0.067 0.000 0.901 82 Q HN 0.576 nan 8.270 nan 0.000 0.429 83 T N -0.062 114.566 114.554 0.125 0.000 2.788 83 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 83 T C 1.119 175.896 174.700 0.130 0.000 1.044 83 T CA 1.209 63.375 62.100 0.110 0.000 1.139 83 T CB -0.491 68.446 68.868 0.115 0.000 0.867 83 T HN 0.521 nan 8.240 nan 0.000 0.454 84 W N 1.282 122.564 121.300 -0.030 0.000 2.379 84 W HA -0.138 4.521 4.660 -0.001 0.000 0.307 84 W C 2.175 178.661 176.519 -0.056 0.000 1.200 84 W CA 1.106 58.374 57.345 -0.127 0.000 1.297 84 W CB -0.406 28.909 29.460 -0.240 0.000 1.140 84 W HN 0.215 nan 8.180 nan 0.000 0.507 85 M N 1.915 121.622 119.600 0.178 0.000 2.106 85 M HA -0.228 4.251 4.480 -0.001 0.000 0.259 85 M C 1.829 178.126 176.300 -0.005 0.000 1.068 85 M CA 1.875 57.273 55.300 0.163 0.000 1.100 85 M CB -0.563 32.154 32.600 0.196 0.000 1.351 85 M HN -0.317 nan 8.290 nan 0.000 0.404 86 K N -0.775 119.607 120.400 -0.031 0.000 2.228 86 K HA -0.052 4.267 4.320 -0.001 0.000 0.202 86 K C 2.150 178.686 176.600 -0.107 0.000 1.051 86 K CA 0.825 57.078 56.287 -0.057 0.000 0.960 86 K CB -0.353 32.135 32.500 -0.020 0.000 0.743 86 K HN 0.272 nan 8.250 nan 0.000 0.458 87 R N 1.360 121.752 120.500 -0.180 0.000 2.066 87 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 87 R C 2.033 178.121 176.300 -0.353 0.000 1.131 87 R CA 1.186 57.127 56.100 -0.264 0.000 0.955 87 R CB -0.875 29.231 30.300 -0.323 0.000 0.851 87 R HN -0.112 nan 8.270 nan 0.000 0.432 88 V N 1.248 120.893 119.914 -0.448 0.000 2.282 88 V HA -0.275 3.844 4.120 -0.001 0.000 0.249 88 V C 2.364 178.410 176.094 -0.080 0.000 1.057 88 V CA 2.406 64.500 62.300 -0.344 0.000 1.032 88 V CB -0.620 31.031 31.823 -0.287 0.000 0.645 88 V HN 0.550 nan 8.190 nan 0.000 0.447 89 E N -0.209 120.033 120.200 0.069 0.000 2.106 89 E HA -0.270 4.080 4.350 -0.001 0.000 0.192 89 E C 2.252 178.853 176.600 0.002 0.000 0.984 89 E CA 1.406 57.912 56.400 0.176 0.000 0.806 89 E CB -0.086 29.601 29.700 -0.021 0.000 0.750 89 E HN 0.736 nan 8.360 nan 0.000 0.458 90 E N 0.419 120.539 120.200 -0.133 0.000 2.051 90 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 90 E C 2.138 178.351 176.600 -0.644 0.000 0.991 90 E CA 1.316 57.562 56.400 -0.257 0.000 0.799 90 E CB -0.089 29.475 29.700 -0.225 0.000 0.748 90 E HN 0.360 nan 8.360 nan 0.000 0.449 91 I N 0.994 121.170 120.570 -0.656 0.000 2.226 91 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 91 I C 2.596 178.398 176.117 -0.526 0.000 1.100 91 I CA 0.960 61.781 61.300 -0.798 0.000 1.374 91 I CB -0.395 37.352 38.000 -0.423 0.000 1.057 91 I HN 0.191 nan 8.210 nan 0.000 0.413 92 A N 0.937 123.549 122.820 -0.346 0.000 1.908 92 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 92 A C 2.080 179.404 177.584 -0.432 0.000 1.181 92 A CA 1.875 53.681 52.037 -0.385 0.000 0.627 92 A CB -0.689 18.191 19.000 -0.199 0.000 0.818 92 A HN 0.444 nan 8.150 nan 0.000 0.445 93 N N -1.171 117.452 118.700 -0.127 0.000 2.309 93 N HA -0.125 4.614 4.740 -0.001 0.000 0.182 93 N C 1.382 176.899 175.510 0.011 0.000 1.018 93 N CA 1.124 54.235 53.050 0.101 0.000 0.876 93 N CB -0.370 38.241 38.487 0.207 0.000 0.972 93 N HN 0.553 nan 8.380 nan 0.000 0.434 94 Y N 1.366 121.514 120.300 -0.254 0.000 2.193 94 Y HA -0.129 4.420 4.550 -0.001 0.000 0.285 94 Y C 2.449 178.081 175.900 -0.447 0.000 1.166 94 Y CA 0.497 58.238 58.100 -0.598 0.000 1.181 94 Y CB -0.993 37.173 38.460 -0.490 0.000 0.976 94 Y HN 0.036 nan 8.280 nan 0.000 0.520 95 A N -0.790 121.912 122.820 -0.196 0.000 1.903 95 A HA -0.037 4.282 4.320 -0.001 0.000 0.213 95 A C 1.919 179.408 177.584 -0.158 0.000 1.185 95 A CA 0.795 52.699 52.037 -0.221 0.000 0.628 95 A CB -1.105 17.693 19.000 -0.337 0.000 0.830 95 A HN 0.268 nan 8.150 nan 0.000 0.446 96 F N 1.160 121.096 119.950 -0.024 0.000 2.216 96 F HA -0.128 4.398 4.527 -0.001 0.000 0.300 96 F C 1.831 177.610 175.800 -0.035 0.000 1.085 96 F CA 1.121 59.089 58.000 -0.053 0.000 1.326 96 F CB -0.636 38.318 39.000 -0.078 0.000 1.027 96 F HN 0.200 nan 8.300 nan 0.000 0.497 97 D N -0.292 120.211 120.400 0.171 0.000 2.178 97 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 97 D C 1.360 177.739 176.300 0.132 0.000 0.980 97 D CA 0.977 55.082 54.000 0.175 0.000 0.842 97 D CB -0.393 40.590 40.800 0.304 0.000 0.948 97 D HN 0.298 nan 8.370 nan 0.000 0.472 98 N N 1.166 119.921 118.700 0.091 0.000 2.313 98 N HA -0.046 4.694 4.740 -0.001 0.000 0.207 98 N C -0.572 174.974 175.510 0.060 0.000 1.141 98 N CA 0.113 53.205 53.050 0.071 0.000 0.830 98 N CB 0.641 39.156 38.487 0.047 0.000 1.008 98 N HN -0.019 nan 8.380 nan 0.000 0.481 99 D N 0.558 120.992 120.400 0.057 0.000 2.811 99 D HA -0.186 4.453 4.640 -0.001 0.000 0.231 99 D C 0.122 176.463 176.300 0.069 0.000 1.157 99 D CA 0.974 54.988 54.000 0.023 0.000 0.716 99 D CB -1.232 39.570 40.800 0.004 0.000 1.077 99 D HN 0.432 nan 8.370 nan 0.000 0.428 100 M N -1.005 118.656 119.600 0.102 0.000 2.369 100 M HA 0.415 4.894 4.480 -0.001 0.000 0.291 100 M C 0.514 176.930 176.300 0.193 0.000 1.178 100 M CA -0.619 54.771 55.300 0.149 0.000 0.996 100 M CB 0.726 33.380 32.600 0.091 0.000 1.472 100 M HN -0.152 nan 8.290 nan 0.000 0.496 101 Y N -0.189 120.227 120.300 0.193 0.000 2.307 101 Y HA 0.505 5.054 4.550 -0.001 0.000 0.324 101 Y C -0.161 175.762 175.900 0.037 0.000 1.238 101 Y CA -0.504 57.696 58.100 0.168 0.000 1.280 101 Y CB 1.125 39.611 38.460 0.043 0.000 1.248 101 Y HN 0.220 nan 8.280 nan 0.000 0.508 102 V N 4.368 124.390 119.914 0.181 0.000 2.638 102 V HA 0.405 4.524 4.120 -0.001 0.000 0.306 102 V C -0.575 175.558 176.094 0.065 0.000 1.052 102 V CA -1.002 61.285 62.300 -0.021 0.000 0.885 102 V CB 1.885 33.491 31.823 -0.362 0.000 0.999 102 V HN 0.516 nan 8.190 nan 0.000 0.424 103 I N 5.371 125.972 120.570 0.052 0.000 2.339 103 I HA 0.503 4.672 4.170 -0.001 0.000 0.290 103 I C -0.566 175.612 176.117 0.101 0.000 0.994 103 I CA -0.237 61.119 61.300 0.094 0.000 1.191 103 I CB 1.488 39.553 38.000 0.107 0.000 1.343 103 I HN 0.401 nan 8.210 nan 0.000 0.458 104 I N 6.814 127.498 120.570 0.190 0.000 2.378 104 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 104 I C -0.373 175.998 176.117 0.424 0.000 0.992 104 I CA -0.559 60.885 61.300 0.239 0.000 1.154 104 I CB 1.502 39.606 38.000 0.175 0.000 1.315 104 I HN 0.659 nan 8.210 nan 0.000 0.448 105 N N 7.396 126.323 118.700 0.379 0.000 3.002 105 N HA 0.588 5.327 4.740 -0.001 0.000 0.331 105 N C -1.286 174.512 175.510 0.479 0.000 1.384 105 N CA -0.784 52.540 53.050 0.457 0.000 0.780 105 N CB 0.893 39.597 38.487 0.362 0.000 1.492 105 N HN 0.397 nan 8.380 nan 0.000 0.608 106 L N 0.022 121.493 121.223 0.413 0.000 2.307 106 L HA 0.420 4.759 4.340 -0.001 0.000 0.284 106 L C 0.362 177.409 176.870 0.295 0.000 1.023 106 L CA -0.663 54.432 54.840 0.426 0.000 0.810 106 L CB 1.420 43.630 42.059 0.251 0.000 1.231 106 L HN 0.705 nan 8.230 nan 0.000 0.423 107 H N 1.006 120.160 119.070 0.140 0.000 3.500 107 H HA 0.248 4.804 4.556 -0.001 0.000 0.231 107 H C 0.309 175.596 175.328 -0.068 0.000 1.357 107 H CA 0.190 56.215 56.048 -0.038 0.000 1.785 107 H CB 0.638 30.308 29.762 -0.152 0.000 1.552 107 H HN 0.466 nan 8.280 nan 0.000 0.522 108 H N 2.041 121.222 119.070 0.184 0.000 2.970 108 H HA 0.101 4.656 4.556 -0.001 0.000 0.226 108 H C 0.015 175.360 175.328 0.029 0.000 1.909 108 H CA 0.102 56.193 56.048 0.070 0.000 1.388 108 H CB -0.097 29.772 29.762 0.179 0.000 1.773 108 H HN 0.513 nan 8.280 nan 0.000 0.559 109 E N 0.535 120.731 120.200 -0.006 0.000 2.465 109 E HA 0.008 4.357 4.350 -0.001 0.000 0.195 109 E C 1.019 177.329 176.600 -0.483 0.000 1.028 109 E CA -0.171 56.084 56.400 -0.242 0.000 0.899 109 E CB 0.324 29.721 29.700 -0.504 0.000 1.032 109 E HN 0.383 nan 8.360 nan 0.000 0.468 110 N N 1.532 120.107 118.700 -0.208 0.000 2.272 110 N HA -0.145 4.594 4.740 -0.001 0.000 0.185 110 N C 1.391 176.826 175.510 -0.125 0.000 1.014 110 N CA 0.724 53.667 53.050 -0.179 0.000 0.870 110 N CB 0.135 38.572 38.487 -0.083 0.000 0.975 110 N HN 0.213 nan 8.380 nan 0.000 0.433 111 E N -0.205 119.966 120.200 -0.049 0.000 2.204 111 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 111 E C 1.770 178.449 176.600 0.130 0.000 0.989 111 E CA 0.751 57.184 56.400 0.056 0.000 0.824 111 E CB -0.117 29.655 29.700 0.119 0.000 0.756 111 E HN 0.710 nan 8.360 nan 0.000 0.477 112 W N -1.074 120.228 121.300 0.004 0.000 2.904 112 W HA 0.251 4.910 4.660 -0.001 0.000 0.265 112 W C 0.480 176.980 176.519 -0.032 0.000 1.138 112 W CA -0.382 56.953 57.345 -0.015 0.000 1.455 112 W CB 0.015 29.449 29.460 -0.042 0.000 0.924 112 W HN -0.195 nan 8.180 nan 0.000 0.619 113 L N 4.291 125.106 121.223 -0.680 0.000 2.375 113 L HA 0.339 4.678 4.340 -0.001 0.000 0.276 113 L C -0.624 176.136 176.870 -0.183 0.000 1.162 113 L CA 0.516 54.954 54.840 -0.670 0.000 0.991 113 L CB -0.381 41.059 42.059 -1.033 0.000 1.315 113 L HN -0.073 nan 8.230 nan 0.000 0.431 114 K N 6.191 126.622 120.400 0.051 0.000 2.339 114 K HA 0.408 4.727 4.320 -0.001 0.000 0.264 114 K C -2.232 174.580 176.600 0.353 0.000 0.986 114 K CA -1.666 54.751 56.287 0.215 0.000 0.866 114 K CB 1.552 34.194 32.500 0.236 0.000 1.103 114 K HN 0.279 nan 8.250 nan 0.000 0.441 115 P HA 0.157 nan 4.420 nan 0.000 0.225 115 P C -1.179 175.815 177.300 -0.510 0.000 1.813 115 P CA -0.115 62.880 63.100 -0.176 0.000 1.013 115 P CB -0.217 31.288 31.700 -0.324 0.000 1.961 116 F N -0.295 119.583 119.950 -0.121 0.000 2.576 116 F HA 0.289 4.816 4.527 -0.001 0.000 0.313 116 F C 1.398 177.145 175.800 -0.089 0.000 1.078 116 F CA -0.865 57.022 58.000 -0.188 0.000 0.921 116 F CB 1.183 40.135 39.000 -0.080 0.000 1.232 116 F HN -0.102 nan 8.300 nan 0.000 0.459 117 Y N 1.224 121.618 120.300 0.156 0.000 2.151 117 Y HA -0.252 4.297 4.550 -0.002 0.000 0.284 117 Y C 2.292 178.272 175.900 0.133 0.000 1.166 117 Y CA 1.495 59.656 58.100 0.103 0.000 1.163 117 Y CB -1.285 37.223 38.460 0.080 0.000 0.974 117 Y HN 0.662 nan 8.280 nan 0.000 0.511 118 A N 0.169 123.169 122.820 0.299 0.000 1.972 118 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 118 A C 1.776 179.467 177.584 0.177 0.000 1.169 118 A CA 2.063 54.216 52.037 0.193 0.000 0.635 118 A CB -0.849 18.223 19.000 0.121 0.000 0.810 118 A HN 0.610 nan 8.150 nan 0.000 0.446 119 N N -1.162 117.672 118.700 0.223 0.000 2.325 119 N HA 0.063 4.802 4.740 -0.001 0.000 0.182 119 N C 1.465 177.131 175.510 0.260 0.000 1.088 119 N CA 0.494 53.675 53.050 0.219 0.000 0.879 119 N CB 0.051 38.685 38.487 0.245 0.000 0.983 119 N HN 0.659 nan 8.380 nan 0.000 0.471 120 E N 1.548 121.923 120.200 0.292 0.000 2.033 120 E HA -0.286 4.063 4.350 -0.001 0.000 0.199 120 E C 1.934 178.699 176.600 0.274 0.000 1.011 120 E CA 1.532 58.146 56.400 0.356 0.000 0.815 120 E CB -0.076 29.786 29.700 0.271 0.000 0.755 120 E HN 0.391 nan 8.360 nan 0.000 0.451 121 A N 1.315 124.249 122.820 0.190 0.000 1.873 121 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 121 A C 2.217 179.876 177.584 0.124 0.000 1.193 121 A CA 2.119 54.241 52.037 0.141 0.000 0.629 121 A CB -0.870 18.196 19.000 0.110 0.000 0.826 121 A HN 0.440 nan 8.150 nan 0.000 0.447 122 Q N 0.031 119.907 119.800 0.127 0.000 2.079 122 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 122 Q C 2.135 178.183 176.000 0.081 0.000 0.974 122 Q CA 2.130 58.002 55.803 0.114 0.000 0.840 122 Q CB -0.487 28.325 28.738 0.124 0.000 0.898 122 Q HN 0.404 nan 8.270 nan 0.000 0.430 123 V N 1.773 121.742 119.914 0.090 0.000 2.295 123 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 123 V C 2.506 178.548 176.094 -0.088 0.000 1.049 123 V CA 2.170 64.476 62.300 0.010 0.000 1.024 123 V CB -0.546 31.204 31.823 -0.121 0.000 0.648 123 V HN 0.335 nan 8.190 nan 0.000 0.447 124 K N 0.182 120.565 120.400 -0.027 0.000 2.063 124 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 124 K C 2.320 178.925 176.600 0.008 0.000 1.048 124 K CA 1.606 57.906 56.287 0.021 0.000 0.928 124 K CB -0.477 32.100 32.500 0.129 0.000 0.713 124 K HN 0.490 nan 8.250 nan 0.000 0.442 125 A N 1.256 124.088 122.820 0.020 0.000 1.908 125 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 125 A C 2.134 179.673 177.584 -0.075 0.000 1.181 125 A CA 1.706 53.760 52.037 0.029 0.000 0.627 125 A CB -0.558 18.499 19.000 0.095 0.000 0.818 125 A HN 0.396 nan 8.150 nan 0.000 0.445 126 Q N -1.217 118.405 119.800 -0.297 0.000 2.079 126 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 126 Q C 1.971 177.628 176.000 -0.571 0.000 0.974 126 Q CA 1.358 56.606 55.803 -0.924 0.000 0.840 126 Q CB -0.203 27.649 28.738 -1.477 0.000 0.898 126 Q HN 0.467 nan 8.270 nan 0.000 0.430 127 L N 0.486 121.582 121.223 -0.211 0.000 2.042 127 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 127 L C 2.215 179.095 176.870 0.018 0.000 1.076 127 L CA 2.091 56.936 54.840 0.009 0.000 0.749 127 L CB -0.947 41.159 42.059 0.077 0.000 0.893 127 L HN 0.236 nan 8.230 nan 0.000 0.432 128 T N -0.694 113.861 114.554 0.003 0.000 2.684 128 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 128 T C 1.936 176.639 174.700 0.005 0.000 1.036 128 T CA 1.287 63.409 62.100 0.036 0.000 1.148 128 T CB -0.079 68.810 68.868 0.035 0.000 0.863 128 T HN 0.185 nan 8.240 nan 0.000 0.436 129 K N 0.817 121.187 120.400 -0.049 0.000 2.057 129 K HA 0.027 4.346 4.320 -0.001 0.000 0.206 129 K C 2.384 178.907 176.600 -0.129 0.000 1.050 129 K CA 0.692 56.953 56.287 -0.043 0.000 0.935 129 K CB -0.962 31.570 32.500 0.052 0.000 0.715 129 K HN 0.251 nan 8.250 nan 0.000 0.439 130 V N -0.362 119.397 119.914 -0.259 0.000 2.261 130 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 130 V C 2.069 177.869 176.094 -0.489 0.000 1.047 130 V CA 1.725 63.761 62.300 -0.439 0.000 1.015 130 V CB -0.526 30.953 31.823 -0.573 0.000 0.642 130 V HN 0.360 nan 8.190 nan 0.000 0.446 131 W N 0.106 121.248 121.300 -0.264 0.000 2.436 131 W HA -0.130 4.530 4.660 -0.001 0.000 0.284 131 W C 2.654 179.042 176.519 -0.218 0.000 1.225 131 W CA 1.363 58.541 57.345 -0.279 0.000 1.271 131 W CB -0.456 28.881 29.460 -0.205 0.000 1.114 131 W HN 0.144 nan 8.180 nan 0.000 0.559 132 T N 0.212 114.813 114.554 0.078 0.000 2.684 132 T HA -0.291 4.059 4.350 -0.001 0.000 0.267 132 T C 1.542 176.251 174.700 0.014 0.000 1.036 132 T CA 1.761 63.891 62.100 0.050 0.000 1.148 132 T CB -0.372 68.514 68.868 0.030 0.000 0.863 132 T HN 0.256 nan 8.240 nan 0.000 0.436 133 Q N 0.061 119.824 119.800 -0.061 0.000 2.046 133 Q HA 0.016 4.356 4.340 -0.001 0.000 0.200 133 Q C 2.416 178.373 176.000 -0.072 0.000 0.975 133 Q CA 1.216 56.975 55.803 -0.074 0.000 0.836 133 Q CB -0.310 28.354 28.738 -0.124 0.000 0.896 133 Q HN 0.515 nan 8.270 nan 0.000 0.428 134 I N 0.619 121.067 120.570 -0.203 0.000 2.142 134 I HA -0.278 3.891 4.170 -0.001 0.000 0.240 134 I C 2.471 178.683 176.117 0.158 0.000 1.078 134 I CA 0.977 62.196 61.300 -0.135 0.000 1.343 134 I CB -0.498 37.140 38.000 -0.604 0.000 1.046 134 I HN 0.166 nan 8.210 nan 0.000 0.405 135 A N 0.938 123.814 122.820 0.092 0.000 1.908 135 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 135 A C 2.103 179.883 177.584 0.326 0.000 1.181 135 A CA 2.115 54.314 52.037 0.270 0.000 0.627 135 A CB -0.720 18.410 19.000 0.216 0.000 0.818 135 A HN 0.428 nan 8.150 nan 0.000 0.445 136 N N -0.177 118.636 118.700 0.188 0.000 2.142 136 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 136 N C 1.651 177.247 175.510 0.142 0.000 1.023 136 N CA 1.502 54.640 53.050 0.147 0.000 0.852 136 N CB -0.617 37.918 38.487 0.080 0.000 0.998 136 N HN 0.676 nan 8.380 nan 0.000 0.424 137 N N -0.148 118.615 118.700 0.104 0.000 2.149 137 N HA -0.086 4.654 4.740 -0.001 0.000 0.188 137 N C 0.466 175.950 175.510 -0.042 0.000 1.019 137 N CA 1.125 54.152 53.050 -0.038 0.000 0.857 137 N CB -0.103 38.268 38.487 -0.194 0.000 0.997 137 N HN 0.091 nan 8.380 nan 0.000 0.426 138 F N 0.078 120.224 119.950 0.328 0.000 2.639 138 F HA 0.352 4.878 4.527 -0.001 0.000 0.300 138 F C 1.674 177.779 175.800 0.507 0.000 1.109 138 F CA -0.344 57.923 58.000 0.444 0.000 1.335 138 F CB 0.193 39.429 39.000 0.394 0.000 1.014 138 F HN -0.028 nan 8.300 nan 0.000 0.537 139 K N 1.054 121.741 120.400 0.477 0.000 2.097 139 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 139 K C 1.662 178.434 176.600 0.287 0.000 1.049 139 K CA 1.438 57.930 56.287 0.343 0.000 0.933 139 K CB 0.108 32.739 32.500 0.218 0.000 0.717 139 K HN 0.224 nan 8.250 nan 0.000 0.442 140 K N -0.481 120.084 120.400 0.275 0.000 2.366 140 K HA -0.044 4.275 4.320 -0.001 0.000 0.198 140 K C -0.054 176.675 176.600 0.215 0.000 1.044 140 K CA 0.252 56.620 56.287 0.135 0.000 0.973 140 K CB 0.010 32.469 32.500 -0.069 0.000 0.767 140 K HN 0.069 nan 8.250 nan 0.000 0.475 141 Y N 1.103 121.575 120.300 0.287 0.000 2.597 141 Y HA 0.054 4.603 4.550 -0.001 0.000 0.336 141 Y C 1.498 177.406 175.900 0.013 0.000 1.216 141 Y CA -0.038 58.122 58.100 0.099 0.000 1.463 141 Y CB 0.351 38.804 38.460 -0.012 0.000 1.303 141 Y HN 0.014 nan 8.280 nan 0.000 0.576 142 G N 0.894 109.716 108.800 0.036 0.000 2.509 142 G HA2 0.080 4.039 3.960 -0.001 0.000 0.269 142 G HA3 0.080 4.039 3.960 -0.001 0.000 0.269 142 G C 0.066 175.015 174.900 0.082 0.000 1.416 142 G CA -0.246 44.884 45.100 0.051 0.000 1.052 142 G HN 0.723 nan 8.290 nan 0.000 0.542 143 D N -1.949 118.544 120.400 0.155 0.000 2.378 143 D HA -0.025 4.615 4.640 -0.001 0.000 0.227 143 D C 1.238 177.661 176.300 0.204 0.000 1.012 143 D CA 0.646 54.781 54.000 0.224 0.000 0.905 143 D CB -0.262 40.734 40.800 0.327 0.000 0.895 143 D HN 0.380 nan 8.370 nan 0.000 0.532 144 H N -0.815 118.237 119.070 -0.030 0.000 2.551 144 H HA 0.299 4.855 4.556 -0.001 0.000 0.266 144 H C -0.087 175.375 175.328 0.225 0.000 0.977 144 H CA -0.112 55.864 56.048 -0.120 0.000 1.163 144 H CB 0.111 29.666 29.762 -0.346 0.000 1.381 144 H HN 0.137 nan 8.280 nan 0.000 0.581 145 L N 1.332 122.687 121.223 0.221 0.000 2.264 145 L HA 0.383 4.722 4.340 -0.001 0.000 0.289 145 L C -0.877 175.958 176.870 -0.059 0.000 1.044 145 L CA -0.216 54.710 54.840 0.143 0.000 0.807 145 L CB 0.372 42.434 42.059 0.006 0.000 1.192 145 L HN 0.005 nan 8.230 nan 0.000 0.425 146 I N 5.103 125.652 120.570 -0.034 0.000 2.474 146 I HA 0.358 4.527 4.170 -0.001 0.000 0.294 146 I C -0.940 175.156 176.117 -0.036 0.000 1.005 146 I CA -0.535 60.731 61.300 -0.057 0.000 1.113 146 I CB 1.512 39.552 38.000 0.067 0.000 1.289 146 I HN 0.379 nan 8.210 nan 0.000 0.436 147 F N 3.761 123.740 119.950 0.049 0.000 2.404 147 F HA 0.363 4.889 4.527 -0.002 0.000 0.339 147 F C 0.518 176.326 175.800 0.014 0.000 1.105 147 F CA -1.017 57.008 58.000 0.041 0.000 1.087 147 F CB 1.066 39.941 39.000 -0.207 0.000 1.143 147 F HN 0.387 nan 8.300 nan 0.000 0.491 148 E N 1.389 121.812 120.200 0.372 0.000 2.114 148 E HA 0.189 4.538 4.350 -0.001 0.000 0.266 148 E C 0.569 177.375 176.600 0.343 0.000 0.896 148 E CA -0.222 56.329 56.400 0.252 0.000 0.750 148 E CB 1.176 31.022 29.700 0.244 0.000 1.121 148 E HN 0.804 nan 8.360 nan 0.000 0.413 149 T N 2.444 117.083 114.554 0.141 0.000 2.759 149 T HA -0.065 4.284 4.350 -0.001 0.000 0.269 149 T C 0.946 175.908 174.700 0.436 0.000 1.042 149 T CA 1.017 63.220 62.100 0.173 0.000 1.140 149 T CB 0.045 68.880 68.868 -0.056 0.000 0.864 149 T HN 0.464 nan 8.240 nan 0.000 0.455 150 M N -0.704 119.040 119.600 0.239 0.000 2.773 150 M HA 0.395 4.875 4.480 -0.001 0.000 0.270 150 M C 0.240 176.583 176.300 0.071 0.000 1.238 150 M CA -0.865 54.524 55.300 0.148 0.000 0.832 150 M CB 2.100 34.736 32.600 0.061 0.000 1.672 150 M HN -0.090 nan 8.290 nan 0.000 0.480 151 N N 0.660 119.350 118.700 -0.017 0.000 2.358 151 N HA 0.119 4.858 4.740 -0.001 0.000 0.209 151 N C -0.497 174.905 175.510 -0.180 0.000 1.033 151 N CA 1.027 54.026 53.050 -0.084 0.000 1.021 151 N CB 0.646 38.958 38.487 -0.291 0.000 1.244 151 N HN 0.640 nan 8.380 nan 0.000 0.523 152 E N 0.701 120.776 120.200 -0.210 0.000 3.651 152 E HA 0.281 4.630 4.350 -0.001 0.000 0.220 152 E C -2.483 174.012 176.600 -0.175 0.000 1.222 152 E CA -1.631 54.642 56.400 -0.211 0.000 1.114 152 E CB 1.617 31.194 29.700 -0.205 0.000 1.278 152 E HN 0.437 nan 8.360 nan 0.000 0.412 153 P HA 0.032 nan 4.420 nan 0.000 0.271 153 P C -0.527 176.691 177.300 -0.137 0.000 1.220 153 P CA 0.134 63.160 63.100 -0.124 0.000 0.768 153 P CB 0.638 32.296 31.700 -0.069 0.000 0.848 154 R N 2.427 122.847 120.500 -0.133 0.000 2.709 154 R HA 0.528 4.867 4.340 -0.001 0.000 0.270 154 R C -3.185 173.051 176.300 -0.108 0.000 1.038 154 R CA -1.854 54.159 56.100 -0.146 0.000 0.872 154 R CB 0.163 30.372 30.300 -0.152 0.000 1.259 154 R HN 0.134 nan 8.270 nan 0.000 0.473 155 P HA 0.049 nan 4.420 nan 0.000 0.271 155 P C 0.314 177.644 177.300 0.049 0.000 1.216 155 P CA -0.411 62.712 63.100 0.039 0.000 0.771 155 P CB 1.022 32.731 31.700 0.016 0.000 0.864 156 V N 0.287 120.255 119.914 0.090 0.000 2.963 156 V HA 0.707 4.826 4.120 -0.001 0.000 0.306 156 V C 0.589 176.690 176.094 0.013 0.000 1.077 156 V CA 0.273 62.584 62.300 0.019 0.000 1.124 156 V CB -0.316 31.514 31.823 0.012 0.000 0.987 156 V HN 1.047 nan 8.190 nan 0.000 0.487 157 G N 1.601 110.389 108.800 -0.019 0.000 2.760 157 G HA2 0.491 4.450 3.960 -0.001 0.000 0.540 157 G HA3 0.491 4.450 3.960 -0.001 0.000 0.540 157 G C 0.168 175.048 174.900 -0.034 0.000 1.476 157 G CA -0.188 44.902 45.100 -0.016 0.000 0.949 157 G HN 1.632 nan 8.290 nan 0.000 0.633 158 A N 1.737 124.541 122.820 -0.027 0.000 1.917 158 A HA 0.060 4.380 4.320 -0.001 0.000 0.219 158 A C 2.772 180.348 177.584 -0.014 0.000 1.182 158 A CA 3.179 55.200 52.037 -0.027 0.000 0.633 158 A CB -0.571 18.425 19.000 -0.006 0.000 0.819 158 A HN 2.284 nan 8.150 nan 0.000 0.448 159 S N -0.885 114.817 115.700 0.002 0.000 2.555 159 S HA 0.122 4.591 4.470 -0.001 0.000 0.230 159 S C 1.305 175.914 174.600 0.015 0.000 0.978 159 S CA 1.059 59.272 58.200 0.021 0.000 0.934 159 S CB -0.376 62.838 63.200 0.023 0.000 0.766 159 S HN 0.452 nan 8.310 nan 0.000 0.533 160 L N 0.467 121.681 121.223 -0.015 0.000 2.693 160 L HA 0.286 4.625 4.340 -0.001 0.000 0.235 160 L C 2.436 179.253 176.870 -0.088 0.000 1.127 160 L CA 0.235 55.059 54.840 -0.028 0.000 0.914 160 L CB -0.247 41.798 42.059 -0.023 0.000 1.193 160 L HN 0.337 nan 8.230 nan 0.000 0.502 161 Q N 1.351 121.058 119.800 -0.156 0.000 2.133 161 Q HA -0.219 4.120 4.340 -0.001 0.000 0.208 161 Q C 0.939 176.614 176.000 -0.543 0.000 0.991 161 Q CA 2.279 57.842 55.803 -0.400 0.000 0.867 161 Q CB -0.154 28.276 28.738 -0.514 0.000 0.911 161 Q HN 0.550 nan 8.270 nan 0.000 0.417 162 W N 1.221 122.476 121.300 -0.075 0.000 2.862 162 W HA 0.304 4.963 4.660 -0.002 0.000 0.426 162 W C -0.106 176.369 176.519 -0.073 0.000 0.950 162 W CA -0.198 57.091 57.345 -0.094 0.000 2.150 162 W CB 0.327 29.691 29.460 -0.160 0.000 1.161 162 W HN 0.060 nan 8.180 nan 0.000 0.696 163 T N -3.288 111.310 114.554 0.073 0.000 2.923 163 T HA 0.594 4.943 4.350 -0.001 0.000 0.281 163 T C 1.105 175.812 174.700 0.011 0.000 0.995 163 T CA -0.203 61.924 62.100 0.045 0.000 0.985 163 T CB 1.740 70.620 68.868 0.019 0.000 1.114 163 T HN 0.030 nan 8.240 nan 0.000 0.548 164 G N -1.146 107.657 108.800 0.005 0.000 3.284 164 G HA2 0.526 4.485 3.960 -0.001 0.000 0.236 164 G HA3 0.526 4.485 3.960 -0.001 0.000 0.236 164 G C 0.893 175.763 174.900 -0.050 0.000 1.158 164 G CA 0.031 45.122 45.100 -0.015 0.000 0.774 164 G HN 1.497 nan 8.290 nan 0.000 0.545 165 G N 0.144 108.908 108.800 -0.060 0.000 2.750 165 G HA2 0.057 4.016 3.960 -0.001 0.000 0.228 165 G HA3 0.057 4.016 3.960 -0.001 0.000 0.228 165 G C 0.320 175.173 174.900 -0.078 0.000 1.367 165 G CA -0.020 45.020 45.100 -0.100 0.000 0.871 165 G HN 1.444 nan 8.290 nan 0.000 0.560 166 S N -1.421 114.208 115.700 -0.118 0.000 2.713 166 S HA 0.566 5.035 4.470 -0.001 0.000 0.283 166 S C 0.981 175.542 174.600 -0.064 0.000 1.161 166 S CA 0.466 58.631 58.200 -0.059 0.000 0.999 166 S CB 1.653 64.817 63.200 -0.061 0.000 1.039 166 S HN 1.658 nan 8.310 nan 0.000 0.548 167 Y N 0.817 121.068 120.300 -0.083 0.000 2.151 167 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 167 Y C 2.471 178.297 175.900 -0.123 0.000 1.166 167 Y CA 2.419 60.477 58.100 -0.070 0.000 1.163 167 Y CB -0.426 38.023 38.460 -0.017 0.000 0.974 167 Y HN 0.981 nan 8.280 nan 0.000 0.511 168 E N 0.056 120.149 120.200 -0.177 0.000 2.070 168 E HA -0.307 4.042 4.350 -0.001 0.000 0.197 168 E C 1.786 177.982 176.600 -0.674 0.000 1.004 168 E CA 1.997 58.094 56.400 -0.505 0.000 0.805 168 E CB -0.421 28.924 29.700 -0.592 0.000 0.744 168 E HN 0.760 nan 8.360 nan 0.000 0.451 169 N N -0.338 118.011 118.700 -0.585 0.000 2.120 169 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 169 N C 2.021 177.248 175.510 -0.473 0.000 1.024 169 N CA 1.111 53.799 53.050 -0.604 0.000 0.852 169 N CB -0.065 38.111 38.487 -0.519 0.000 1.003 169 N HN 0.116 nan 8.380 nan 0.000 0.424 170 R N 0.589 120.847 120.500 -0.404 0.000 2.090 170 R HA -0.103 4.237 4.340 -0.001 0.000 0.228 170 R C 2.065 178.131 176.300 -0.389 0.000 1.110 170 R CA 0.983 56.884 56.100 -0.332 0.000 0.973 170 R CB -0.122 30.035 30.300 -0.239 0.000 0.869 170 R HN 0.254 nan 8.270 nan 0.000 0.440 171 E N 0.966 120.830 120.200 -0.560 0.000 2.051 171 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 171 E C 1.784 178.175 176.600 -0.347 0.000 0.991 171 E CA 1.418 57.536 56.400 -0.469 0.000 0.799 171 E CB -0.102 29.266 29.700 -0.553 0.000 0.748 171 E HN 0.037 nan 8.360 nan 0.000 0.449 172 V N -0.020 119.627 119.914 -0.445 0.000 2.427 172 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 172 V C 2.407 178.058 176.094 -0.739 0.000 1.051 172 V CA 1.350 63.303 62.300 -0.578 0.000 1.048 172 V CB -0.237 31.184 31.823 -0.669 0.000 0.666 172 V HN 0.202 nan 8.190 nan 0.000 0.456 173 V N 0.754 120.362 119.914 -0.511 0.000 2.343 173 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 173 V C 2.379 178.360 176.094 -0.188 0.000 1.051 173 V CA 2.126 64.241 62.300 -0.309 0.000 1.036 173 V CB -0.824 30.875 31.823 -0.206 0.000 0.654 173 V HN 0.572 nan 8.190 nan 0.000 0.451 174 N N 0.324 118.910 118.700 -0.189 0.000 2.104 174 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 174 N C 1.959 177.423 175.510 -0.077 0.000 1.024 174 N CA 1.426 54.410 53.050 -0.110 0.000 0.853 174 N CB -0.347 38.078 38.487 -0.103 0.000 1.008 174 N HN 0.511 nan 8.380 nan 0.000 0.424 175 R N -0.377 120.046 120.500 -0.127 0.000 2.092 175 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 175 R C 1.814 178.171 176.300 0.094 0.000 1.119 175 R CA 0.897 56.970 56.100 -0.044 0.000 0.970 175 R CB -0.299 29.957 30.300 -0.074 0.000 0.864 175 R HN 0.279 nan 8.270 nan 0.000 0.440 176 Y N 1.289 121.581 120.300 -0.015 0.000 2.200 176 Y HA -0.126 4.424 4.550 -0.001 0.000 0.290 176 Y C 2.100 178.000 175.900 0.000 0.000 1.137 176 Y CA 0.379 58.482 58.100 0.004 0.000 1.163 176 Y CB -0.766 37.688 38.460 -0.011 0.000 0.988 176 Y HN 0.038 nan 8.280 nan 0.000 0.518 177 N N 0.224 119.001 118.700 0.129 0.000 2.104 177 N HA -0.160 4.580 4.740 -0.001 0.000 0.190 177 N C 2.000 177.518 175.510 0.012 0.000 1.024 177 N CA 1.135 54.210 53.050 0.042 0.000 0.853 177 N CB -0.674 37.812 38.487 -0.002 0.000 1.008 177 N HN 0.314 nan 8.380 nan 0.000 0.424 178 L N 1.129 122.367 121.223 0.025 0.000 2.056 178 L HA -0.056 4.284 4.340 -0.001 0.000 0.207 178 L C 1.997 178.880 176.870 0.022 0.000 1.078 178 L CA 1.680 56.527 54.840 0.012 0.000 0.749 178 L CB -1.137 40.932 42.059 0.017 0.000 0.901 178 L HN 0.043 nan 8.230 nan 0.000 0.433 179 T N 0.065 114.659 114.554 0.066 0.000 2.684 179 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 179 T C 1.902 176.627 174.700 0.042 0.000 1.036 179 T CA 1.582 63.726 62.100 0.074 0.000 1.148 179 T CB -0.560 68.385 68.868 0.129 0.000 0.863 179 T HN 0.559 nan 8.240 nan 0.000 0.436 180 A N 0.785 123.622 122.820 0.028 0.000 1.877 180 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 180 A C 2.599 180.035 177.584 -0.247 0.000 1.186 180 A CA 1.378 53.365 52.037 -0.083 0.000 0.620 180 A CB -1.053 17.878 19.000 -0.115 0.000 0.822 180 A HN 0.342 nan 8.150 nan 0.000 0.443 181 V N 1.044 120.849 119.914 -0.182 0.000 2.287 181 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 181 V C 2.325 178.361 176.094 -0.097 0.000 1.053 181 V CA 2.272 64.475 62.300 -0.163 0.000 1.027 181 V CB -0.999 30.760 31.823 -0.106 0.000 0.646 181 V HN 0.558 nan 8.190 nan 0.000 0.447 182 N N 0.407 119.077 118.700 -0.050 0.000 2.166 182 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 182 N C 1.844 177.350 175.510 -0.008 0.000 1.019 182 N CA 1.624 54.663 53.050 -0.019 0.000 0.856 182 N CB -0.563 37.925 38.487 0.002 0.000 0.993 182 N HN 0.501 nan 8.380 nan 0.000 0.426 183 A N 1.034 123.851 122.820 -0.005 0.000 1.877 183 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 183 A C 2.334 179.934 177.584 0.027 0.000 1.186 183 A CA 0.960 53.015 52.037 0.031 0.000 0.620 183 A CB -0.693 18.356 19.000 0.082 0.000 0.822 183 A HN 0.211 nan 8.150 nan 0.000 0.443 184 I N -0.716 119.832 120.570 -0.037 0.000 2.127 184 I HA -0.276 3.893 4.170 -0.001 0.000 0.241 184 I C 2.709 178.852 176.117 0.043 0.000 1.075 184 I CA 1.350 62.646 61.300 -0.008 0.000 1.334 184 I CB -0.305 37.627 38.000 -0.114 0.000 1.040 184 I HN 0.245 nan 8.210 nan 0.000 0.405 185 R N 0.798 121.301 120.500 0.006 0.000 2.115 185 R HA -0.052 4.287 4.340 -0.001 0.000 0.230 185 R C 2.282 178.597 176.300 0.024 0.000 1.111 185 R CA 1.345 57.453 56.100 0.012 0.000 0.976 185 R CB -0.655 29.637 30.300 -0.013 0.000 0.870 185 R HN 0.378 nan 8.270 nan 0.000 0.445 186 A N 1.232 124.067 122.820 0.025 0.000 2.070 186 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 186 A C 2.179 179.787 177.584 0.039 0.000 1.159 186 A CA 1.846 53.900 52.037 0.028 0.000 0.656 186 A CB -0.660 18.356 19.000 0.027 0.000 0.800 186 A HN 0.483 nan 8.150 nan 0.000 0.453 187 T N -3.484 111.104 114.554 0.057 0.000 3.072 187 T HA 0.385 4.734 4.350 -0.001 0.000 0.266 187 T C 1.300 176.039 174.700 0.065 0.000 1.127 187 T CA 1.135 63.277 62.100 0.069 0.000 1.107 187 T CB -0.697 68.231 68.868 0.100 0.000 0.910 187 T HN 1.895 nan 8.240 nan 0.000 0.513 188 G N 0.464 109.298 108.800 0.057 0.000 2.693 188 G HA2 0.285 4.244 3.960 -0.001 0.000 0.226 188 G HA3 0.285 4.244 3.960 -0.001 0.000 0.226 188 G C 0.606 175.539 174.900 0.056 0.000 1.354 188 G CA -0.141 44.986 45.100 0.045 0.000 0.873 188 G HN 1.694 nan 8.290 nan 0.000 0.562 189 G N -0.596 108.228 108.800 0.041 0.000 2.614 189 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.303 189 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.303 189 G C 1.075 176.002 174.900 0.045 0.000 1.270 189 G CA 1.143 46.269 45.100 0.043 0.000 0.988 189 G HN 1.825 nan 8.290 nan 0.000 0.551 190 N N 1.567 120.304 118.700 0.062 0.000 2.364 190 N HA -0.072 4.668 4.740 -0.001 0.000 0.183 190 N C 1.906 177.450 175.510 0.056 0.000 1.022 190 N CA 1.303 54.388 53.050 0.058 0.000 0.883 190 N CB -0.415 38.123 38.487 0.085 0.000 0.965 190 N HN 0.484 nan 8.380 nan 0.000 0.438 191 N N 0.753 119.512 118.700 0.098 0.000 2.381 191 N HA -0.022 4.717 4.740 -0.001 0.000 0.182 191 N C 1.393 176.933 175.510 0.051 0.000 1.025 191 N CA 0.619 53.741 53.050 0.120 0.000 0.888 191 N CB -0.134 38.474 38.487 0.200 0.000 0.965 191 N HN 0.235 nan 8.380 nan 0.000 0.438 192 A N 0.059 122.895 122.820 0.026 0.000 2.066 192 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 192 A C 1.912 179.467 177.584 -0.049 0.000 1.157 192 A CA 1.742 53.776 52.037 -0.006 0.000 0.670 192 A CB -0.244 18.755 19.000 -0.001 0.000 0.804 192 A HN 0.428 nan 8.150 nan 0.000 0.453 193 T N -2.960 111.554 114.554 -0.068 0.000 3.016 193 T HA 0.225 4.575 4.350 -0.001 0.000 0.271 193 T C 0.705 175.256 174.700 -0.249 0.000 0.968 193 T CA -0.050 61.965 62.100 -0.142 0.000 0.891 193 T CB -0.261 68.547 68.868 -0.101 0.000 1.149 193 T HN 0.642 nan 8.240 nan 0.000 0.524 194 R N 0.609 121.010 120.500 -0.164 0.000 2.774 194 R HA 0.328 4.667 4.340 -0.001 0.000 0.269 194 R C -1.031 175.100 176.300 -0.282 0.000 1.068 194 R CA -0.466 55.532 56.100 -0.170 0.000 1.180 194 R CB 0.058 30.303 30.300 -0.092 0.000 1.077 194 R HN 0.203 nan 8.270 nan 0.000 0.513 195 Y N 0.879 121.150 120.300 -0.049 0.000 2.309 195 Y HA 0.384 4.933 4.550 -0.001 0.000 0.327 195 Y C 0.312 176.174 175.900 -0.065 0.000 1.172 195 Y CA -0.381 57.689 58.100 -0.050 0.000 1.280 195 Y CB 0.953 39.386 38.460 -0.043 0.000 1.234 195 Y HN 0.346 nan 8.280 nan 0.000 0.512 196 I N 3.845 124.451 120.570 0.060 0.000 2.533 196 I HA 0.350 4.519 4.170 -0.001 0.000 0.290 196 I C -0.773 175.349 176.117 0.007 0.000 1.056 196 I CA -0.749 60.557 61.300 0.012 0.000 1.057 196 I CB 1.860 39.829 38.000 -0.050 0.000 1.240 196 I HN 0.474 nan 8.210 nan 0.000 0.423 197 M N 6.360 125.970 119.600 0.016 0.000 2.264 197 M HA 0.554 5.033 4.480 -0.001 0.000 0.352 197 M C -0.687 175.602 176.300 -0.019 0.000 1.173 197 M CA -0.833 54.467 55.300 -0.000 0.000 1.075 197 M CB 1.872 34.491 32.600 0.032 0.000 1.621 197 M HN 0.428 nan 8.290 nan 0.000 0.457 198 V N 1.774 121.657 119.914 -0.052 0.000 2.709 198 V HA 0.805 4.924 4.120 -0.001 0.000 0.308 198 V C -2.952 173.094 176.094 -0.081 0.000 1.062 198 V CA -1.994 60.272 62.300 -0.056 0.000 0.901 198 V CB 1.753 33.537 31.823 -0.065 0.000 1.003 198 V HN 0.660 nan 8.190 nan 0.000 0.425 199 P HA 0.371 nan 4.420 nan 0.000 0.284 199 P C 0.095 177.337 177.300 -0.098 0.000 1.258 199 P CA 0.033 63.065 63.100 -0.113 0.000 0.824 199 P CB 1.559 33.176 31.700 -0.139 0.000 1.038 200 T N -0.223 114.275 114.554 -0.093 0.000 2.726 200 T HA 0.190 4.539 4.350 -0.001 0.000 0.294 200 T C 0.730 175.376 174.700 -0.090 0.000 1.013 200 T CA -0.788 61.277 62.100 -0.059 0.000 0.996 200 T CB 0.036 68.899 68.868 -0.007 0.000 1.016 200 T HN 0.397 nan 8.240 nan 0.000 0.529 201 L N 1.218 122.389 121.223 -0.086 0.000 2.540 201 L HA 0.348 4.687 4.340 -0.001 0.000 0.276 201 L C 1.250 178.054 176.870 -0.111 0.000 1.212 201 L CA 0.717 55.490 54.840 -0.113 0.000 0.893 201 L CB -0.442 41.542 42.059 -0.124 0.000 1.138 201 L HN 1.208 nan 8.230 nan 0.000 0.491 202 A N 3.605 126.341 122.820 -0.140 0.000 2.829 202 A HA -0.186 4.133 4.320 -0.001 0.000 0.267 202 A C 1.281 178.757 177.584 -0.180 0.000 1.370 202 A CA 1.277 53.219 52.037 -0.159 0.000 0.900 202 A CB -2.329 16.584 19.000 -0.145 0.000 1.044 202 A HN 2.578 nan 8.150 nan 0.000 0.691 203 A N -2.105 120.587 122.820 -0.214 0.000 2.771 203 A HA -0.046 4.274 4.320 -0.001 0.000 0.294 203 A C 1.023 178.539 177.584 -0.113 0.000 1.500 203 A CA 1.963 53.832 52.037 -0.280 0.000 0.829 203 A CB -2.368 16.179 19.000 -0.754 0.000 0.998 203 A HN 2.498 nan 8.150 nan 0.000 0.526 204 S N -1.153 114.528 115.700 -0.033 0.000 2.565 204 S HA 0.600 5.070 4.470 -0.001 0.000 0.274 204 S C 1.206 175.858 174.600 0.087 0.000 1.309 204 S CA 0.429 58.665 58.200 0.060 0.000 1.043 204 S CB 1.216 64.456 63.200 0.066 0.000 0.939 204 S HN 1.705 nan 8.310 nan 0.000 0.504 205 A N 4.995 127.893 122.820 0.129 0.000 2.275 205 A HA 0.269 4.588 4.320 -0.001 0.000 0.212 205 A C 0.947 178.603 177.584 0.120 0.000 1.201 205 A CA -0.237 51.888 52.037 0.148 0.000 0.843 205 A CB -0.692 18.414 19.000 0.177 0.000 0.873 205 A HN 0.938 nan 8.150 nan 0.000 0.492 206 M N -1.073 118.586 119.600 0.098 0.000 2.232 206 M HA 0.244 4.723 4.480 -0.001 0.000 0.321 206 M C 0.841 177.176 176.300 0.058 0.000 1.101 206 M CA 0.573 55.916 55.300 0.073 0.000 1.181 206 M CB 0.177 32.818 32.600 0.068 0.000 1.432 206 M HN 0.002 nan 8.290 nan 0.000 0.457 207 S N 1.261 116.985 115.700 0.039 0.000 2.370 207 S HA -0.156 4.313 4.470 -0.001 0.000 0.226 207 S C 1.630 176.244 174.600 0.022 0.000 1.033 207 S CA 2.097 60.310 58.200 0.022 0.000 1.011 207 S CB -0.812 62.395 63.200 0.013 0.000 0.852 207 S HN 0.913 nan 8.310 nan 0.000 0.457 208 T N 2.362 116.932 114.554 0.027 0.000 2.684 208 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 208 T C 2.394 177.111 174.700 0.028 0.000 1.036 208 T CA 1.997 64.113 62.100 0.026 0.000 1.148 208 T CB -0.907 67.976 68.868 0.025 0.000 0.863 208 T HN 0.798 nan 8.240 nan 0.000 0.436 209 T N 1.596 116.169 114.554 0.032 0.000 2.851 209 T HA 0.048 4.397 4.350 -0.001 0.000 0.262 209 T C 2.192 176.935 174.700 0.071 0.000 1.043 209 T CA 1.038 63.157 62.100 0.031 0.000 1.140 209 T CB -0.737 68.144 68.868 0.021 0.000 0.872 209 T HN 0.630 nan 8.240 nan 0.000 0.446 210 I N 0.453 121.084 120.570 0.102 0.000 2.315 210 I HA -0.023 4.147 4.170 -0.001 0.000 0.248 210 I C 2.044 178.205 176.117 0.073 0.000 1.117 210 I CA 1.306 62.714 61.300 0.180 0.000 1.404 210 I CB -0.707 37.400 38.000 0.177 0.000 1.071 210 I HN -0.018 nan 8.210 nan 0.000 0.419 211 N N 1.561 120.266 118.700 0.008 0.000 2.223 211 N HA -0.152 4.588 4.740 -0.001 0.000 0.185 211 N C 1.085 176.609 175.510 0.024 0.000 1.016 211 N CA 1.461 54.502 53.050 -0.016 0.000 0.863 211 N CB -0.373 38.108 38.487 -0.010 0.000 0.983 211 N HN 0.494 nan 8.380 nan 0.000 0.429 212 D N -0.174 120.251 120.400 0.043 0.000 2.349 212 D HA 0.063 4.703 4.640 -0.001 0.000 0.214 212 D C 0.148 176.470 176.300 0.036 0.000 1.063 212 D CA -0.272 53.753 54.000 0.042 0.000 0.847 212 D CB -0.011 40.809 40.800 0.033 0.000 0.933 212 D HN 0.100 nan 8.370 nan 0.000 0.513 213 L N 1.325 122.594 121.223 0.076 0.000 2.499 213 L HA 0.073 4.412 4.340 -0.001 0.000 0.273 213 L C -0.576 176.340 176.870 0.076 0.000 1.195 213 L CA 0.284 55.173 54.840 0.082 0.000 0.882 213 L CB 0.721 42.882 42.059 0.169 0.000 1.133 213 L HN -0.269 nan 8.230 nan 0.000 0.483 214 V N 6.733 126.666 119.914 0.032 0.000 2.409 214 V HA 0.339 4.458 4.120 -0.001 0.000 0.291 214 V C 0.062 176.165 176.094 0.015 0.000 1.020 214 V CA -0.810 61.508 62.300 0.029 0.000 0.848 214 V CB 1.555 33.385 31.823 0.011 0.000 0.990 214 V HN 0.498 nan 8.190 nan 0.000 0.430 215 I N 6.702 127.287 120.570 0.024 0.000 2.436 215 I HA 0.221 4.391 4.170 -0.001 0.000 0.289 215 I C -2.084 174.030 176.117 -0.005 0.000 1.083 215 I CA -2.325 58.976 61.300 0.002 0.000 1.372 215 I CB 0.667 38.673 38.000 0.010 0.000 1.408 215 I HN 0.376 nan 8.210 nan 0.000 0.516 216 P HA -0.022 nan 4.420 nan 0.000 0.258 216 P C 0.295 177.587 177.300 -0.015 0.000 1.172 216 P CA 0.479 63.569 63.100 -0.017 0.000 0.762 216 P CB 0.141 31.823 31.700 -0.029 0.000 0.764 217 N N 2.259 120.955 118.700 -0.007 0.000 2.678 217 N HA -0.263 4.476 4.740 -0.001 0.000 0.250 217 N C 0.308 175.815 175.510 -0.005 0.000 1.136 217 N CA 1.228 54.274 53.050 -0.006 0.000 0.757 217 N CB -1.955 36.525 38.487 -0.011 0.000 1.135 217 N HN 0.539 nan 8.380 nan 0.000 0.565 218 N N -0.117 118.582 118.700 -0.001 0.000 2.708 218 N HA -0.199 4.540 4.740 -0.001 0.000 0.251 218 N C -0.908 174.600 175.510 -0.004 0.000 1.123 218 N CA 1.342 54.394 53.050 0.003 0.000 0.739 218 N CB -0.709 37.782 38.487 0.006 0.000 1.113 218 N HN 0.537 nan 8.380 nan 0.000 0.561 219 D N -0.257 120.135 120.400 -0.014 0.000 2.502 219 D HA 0.040 4.679 4.640 -0.001 0.000 0.249 219 D C 1.198 177.485 176.300 -0.020 0.000 1.188 219 D CA 0.989 54.974 54.000 -0.026 0.000 0.890 219 D CB 0.437 41.214 40.800 -0.039 0.000 1.140 219 D HN 0.398 nan 8.370 nan 0.000 0.505 220 S N 3.786 119.476 115.700 -0.017 0.000 2.515 220 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 220 S C 1.178 175.788 174.600 0.016 0.000 0.987 220 S CA 0.467 58.668 58.200 0.002 0.000 0.936 220 S CB 0.107 63.311 63.200 0.007 0.000 0.766 220 S HN 0.397 nan 8.310 nan 0.000 0.528 221 K N 1.322 121.703 120.400 -0.032 0.000 2.410 221 K HA 0.338 4.657 4.320 -0.001 0.000 0.200 221 K C -0.289 176.327 176.600 0.027 0.000 1.023 221 K CA -0.030 56.226 56.287 -0.053 0.000 1.149 221 K CB 0.494 32.794 32.500 -0.335 0.000 0.859 221 K HN 0.295 nan 8.250 nan 0.000 0.514 222 V N 2.215 122.134 119.914 0.008 0.000 2.509 222 V HA 0.334 4.453 4.120 -0.001 0.000 0.284 222 V C 0.291 176.377 176.094 -0.013 0.000 1.047 222 V CA -0.619 61.676 62.300 -0.008 0.000 0.952 222 V CB 1.471 33.271 31.823 -0.040 0.000 0.988 222 V HN 0.051 nan 8.190 nan 0.000 0.469 223 I N 4.210 124.763 120.570 -0.029 0.000 2.474 223 I HA 0.410 4.579 4.170 -0.001 0.000 0.294 223 I C -0.296 175.740 176.117 -0.135 0.000 1.005 223 I CA -0.881 60.375 61.300 -0.073 0.000 1.113 223 I CB 2.138 40.111 38.000 -0.044 0.000 1.289 223 I HN 0.259 nan 8.210 nan 0.000 0.436 224 V N 4.200 123.970 119.914 -0.241 0.000 2.614 224 V HA 0.134 4.253 4.120 -0.001 0.000 0.291 224 V C 0.424 176.409 176.094 -0.182 0.000 1.049 224 V CA -0.122 61.988 62.300 -0.318 0.000 1.038 224 V CB 1.431 32.831 31.823 -0.707 0.000 0.980 224 V HN 0.784 nan 8.190 nan 0.000 0.481 225 S N 5.987 121.609 115.700 -0.130 0.000 2.433 225 S HA 0.715 5.184 4.470 -0.001 0.000 0.310 225 S C -0.861 173.697 174.600 -0.069 0.000 1.097 225 S CA -0.619 57.548 58.200 -0.055 0.000 1.103 225 S CB 0.073 63.260 63.200 -0.021 0.000 0.992 225 S HN 0.540 nan 8.310 nan 0.000 0.469 226 L N 4.888 126.122 121.223 0.019 0.000 2.354 226 L HA 0.573 4.912 4.340 -0.001 0.000 0.269 226 L C -0.452 176.555 176.870 0.229 0.000 1.005 226 L CA -0.924 53.947 54.840 0.052 0.000 0.819 226 L CB 2.096 44.218 42.059 0.105 0.000 1.311 226 L HN 0.712 nan 8.230 nan 0.000 0.423 227 H N 3.406 122.501 119.070 0.041 0.000 2.539 227 H HA 0.508 5.063 4.556 -0.001 0.000 0.332 227 H C -0.823 174.552 175.328 0.078 0.000 1.031 227 H CA -0.693 55.356 56.048 0.001 0.000 1.206 227 H CB 1.815 31.587 29.762 0.017 0.000 1.446 227 H HN 0.403 nan 8.280 nan 0.000 0.496 228 M N 4.216 123.897 119.600 0.135 0.000 1.986 228 M HA 0.152 4.631 4.480 -0.001 0.000 0.247 228 M C -1.319 175.101 176.300 0.201 0.000 0.851 228 M CA -0.520 54.927 55.300 0.246 0.000 0.785 228 M CB 0.931 33.741 32.600 0.350 0.000 1.554 228 M HN 0.573 nan 8.290 nan 0.000 0.361 229 Y N 0.907 121.338 120.300 0.219 0.000 2.603 229 Y HA 0.224 4.773 4.550 -0.001 0.000 0.341 229 Y C 0.368 176.416 175.900 0.247 0.000 1.272 229 Y CA -0.042 58.164 58.100 0.176 0.000 1.891 229 Y CB -0.144 38.390 38.460 0.124 0.000 1.910 229 Y HN 0.381 nan 8.280 nan 0.000 0.432 230 S N 3.699 119.674 115.700 0.458 0.000 2.537 230 S HA 0.489 4.958 4.470 -0.001 0.000 0.301 230 S C -2.603 172.307 174.600 0.518 0.000 1.092 230 S CA -1.634 56.799 58.200 0.387 0.000 1.048 230 S CB 1.631 64.971 63.200 0.233 0.000 1.053 230 S HN 0.215 nan 8.310 nan 0.000 0.501 231 P HA 0.150 nan 4.420 nan 0.000 0.282 231 P C 0.179 177.649 177.300 0.282 0.000 1.249 231 P CA -0.525 62.782 63.100 0.345 0.000 0.806 231 P CB 0.560 32.507 31.700 0.411 0.000 0.984 232 Y N 2.743 123.053 120.300 0.016 0.000 2.069 232 Y HA -0.303 4.246 4.550 -0.001 0.000 0.278 232 Y C 1.815 177.619 175.900 -0.160 0.000 1.175 232 Y CA 1.968 59.948 58.100 -0.201 0.000 1.134 232 Y CB -1.041 37.070 38.460 -0.580 0.000 0.965 232 Y HN 0.137 nan 8.280 nan 0.000 0.498 233 F N -1.032 118.898 119.950 -0.035 0.000 2.113 233 F HA -0.151 4.375 4.527 -0.001 0.000 0.297 233 F C 2.274 178.026 175.800 -0.080 0.000 1.103 233 F CA 1.749 59.672 58.000 -0.129 0.000 1.248 233 F CB -1.320 37.729 39.000 0.081 0.000 0.999 233 F HN 0.197 nan 8.300 nan 0.000 0.475 234 F N 0.700 120.732 119.950 0.138 0.000 2.084 234 F HA -0.086 4.440 4.527 -0.001 0.000 0.296 234 F C 2.316 178.068 175.800 -0.081 0.000 1.111 234 F CA 1.527 59.565 58.000 0.063 0.000 1.224 234 F CB -0.830 38.267 39.000 0.163 0.000 0.991 234 F HN -0.102 nan 8.300 nan 0.000 0.471 235 A N -0.192 122.551 122.820 -0.128 0.000 1.929 235 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 235 A C 2.273 179.725 177.584 -0.219 0.000 1.176 235 A CA 1.880 53.784 52.037 -0.222 0.000 0.628 235 A CB -0.565 18.496 19.000 0.100 0.000 0.816 235 A HN 0.607 nan 8.150 nan 0.000 0.444 236 M N -2.030 117.406 119.600 -0.273 0.000 2.669 236 M HA 0.171 4.650 4.480 -0.001 0.000 0.248 236 M C -0.490 175.564 176.300 -0.409 0.000 1.382 236 M CA 0.100 55.238 55.300 -0.271 0.000 1.158 236 M CB 0.862 33.346 32.600 -0.194 0.000 1.371 236 M HN 0.156 nan 8.290 nan 0.000 0.540 237 D N 1.524 121.570 120.400 -0.590 0.000 2.317 237 D HA 0.053 4.693 4.640 -0.001 0.000 0.252 237 D C 0.773 176.963 176.300 -0.182 0.000 1.174 237 D CA 0.033 53.803 54.000 -0.383 0.000 0.866 237 D CB 1.321 41.922 40.800 -0.332 0.000 1.127 237 D HN 0.290 nan 8.370 nan 0.000 0.467 238 I N 4.141 124.639 120.570 -0.120 0.000 2.493 238 I HA -0.149 4.020 4.170 -0.001 0.000 0.254 238 I C 1.099 177.186 176.117 -0.050 0.000 1.160 238 I CA 1.083 62.324 61.300 -0.097 0.000 1.445 238 I CB -0.077 37.883 38.000 -0.068 0.000 1.086 238 I HN 0.343 nan 8.210 nan 0.000 0.433 239 N N 0.694 119.391 118.700 -0.006 0.000 2.276 239 N HA 0.198 4.937 4.740 -0.001 0.000 0.212 239 N C 0.552 176.085 175.510 0.037 0.000 1.127 239 N CA 0.410 53.471 53.050 0.018 0.000 0.834 239 N CB 0.378 38.889 38.487 0.040 0.000 1.014 239 N HN 0.372 nan 8.380 nan 0.000 0.491 240 G N -0.256 108.573 108.800 0.048 0.000 2.491 240 G HA2 0.218 4.177 3.960 -0.001 0.000 0.327 240 G HA3 0.218 4.177 3.960 -0.001 0.000 0.327 240 G C -0.065 174.873 174.900 0.064 0.000 1.189 240 G CA -0.249 44.910 45.100 0.098 0.000 0.956 240 G HN -0.026 nan 8.290 nan 0.000 0.491 241 T N -1.343 113.270 114.554 0.098 0.000 2.934 241 T HA 0.096 4.446 4.350 -0.001 0.000 0.321 241 T C 1.570 176.394 174.700 0.208 0.000 1.080 241 T CA 0.923 63.105 62.100 0.137 0.000 1.132 241 T CB 0.322 69.292 68.868 0.169 0.000 1.039 241 T HN 1.042 nan 8.240 nan 0.000 0.543 242 S N 1.986 117.806 115.700 0.199 0.000 2.554 242 S HA 0.340 4.809 4.470 -0.001 0.000 0.226 242 S C 0.402 175.272 174.600 0.451 0.000 0.980 242 S CA -0.651 57.696 58.200 0.245 0.000 0.939 242 S CB 0.402 63.661 63.200 0.098 0.000 0.832 242 S HN 0.468 nan 8.310 nan 0.000 0.486 243 S N 1.423 117.349 115.700 0.376 0.000 2.565 243 S HA 0.694 5.164 4.470 -0.001 0.000 0.290 243 S C -1.371 173.300 174.600 0.117 0.000 1.150 243 S CA -0.664 57.683 58.200 0.245 0.000 1.058 243 S CB 0.862 64.129 63.200 0.110 0.000 1.032 243 S HN 0.662 nan 8.310 nan 0.000 0.510 244 W N 0.667 121.807 121.300 -0.266 0.000 3.439 244 W HA 0.564 5.223 4.660 -0.002 0.000 0.323 244 W C 0.180 176.570 176.519 -0.214 0.000 1.174 244 W CA -0.132 56.942 57.345 -0.450 0.000 1.224 244 W CB 1.262 30.026 29.460 -1.161 0.000 1.348 244 W HN 0.828 nan 8.180 nan 0.000 0.498 245 G N 2.423 110.743 108.800 -0.801 0.000 3.288 245 G HA2 0.016 3.976 3.960 -0.001 0.000 0.219 245 G HA3 0.016 3.976 3.960 -0.001 0.000 0.219 245 G C -0.006 174.554 174.900 -0.567 0.000 0.944 245 G CA -0.039 44.682 45.100 -0.631 0.000 0.854 245 G HN 0.913 nan 8.290 nan 0.000 0.632 246 S N -0.035 115.329 115.700 -0.559 0.000 2.617 246 S HA 0.399 4.868 4.470 -0.001 0.000 0.259 246 S C 0.956 175.344 174.600 -0.352 0.000 1.301 246 S CA 0.498 58.497 58.200 -0.335 0.000 0.984 246 S CB 1.345 64.417 63.200 -0.213 0.000 0.954 246 S HN -0.044 nan 8.310 nan 0.000 0.572 247 D N -0.082 120.200 120.400 -0.198 0.000 2.144 247 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 247 D C 1.511 177.724 176.300 -0.145 0.000 0.984 247 D CA 1.526 55.432 54.000 -0.158 0.000 0.834 247 D CB -0.487 40.266 40.800 -0.077 0.000 0.955 247 D HN 0.753 nan 8.370 nan 0.000 0.465 248 Y N 1.896 122.068 120.300 -0.213 0.000 2.181 248 Y HA -0.196 4.353 4.550 -0.002 0.000 0.288 248 Y C 1.745 177.504 175.900 -0.236 0.000 1.146 248 Y CA 1.611 59.603 58.100 -0.180 0.000 1.164 248 Y CB -0.086 38.287 38.460 -0.144 0.000 0.982 248 Y HN -0.178 nan 8.280 nan 0.000 0.515 249 D N 0.344 120.502 120.400 -0.404 0.000 2.104 249 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 249 D C 2.002 177.973 176.300 -0.548 0.000 0.994 249 D CA 1.820 55.418 54.000 -0.671 0.000 0.830 249 D CB -0.185 39.740 40.800 -1.459 0.000 0.959 249 D HN 0.432 nan 8.370 nan 0.000 0.452 250 K N 0.402 120.427 120.400 -0.625 0.000 2.025 250 K HA -0.069 4.250 4.320 -0.001 0.000 0.207 250 K C 2.266 178.774 176.600 -0.153 0.000 1.049 250 K CA 1.056 57.062 56.287 -0.469 0.000 0.933 250 K CB -0.234 31.872 32.500 -0.656 0.000 0.714 250 K HN -0.056 nan 8.250 nan 0.000 0.438 251 S N 0.696 116.274 115.700 -0.204 0.000 2.370 251 S HA -0.159 4.310 4.470 -0.001 0.000 0.226 251 S C 2.007 176.497 174.600 -0.184 0.000 1.033 251 S CA 1.863 59.977 58.200 -0.144 0.000 1.011 251 S CB -0.205 62.907 63.200 -0.148 0.000 0.852 251 S HN 0.215 nan 8.310 nan 0.000 0.457 252 S N 1.319 116.813 115.700 -0.342 0.000 2.368 252 S HA -0.019 4.451 4.470 -0.001 0.000 0.224 252 S C 1.707 176.192 174.600 -0.192 0.000 1.029 252 S CA 1.195 59.205 58.200 -0.317 0.000 0.988 252 S CB -0.564 62.333 63.200 -0.506 0.000 0.838 252 S HN 0.447 nan 8.310 nan 0.000 0.462 253 L N 2.416 123.566 121.223 -0.121 0.000 2.027 253 L HA -0.095 4.244 4.340 -0.001 0.000 0.206 253 L C 1.597 178.237 176.870 -0.382 0.000 1.074 253 L CA 1.836 56.537 54.840 -0.232 0.000 0.745 253 L CB -0.915 41.177 42.059 0.055 0.000 0.898 253 L HN 0.074 nan 8.230 nan 0.000 0.433 254 D N -1.034 119.338 120.400 -0.046 0.000 2.133 254 D HA -0.237 4.402 4.640 -0.001 0.000 0.192 254 D C 2.386 178.664 176.300 -0.038 0.000 1.001 254 D CA 1.683 55.706 54.000 0.038 0.000 0.844 254 D CB -0.338 40.516 40.800 0.091 0.000 0.944 254 D HN 0.363 nan 8.370 nan 0.000 0.447 255 S N -0.354 115.298 115.700 -0.081 0.000 2.383 255 S HA -0.140 4.329 4.470 -0.001 0.000 0.227 255 S C 1.721 176.286 174.600 -0.060 0.000 1.026 255 S CA 0.972 59.140 58.200 -0.053 0.000 0.981 255 S CB -0.051 63.113 63.200 -0.060 0.000 0.818 255 S HN 0.243 nan 8.310 nan 0.000 0.472 256 E N -0.152 119.950 120.200 -0.165 0.000 2.085 256 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 256 E C 1.723 178.306 176.600 -0.027 0.000 0.994 256 E CA 1.367 57.673 56.400 -0.155 0.000 0.801 256 E CB -0.256 29.262 29.700 -0.303 0.000 0.743 256 E HN 0.555 nan 8.360 nan 0.000 0.453 257 F N 1.594 121.551 119.950 0.011 0.000 2.186 257 F HA -0.110 4.416 4.527 -0.002 0.000 0.299 257 F C 1.981 177.821 175.800 0.067 0.000 1.090 257 F CA 0.741 58.754 58.000 0.022 0.000 1.307 257 F CB -0.698 38.281 39.000 -0.035 0.000 1.019 257 F HN -0.075 nan 8.300 nan 0.000 0.489 258 D N 0.305 120.824 120.400 0.198 0.000 2.149 258 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 258 D C 2.364 178.761 176.300 0.163 0.000 0.990 258 D CA 1.421 55.514 54.000 0.155 0.000 0.839 258 D CB -0.523 40.321 40.800 0.074 0.000 0.948 258 D HN 0.237 nan 8.370 nan 0.000 0.460 259 A N 0.419 123.311 122.820 0.119 0.000 1.930 259 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 259 A C 2.485 180.122 177.584 0.089 0.000 1.175 259 A CA 1.040 53.124 52.037 0.079 0.000 0.627 259 A CB -0.513 18.521 19.000 0.056 0.000 0.815 259 A HN 0.160 nan 8.150 nan 0.000 0.443 260 V N -1.686 118.335 119.914 0.178 0.000 2.379 260 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 260 V C 2.292 178.515 176.094 0.214 0.000 1.044 260 V CA 1.812 64.252 62.300 0.234 0.000 1.036 260 V CB -1.018 30.987 31.823 0.302 0.000 0.664 260 V HN 0.702 nan 8.190 nan 0.000 0.453 261 Y N 1.975 122.339 120.300 0.107 0.000 2.145 261 Y HA -0.306 4.243 4.550 -0.001 0.000 0.286 261 Y C 2.552 178.473 175.900 0.035 0.000 1.145 261 Y CA 2.391 60.535 58.100 0.073 0.000 1.148 261 Y CB -0.302 38.192 38.460 0.057 0.000 0.981 261 Y HN 0.419 nan 8.280 nan 0.000 0.507 262 N N 0.128 118.900 118.700 0.119 0.000 2.142 262 N HA -0.224 4.515 4.740 -0.001 0.000 0.186 262 N C 1.810 177.240 175.510 -0.133 0.000 1.023 262 N CA 1.664 54.718 53.050 0.006 0.000 0.852 262 N CB -0.301 38.214 38.487 0.046 0.000 0.998 262 N HN 0.186 nan 8.380 nan 0.000 0.424 263 K N -1.043 119.232 120.400 -0.210 0.000 2.062 263 K HA 0.029 4.348 4.320 -0.001 0.000 0.205 263 K C 0.826 177.109 176.600 -0.529 0.000 1.051 263 K CA 1.504 57.511 56.287 -0.467 0.000 0.941 263 K CB -0.247 31.800 32.500 -0.754 0.000 0.719 263 K HN 0.247 nan 8.250 nan 0.000 0.440 264 F N -1.344 118.563 119.950 -0.072 0.000 2.495 264 F HA 0.186 4.713 4.527 -0.001 0.000 0.271 264 F C 2.071 177.779 175.800 -0.154 0.000 0.889 264 F CA 0.134 58.084 58.000 -0.084 0.000 1.129 264 F CB -0.684 38.288 39.000 -0.046 0.000 1.169 264 F HN -0.296 nan 8.300 nan 0.000 0.781 265 V N 1.857 121.768 119.914 -0.004 0.000 2.282 265 V HA -0.328 3.791 4.120 -0.001 0.000 0.249 265 V C 2.273 178.164 176.094 -0.338 0.000 1.057 265 V CA 2.506 64.704 62.300 -0.169 0.000 1.032 265 V CB -1.121 30.587 31.823 -0.192 0.000 0.645 265 V HN 0.425 nan 8.190 nan 0.000 0.447 266 K N 0.727 120.748 120.400 -0.633 0.000 2.439 266 K HA -0.104 4.215 4.320 -0.001 0.000 0.197 266 K C 1.154 177.630 176.600 -0.207 0.000 1.041 266 K CA 1.906 57.883 56.287 -0.516 0.000 0.970 266 K CB -0.469 31.675 32.500 -0.593 0.000 0.773 266 K HN 0.579 nan 8.250 nan 0.000 0.479 267 N N 0.103 118.714 118.700 -0.148 0.000 2.270 267 N HA 0.122 4.861 4.740 -0.001 0.000 0.198 267 N C 0.314 175.807 175.510 -0.029 0.000 1.117 267 N CA 0.271 53.283 53.050 -0.064 0.000 0.845 267 N CB 1.107 39.569 38.487 -0.042 0.000 0.980 267 N HN 0.453 nan 8.380 nan 0.000 0.486 268 G N 1.258 110.034 108.800 -0.040 0.000 2.176 268 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.253 268 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.253 268 G C 0.217 175.120 174.900 0.005 0.000 0.979 268 G CA -0.261 44.830 45.100 -0.015 0.000 0.641 268 G HN 0.317 nan 8.290 nan 0.000 0.530 269 R N 1.277 121.795 120.500 0.030 0.000 2.196 269 R HA 0.715 5.055 4.340 -0.001 0.000 0.340 269 R C 0.697 176.999 176.300 0.004 0.000 1.043 269 R CA 0.473 56.598 56.100 0.042 0.000 0.883 269 R CB 0.139 30.525 30.300 0.144 0.000 1.078 269 R HN 0.769 nan 8.270 nan 0.000 0.462 270 A N 3.308 126.107 122.820 -0.036 0.000 2.386 270 A HA 0.542 4.861 4.320 -0.001 0.000 0.248 270 A C -0.749 176.775 177.584 -0.099 0.000 1.082 270 A CA -0.429 51.574 52.037 -0.057 0.000 0.789 270 A CB 0.841 19.800 19.000 -0.068 0.000 1.025 270 A HN 0.527 nan 8.150 nan 0.000 0.490 271 V N 1.807 121.673 119.914 -0.079 0.000 2.733 271 V HA 0.407 4.526 4.120 -0.001 0.000 0.306 271 V C -0.636 175.426 176.094 -0.053 0.000 1.084 271 V CA -0.550 61.697 62.300 -0.089 0.000 0.905 271 V CB 1.689 33.489 31.823 -0.038 0.000 1.010 271 V HN 0.668 nan 8.190 nan 0.000 0.424 272 V N 5.546 125.433 119.914 -0.044 0.000 2.417 272 V HA 0.470 4.590 4.120 -0.001 0.000 0.291 272 V C 0.042 176.162 176.094 0.043 0.000 1.024 272 V CA -0.445 61.850 62.300 -0.008 0.000 0.861 272 V CB 1.914 33.730 31.823 -0.012 0.000 0.985 272 V HN 0.727 nan 8.190 nan 0.000 0.436 273 I N 4.648 125.260 120.570 0.069 0.000 2.260 273 I HA 0.189 4.358 4.170 -0.001 0.000 0.297 273 I C 1.668 177.840 176.117 0.091 0.000 1.143 273 I CA 0.204 61.574 61.300 0.116 0.000 1.271 273 I CB 0.583 38.681 38.000 0.162 0.000 1.461 273 I HN 0.793 nan 8.210 nan 0.000 0.530 274 G N 5.246 114.121 108.800 0.125 0.000 2.534 274 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.217 274 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.217 274 G C 0.525 175.338 174.900 -0.144 0.000 1.128 274 G CA 0.298 45.434 45.100 0.060 0.000 0.784 274 G HN 0.597 nan 8.290 nan 0.000 0.542 275 E N -0.758 119.237 120.200 -0.341 0.000 2.308 275 E HA 0.538 4.887 4.350 -0.001 0.000 0.275 275 E C -0.752 175.386 176.600 -0.771 0.000 0.890 275 E CA -0.754 55.296 56.400 -0.583 0.000 0.754 275 E CB 2.228 31.371 29.700 -0.929 0.000 1.207 275 E HN 0.220 nan 8.360 nan 0.000 0.426 276 M N 0.322 119.373 119.600 -0.915 0.000 3.419 276 M HA 0.851 5.330 4.480 -0.001 0.000 0.287 276 M C -0.404 175.235 176.300 -1.102 0.000 1.333 276 M CA -0.518 54.117 55.300 -1.108 0.000 0.843 276 M CB 0.952 33.188 32.600 -0.606 0.000 1.686 276 M HN 0.590 nan 8.290 nan 0.000 0.491 277 G N -0.211 108.049 108.800 -0.899 0.000 2.361 277 G HA2 0.544 4.504 3.960 -0.001 0.000 0.331 277 G HA3 0.544 4.504 3.960 -0.001 0.000 0.331 277 G C -1.623 173.151 174.900 -0.210 0.000 1.324 277 G CA -0.319 43.990 45.100 -1.318 0.000 0.984 277 G HN 1.929 nan 8.290 nan 0.000 0.586 278 S N -1.057 114.603 115.700 -0.065 0.000 2.568 278 S HA 0.812 5.281 4.470 -0.001 0.000 0.293 278 S C 0.254 174.778 174.600 -0.128 0.000 1.089 278 S CA -0.276 57.933 58.200 0.016 0.000 0.945 278 S CB 1.752 64.922 63.200 -0.049 0.000 1.077 278 S HN 1.801 nan 8.310 nan 0.000 0.485 279 I N -0.292 119.967 120.570 -0.519 0.000 3.021 279 I HA 0.530 4.699 4.170 -0.001 0.000 0.303 279 I C 0.016 175.936 176.117 -0.328 0.000 1.044 279 I CA -0.792 60.141 61.300 -0.612 0.000 1.266 279 I CB 0.495 38.052 38.000 -0.739 0.000 1.447 279 I HN 0.605 nan 8.210 nan 0.000 0.593 280 N N 2.424 120.963 118.700 -0.268 0.000 2.469 280 N HA 0.192 4.931 4.740 -0.001 0.000 0.239 280 N C -0.658 174.750 175.510 -0.170 0.000 1.053 280 N CA -0.195 52.755 53.050 -0.166 0.000 0.937 280 N CB 0.402 38.808 38.487 -0.135 0.000 1.163 280 N HN 0.561 nan 8.380 nan 0.000 0.509 281 K N 2.303 122.612 120.400 -0.150 0.000 2.814 281 K HA 0.140 4.459 4.320 -0.001 0.000 0.213 281 K C -0.082 176.488 176.600 -0.050 0.000 1.113 281 K CA -0.389 55.830 56.287 -0.113 0.000 1.145 281 K CB -0.111 32.310 32.500 -0.131 0.000 0.948 281 K HN 0.436 nan 8.250 nan 0.000 0.464 282 N N 2.712 121.389 118.700 -0.039 0.000 2.740 282 N HA -0.168 4.571 4.740 -0.001 0.000 0.248 282 N C -1.384 174.140 175.510 0.024 0.000 1.062 282 N CA 0.811 53.857 53.050 -0.006 0.000 0.704 282 N CB -1.217 37.265 38.487 -0.008 0.000 0.968 282 N HN 0.548 nan 8.380 nan 0.000 0.547 283 N N -2.426 116.299 118.700 0.042 0.000 2.703 283 N HA 0.238 4.977 4.740 -0.001 0.000 0.283 283 N C 0.492 176.082 175.510 0.134 0.000 1.851 283 N CA -0.164 52.944 53.050 0.097 0.000 0.826 283 N CB -0.075 38.490 38.487 0.131 0.000 1.239 283 N HN -0.020 nan 8.380 nan 0.000 0.495 284 T N -0.006 114.611 114.554 0.104 0.000 2.746 284 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 284 T C 1.892 176.679 174.700 0.144 0.000 1.039 284 T CA 1.916 64.083 62.100 0.113 0.000 1.142 284 T CB -0.071 68.845 68.868 0.079 0.000 0.866 284 T HN 0.588 nan 8.240 nan 0.000 0.444 285 A N 1.543 124.444 122.820 0.135 0.000 1.877 285 A HA 0.136 4.455 4.320 -0.001 0.000 0.216 285 A C 2.681 180.383 177.584 0.196 0.000 1.186 285 A CA 1.896 54.018 52.037 0.142 0.000 0.620 285 A CB -1.224 17.844 19.000 0.113 0.000 0.822 285 A HN 0.504 nan 8.150 nan 0.000 0.443 286 A N -0.206 122.757 122.820 0.239 0.000 1.908 286 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 286 A C 2.258 180.085 177.584 0.404 0.000 1.181 286 A CA 1.725 53.953 52.037 0.318 0.000 0.627 286 A CB -0.493 18.759 19.000 0.419 0.000 0.818 286 A HN 0.568 nan 8.150 nan 0.000 0.445 287 R N -0.955 119.810 120.500 0.442 0.000 2.092 287 R HA -0.041 4.298 4.340 -0.001 0.000 0.231 287 R C 2.026 178.534 176.300 0.348 0.000 1.119 287 R CA 1.260 57.637 56.100 0.461 0.000 0.970 287 R CB -0.526 29.973 30.300 0.331 0.000 0.864 287 R HN 0.379 nan 8.270 nan 0.000 0.440 288 V N 0.652 120.715 119.914 0.248 0.000 2.343 288 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 288 V C 2.080 178.304 176.094 0.216 0.000 1.051 288 V CA 2.200 64.616 62.300 0.194 0.000 1.036 288 V CB -0.451 31.455 31.823 0.138 0.000 0.654 288 V HN 0.427 nan 8.190 nan 0.000 0.451 289 T N -1.209 113.493 114.554 0.246 0.000 2.708 289 T HA -0.233 4.116 4.350 -0.001 0.000 0.266 289 T C 1.862 176.718 174.700 0.261 0.000 1.037 289 T CA 1.768 64.040 62.100 0.288 0.000 1.146 289 T CB -0.428 68.645 68.868 0.342 0.000 0.865 289 T HN 0.625 nan 8.240 nan 0.000 0.435 290 H N 1.392 120.463 119.070 0.000 0.000 2.293 290 H HA 0.017 4.572 4.556 -0.001 0.000 0.300 290 H C 2.431 177.722 175.328 -0.062 0.000 1.082 290 H CA 1.678 57.404 56.048 -0.536 0.000 1.308 290 H CB -0.356 29.032 29.762 -0.624 0.000 1.375 290 H HN 0.331 nan 8.280 nan 0.000 0.495 291 A N 0.970 123.913 122.820 0.205 0.000 1.908 291 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 291 A C 2.434 180.216 177.584 0.330 0.000 1.181 291 A CA 1.900 54.140 52.037 0.339 0.000 0.627 291 A CB -0.672 18.569 19.000 0.402 0.000 0.818 291 A HN 0.701 nan 8.150 nan 0.000 0.445 292 E N -1.964 118.372 120.200 0.226 0.000 2.072 292 E HA -0.204 4.145 4.350 -0.001 0.000 0.190 292 E C 1.860 178.554 176.600 0.157 0.000 0.982 292 E CA 1.138 57.640 56.400 0.170 0.000 0.803 292 E CB -0.301 29.484 29.700 0.141 0.000 0.755 292 E HN 0.704 nan 8.360 nan 0.000 0.453 293 Y N -0.290 120.060 120.300 0.083 0.000 2.242 293 Y HA -0.265 4.284 4.550 -0.002 0.000 0.291 293 Y C 2.056 178.023 175.900 0.111 0.000 1.137 293 Y CA 1.855 60.021 58.100 0.110 0.000 1.181 293 Y CB -0.302 38.297 38.460 0.232 0.000 0.989 293 Y HN 0.188 nan 8.280 nan 0.000 0.527 294 Y N 0.295 120.612 120.300 0.028 0.000 2.097 294 Y HA -0.320 4.230 4.550 -0.001 0.000 0.282 294 Y C 2.507 178.437 175.900 0.049 0.000 1.152 294 Y CA 1.757 59.908 58.100 0.086 0.000 1.136 294 Y CB -1.085 37.339 38.460 -0.059 0.000 0.975 294 Y HN 0.165 nan 8.280 nan 0.000 0.498 295 A N 0.793 123.807 122.820 0.323 0.000 1.892 295 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 295 A C 2.290 179.802 177.584 -0.120 0.000 1.188 295 A CA 2.683 54.725 52.037 0.009 0.000 0.631 295 A CB -0.881 17.968 19.000 -0.252 0.000 0.822 295 A HN 0.651 nan 8.150 nan 0.000 0.447 296 K N -1.153 119.158 120.400 -0.148 0.000 2.116 296 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 296 K C 2.148 178.591 176.600 -0.261 0.000 1.052 296 K CA 1.611 57.773 56.287 -0.207 0.000 0.952 296 K CB -0.385 31.998 32.500 -0.196 0.000 0.729 296 K HN 0.280 nan 8.250 nan 0.000 0.446 297 S N 0.573 116.071 115.700 -0.336 0.000 2.368 297 S HA -0.060 4.409 4.470 -0.001 0.000 0.224 297 S C 2.148 176.607 174.600 -0.235 0.000 1.029 297 S CA 1.038 59.095 58.200 -0.238 0.000 0.988 297 S CB -0.393 62.743 63.200 -0.107 0.000 0.838 297 S HN 0.517 nan 8.310 nan 0.000 0.462 298 A N 1.370 123.894 122.820 -0.493 0.000 1.877 298 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 298 A C 2.081 179.430 177.584 -0.391 0.000 1.186 298 A CA 2.123 53.650 52.037 -0.850 0.000 0.620 298 A CB -0.751 17.786 19.000 -0.772 0.000 0.822 298 A HN 0.511 nan 8.150 nan 0.000 0.443 299 K N 0.293 120.539 120.400 -0.257 0.000 2.097 299 K HA 0.070 4.390 4.320 -0.001 0.000 0.205 299 K C 1.809 178.325 176.600 -0.139 0.000 1.050 299 K CA 1.481 57.664 56.287 -0.174 0.000 0.938 299 K CB -0.602 31.802 32.500 -0.161 0.000 0.718 299 K HN 0.326 nan 8.250 nan 0.000 0.442 300 A N 0.210 122.936 122.820 -0.155 0.000 2.172 300 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 300 A C 1.360 178.861 177.584 -0.138 0.000 1.154 300 A CA 1.102 53.059 52.037 -0.133 0.000 0.701 300 A CB -0.272 18.643 19.000 -0.142 0.000 0.789 300 A HN 0.292 nan 8.150 nan 0.000 0.465 301 R N -1.593 118.837 120.500 -0.115 0.000 2.586 301 R HA 0.339 4.679 4.340 -0.001 0.000 0.336 301 R C 1.049 177.445 176.300 0.160 0.000 1.060 301 R CA 0.557 56.653 56.100 -0.007 0.000 1.079 301 R CB 0.214 30.523 30.300 0.013 0.000 1.317 301 R HN 0.518 nan 8.270 nan 0.000 0.568 302 G N 0.719 109.548 108.800 0.048 0.000 2.162 302 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 302 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 302 G C 0.028 174.915 174.900 -0.022 0.000 0.976 302 G CA -0.047 45.074 45.100 0.035 0.000 0.655 302 G HN 0.215 nan 8.290 nan 0.000 0.533 303 L N 0.975 122.155 121.223 -0.072 0.000 2.312 303 L HA 0.546 4.885 4.340 -0.001 0.000 0.281 303 L C 0.362 177.172 176.870 -0.099 0.000 1.070 303 L CA -0.541 54.242 54.840 -0.095 0.000 0.805 303 L CB 1.632 43.584 42.059 -0.178 0.000 1.174 303 L HN 0.035 nan 8.230 nan 0.000 0.434 304 T N 4.175 118.692 114.554 -0.062 0.000 2.743 304 T HA 0.370 4.720 4.350 -0.001 0.000 0.292 304 T C -2.419 172.304 174.700 0.038 0.000 0.972 304 T CA -1.140 60.938 62.100 -0.036 0.000 0.967 304 T CB 1.235 70.069 68.868 -0.056 0.000 0.926 304 T HN 0.352 nan 8.240 nan 0.000 0.459 305 P HA 0.567 nan 4.420 nan 0.000 0.287 305 P C -0.899 176.603 177.300 0.337 0.000 1.270 305 P CA -0.734 62.514 63.100 0.247 0.000 0.844 305 P CB 1.230 33.181 31.700 0.419 0.000 1.068 306 I N 1.255 121.982 120.570 0.263 0.000 2.468 306 I HA 0.249 4.418 4.170 -0.001 0.000 0.285 306 I C 0.038 176.244 176.117 0.149 0.000 1.039 306 I CA -0.798 60.660 61.300 0.262 0.000 1.074 306 I CB 1.750 39.832 38.000 0.138 0.000 1.228 306 I HN 0.357 nan 8.210 nan 0.000 0.436 307 W N 7.493 128.815 121.300 0.037 0.000 2.251 307 W HA 0.033 4.693 4.660 -0.001 0.000 0.327 307 W C -0.439 175.968 176.519 -0.185 0.000 1.361 307 W CA -0.229 57.014 57.345 -0.169 0.000 1.234 307 W CB 1.261 30.611 29.460 -0.184 0.000 1.212 307 W HN 0.650 nan 8.180 nan 0.000 0.557 308 W N 9.097 130.040 121.300 -0.595 0.000 2.433 308 W HA 0.113 4.773 4.660 -0.001 0.000 0.331 308 W C -0.767 175.679 176.519 -0.121 0.000 1.110 308 W CA -0.169 56.929 57.345 -0.411 0.000 1.450 308 W CB 0.438 29.619 29.460 -0.464 0.000 1.348 308 W HN 0.278 nan 8.180 nan 0.000 0.415 309 D N 5.779 125.768 120.400 -0.684 0.000 2.460 309 D HA 0.008 4.647 4.640 -0.001 0.000 0.232 309 D C 0.771 176.635 176.300 -0.727 0.000 1.079 309 D CA -0.161 53.592 54.000 -0.412 0.000 0.864 309 D CB 0.632 41.257 40.800 -0.291 0.000 1.048 309 D HN 0.473 nan 8.370 nan 0.000 0.523 310 N N 2.673 121.097 118.700 -0.461 0.000 2.314 310 N HA 0.108 4.847 4.740 -0.001 0.000 0.200 310 N C 1.320 176.842 175.510 0.020 0.000 1.135 310 N CA 0.256 53.141 53.050 -0.276 0.000 0.835 310 N CB 0.274 38.792 38.487 0.052 0.000 0.989 310 N HN 0.516 nan 8.380 nan 0.000 0.478 311 G N -0.419 108.429 108.800 0.081 0.000 2.155 311 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.257 311 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.257 311 G C -0.712 174.323 174.900 0.225 0.000 0.983 311 G CA 0.628 45.820 45.100 0.153 0.000 0.676 311 G HN 0.554 nan 8.290 nan 0.000 0.528 312 Y N 1.451 121.804 120.300 0.089 0.000 2.388 312 Y HA 0.548 5.097 4.550 -0.001 0.000 0.328 312 Y C 0.731 176.680 175.900 0.081 0.000 0.963 312 Y CA -1.600 56.546 58.100 0.076 0.000 1.240 312 Y CB 1.462 39.970 38.460 0.080 0.000 1.118 312 Y HN 0.439 nan 8.280 nan 0.000 0.484 313 S N 3.175 118.825 115.700 -0.083 0.000 2.754 313 S HA 0.241 4.710 4.470 -0.001 0.000 0.247 313 S C -0.597 173.875 174.600 -0.212 0.000 1.031 313 S CA -0.382 57.741 58.200 -0.128 0.000 1.014 313 S CB -0.486 62.722 63.200 0.014 0.000 0.918 313 S HN 0.222 nan 8.310 nan 0.000 0.519 314 V N 3.195 122.873 119.914 -0.394 0.000 2.446 314 V HA 0.470 4.589 4.120 -0.001 0.000 0.276 314 V C 1.099 177.055 176.094 -0.230 0.000 1.030 314 V CA -0.091 62.059 62.300 -0.250 0.000 1.033 314 V CB -0.339 31.374 31.823 -0.184 0.000 0.993 314 V HN 0.697 nan 8.190 nan 0.000 0.477 315 A N 4.671 127.414 122.820 -0.128 0.000 2.540 315 A HA 0.475 4.794 4.320 -0.001 0.000 0.239 315 A C 1.558 179.082 177.584 -0.099 0.000 1.061 315 A CA 0.594 52.569 52.037 -0.104 0.000 0.758 315 A CB -0.359 18.607 19.000 -0.057 0.000 0.991 315 A HN 2.181 nan 8.150 nan 0.000 0.502 316 G N 1.251 109.988 108.800 -0.106 0.000 2.159 316 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.256 316 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.256 316 G C 0.113 174.962 174.900 -0.085 0.000 0.977 316 G CA 0.598 45.649 45.100 -0.082 0.000 0.652 316 G HN 0.754 nan 8.290 nan 0.000 0.531 317 K N 0.317 120.639 120.400 -0.131 0.000 2.259 317 K HA 0.768 5.087 4.320 -0.001 0.000 0.252 317 K C 0.598 177.117 176.600 -0.134 0.000 0.936 317 K CA -0.027 56.200 56.287 -0.100 0.000 0.810 317 K CB 1.988 34.438 32.500 -0.083 0.000 1.143 317 K HN 0.630 nan 8.250 nan 0.000 0.427 318 A N 1.892 124.680 122.820 -0.054 0.000 2.507 318 A HA 0.069 4.388 4.320 -0.001 0.000 0.235 318 A C 0.346 177.918 177.584 -0.020 0.000 1.070 318 A CA 0.435 52.436 52.037 -0.061 0.000 0.768 318 A CB -0.074 18.924 19.000 -0.003 0.000 1.011 318 A HN 0.847 nan 8.150 nan 0.000 0.502 319 E N -1.246 118.900 120.200 -0.090 0.000 3.170 319 E HA -0.179 4.170 4.350 -0.001 0.000 0.284 319 E C 0.414 177.026 176.600 0.020 0.000 0.967 319 E CA 1.521 57.963 56.400 0.069 0.000 0.919 319 E CB -2.717 27.156 29.700 0.288 0.000 1.469 319 E HN 1.077 nan 8.360 nan 0.000 0.444 320 T N -1.644 112.701 114.554 -0.349 0.000 4.309 320 T HA 0.386 4.735 4.350 -0.001 0.000 0.242 320 T C 0.945 175.501 174.700 -0.239 0.000 1.142 320 T CA -0.388 61.471 62.100 -0.402 0.000 1.042 320 T CB -1.110 67.423 68.868 -0.558 0.000 1.366 320 T HN 0.032 nan 8.240 nan 0.000 0.942 321 F N 1.347 121.382 119.950 0.141 0.000 2.710 321 F HA 0.292 4.818 4.527 -0.001 0.000 0.298 321 F C 2.045 178.065 175.800 0.367 0.000 1.137 321 F CA -0.611 57.545 58.000 0.258 0.000 1.444 321 F CB -0.249 38.931 39.000 0.300 0.000 1.111 321 F HN 0.532 nan 8.300 nan 0.000 0.580 322 G N 1.278 110.301 108.800 0.371 0.000 2.380 322 G HA2 0.296 4.256 3.960 -0.001 0.000 0.242 322 G HA3 0.296 4.256 3.960 -0.001 0.000 0.242 322 G C 0.777 175.867 174.900 0.317 0.000 1.298 322 G CA -0.102 45.191 45.100 0.322 0.000 0.878 322 G HN 0.504 nan 8.290 nan 0.000 0.542 323 I N -0.590 120.204 120.570 0.373 0.000 4.624 323 I HA 0.477 4.647 4.170 -0.001 0.000 0.327 323 I C -0.028 176.391 176.117 0.503 0.000 1.295 323 I CA -0.461 61.045 61.300 0.344 0.000 1.267 323 I CB 0.429 38.519 38.000 0.149 0.000 1.249 323 I HN 0.296 nan 8.210 nan 0.000 0.440 324 F N 3.640 123.724 119.950 0.223 0.000 2.404 324 F HA 0.513 5.039 4.527 -0.001 0.000 0.339 324 F C 0.020 175.713 175.800 -0.178 0.000 1.105 324 F CA -1.042 56.787 58.000 -0.286 0.000 1.087 324 F CB 0.937 39.511 39.000 -0.709 0.000 1.143 324 F HN -0.081 nan 8.300 nan 0.000 0.491 325 N N 6.000 124.127 118.700 -0.956 0.000 2.500 325 N HA 0.191 4.930 4.740 -0.001 0.000 0.236 325 N C 0.786 175.660 175.510 -1.060 0.000 1.022 325 N CA -0.051 52.574 53.050 -0.709 0.000 0.935 325 N CB 0.645 38.873 38.487 -0.433 0.000 1.147 325 N HN 0.786 nan 8.380 nan 0.000 0.512 326 R N 1.352 121.480 120.500 -0.620 0.000 2.075 326 R HA -0.018 4.322 4.340 -0.001 0.000 0.232 326 R C 1.713 177.850 176.300 -0.272 0.000 1.126 326 R CA 1.106 56.972 56.100 -0.391 0.000 0.963 326 R CB -0.058 30.227 30.300 -0.026 0.000 0.858 326 R HN 0.422 nan 8.270 nan 0.000 0.435 327 S N 1.008 116.586 115.700 -0.204 0.000 2.400 327 S HA -0.095 4.374 4.470 -0.001 0.000 0.232 327 S C 1.405 175.907 174.600 -0.164 0.000 1.025 327 S CA 1.287 59.404 58.200 -0.137 0.000 0.993 327 S CB -0.151 62.992 63.200 -0.094 0.000 0.808 327 S HN 0.294 nan 8.310 nan 0.000 0.478 328 N N 0.018 118.570 118.700 -0.247 0.000 2.356 328 N HA 0.204 4.943 4.740 -0.001 0.000 0.178 328 N C -0.139 175.224 175.510 -0.245 0.000 1.075 328 N CA 0.010 52.930 53.050 -0.217 0.000 0.889 328 N CB -0.014 38.349 38.487 -0.207 0.000 0.999 328 N HN 0.008 nan 8.380 nan 0.000 0.464 329 L N 0.582 121.579 121.223 -0.377 0.000 3.843 329 L HA -0.219 4.120 4.340 -0.001 0.000 0.411 329 L C 0.137 176.839 176.870 -0.280 0.000 1.205 329 L CA 1.105 55.777 54.840 -0.281 0.000 0.945 329 L CB -2.932 39.076 42.059 -0.085 0.000 1.929 329 L HN 0.352 nan 8.230 nan 0.000 0.934 330 T N -5.615 108.648 114.554 -0.485 0.000 2.858 330 T HA 0.703 5.052 4.350 -0.001 0.000 0.285 330 T C -0.532 173.852 174.700 -0.526 0.000 1.052 330 T CA -0.853 61.067 62.100 -0.300 0.000 1.009 330 T CB 1.425 70.222 68.868 -0.118 0.000 1.241 330 T HN 0.130 nan 8.240 nan 0.000 0.542 331 W N 1.000 122.281 121.300 -0.032 0.000 2.391 331 W HA 0.437 5.096 4.660 -0.001 0.000 0.311 331 W C 0.503 177.007 176.519 -0.024 0.000 1.087 331 W CA -0.484 56.871 57.345 0.018 0.000 1.209 331 W CB 1.051 30.563 29.460 0.087 0.000 1.273 331 W HN 0.720 nan 8.180 nan 0.000 0.482 332 D N 2.480 122.971 120.400 0.152 0.000 2.178 332 D HA -0.038 4.602 4.640 -0.001 0.000 0.202 332 D C 0.890 177.271 176.300 0.136 0.000 0.974 332 D CA 1.063 55.123 54.000 0.100 0.000 0.841 332 D CB 0.208 41.044 40.800 0.061 0.000 0.953 332 D HN 0.281 nan 8.370 nan 0.000 0.478 333 A N 0.400 123.341 122.820 0.202 0.000 3.204 333 A HA 0.406 4.725 4.320 -0.001 0.000 0.327 333 A C -1.853 175.786 177.584 0.092 0.000 0.998 333 A CA -1.009 51.101 52.037 0.123 0.000 0.891 333 A CB 0.872 19.923 19.000 0.085 0.000 1.061 333 A HN -0.109 nan 8.150 nan 0.000 0.478 334 P HA -0.139 nan 4.420 nan 0.000 0.217 334 P C 1.080 178.334 177.300 -0.078 0.000 1.150 334 P CA 1.339 64.445 63.100 0.009 0.000 0.832 334 P CB 0.412 32.150 31.700 0.062 0.000 0.787 335 E N -0.637 119.549 120.200 -0.022 0.000 2.047 335 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 335 E C 2.036 178.618 176.600 -0.030 0.000 0.987 335 E CA 0.956 57.344 56.400 -0.019 0.000 0.799 335 E CB -0.984 28.729 29.700 0.021 0.000 0.752 335 E HN -0.030 nan 8.360 nan 0.000 0.449 336 V N 1.503 121.400 119.914 -0.029 0.000 2.255 336 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 336 V C 2.328 178.327 176.094 -0.158 0.000 1.051 336 V CA 1.845 64.113 62.300 -0.054 0.000 1.018 336 V CB -0.547 31.232 31.823 -0.075 0.000 0.641 336 V HN 0.401 nan 8.190 nan 0.000 0.445 337 M N 0.432 119.874 119.600 -0.263 0.000 2.073 337 M HA -0.263 4.217 4.480 -0.001 0.000 0.258 337 M C 2.227 178.363 176.300 -0.275 0.000 1.070 337 M CA 2.169 57.253 55.300 -0.361 0.000 1.103 337 M CB -0.741 31.434 32.600 -0.709 0.000 1.321 337 M HN 0.312 nan 8.290 nan 0.000 0.405 338 K N -0.215 120.027 120.400 -0.264 0.000 2.097 338 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 338 K C 2.072 178.601 176.600 -0.118 0.000 1.049 338 K CA 1.398 57.558 56.287 -0.212 0.000 0.933 338 K CB -0.313 32.085 32.500 -0.169 0.000 0.717 338 K HN 0.487 nan 8.250 nan 0.000 0.442 339 A N 1.235 124.027 122.820 -0.046 0.000 1.877 339 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 339 A C 1.998 179.617 177.584 0.059 0.000 1.186 339 A CA 1.239 53.289 52.037 0.022 0.000 0.620 339 A CB -0.719 18.327 19.000 0.077 0.000 0.822 339 A HN 0.315 nan 8.150 nan 0.000 0.443 340 F N 0.990 120.887 119.950 -0.088 0.000 2.069 340 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 340 F C 2.040 177.764 175.800 -0.126 0.000 1.113 340 F CA 1.601 59.570 58.000 -0.052 0.000 1.214 340 F CB -0.215 38.766 39.000 -0.033 0.000 0.978 340 F HN 0.152 nan 8.300 nan 0.000 0.474 341 I N 0.558 120.981 120.570 -0.245 0.000 2.286 341 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 341 I C 2.401 178.348 176.117 -0.283 0.000 1.115 341 I CA 1.432 62.490 61.300 -0.404 0.000 1.392 341 I CB -1.428 36.301 38.000 -0.451 0.000 1.065 341 I HN 0.257 nan 8.210 nan 0.000 0.418 342 K N 1.136 121.424 120.400 -0.188 0.000 2.057 342 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 342 K C 2.147 178.671 176.600 -0.127 0.000 1.050 342 K CA 1.479 57.687 56.287 -0.132 0.000 0.935 342 K CB -0.336 32.116 32.500 -0.080 0.000 0.715 342 K HN 0.330 nan 8.250 nan 0.000 0.439 343 G N 1.570 110.295 108.800 -0.126 0.000 2.462 343 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.220 343 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.220 343 G C 1.409 176.201 174.900 -0.180 0.000 1.121 343 G CA 0.487 45.514 45.100 -0.122 0.000 0.758 343 G HN 0.219 nan 8.290 nan 0.000 0.559 344 I N 1.169 121.587 120.570 -0.253 0.000 2.439 344 I HA 0.099 4.268 4.170 -0.001 0.000 0.251 344 I C 2.046 178.057 176.117 -0.176 0.000 1.139 344 I CA 1.269 62.417 61.300 -0.254 0.000 1.438 344 I CB -1.545 36.254 38.000 -0.335 0.000 1.085 344 I HN 0.357 nan 8.210 nan 0.000 0.427 345 G N 0.318 109.025 108.800 -0.154 0.000 2.598 345 G HA2 0.003 3.962 3.960 -0.001 0.000 0.244 345 G HA3 0.003 3.962 3.960 -0.001 0.000 0.244 345 G C 0.102 174.938 174.900 -0.107 0.000 1.302 345 G CA -0.205 44.826 45.100 -0.115 0.000 0.903 345 G HN 0.880 nan 8.290 nan 0.000 0.575 346 G N -3.120 105.632 108.800 -0.081 0.000 2.441 346 G HA2 0.695 4.654 3.960 -0.001 0.000 0.294 346 G HA3 0.695 4.654 3.960 -0.001 0.000 0.294 346 G C 0.471 175.341 174.900 -0.049 0.000 1.393 346 G CA 0.911 45.971 45.100 -0.066 0.000 0.796 346 G HN 2.161 nan 8.290 nan 0.000 0.494 347 S N -1.399 114.278 115.700 -0.037 0.000 2.539 347 S HA 0.584 5.053 4.470 -0.001 0.000 0.221 347 S C 0.733 175.320 174.600 -0.022 0.000 0.987 347 S CA 0.782 58.965 58.200 -0.027 0.000 0.929 347 S CB 0.220 63.408 63.200 -0.020 0.000 0.832 347 S HN 0.747 nan 8.310 nan 0.000 0.492 348 S N 0.000 115.685 115.700 -0.024 0.000 2.498 348 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 348 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 348 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 348 S HN 0.000 nan 8.310 nan 0.000 0.517