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 2pll_1_A DATA FIRST_RESID 5 DATA SEQUENCE SRTIGIIGAP FSKGQPRGGV EEGPTVLRKA GLLEKLKEQE CDVKDYGDLP DATA SEQUENCE FADIPNDSPF QIVKNPRSVG KASEQLAGKV AEVKKNGRIS LVLGGDHSLA DATA SEQUENCE IGSISGHARV HPDLGVIWVD AHTDINTPLT TTSGNLHGQP VSFLLKELKG DATA SEQUENCE KIPDVPGFSW VTPCISAKDI VYIGLRDVDP GEHYILKTLG IKYFSMTEVD DATA SEQUENCE RLGIGKVMEE TLSYLLGRKK RPIHLSFDVD GLDPSFTPAT GTPVVGGLTY DATA SEQUENCE REGLYITEEI YKTGLLSGLD IMEVNPSLGK TPEEVTRTVN TAVAITLACF DATA SEQUENCE GLAREGNHKP IDYL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.631 174.600 0.051 0.000 1.055 5 S CA 0.000 58.227 58.200 0.045 0.000 1.107 5 S CB 0.000 63.218 63.200 0.030 0.000 0.593 6 R N 0.195 120.736 120.500 0.070 0.000 2.342 6 R HA 0.353 4.692 4.340 -0.002 0.000 0.204 6 R C -0.293 176.046 176.300 0.066 0.000 0.882 6 R CA 0.400 56.552 56.100 0.087 0.000 1.041 6 R CB -0.669 29.735 30.300 0.173 0.000 1.188 6 R HN 0.675 nan 8.270 nan 0.000 0.598 7 T N 1.986 116.561 114.554 0.035 0.000 0.541 7 T HA -0.165 4.184 4.350 -0.002 0.000 0.774 7 T C -0.472 174.203 174.700 -0.042 0.000 0.992 7 T CA 0.647 62.744 62.100 -0.005 0.000 4.077 7 T CB -0.178 68.699 68.868 0.016 0.000 2.303 7 T HN 0.189 nan 8.240 nan 0.000 0.398 8 I N 1.029 121.536 120.570 -0.106 0.000 2.569 8 I HA 0.652 4.821 4.170 -0.002 0.000 0.296 8 I C 0.726 176.819 176.117 -0.039 0.000 1.028 8 I CA -0.256 60.942 61.300 -0.171 0.000 1.082 8 I CB 2.225 39.955 38.000 -0.451 0.000 1.264 8 I HN 0.882 nan 8.210 nan 0.000 0.429 9 G N 6.287 115.070 108.800 -0.029 0.000 2.744 9 G HA2 0.565 4.524 3.960 -0.002 0.000 0.309 9 G HA3 0.565 4.524 3.960 -0.002 0.000 0.309 9 G C -0.491 174.390 174.900 -0.031 0.000 1.328 9 G CA -0.335 44.784 45.100 0.031 0.000 1.034 9 G HN 0.327 nan 8.290 nan 0.000 0.518 10 I N 2.840 123.468 120.570 0.097 0.000 2.533 10 I HA 0.236 4.405 4.170 -0.002 0.000 0.284 10 I C 0.163 176.328 176.117 0.079 0.000 1.109 10 I CA -0.193 61.142 61.300 0.057 0.000 1.412 10 I CB 0.902 38.931 38.000 0.049 0.000 1.396 10 I HN 0.301 nan 8.210 nan 0.000 0.543 11 I N 5.498 126.085 120.570 0.028 0.000 2.448 11 I HA 0.299 4.468 4.170 -0.002 0.000 0.281 11 I C 0.611 176.759 176.117 0.052 0.000 1.027 11 I CA -0.478 60.840 61.300 0.030 0.000 1.111 11 I CB 1.861 39.852 38.000 -0.014 0.000 1.236 11 I HN 0.602 nan 8.210 nan 0.000 0.452 12 G N 4.520 113.351 108.800 0.051 0.000 2.355 12 G HA2 0.528 4.487 3.960 -0.002 0.000 0.276 12 G HA3 0.528 4.487 3.960 -0.002 0.000 0.276 12 G C -0.040 174.922 174.900 0.103 0.000 1.198 12 G CA -0.255 44.884 45.100 0.065 0.000 0.876 12 G HN 0.741 nan 8.290 nan 0.000 0.478 13 A N 5.002 127.936 122.820 0.191 0.000 3.204 13 A HA 0.592 4.910 4.320 -0.002 0.000 0.327 13 A C -2.134 175.727 177.584 0.462 0.000 0.998 13 A CA -1.243 51.030 52.037 0.393 0.000 0.891 13 A CB 1.020 20.221 19.000 0.336 0.000 1.061 13 A HN 0.492 nan 8.150 nan 0.000 0.478 14 P HA 0.158 nan 4.420 nan 0.000 0.252 14 P C -0.974 176.610 177.300 0.473 0.000 1.694 14 P CA 0.489 63.801 63.100 0.353 0.000 1.163 14 P CB -0.512 31.332 31.700 0.239 0.000 1.934 15 F N 2.354 122.376 119.950 0.120 0.000 2.551 15 F HA 0.409 4.935 4.527 -0.002 0.000 0.316 15 F C 0.838 176.613 175.800 -0.042 0.000 1.089 15 F CA -0.484 57.466 58.000 -0.084 0.000 0.915 15 F CB 2.332 41.061 39.000 -0.451 0.000 1.186 15 F HN 0.095 nan 8.300 nan 0.000 0.456 16 S N 1.989 117.216 115.700 -0.788 0.000 2.744 16 S HA 0.154 4.622 4.470 -0.002 0.000 0.265 16 S C 0.690 174.931 174.600 -0.598 0.000 1.065 16 S CA -0.402 57.506 58.200 -0.487 0.000 1.191 16 S CB -0.007 63.032 63.200 -0.268 0.000 1.150 16 S HN 0.505 nan 8.310 nan 0.000 0.646 17 K N 2.055 121.785 120.400 -1.116 0.000 2.616 17 K HA 0.181 4.499 4.320 -0.002 0.000 0.192 17 K C 1.492 177.978 176.600 -0.190 0.000 1.031 17 K CA 0.758 56.706 56.287 -0.564 0.000 1.004 17 K CB -0.843 31.373 32.500 -0.473 0.000 0.810 17 K HN 0.583 nan 8.250 nan 0.000 0.497 18 G N 0.802 109.525 108.800 -0.130 0.000 2.777 18 G HA2 -0.067 3.891 3.960 -0.002 0.000 0.211 18 G HA3 -0.067 3.891 3.960 -0.002 0.000 0.211 18 G C 0.359 175.135 174.900 -0.206 0.000 1.149 18 G CA 0.164 45.282 45.100 0.030 0.000 0.785 18 G HN 0.412 nan 8.290 nan 0.000 0.536 19 Q N -2.175 117.437 119.800 -0.313 0.000 2.685 19 Q HA 0.497 4.835 4.340 -0.002 0.000 0.301 19 Q C -2.640 173.222 176.000 -0.231 0.000 0.924 19 Q CA -1.436 54.102 55.803 -0.442 0.000 0.755 19 Q CB 0.932 29.141 28.738 -0.880 0.000 1.470 19 Q HN -0.133 nan 8.270 nan 0.000 0.434 20 P HA -0.093 nan 4.420 nan 0.000 0.214 20 P C -0.624 176.627 177.300 -0.081 0.000 1.163 20 P CA 1.169 64.212 63.100 -0.094 0.000 0.883 20 P CB 0.148 31.814 31.700 -0.057 0.000 0.788 21 R N -0.196 120.264 120.500 -0.067 0.000 2.489 21 R HA 0.284 4.623 4.340 -0.002 0.000 0.287 21 R C 1.595 177.859 176.300 -0.060 0.000 1.053 21 R CA 0.398 56.471 56.100 -0.045 0.000 1.036 21 R CB -0.040 30.251 30.300 -0.015 0.000 0.966 21 R HN 0.152 nan 8.270 nan 0.000 0.432 22 G N 1.820 110.590 108.800 -0.050 0.000 2.683 22 G HA2 -0.099 3.859 3.960 -0.002 0.000 0.213 22 G HA3 -0.099 3.859 3.960 -0.002 0.000 0.213 22 G C 1.292 176.173 174.900 -0.031 0.000 1.142 22 G CA 0.305 45.370 45.100 -0.058 0.000 0.793 22 G HN 0.742 nan 8.290 nan 0.000 0.534 23 G N 1.133 109.926 108.800 -0.012 0.000 2.498 23 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.219 23 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.219 23 G C 1.850 176.760 174.900 0.016 0.000 1.119 23 G CA 1.458 46.562 45.100 0.006 0.000 0.766 23 G HN 0.701 nan 8.290 nan 0.000 0.552 24 V N -1.621 118.300 119.914 0.012 0.000 2.867 24 V HA -0.075 4.044 4.120 -0.002 0.000 0.260 24 V C 2.034 178.153 176.094 0.042 0.000 1.099 24 V CA 2.036 64.354 62.300 0.031 0.000 1.122 24 V CB -0.495 31.348 31.823 0.033 0.000 0.708 24 V HN 0.472 nan 8.190 nan 0.000 0.490 25 E N 0.651 120.868 120.200 0.028 0.000 2.268 25 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 25 E C 1.854 178.496 176.600 0.069 0.000 0.995 25 E CA 1.166 57.601 56.400 0.058 0.000 0.836 25 E CB -0.077 29.646 29.700 0.038 0.000 0.763 25 E HN 0.717 nan 8.360 nan 0.000 0.491 26 E N 0.021 120.251 120.200 0.049 0.000 2.502 26 E HA -0.004 4.345 4.350 -0.002 0.000 0.194 26 E C 1.903 178.532 176.600 0.048 0.000 1.062 26 E CA 0.441 56.868 56.400 0.045 0.000 0.867 26 E CB -0.267 29.453 29.700 0.033 0.000 0.888 26 E HN 0.298 nan 8.360 nan 0.000 0.510 27 G N 3.089 111.923 108.800 0.056 0.000 2.631 27 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 27 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 27 G C -0.746 174.183 174.900 0.049 0.000 1.214 27 G CA 0.840 45.972 45.100 0.053 0.000 0.785 27 G HN 0.311 nan 8.290 nan 0.000 0.596 28 P HA -0.070 nan 4.420 nan 0.000 0.216 28 P C 2.076 179.398 177.300 0.037 0.000 1.150 28 P CA 1.979 65.110 63.100 0.052 0.000 0.843 28 P CB -0.236 31.505 31.700 0.068 0.000 0.787 29 T N -0.751 113.826 114.554 0.037 0.000 2.643 29 T HA -0.099 4.249 4.350 -0.002 0.000 0.264 29 T C 1.820 176.533 174.700 0.022 0.000 1.045 29 T CA 1.549 63.666 62.100 0.027 0.000 1.155 29 T CB -1.104 67.781 68.868 0.028 0.000 0.863 29 T HN -0.120 nan 8.240 nan 0.000 0.420 30 V N 1.638 121.566 119.914 0.025 0.000 2.490 30 V HA -0.082 4.036 4.120 -0.002 0.000 0.250 30 V C 2.450 178.555 176.094 0.019 0.000 1.061 30 V CA 1.268 63.581 62.300 0.021 0.000 1.064 30 V CB -0.825 31.013 31.823 0.024 0.000 0.670 30 V HN 0.403 nan 8.190 nan 0.000 0.461 31 L N -0.685 120.549 121.223 0.020 0.000 2.056 31 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 31 L C 2.832 179.708 176.870 0.010 0.000 1.078 31 L CA 1.559 56.408 54.840 0.014 0.000 0.749 31 L CB -0.546 41.522 42.059 0.015 0.000 0.901 31 L HN 0.191 nan 8.230 nan 0.000 0.433 32 R N 0.251 120.757 120.500 0.011 0.000 2.075 32 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 32 R C 2.198 178.501 176.300 0.004 0.000 1.126 32 R CA 1.132 57.236 56.100 0.006 0.000 0.963 32 R CB -0.145 30.160 30.300 0.008 0.000 0.858 32 R HN 0.318 nan 8.270 nan 0.000 0.435 33 K N 0.043 120.448 120.400 0.008 0.000 2.362 33 K HA -0.018 4.301 4.320 -0.002 0.000 0.200 33 K C 1.713 178.316 176.600 0.006 0.000 1.046 33 K CA 0.876 57.167 56.287 0.006 0.000 0.952 33 K CB 0.135 32.641 32.500 0.009 0.000 0.753 33 K HN 0.132 nan 8.250 nan 0.000 0.466 34 A N 0.409 123.233 122.820 0.007 0.000 2.169 34 A HA 0.134 4.453 4.320 -0.002 0.000 0.212 34 A C 1.348 178.934 177.584 0.004 0.000 1.153 34 A CA 0.939 52.980 52.037 0.008 0.000 0.756 34 A CB -0.161 18.846 19.000 0.011 0.000 0.813 34 A HN 0.380 nan 8.150 nan 0.000 0.471 35 G N -1.412 107.388 108.800 0.001 0.000 2.131 35 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.201 35 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.201 35 G C 0.674 175.569 174.900 -0.008 0.000 1.000 35 G CA 0.481 45.578 45.100 -0.004 0.000 0.680 35 G HN 0.835 nan 8.290 nan 0.000 0.514 36 L N 0.331 121.549 121.223 -0.008 0.000 1.990 36 L HA 0.005 4.344 4.340 -0.002 0.000 0.213 36 L C 2.726 179.580 176.870 -0.026 0.000 1.072 36 L CA 2.907 57.739 54.840 -0.013 0.000 0.755 36 L CB -0.512 41.542 42.059 -0.009 0.000 0.889 36 L HN 0.430 nan 8.230 nan 0.000 0.432 37 L N -0.978 120.228 121.223 -0.027 0.000 2.083 37 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 37 L C 2.478 179.325 176.870 -0.038 0.000 1.083 37 L CA 1.179 55.995 54.840 -0.039 0.000 0.752 37 L CB -0.600 41.440 42.059 -0.032 0.000 0.899 37 L HN 0.281 nan 8.230 nan 0.000 0.433 38 E N 0.343 120.527 120.200 -0.027 0.000 2.046 38 E HA -0.148 4.200 4.350 -0.002 0.000 0.190 38 E C 2.113 178.700 176.600 -0.022 0.000 0.982 38 E CA 0.986 57.372 56.400 -0.023 0.000 0.800 38 E CB -0.111 29.580 29.700 -0.015 0.000 0.756 38 E HN 0.307 nan 8.360 nan 0.000 0.449 39 K N 0.341 120.729 120.400 -0.020 0.000 2.209 39 K HA -0.056 4.262 4.320 -0.002 0.000 0.204 39 K C 2.066 178.651 176.600 -0.026 0.000 1.048 39 K CA 0.765 57.041 56.287 -0.017 0.000 0.940 39 K CB -0.119 32.374 32.500 -0.011 0.000 0.729 39 K HN 0.109 nan 8.250 nan 0.000 0.451 40 L N 0.920 122.119 121.223 -0.040 0.000 2.072 40 L HA -0.159 4.180 4.340 -0.002 0.000 0.205 40 L C 2.147 178.980 176.870 -0.062 0.000 1.079 40 L CA 1.321 56.123 54.840 -0.064 0.000 0.752 40 L CB -0.215 41.774 42.059 -0.117 0.000 0.906 40 L HN 0.104 nan 8.230 nan 0.000 0.436 41 K N 0.005 120.372 120.400 -0.054 0.000 2.211 41 K HA -0.152 4.167 4.320 -0.002 0.000 0.203 41 K C 1.811 178.396 176.600 -0.026 0.000 1.050 41 K CA 0.965 57.227 56.287 -0.042 0.000 0.945 41 K CB -0.022 32.455 32.500 -0.037 0.000 0.732 41 K HN 0.349 nan 8.250 nan 0.000 0.451 42 E N 0.746 120.934 120.200 -0.021 0.000 2.265 42 E HA -0.134 4.214 4.350 -0.002 0.000 0.196 42 E C 0.797 177.393 176.600 -0.008 0.000 0.996 42 E CA 0.739 57.133 56.400 -0.010 0.000 0.832 42 E CB 0.163 29.859 29.700 -0.008 0.000 0.756 42 E HN 0.329 nan 8.360 nan 0.000 0.491 43 Q N 0.072 119.862 119.800 -0.017 0.000 2.204 43 Q HA 0.037 4.376 4.340 -0.002 0.000 0.175 43 Q C 0.336 176.330 176.000 -0.010 0.000 1.020 43 Q CA -0.221 55.572 55.803 -0.017 0.000 1.078 43 Q CB 0.549 29.270 28.738 -0.028 0.000 1.228 43 Q HN 0.046 nan 8.270 nan 0.000 0.550 44 E N -1.069 119.129 120.200 -0.003 0.000 2.296 44 E HA 0.150 4.498 4.350 -0.002 0.000 0.196 44 E C -0.896 175.710 176.600 0.011 0.000 1.143 44 E CA -0.131 56.276 56.400 0.011 0.000 1.145 44 E CB -0.297 29.419 29.700 0.027 0.000 1.215 44 E HN 0.198 nan 8.360 nan 0.000 0.447 45 C N 1.259 120.549 119.300 -0.016 0.000 2.358 45 C HA 0.404 4.863 4.460 -0.002 0.000 0.342 45 C C -0.310 174.646 174.990 -0.057 0.000 1.234 45 C CA -1.094 57.896 59.018 -0.047 0.000 1.969 45 C CB 0.625 28.295 27.740 -0.116 0.000 2.346 45 C HN 0.411 nan 8.230 nan 0.000 0.525 46 D N 2.364 122.730 120.400 -0.057 0.000 2.454 46 D HA 0.342 4.981 4.640 -0.002 0.000 0.225 46 D C -0.511 175.748 176.300 -0.070 0.000 1.081 46 D CA 0.111 54.083 54.000 -0.047 0.000 0.864 46 D CB 1.544 42.330 40.800 -0.023 0.000 1.040 46 D HN 0.237 nan 8.370 nan 0.000 0.517 47 V N 3.149 123.017 119.914 -0.076 0.000 2.481 47 V HA 0.356 4.474 4.120 -0.002 0.000 0.286 47 V C 0.221 176.289 176.094 -0.044 0.000 1.042 47 V CA -0.606 61.646 62.300 -0.081 0.000 0.928 47 V CB 1.718 33.481 31.823 -0.100 0.000 0.986 47 V HN 0.245 nan 8.190 nan 0.000 0.462 48 K N 2.612 123.009 120.400 -0.006 0.000 2.545 48 K HA 0.392 4.710 4.320 -0.002 0.000 0.252 48 K C -1.124 175.504 176.600 0.046 0.000 0.948 48 K CA -0.602 55.675 56.287 -0.017 0.000 0.827 48 K CB 2.062 34.558 32.500 -0.008 0.000 1.128 48 K HN 0.664 nan 8.250 nan 0.000 0.429 49 D N 2.086 122.466 120.400 -0.032 0.000 2.295 49 D HA 0.101 4.740 4.640 -0.002 0.000 0.248 49 D C -0.186 176.098 176.300 -0.027 0.000 1.154 49 D CA -0.222 53.795 54.000 0.027 0.000 0.857 49 D CB 0.581 41.374 40.800 -0.012 0.000 1.117 49 D HN 0.369 nan 8.370 nan 0.000 0.468 50 Y N 2.299 122.575 120.300 -0.039 0.000 2.470 50 Y HA 0.265 4.814 4.550 -0.002 0.000 0.284 50 Y C 1.628 177.500 175.900 -0.047 0.000 1.188 50 Y CA 0.439 58.515 58.100 -0.040 0.000 1.269 50 Y CB 0.052 38.490 38.460 -0.036 0.000 1.094 50 Y HN 0.667 nan 8.280 nan 0.000 0.518 51 G N 0.214 109.053 108.800 0.065 0.000 2.741 51 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.222 51 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.222 51 G C -1.135 173.769 174.900 0.007 0.000 1.364 51 G CA -0.700 44.408 45.100 0.014 0.000 0.866 51 G HN 0.119 nan 8.290 nan 0.000 0.555 52 D N 0.537 120.920 120.400 -0.028 0.000 2.233 52 D HA 0.455 5.094 4.640 -0.002 0.000 0.240 52 D C 0.916 177.124 176.300 -0.155 0.000 1.074 52 D CA -0.260 53.708 54.000 -0.054 0.000 0.838 52 D CB 1.309 42.091 40.800 -0.030 0.000 1.124 52 D HN 0.473 nan 8.370 nan 0.000 0.475 53 L N 4.505 125.566 121.223 -0.270 0.000 2.499 53 L HA 0.109 4.448 4.340 -0.002 0.000 0.273 53 L C -1.730 174.674 176.870 -0.776 0.000 1.195 53 L CA -1.048 53.459 54.840 -0.556 0.000 0.882 53 L CB 0.187 41.760 42.059 -0.810 0.000 1.133 53 L HN 0.118 nan 8.230 nan 0.000 0.483 54 P HA 0.160 nan 4.420 nan 0.000 0.274 54 P C -0.987 176.122 177.300 -0.318 0.000 1.504 54 P CA -0.366 62.535 63.100 -0.333 0.000 1.011 54 P CB 0.139 31.737 31.700 -0.170 0.000 1.366 55 F N 2.528 122.498 119.950 0.034 0.000 2.404 55 F HA 0.396 4.922 4.527 -0.002 0.000 0.359 55 F C 1.452 177.285 175.800 0.054 0.000 1.134 55 F CA -0.713 57.310 58.000 0.039 0.000 1.160 55 F CB 0.115 39.195 39.000 0.134 0.000 1.186 55 F HN 0.319 nan 8.300 nan 0.000 0.526 56 A N 2.197 125.122 122.820 0.175 0.000 2.507 56 A HA 0.104 4.423 4.320 -0.002 0.000 0.235 56 A C 0.123 177.788 177.584 0.135 0.000 1.070 56 A CA -0.338 51.766 52.037 0.111 0.000 0.768 56 A CB 0.048 19.084 19.000 0.060 0.000 1.011 56 A HN 0.657 nan 8.150 nan 0.000 0.502 57 D N 0.125 120.583 120.400 0.096 0.000 2.312 57 D HA 0.399 5.038 4.640 -0.002 0.000 0.252 57 D C -0.900 175.442 176.300 0.070 0.000 1.150 57 D CA -0.098 53.954 54.000 0.088 0.000 0.870 57 D CB 0.334 41.172 40.800 0.063 0.000 1.153 57 D HN 0.176 nan 8.370 nan 0.000 0.457 58 I N 6.780 127.395 120.570 0.075 0.000 2.412 58 I HA 0.251 4.420 4.170 -0.002 0.000 0.279 58 I C -1.588 174.561 176.117 0.053 0.000 1.063 58 I CA -1.910 59.426 61.300 0.060 0.000 1.193 58 I CB 1.557 39.596 38.000 0.065 0.000 1.370 58 I HN 0.328 nan 8.210 nan 0.000 0.479 59 P HA -0.052 nan 4.420 nan 0.000 0.216 59 P C 0.027 177.350 177.300 0.038 0.000 1.153 59 P CA 1.147 64.269 63.100 0.036 0.000 0.848 59 P CB 0.200 31.919 31.700 0.031 0.000 0.787 60 N N 1.281 120.006 118.700 0.041 0.000 2.602 60 N HA 0.074 4.812 4.740 -0.002 0.000 0.238 60 N C -0.581 174.962 175.510 0.055 0.000 1.084 60 N CA 0.281 53.358 53.050 0.044 0.000 0.952 60 N CB 0.203 38.715 38.487 0.041 0.000 1.244 60 N HN 0.005 nan 8.380 nan 0.000 0.512 61 D N 0.674 121.110 120.400 0.061 0.000 2.968 61 D HA 0.100 4.739 4.640 -0.002 0.000 0.301 61 D C -0.606 175.745 176.300 0.085 0.000 1.226 61 D CA -0.183 53.863 54.000 0.078 0.000 0.746 61 D CB 0.314 41.161 40.800 0.078 0.000 1.278 61 D HN 0.039 nan 8.370 nan 0.000 0.544 62 S N 1.321 117.072 115.700 0.084 0.000 2.579 62 S HA 0.337 4.806 4.470 -0.002 0.000 0.275 62 S C -2.160 172.509 174.600 0.115 0.000 1.345 62 S CA -0.657 57.593 58.200 0.083 0.000 1.031 62 S CB 0.799 64.041 63.200 0.070 0.000 0.892 62 S HN 0.297 nan 8.310 nan 0.000 0.529 63 P HA 0.047 nan 4.420 nan 0.000 0.267 63 P C -0.845 176.563 177.300 0.180 0.000 1.201 63 P CA -0.017 63.161 63.100 0.131 0.000 0.775 63 P CB 0.257 32.002 31.700 0.076 0.000 0.854 64 F N 3.426 123.417 119.950 0.068 0.000 2.308 64 F HA 0.234 4.759 4.527 -0.003 0.000 0.370 64 F C 1.030 176.857 175.800 0.045 0.000 1.100 64 F CA 0.031 58.069 58.000 0.064 0.000 1.108 64 F CB -0.093 38.961 39.000 0.090 0.000 1.293 64 F HN 0.521 nan 8.300 nan 0.000 0.478 65 Q N 3.024 122.588 119.800 -0.394 0.000 1.748 65 Q HA -0.380 3.959 4.340 -0.002 0.000 0.350 65 Q C 1.007 176.937 176.000 -0.117 0.000 0.773 65 Q CA 2.099 57.706 55.803 -0.327 0.000 0.909 65 Q CB -1.366 27.083 28.738 -0.481 0.000 3.006 65 Q HN 0.805 nan 8.270 nan 0.000 0.690 66 I N 0.895 121.423 120.570 -0.069 0.000 3.783 66 I HA 0.090 4.258 4.170 -0.002 0.000 0.310 66 I C 0.221 176.372 176.117 0.056 0.000 1.274 66 I CA 0.140 61.438 61.300 -0.003 0.000 1.294 66 I CB 0.759 38.756 38.000 -0.005 0.000 1.051 66 I HN 0.168 nan 8.210 nan 0.000 0.435 67 V N 3.440 123.423 119.914 0.114 0.000 2.485 67 V HA 0.007 4.125 4.120 -0.002 0.000 0.287 67 V C 0.120 176.319 176.094 0.175 0.000 1.022 67 V CA 0.225 62.635 62.300 0.183 0.000 1.067 67 V CB 0.215 32.226 31.823 0.313 0.000 0.967 67 V HN 0.220 nan 8.190 nan 0.000 0.479 68 K N 4.300 124.781 120.400 0.135 0.000 2.110 68 K HA 0.392 4.710 4.320 -0.002 0.000 0.263 68 K C 0.505 177.185 176.600 0.133 0.000 0.975 68 K CA -0.708 55.646 56.287 0.112 0.000 0.895 68 K CB 0.510 33.047 32.500 0.062 0.000 1.060 68 K HN 0.674 nan 8.250 nan 0.000 0.448 69 N N 1.225 119.997 118.700 0.120 0.000 2.707 69 N HA -0.150 4.588 4.740 -0.002 0.000 0.253 69 N C -1.938 173.689 175.510 0.194 0.000 0.998 69 N CA 0.500 53.626 53.050 0.128 0.000 0.751 69 N CB -1.051 37.487 38.487 0.085 0.000 0.920 69 N HN 0.561 nan 8.380 nan 0.000 0.539 70 P HA -0.183 nan 4.420 nan 0.000 0.215 70 P C 1.288 178.725 177.300 0.230 0.000 1.157 70 P CA 1.342 64.656 63.100 0.356 0.000 0.863 70 P CB 0.143 32.048 31.700 0.340 0.000 0.787 71 R N -0.040 120.537 120.500 0.128 0.000 2.092 71 R HA -0.013 4.325 4.340 -0.002 0.000 0.231 71 R C 2.708 179.004 176.300 -0.007 0.000 1.119 71 R CA 1.549 57.666 56.100 0.028 0.000 0.970 71 R CB -0.814 29.518 30.300 0.052 0.000 0.864 71 R HN 0.218 nan 8.270 nan 0.000 0.440 72 S N 0.475 116.223 115.700 0.080 0.000 2.355 72 S HA -0.085 4.384 4.470 -0.002 0.000 0.222 72 S C 2.139 176.822 174.600 0.138 0.000 1.031 72 S CA 1.208 59.498 58.200 0.150 0.000 0.993 72 S CB -0.133 63.208 63.200 0.236 0.000 0.859 72 S HN 0.057 nan 8.310 nan 0.000 0.453 73 V N 1.761 121.796 119.914 0.201 0.000 2.427 73 V HA -0.086 4.033 4.120 -0.002 0.000 0.248 73 V C 2.595 178.521 176.094 -0.279 0.000 1.051 73 V CA 1.806 64.171 62.300 0.109 0.000 1.048 73 V CB -1.448 30.577 31.823 0.338 0.000 0.666 73 V HN 0.584 nan 8.190 nan 0.000 0.456 74 G N -0.072 108.403 108.800 -0.542 0.000 2.402 74 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.216 74 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.216 74 G C 1.607 176.261 174.900 -0.410 0.000 1.162 74 G CA 1.124 45.612 45.100 -1.019 0.000 0.777 74 G HN 0.467 nan 8.290 nan 0.000 0.539 75 K N 1.046 121.247 120.400 -0.331 0.000 2.103 75 K HA 0.229 4.548 4.320 -0.002 0.000 0.204 75 K C 2.640 179.029 176.600 -0.352 0.000 1.052 75 K CA 1.372 57.483 56.287 -0.293 0.000 0.945 75 K CB -0.567 31.835 32.500 -0.163 0.000 0.722 75 K HN 0.154 nan 8.250 nan 0.000 0.443 76 A N -0.251 122.249 122.820 -0.534 0.000 1.933 76 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 76 A C 2.292 179.566 177.584 -0.518 0.000 1.175 76 A CA 2.154 53.678 52.037 -0.855 0.000 0.628 76 A CB -0.779 16.853 19.000 -2.280 0.000 0.814 76 A HN 0.340 nan 8.150 nan 0.000 0.444 77 S N -1.236 114.228 115.700 -0.392 0.000 2.395 77 S HA -0.088 4.380 4.470 -0.002 0.000 0.225 77 S C 1.944 176.341 174.600 -0.338 0.000 1.027 77 S CA 1.090 59.205 58.200 -0.141 0.000 0.965 77 S CB -0.150 63.147 63.200 0.162 0.000 0.812 77 S HN 0.737 nan 8.310 nan 0.000 0.482 78 E N 1.079 120.820 120.200 -0.766 0.000 2.077 78 E HA -0.226 4.122 4.350 -0.002 0.000 0.193 78 E C 2.139 178.307 176.600 -0.721 0.000 0.989 78 E CA 1.115 56.593 56.400 -1.538 0.000 0.800 78 E CB -0.086 28.629 29.700 -1.642 0.000 0.746 78 E HN 0.492 nan 8.360 nan 0.000 0.452 79 Q N -0.056 119.501 119.800 -0.406 0.000 2.046 79 Q HA -0.173 4.165 4.340 -0.002 0.000 0.200 79 Q C 2.310 178.241 176.000 -0.116 0.000 0.975 79 Q CA 1.341 57.030 55.803 -0.191 0.000 0.836 79 Q CB -0.089 28.635 28.738 -0.023 0.000 0.896 79 Q HN 0.313 nan 8.270 nan 0.000 0.428 80 L N 0.376 121.566 121.223 -0.055 0.000 2.083 80 L HA -0.088 4.250 4.340 -0.002 0.000 0.209 80 L C 2.094 178.945 176.870 -0.031 0.000 1.083 80 L CA 2.132 56.975 54.840 0.005 0.000 0.752 80 L CB -0.832 41.261 42.059 0.057 0.000 0.899 80 L HN 0.212 nan 8.230 nan 0.000 0.433 81 A N -0.368 122.403 122.820 -0.082 0.000 1.908 81 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 81 A C 2.364 179.920 177.584 -0.046 0.000 1.181 81 A CA 1.695 53.716 52.037 -0.028 0.000 0.627 81 A CB -1.645 17.333 19.000 -0.036 0.000 0.818 81 A HN 0.534 nan 8.150 nan 0.000 0.445 82 G N -0.012 108.723 108.800 -0.108 0.000 2.418 82 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.217 82 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.217 82 G C 1.585 176.452 174.900 -0.056 0.000 1.158 82 G CA 1.153 46.205 45.100 -0.081 0.000 0.771 82 G HN 0.476 nan 8.290 nan 0.000 0.545 83 K N 0.556 120.919 120.400 -0.061 0.000 2.026 83 K HA 0.008 4.326 4.320 -0.002 0.000 0.208 83 K C 2.580 179.114 176.600 -0.109 0.000 1.048 83 K CA 0.813 57.060 56.287 -0.067 0.000 0.929 83 K CB -1.277 31.187 32.500 -0.060 0.000 0.713 83 K HN 0.268 nan 8.250 nan 0.000 0.439 84 V N 2.127 121.996 119.914 -0.075 0.000 2.287 84 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 84 V C 2.588 178.648 176.094 -0.056 0.000 1.053 84 V CA 2.058 64.315 62.300 -0.072 0.000 1.027 84 V CB -0.926 30.903 31.823 0.011 0.000 0.646 84 V HN 0.341 nan 8.190 nan 0.000 0.447 85 A N 0.139 122.949 122.820 -0.017 0.000 1.883 85 A HA -0.284 4.034 4.320 -0.002 0.000 0.217 85 A C 2.189 179.759 177.584 -0.024 0.000 1.186 85 A CA 2.188 54.224 52.037 -0.001 0.000 0.624 85 A CB -0.569 18.436 19.000 0.008 0.000 0.822 85 A HN 0.624 nan 8.150 nan 0.000 0.444 86 E N 0.180 120.358 120.200 -0.037 0.000 2.033 86 E HA -0.177 4.171 4.350 -0.002 0.000 0.199 86 E C 1.905 178.483 176.600 -0.037 0.000 1.011 86 E CA 2.116 58.505 56.400 -0.018 0.000 0.815 86 E CB -0.827 28.877 29.700 0.006 0.000 0.755 86 E HN 0.419 nan 8.360 nan 0.000 0.451 87 V N 0.275 120.082 119.914 -0.179 0.000 2.392 87 V HA -0.219 3.900 4.120 -0.002 0.000 0.249 87 V C 1.910 177.952 176.094 -0.087 0.000 1.059 87 V CA 2.178 64.317 62.300 -0.267 0.000 1.051 87 V CB -0.425 31.003 31.823 -0.658 0.000 0.658 87 V HN 0.184 nan 8.190 nan 0.000 0.455 88 K N 0.516 120.882 120.400 -0.056 0.000 2.057 88 K HA -0.102 4.216 4.320 -0.002 0.000 0.206 88 K C 2.141 178.771 176.600 0.050 0.000 1.050 88 K CA 1.671 57.976 56.287 0.030 0.000 0.935 88 K CB -0.481 32.062 32.500 0.071 0.000 0.715 88 K HN 0.527 nan 8.250 nan 0.000 0.439 89 K N 0.842 121.251 120.400 0.016 0.000 2.283 89 K HA -0.025 4.294 4.320 -0.002 0.000 0.202 89 K C 1.199 177.823 176.600 0.041 0.000 1.048 89 K CA 0.656 56.954 56.287 0.018 0.000 0.948 89 K CB 0.002 32.506 32.500 0.008 0.000 0.742 89 K HN 0.111 nan 8.250 nan 0.000 0.458 90 N N 0.264 118.996 118.700 0.054 0.000 2.383 90 N HA -0.006 4.732 4.740 -0.002 0.000 0.192 90 N C 0.552 176.105 175.510 0.072 0.000 1.141 90 N CA 0.802 53.898 53.050 0.076 0.000 0.851 90 N CB 0.939 39.506 38.487 0.133 0.000 0.976 90 N HN 0.314 nan 8.380 nan 0.000 0.465 91 G N 1.291 110.134 108.800 0.073 0.000 2.198 91 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.257 91 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.257 91 G C -0.077 174.863 174.900 0.067 0.000 1.042 91 G CA -0.020 45.127 45.100 0.078 0.000 0.791 91 G HN 0.348 nan 8.290 nan 0.000 0.502 92 R N -1.224 119.310 120.500 0.056 0.000 2.854 92 R HA 0.669 5.008 4.340 -0.002 0.000 0.271 92 R C 0.173 176.483 176.300 0.017 0.000 0.994 92 R CA -1.183 54.940 56.100 0.038 0.000 0.945 92 R CB 1.571 31.896 30.300 0.041 0.000 1.194 92 R HN 0.175 nan 8.270 nan 0.000 0.476 93 I N 2.098 122.689 120.570 0.035 0.000 2.396 93 I HA 0.033 4.202 4.170 -0.002 0.000 0.289 93 I C 0.477 176.601 176.117 0.011 0.000 1.056 93 I CA 0.038 61.373 61.300 0.059 0.000 1.365 93 I CB 1.103 39.246 38.000 0.238 0.000 1.407 93 I HN 0.634 nan 8.210 nan 0.000 0.509 94 S N 7.801 123.468 115.700 -0.056 0.000 2.528 94 S HA 0.429 4.898 4.470 -0.002 0.000 0.277 94 S C -0.497 174.107 174.600 0.007 0.000 1.297 94 S CA -0.772 57.382 58.200 -0.077 0.000 1.052 94 S CB 1.302 64.429 63.200 -0.122 0.000 0.917 94 S HN 0.594 nan 8.310 nan 0.000 0.492 95 L N 4.339 125.570 121.223 0.013 0.000 2.345 95 L HA 0.490 4.829 4.340 -0.002 0.000 0.274 95 L C -1.330 175.561 176.870 0.034 0.000 0.999 95 L CA -0.806 54.072 54.840 0.063 0.000 0.849 95 L CB 1.230 43.341 42.059 0.086 0.000 1.220 95 L HN 0.613 nan 8.230 nan 0.000 0.422 96 V N 6.225 126.165 119.914 0.043 0.000 2.385 96 V HA 0.251 4.370 4.120 -0.002 0.000 0.269 96 V C 0.386 176.512 176.094 0.054 0.000 1.043 96 V CA -0.361 61.973 62.300 0.056 0.000 0.906 96 V CB 1.355 33.229 31.823 0.086 0.000 0.995 96 V HN 0.580 nan 8.190 nan 0.000 0.467 97 L N 5.782 127.040 121.223 0.058 0.000 2.295 97 L HA 0.541 4.880 4.340 -0.002 0.000 0.288 97 L C 1.010 177.930 176.870 0.083 0.000 1.079 97 L CA 0.135 55.008 54.840 0.054 0.000 0.830 97 L CB 0.542 42.630 42.059 0.049 0.000 1.200 97 L HN 0.754 nan 8.230 nan 0.000 0.438 98 G N 1.662 110.507 108.800 0.075 0.000 2.613 98 G HA2 0.636 4.594 3.960 -0.002 0.000 0.303 98 G HA3 0.636 4.594 3.960 -0.002 0.000 0.303 98 G C 0.198 175.168 174.900 0.115 0.000 1.312 98 G CA 0.092 45.258 45.100 0.110 0.000 1.036 98 G HN 0.616 nan 8.290 nan 0.000 0.513 99 G N -0.901 107.989 108.800 0.151 0.000 3.441 99 G HA2 0.431 4.390 3.960 -0.002 0.000 0.195 99 G HA3 0.431 4.390 3.960 -0.002 0.000 0.195 99 G C -0.230 174.750 174.900 0.133 0.000 1.633 99 G CA 0.407 45.588 45.100 0.135 0.000 0.895 99 G HN 0.829 nan 8.290 nan 0.000 0.654 100 D N -2.358 118.138 120.400 0.161 0.000 2.358 100 D HA 0.146 4.785 4.640 -0.002 0.000 0.244 100 D C 0.736 177.214 176.300 0.296 0.000 1.163 100 D CA -0.385 53.747 54.000 0.220 0.000 0.945 100 D CB 0.878 41.792 40.800 0.191 0.000 1.152 100 D HN 0.483 nan 8.370 nan 0.000 0.451 101 H N -0.865 118.350 119.070 0.243 0.000 2.567 101 H HA -0.079 4.476 4.556 -0.002 0.000 0.276 101 H C 1.568 177.055 175.328 0.265 0.000 1.016 101 H CA 0.527 56.705 56.048 0.217 0.000 1.186 101 H CB 0.387 30.271 29.762 0.204 0.000 1.351 101 H HN 0.509 nan 8.280 nan 0.000 0.605 102 S N -0.093 115.847 115.700 0.400 0.000 2.447 102 S HA -0.117 4.351 4.470 -0.002 0.000 0.233 102 S C 1.917 176.662 174.600 0.242 0.000 1.006 102 S CA 0.509 58.889 58.200 0.300 0.000 0.957 102 S CB -0.382 62.991 63.200 0.288 0.000 0.773 102 S HN 0.420 nan 8.310 nan 0.000 0.507 103 L N 1.129 122.495 121.223 0.238 0.000 2.353 103 L HA -0.003 4.336 4.340 -0.002 0.000 0.220 103 L C 2.968 179.967 176.870 0.214 0.000 1.133 103 L CA 0.807 55.740 54.840 0.155 0.000 0.798 103 L CB -0.724 41.417 42.059 0.137 0.000 0.922 103 L HN 0.478 nan 8.230 nan 0.000 0.445 104 A N 0.339 123.340 122.820 0.302 0.000 2.019 104 A HA -0.166 4.152 4.320 -0.002 0.000 0.219 104 A C 2.204 179.949 177.584 0.267 0.000 1.164 104 A CA 1.284 53.513 52.037 0.320 0.000 0.644 104 A CB -0.548 18.677 19.000 0.375 0.000 0.805 104 A HN 0.395 nan 8.150 nan 0.000 0.449 105 I N -0.490 120.225 120.570 0.242 0.000 2.179 105 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 105 I C 2.661 178.944 176.117 0.277 0.000 1.088 105 I CA 1.355 62.783 61.300 0.214 0.000 1.357 105 I CB -0.554 37.538 38.000 0.154 0.000 1.051 105 I HN 0.397 nan 8.210 nan 0.000 0.409 106 G N -0.881 108.091 108.800 0.288 0.000 2.408 106 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.215 106 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.215 106 G C 1.747 176.762 174.900 0.191 0.000 1.156 106 G CA 0.799 46.070 45.100 0.284 0.000 0.793 106 G HN 0.334 nan 8.290 nan 0.000 0.535 107 S N 0.095 115.901 115.700 0.178 0.000 2.356 107 S HA -0.014 4.455 4.470 -0.002 0.000 0.223 107 S C 2.357 177.027 174.600 0.117 0.000 1.032 107 S CA 0.894 59.202 58.200 0.180 0.000 1.005 107 S CB -0.234 63.122 63.200 0.261 0.000 0.867 107 S HN 0.347 nan 8.310 nan 0.000 0.449 108 I N 0.673 121.246 120.570 0.004 0.000 2.353 108 I HA -0.079 4.090 4.170 -0.002 0.000 0.248 108 I C 2.477 178.606 176.117 0.020 0.000 1.119 108 I CA 0.678 61.874 61.300 -0.174 0.000 1.417 108 I CB -0.344 37.558 38.000 -0.164 0.000 1.078 108 I HN 0.260 nan 8.210 nan 0.000 0.421 109 S N 0.915 116.686 115.700 0.119 0.000 2.348 109 S HA -0.117 4.352 4.470 -0.002 0.000 0.221 109 S C 2.155 176.856 174.600 0.169 0.000 1.033 109 S CA 1.506 59.806 58.200 0.167 0.000 1.010 109 S CB -0.730 62.654 63.200 0.306 0.000 0.891 109 S HN 0.611 nan 8.310 nan 0.000 0.442 110 G N 0.425 109.328 108.800 0.172 0.000 2.440 110 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 110 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 110 G C 1.150 176.148 174.900 0.163 0.000 1.154 110 G CA 1.160 46.339 45.100 0.131 0.000 0.767 110 G HN 0.674 nan 8.290 nan 0.000 0.552 111 H N 0.548 119.656 119.070 0.064 0.000 2.321 111 H HA 0.011 4.566 4.556 -0.002 0.000 0.300 111 H C 2.801 178.186 175.328 0.096 0.000 1.087 111 H CA 0.954 57.061 56.048 0.098 0.000 1.319 111 H CB 0.079 29.905 29.762 0.106 0.000 1.379 111 H HN 0.352 nan 8.280 nan 0.000 0.501 112 A N 1.004 123.888 122.820 0.106 0.000 2.015 112 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 112 A C 2.365 179.972 177.584 0.039 0.000 1.163 112 A CA 1.082 53.130 52.037 0.017 0.000 0.646 112 A CB -0.394 18.603 19.000 -0.004 0.000 0.806 112 A HN 0.455 nan 8.150 nan 0.000 0.448 113 R N -0.781 119.755 120.500 0.061 0.000 2.105 113 R HA -0.102 4.237 4.340 -0.002 0.000 0.239 113 R C 1.731 178.019 176.300 -0.021 0.000 1.135 113 R CA 1.668 57.788 56.100 0.033 0.000 0.967 113 R CB -0.329 29.999 30.300 0.048 0.000 0.861 113 R HN 0.429 nan 8.270 nan 0.000 0.442 114 V N -0.697 119.187 119.914 -0.050 0.000 2.992 114 V HA -0.024 4.095 4.120 -0.002 0.000 0.250 114 V C 0.438 176.220 176.094 -0.521 0.000 1.090 114 V CA 0.877 63.023 62.300 -0.255 0.000 1.101 114 V CB -0.096 31.567 31.823 -0.267 0.000 0.743 114 V HN 0.312 nan 8.190 nan 0.000 0.468 115 H N 0.444 119.561 119.070 0.079 0.000 2.429 115 H HA 0.233 4.788 4.556 -0.003 0.000 0.231 115 H C -1.935 173.368 175.328 -0.041 0.000 1.416 115 H CA -1.488 54.576 56.048 0.027 0.000 1.443 115 H CB 0.953 30.748 29.762 0.054 0.000 1.591 115 H HN 0.215 nan 8.280 nan 0.000 0.507 116 P HA -0.150 nan 4.420 nan 0.000 0.222 116 P C 0.733 178.035 177.300 0.003 0.000 1.142 116 P CA 1.151 64.258 63.100 0.011 0.000 0.788 116 P CB 0.335 32.040 31.700 0.009 0.000 0.767 117 D N -0.280 120.133 120.400 0.022 0.000 2.325 117 D HA 0.028 4.667 4.640 -0.002 0.000 0.225 117 D C 0.959 177.250 176.300 -0.014 0.000 1.096 117 D CA -0.368 53.635 54.000 0.005 0.000 0.844 117 D CB -0.958 39.852 40.800 0.018 0.000 0.925 117 D HN 0.152 nan 8.370 nan 0.000 0.513 118 L N -0.792 120.404 121.223 -0.045 0.000 2.482 118 L HA 0.588 4.926 4.340 -0.002 0.000 0.273 118 L C 0.413 177.261 176.870 -0.036 0.000 1.228 118 L CA -0.247 54.542 54.840 -0.086 0.000 0.827 118 L CB 0.399 42.294 42.059 -0.273 0.000 1.099 118 L HN -0.055 nan 8.230 nan 0.000 0.494 119 G N 1.195 109.996 108.800 0.001 0.000 2.495 119 G HA2 0.643 4.601 3.960 -0.002 0.000 0.318 119 G HA3 0.643 4.601 3.960 -0.002 0.000 0.318 119 G C -1.339 173.620 174.900 0.098 0.000 1.257 119 G CA -0.666 44.460 45.100 0.043 0.000 0.962 119 G HN 0.658 nan 8.290 nan 0.000 0.483 120 V N 2.082 122.068 119.914 0.121 0.000 2.513 120 V HA 0.487 4.606 4.120 -0.002 0.000 0.299 120 V C -0.662 175.534 176.094 0.170 0.000 1.035 120 V CA -0.689 61.728 62.300 0.195 0.000 0.889 120 V CB 1.535 33.502 31.823 0.240 0.000 0.988 120 V HN 0.580 nan 8.190 nan 0.000 0.440 121 I N 4.217 124.897 120.570 0.183 0.000 2.389 121 I HA 0.339 4.507 4.170 -0.002 0.000 0.288 121 I C -0.655 175.591 176.117 0.216 0.000 0.999 121 I CA -0.321 61.072 61.300 0.155 0.000 1.129 121 I CB 1.504 39.560 38.000 0.093 0.000 1.288 121 I HN 0.668 nan 8.210 nan 0.000 0.444 122 W N 7.956 129.266 121.300 0.017 0.000 2.299 122 W HA 0.540 5.199 4.660 -0.002 0.000 0.319 122 W C -1.366 175.210 176.519 0.095 0.000 1.008 122 W CA -0.734 56.659 57.345 0.080 0.000 1.384 122 W CB 1.557 31.040 29.460 0.037 0.000 1.220 122 W HN 0.108 nan 8.180 nan 0.000 0.402 123 V N 6.900 126.797 119.914 -0.028 0.000 2.385 123 V HA 0.303 4.422 4.120 -0.002 0.000 0.269 123 V C -0.002 175.985 176.094 -0.179 0.000 1.043 123 V CA 0.311 62.479 62.300 -0.219 0.000 0.906 123 V CB 1.037 32.393 31.823 -0.777 0.000 0.995 123 V HN 0.450 nan 8.190 nan 0.000 0.467 124 D N 2.984 123.412 120.400 0.048 0.000 2.728 124 D HA 0.396 5.035 4.640 -0.002 0.000 0.249 124 D C 0.284 176.615 176.300 0.053 0.000 1.225 124 D CA 0.018 54.099 54.000 0.134 0.000 0.748 124 D CB 2.323 43.420 40.800 0.495 0.000 1.326 124 D HN 0.410 nan 8.370 nan 0.000 0.426 125 A N 1.033 123.807 122.820 -0.075 0.000 2.178 125 A HA 0.166 4.485 4.320 -0.002 0.000 0.211 125 A C 0.187 177.441 177.584 -0.550 0.000 1.157 125 A CA 0.981 52.816 52.037 -0.337 0.000 0.780 125 A CB -0.247 18.461 19.000 -0.486 0.000 0.828 125 A HN 0.505 nan 8.150 nan 0.000 0.476 126 H N -2.599 116.509 119.070 0.064 0.000 2.731 126 H HA 0.426 4.980 4.556 -0.003 0.000 0.368 126 H C 1.119 176.418 175.328 -0.049 0.000 1.168 126 H CA 0.064 56.111 56.048 -0.002 0.000 1.181 126 H CB 1.373 31.147 29.762 0.021 0.000 1.743 126 H HN 0.098 nan 8.280 nan 0.000 0.547 127 T N -2.756 111.709 114.554 -0.148 0.000 3.067 127 T HA -0.016 4.333 4.350 -0.002 0.000 0.257 127 T C 0.154 174.682 174.700 -0.287 0.000 1.105 127 T CA 0.255 62.047 62.100 -0.512 0.000 1.104 127 T CB -0.207 68.241 68.868 -0.700 0.000 0.925 127 T HN 0.662 nan 8.240 nan 0.000 0.498 128 D N 0.462 120.814 120.400 -0.080 0.000 2.733 128 D HA -0.162 4.477 4.640 -0.002 0.000 0.232 128 D C 0.188 176.418 176.300 -0.117 0.000 1.161 128 D CA 0.401 54.373 54.000 -0.046 0.000 0.653 128 D CB -1.578 39.269 40.800 0.078 0.000 1.052 128 D HN 0.586 nan 8.370 nan 0.000 0.424 129 I N -0.889 119.612 120.570 -0.115 0.000 3.927 129 I HA 0.005 4.173 4.170 -0.002 0.000 0.332 129 I C 0.347 176.436 176.117 -0.047 0.000 1.485 129 I CA -0.280 60.965 61.300 -0.092 0.000 1.131 129 I CB 0.122 38.064 38.000 -0.097 0.000 1.092 129 I HN -0.111 nan 8.210 nan 0.000 0.410 130 N N 1.908 120.596 118.700 -0.020 0.000 2.479 130 N HA 0.083 4.822 4.740 -0.002 0.000 0.257 130 N C 0.221 175.727 175.510 -0.006 0.000 1.232 130 N CA 0.512 53.559 53.050 -0.005 0.000 0.920 130 N CB 1.043 39.539 38.487 0.016 0.000 1.105 130 N HN 0.265 nan 8.380 nan 0.000 0.444 131 T N -1.433 113.101 114.554 -0.034 0.000 2.897 131 T HA 0.379 4.727 4.350 -0.002 0.000 0.278 131 T C -1.961 172.712 174.700 -0.045 0.000 0.981 131 T CA -1.674 60.371 62.100 -0.090 0.000 0.973 131 T CB 1.613 70.411 68.868 -0.117 0.000 1.092 131 T HN 0.136 nan 8.240 nan 0.000 0.543 132 P HA 0.153 nan 4.420 nan 0.000 0.228 132 P C 0.901 178.222 177.300 0.035 0.000 1.151 132 P CA 0.705 63.822 63.100 0.029 0.000 0.770 132 P CB -0.045 31.681 31.700 0.043 0.000 0.786 133 L N -2.427 118.790 121.223 -0.010 0.000 2.638 133 L HA 0.132 4.470 4.340 -0.002 0.000 0.232 133 L C 1.893 178.747 176.870 -0.027 0.000 1.099 133 L CA 0.917 55.745 54.840 -0.019 0.000 0.883 133 L CB -0.575 41.467 42.059 -0.030 0.000 1.136 133 L HN 0.034 nan 8.230 nan 0.000 0.492 134 T N -5.136 109.404 114.554 -0.024 0.000 3.014 134 T HA -0.002 4.347 4.350 -0.002 0.000 0.250 134 T C 1.070 175.765 174.700 -0.009 0.000 1.060 134 T CA 0.055 62.141 62.100 -0.023 0.000 1.040 134 T CB -0.073 68.781 68.868 -0.023 0.000 0.971 134 T HN 0.029 nan 8.240 nan 0.000 0.497 135 T N 2.521 117.079 114.554 0.006 0.000 2.940 135 T HA 0.257 4.606 4.350 -0.002 0.000 0.309 135 T C 1.456 176.165 174.700 0.015 0.000 1.056 135 T CA 0.744 62.857 62.100 0.021 0.000 1.137 135 T CB 0.908 69.805 68.868 0.049 0.000 0.976 135 T HN 0.539 nan 8.240 nan 0.000 0.547 136 T N 0.112 114.676 114.554 0.017 0.000 3.000 136 T HA 0.070 4.418 4.350 -0.002 0.000 0.248 136 T C 2.165 176.877 174.700 0.020 0.000 1.034 136 T CA 0.572 62.679 62.100 0.011 0.000 1.060 136 T CB -0.194 68.677 68.868 0.005 0.000 0.983 136 T HN 0.588 nan 8.240 nan 0.000 0.482 137 S N 1.116 116.836 115.700 0.034 0.000 2.439 137 S HA 0.403 4.872 4.470 -0.002 0.000 0.224 137 S C 2.208 176.836 174.600 0.047 0.000 1.029 137 S CA 0.831 59.056 58.200 0.042 0.000 0.946 137 S CB -0.790 62.447 63.200 0.062 0.000 0.797 137 S HN 1.266 nan 8.310 nan 0.000 0.504 138 G N 1.622 110.458 108.800 0.061 0.000 2.179 138 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.260 138 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.260 138 G C -0.276 174.676 174.900 0.087 0.000 0.977 138 G CA 0.088 45.231 45.100 0.073 0.000 0.641 138 G HN 0.559 nan 8.290 nan 0.000 0.533 139 N N 0.624 119.378 118.700 0.090 0.000 2.411 139 N HA 0.404 5.142 4.740 -0.002 0.000 0.259 139 N C 1.576 177.192 175.510 0.176 0.000 1.103 139 N CA -0.273 52.820 53.050 0.072 0.000 0.954 139 N CB 1.238 39.715 38.487 -0.017 0.000 1.085 139 N HN 0.198 nan 8.380 nan 0.000 0.485 140 L N 1.607 122.924 121.223 0.156 0.000 2.349 140 L HA -0.191 4.148 4.340 -0.002 0.000 0.220 140 L C 1.935 178.970 176.870 0.276 0.000 1.130 140 L CA 1.091 56.048 54.840 0.196 0.000 0.791 140 L CB -0.466 41.704 42.059 0.186 0.000 0.918 140 L HN 0.726 nan 8.230 nan 0.000 0.444 141 H N -2.765 116.387 119.070 0.137 0.000 2.563 141 H HA 0.051 4.605 4.556 -0.002 0.000 0.272 141 H C 1.599 177.023 175.328 0.161 0.000 1.005 141 H CA 0.386 56.539 56.048 0.175 0.000 1.171 141 H CB -0.000 29.866 29.762 0.174 0.000 1.351 141 H HN 0.214 nan 8.280 nan 0.000 0.602 142 G N 0.091 109.046 108.800 0.258 0.000 3.575 142 G HA2 0.098 4.056 3.960 -0.002 0.000 0.273 142 G HA3 0.098 4.056 3.960 -0.002 0.000 0.273 142 G C 0.611 175.566 174.900 0.092 0.000 1.053 142 G CA -0.295 44.845 45.100 0.067 0.000 0.803 142 G HN 0.455 nan 8.290 nan 0.000 0.528 143 Q N -0.254 119.633 119.800 0.146 0.000 2.126 143 Q HA 0.089 4.428 4.340 -0.002 0.000 0.233 143 Q C -1.084 175.046 176.000 0.216 0.000 0.788 143 Q CA -0.572 55.328 55.803 0.162 0.000 0.968 143 Q CB 1.031 29.909 28.738 0.233 0.000 1.163 143 Q HN 0.255 nan 8.270 nan 0.000 0.471 144 P HA -0.217 nan 4.420 nan 0.000 0.218 144 P C 1.343 178.733 177.300 0.150 0.000 1.154 144 P CA 1.379 64.592 63.100 0.189 0.000 0.872 144 P CB 0.095 31.956 31.700 0.269 0.000 0.790 145 V N 1.197 121.085 119.914 -0.043 0.000 2.490 145 V HA -0.206 3.912 4.120 -0.002 0.000 0.250 145 V C 3.054 179.126 176.094 -0.036 0.000 1.061 145 V CA 2.330 64.540 62.300 -0.149 0.000 1.064 145 V CB -1.819 29.781 31.823 -0.371 0.000 0.670 145 V HN 0.322 nan 8.190 nan 0.000 0.461 146 S N 0.043 115.743 115.700 -0.000 0.000 2.399 146 S HA -0.169 4.299 4.470 -0.002 0.000 0.231 146 S C 1.860 176.398 174.600 -0.103 0.000 1.022 146 S CA 1.378 59.538 58.200 -0.066 0.000 0.983 146 S CB -0.739 62.392 63.200 -0.115 0.000 0.803 146 S HN 0.469 nan 8.310 nan 0.000 0.480 147 F N 1.551 121.438 119.950 -0.105 0.000 2.325 147 F HA 0.287 4.813 4.527 -0.002 0.000 0.299 147 F C 1.995 177.736 175.800 -0.098 0.000 1.090 147 F CA 0.695 58.622 58.000 -0.123 0.000 1.392 147 F CB -0.259 38.665 39.000 -0.126 0.000 1.053 147 F HN 0.181 nan 8.300 nan 0.000 0.521 148 L N -0.875 120.416 121.223 0.112 0.000 2.375 148 L HA 0.052 4.391 4.340 -0.002 0.000 0.215 148 L C 0.542 177.411 176.870 -0.002 0.000 1.108 148 L CA 0.098 54.968 54.840 0.049 0.000 0.830 148 L CB -0.265 41.831 42.059 0.062 0.000 0.959 148 L HN -0.076 nan 8.230 nan 0.000 0.457 149 L N 0.831 122.038 121.223 -0.026 0.000 2.360 149 L HA 0.055 4.394 4.340 -0.002 0.000 0.276 149 L C 1.280 178.121 176.870 -0.048 0.000 1.121 149 L CA 0.060 54.876 54.840 -0.041 0.000 0.845 149 L CB 1.002 43.030 42.059 -0.052 0.000 1.143 149 L HN 0.094 nan 8.230 nan 0.000 0.452 150 K N 1.904 122.281 120.400 -0.038 0.000 2.148 150 K HA -0.148 4.170 4.320 -0.002 0.000 0.204 150 K C 1.426 178.000 176.600 -0.044 0.000 1.050 150 K CA 1.190 57.454 56.287 -0.039 0.000 0.942 150 K CB 0.155 32.637 32.500 -0.029 0.000 0.724 150 K HN 0.541 nan 8.250 nan 0.000 0.446 151 E N 0.533 120.708 120.200 -0.042 0.000 2.204 151 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 151 E C 0.991 177.562 176.600 -0.049 0.000 0.989 151 E CA 0.643 57.019 56.400 -0.041 0.000 0.824 151 E CB 0.089 29.766 29.700 -0.038 0.000 0.756 151 E HN 0.023 nan 8.360 nan 0.000 0.477 152 L N 0.646 121.831 121.223 -0.063 0.000 2.612 152 L HA 0.096 4.434 4.340 -0.002 0.000 0.230 152 L C 0.576 177.385 176.870 -0.103 0.000 1.140 152 L CA 0.445 55.236 54.840 -0.082 0.000 0.896 152 L CB -0.420 41.578 42.059 -0.102 0.000 1.065 152 L HN -0.090 nan 8.230 nan 0.000 0.447 153 K N 0.043 120.392 120.400 -0.085 0.000 2.378 153 K HA 0.363 4.682 4.320 -0.002 0.000 0.288 153 K C 0.998 177.554 176.600 -0.073 0.000 1.057 153 K CA 0.878 57.113 56.287 -0.087 0.000 0.971 153 K CB 0.098 32.559 32.500 -0.065 0.000 0.975 153 K HN 0.276 nan 8.250 nan 0.000 0.475 154 G N 4.204 112.955 108.800 -0.082 0.000 2.316 154 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.203 154 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.203 154 G C 0.646 175.506 174.900 -0.066 0.000 0.999 154 G CA -0.359 44.704 45.100 -0.062 0.000 0.649 154 G HN 0.570 nan 8.290 nan 0.000 0.489 155 K N 0.170 120.517 120.400 -0.088 0.000 2.354 155 K HA 0.401 4.720 4.320 -0.002 0.000 0.194 155 K C 0.726 177.245 176.600 -0.135 0.000 1.038 155 K CA 0.093 56.327 56.287 -0.089 0.000 1.052 155 K CB 0.742 33.195 32.500 -0.078 0.000 0.861 155 K HN 0.402 nan 8.250 nan 0.000 0.535 156 I N 5.048 125.504 120.570 -0.191 0.000 2.297 156 I HA 0.177 4.346 4.170 -0.002 0.000 0.291 156 I C -1.886 174.110 176.117 -0.200 0.000 1.033 156 I CA -3.029 58.091 61.300 -0.300 0.000 1.253 156 I CB 0.307 38.014 38.000 -0.487 0.000 1.396 156 I HN -0.093 nan 8.210 nan 0.000 0.476 157 P HA 0.124 nan 4.420 nan 0.000 0.273 157 P C -0.598 176.643 177.300 -0.098 0.000 1.250 157 P CA -0.409 62.682 63.100 -0.015 0.000 0.793 157 P CB 1.052 32.857 31.700 0.174 0.000 1.011 158 D N 0.500 120.862 120.400 -0.064 0.000 2.416 158 D HA 0.156 4.794 4.640 -0.002 0.000 0.240 158 D C -0.108 175.949 176.300 -0.404 0.000 1.250 158 D CA 0.109 54.028 54.000 -0.135 0.000 0.967 158 D CB -0.040 40.733 40.800 -0.045 0.000 1.059 158 D HN -0.006 nan 8.370 nan 0.000 0.512 159 V N 4.139 123.784 119.914 -0.448 0.000 2.498 159 V HA 0.170 4.288 4.120 -0.002 0.000 0.279 159 V C -1.886 174.134 176.094 -0.123 0.000 1.048 159 V CA -1.681 60.209 62.300 -0.683 0.000 0.967 159 V CB 1.284 32.887 31.823 -0.368 0.000 0.988 159 V HN 0.249 nan 8.190 nan 0.000 0.473 160 P HA 0.202 nan 4.420 nan 0.000 0.262 160 P C 0.927 178.316 177.300 0.149 0.000 1.182 160 P CA 1.438 64.564 63.100 0.043 0.000 0.761 160 P CB 0.543 32.274 31.700 0.053 0.000 0.795 161 G N 1.714 110.556 108.800 0.070 0.000 2.194 161 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.236 161 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.236 161 G C 0.368 175.145 174.900 -0.205 0.000 0.987 161 G CA -0.323 44.722 45.100 -0.091 0.000 0.635 161 G HN 0.456 nan 8.290 nan 0.000 0.520 162 F N 1.630 121.631 119.950 0.086 0.000 2.698 162 F HA 0.308 4.834 4.527 -0.003 0.000 0.304 162 F C 2.081 177.758 175.800 -0.204 0.000 1.108 162 F CA 0.577 58.523 58.000 -0.090 0.000 1.263 162 F CB 0.698 39.693 39.000 -0.008 0.000 1.013 162 F HN 0.230 nan 8.300 nan 0.000 0.532 163 S N 0.532 116.289 115.700 0.095 0.000 2.447 163 S HA -0.169 4.299 4.470 -0.002 0.000 0.233 163 S C 1.825 176.448 174.600 0.039 0.000 1.006 163 S CA 0.742 58.976 58.200 0.056 0.000 0.957 163 S CB -0.806 62.446 63.200 0.086 0.000 0.773 163 S HN 0.671 nan 8.310 nan 0.000 0.507 164 W N 1.972 123.300 121.300 0.046 0.000 2.519 164 W HA 0.293 4.952 4.660 -0.001 0.000 0.266 164 W C -0.164 176.391 176.519 0.060 0.000 1.253 164 W CA -0.390 56.974 57.345 0.031 0.000 1.274 164 W CB -1.115 28.342 29.460 -0.006 0.000 1.114 164 W HN -0.019 nan 8.180 nan 0.000 0.596 165 V N 3.149 122.532 119.914 -0.884 0.000 2.655 165 V HA 0.119 4.238 4.120 -0.002 0.000 0.300 165 V C 0.252 176.188 176.094 -0.263 0.000 1.044 165 V CA 0.951 62.777 62.300 -0.790 0.000 1.095 165 V CB 0.815 32.249 31.823 -0.648 0.000 0.952 165 V HN 0.013 nan 8.190 nan 0.000 0.485 166 T N 6.395 120.851 114.554 -0.163 0.000 2.965 166 T HA 0.349 4.697 4.350 -0.002 0.000 0.306 166 T C -2.594 172.080 174.700 -0.043 0.000 0.991 166 T CA -0.905 61.158 62.100 -0.063 0.000 1.001 166 T CB 1.587 70.450 68.868 -0.008 0.000 0.984 166 T HN 0.457 nan 8.240 nan 0.000 0.446 167 P HA 0.043 nan 4.420 nan 0.000 0.260 167 P C 0.781 178.073 177.300 -0.014 0.000 1.172 167 P CA -0.124 62.960 63.100 -0.026 0.000 0.760 167 P CB 0.181 31.857 31.700 -0.040 0.000 0.773 168 C N 3.023 122.320 119.300 -0.004 0.000 3.188 168 C HA 0.431 4.890 4.460 -0.002 0.000 0.315 168 C C 0.847 175.831 174.990 -0.010 0.000 1.285 168 C CA -0.443 58.574 59.018 -0.002 0.000 1.729 168 C CB -1.287 26.458 27.740 0.008 0.000 2.257 168 C HN 0.557 nan 8.230 nan 0.000 0.645 169 I N 0.048 120.612 120.570 -0.011 0.000 2.603 169 I HA 0.728 4.897 4.170 -0.002 0.000 0.300 169 I C -0.487 175.620 176.117 -0.017 0.000 1.017 169 I CA -0.324 60.967 61.300 -0.014 0.000 1.098 169 I CB 2.019 40.013 38.000 -0.010 0.000 1.279 169 I HN -0.059 nan 8.210 nan 0.000 0.437 170 S N 2.682 118.372 115.700 -0.015 0.000 2.654 170 S HA 0.539 5.008 4.470 -0.002 0.000 0.283 170 S C 1.223 175.817 174.600 -0.009 0.000 1.180 170 S CA -0.130 58.060 58.200 -0.016 0.000 1.021 170 S CB 1.778 64.969 63.200 -0.015 0.000 1.018 170 S HN 0.884 nan 8.310 nan 0.000 0.532 171 A N 1.931 124.746 122.820 -0.009 0.000 1.958 171 A HA -0.231 4.087 4.320 -0.002 0.000 0.221 171 A C 1.892 179.502 177.584 0.044 0.000 1.178 171 A CA 2.144 54.183 52.037 0.004 0.000 0.642 171 A CB -0.787 18.213 19.000 -0.000 0.000 0.816 171 A HN 0.885 nan 8.150 nan 0.000 0.453 172 K N -0.967 119.462 120.400 0.049 0.000 2.439 172 K HA -0.034 4.285 4.320 -0.002 0.000 0.197 172 K C 0.023 176.679 176.600 0.094 0.000 1.041 172 K CA 1.238 57.581 56.287 0.094 0.000 0.970 172 K CB -0.053 32.451 32.500 0.007 0.000 0.773 172 K HN 0.281 nan 8.250 nan 0.000 0.479 173 D N 0.940 121.373 120.400 0.054 0.000 2.328 173 D HA 0.126 4.765 4.640 -0.002 0.000 0.221 173 D C 0.086 176.433 176.300 0.077 0.000 1.072 173 D CA 0.275 54.303 54.000 0.047 0.000 0.850 173 D CB 0.330 41.136 40.800 0.010 0.000 0.922 173 D HN 0.350 nan 8.370 nan 0.000 0.516 174 I N 0.173 120.793 120.570 0.084 0.000 2.730 174 I HA 0.309 4.477 4.170 -0.002 0.000 0.298 174 I C -1.634 174.473 176.117 -0.017 0.000 1.089 174 I CA -0.819 60.485 61.300 0.007 0.000 1.041 174 I CB 2.409 40.321 38.000 -0.147 0.000 1.235 174 I HN -0.410 nan 8.210 nan 0.000 0.423 175 V N 6.693 126.591 119.914 -0.027 0.000 2.588 175 V HA 0.425 4.544 4.120 -0.002 0.000 0.304 175 V C -1.174 174.939 176.094 0.032 0.000 1.042 175 V CA -0.550 61.754 62.300 0.007 0.000 0.877 175 V CB 1.705 33.597 31.823 0.116 0.000 0.996 175 V HN 0.532 nan 8.190 nan 0.000 0.425 176 Y N 4.395 124.820 120.300 0.209 0.000 2.334 176 Y HA 0.667 5.215 4.550 -0.003 0.000 0.328 176 Y C 0.121 176.189 175.900 0.279 0.000 1.130 176 Y CA -0.964 57.279 58.100 0.239 0.000 1.163 176 Y CB 1.453 40.017 38.460 0.172 0.000 1.207 176 Y HN 0.321 nan 8.280 nan 0.000 0.471 177 I N 1.806 122.616 120.570 0.400 0.000 2.512 177 I HA 0.372 4.541 4.170 -0.002 0.000 0.287 177 I C 0.612 176.830 176.117 0.170 0.000 1.069 177 I CA -0.586 60.873 61.300 0.265 0.000 1.056 177 I CB 1.314 39.391 38.000 0.128 0.000 1.229 177 I HN 0.814 nan 8.210 nan 0.000 0.429 178 G N 5.371 114.261 108.800 0.150 0.000 2.179 178 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.220 178 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.220 178 G C 0.194 175.114 174.900 0.034 0.000 0.990 178 G CA -0.555 44.589 45.100 0.073 0.000 0.646 178 G HN 0.474 nan 8.290 nan 0.000 0.517 179 L N 0.493 121.740 121.223 0.040 0.000 2.559 179 L HA 0.345 4.683 4.340 -0.002 0.000 0.282 179 L C 1.689 178.518 176.870 -0.069 0.000 1.232 179 L CA 1.290 56.094 54.840 -0.061 0.000 0.885 179 L CB 0.274 42.258 42.059 -0.124 0.000 1.131 179 L HN 0.564 nan 8.230 nan 0.000 0.498 180 R N 0.030 120.454 120.500 -0.127 0.000 2.424 180 R HA 0.198 4.536 4.340 -0.002 0.000 0.300 180 R C -0.786 175.444 176.300 -0.116 0.000 0.730 180 R CA -0.424 55.617 56.100 -0.099 0.000 0.969 180 R CB 0.120 30.381 30.300 -0.064 0.000 1.669 180 R HN 0.493 nan 8.270 nan 0.000 0.500 181 D N 1.237 121.546 120.400 -0.151 0.000 2.934 181 D HA 0.189 4.827 4.640 -0.002 0.000 0.249 181 D C -1.419 174.881 176.300 0.000 0.000 1.293 181 D CA -0.181 53.781 54.000 -0.063 0.000 0.812 181 D CB 1.542 42.316 40.800 -0.044 0.000 1.439 181 D HN 0.040 nan 8.370 nan 0.000 0.555 182 V N 2.127 122.004 119.914 -0.063 0.000 2.398 182 V HA 0.393 4.511 4.120 -0.002 0.000 0.286 182 V C 0.452 176.515 176.094 -0.052 0.000 1.026 182 V CA -0.888 61.368 62.300 -0.072 0.000 0.868 182 V CB 1.758 33.494 31.823 -0.146 0.000 0.982 182 V HN 0.263 nan 8.190 nan 0.000 0.443 183 D N 5.648 126.035 120.400 -0.022 0.000 2.360 183 D HA 0.177 4.816 4.640 -0.002 0.000 0.242 183 D C -1.500 174.798 176.300 -0.002 0.000 1.184 183 D CA -1.361 52.631 54.000 -0.013 0.000 0.930 183 D CB 1.209 42.008 40.800 -0.003 0.000 1.161 183 D HN 0.239 nan 8.370 nan 0.000 0.447 184 P HA -0.090 nan 4.420 nan 0.000 0.215 184 P C 1.390 178.737 177.300 0.079 0.000 1.157 184 P CA 1.428 64.548 63.100 0.034 0.000 0.868 184 P CB 0.143 31.847 31.700 0.005 0.000 0.788 185 G N -0.112 108.710 108.800 0.038 0.000 2.422 185 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 185 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 185 G C 1.452 176.405 174.900 0.089 0.000 1.146 185 G CA 0.597 45.726 45.100 0.047 0.000 0.769 185 G HN 0.285 nan 8.290 nan 0.000 0.547 186 E N -0.625 119.599 120.200 0.040 0.000 2.110 186 E HA -0.137 4.211 4.350 -0.002 0.000 0.193 186 E C 2.117 178.715 176.600 -0.004 0.000 0.988 186 E CA 0.609 57.006 56.400 -0.005 0.000 0.804 186 E CB -0.285 29.384 29.700 -0.052 0.000 0.745 186 E HN 0.583 nan 8.360 nan 0.000 0.458 187 H N -0.441 118.584 119.070 -0.074 0.000 2.389 187 H HA -0.165 4.390 4.556 -0.002 0.000 0.299 187 H C 2.058 177.360 175.328 -0.044 0.000 1.081 187 H CA 1.439 57.424 56.048 -0.106 0.000 1.345 187 H CB 0.045 29.756 29.762 -0.086 0.000 1.393 187 H HN 0.219 nan 8.280 nan 0.000 0.520 188 Y N 1.345 121.611 120.300 -0.058 0.000 2.128 188 Y HA -0.215 4.333 4.550 -0.003 0.000 0.284 188 Y C 2.482 178.315 175.900 -0.111 0.000 1.154 188 Y CA 1.761 59.809 58.100 -0.087 0.000 1.149 188 Y CB -0.544 37.894 38.460 -0.037 0.000 0.976 188 Y HN 0.117 nan 8.280 nan 0.000 0.505 189 I N -0.285 120.259 120.570 -0.043 0.000 2.179 189 I HA -0.354 3.815 4.170 -0.002 0.000 0.242 189 I C 2.466 178.473 176.117 -0.183 0.000 1.088 189 I CA 1.350 62.581 61.300 -0.114 0.000 1.357 189 I CB -0.564 37.425 38.000 -0.018 0.000 1.051 189 I HN 0.298 nan 8.210 nan 0.000 0.409 190 L N 0.486 121.596 121.223 -0.187 0.000 1.990 190 L HA -0.263 4.075 4.340 -0.002 0.000 0.213 190 L C 2.732 179.498 176.870 -0.174 0.000 1.072 190 L CA 1.565 56.300 54.840 -0.175 0.000 0.755 190 L CB -0.613 41.259 42.059 -0.311 0.000 0.889 190 L HN 0.238 nan 8.230 nan 0.000 0.432 191 K N -0.688 119.533 120.400 -0.299 0.000 2.097 191 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 191 K C 2.042 178.487 176.600 -0.259 0.000 1.050 191 K CA 1.404 57.536 56.287 -0.258 0.000 0.938 191 K CB -0.664 31.643 32.500 -0.323 0.000 0.718 191 K HN 0.324 nan 8.250 nan 0.000 0.442 192 T N 2.041 116.361 114.554 -0.389 0.000 2.777 192 T HA -0.016 4.332 4.350 -0.002 0.000 0.266 192 T C 1.783 176.359 174.700 -0.207 0.000 1.040 192 T CA 0.907 62.778 62.100 -0.383 0.000 1.141 192 T CB -0.029 68.457 68.868 -0.637 0.000 0.868 192 T HN 0.111 nan 8.240 nan 0.000 0.444 193 L N 0.397 121.523 121.223 -0.161 0.000 2.591 193 L HA 0.291 4.630 4.340 -0.002 0.000 0.228 193 L C 1.711 178.550 176.870 -0.051 0.000 1.133 193 L CA 0.111 54.899 54.840 -0.087 0.000 0.880 193 L CB -0.576 41.444 42.059 -0.064 0.000 1.033 193 L HN 0.441 nan 8.230 nan 0.000 0.450 194 G N 1.673 110.436 108.800 -0.061 0.000 2.273 194 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.280 194 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.280 194 G C 0.243 175.149 174.900 0.010 0.000 1.047 194 G CA -0.074 45.009 45.100 -0.029 0.000 0.869 194 G HN 0.333 nan 8.290 nan 0.000 0.502 195 I N -0.293 120.301 120.570 0.040 0.000 2.648 195 I HA 0.139 4.307 4.170 -0.002 0.000 0.284 195 I C 0.931 177.100 176.117 0.086 0.000 1.153 195 I CA -0.200 61.153 61.300 0.089 0.000 1.426 195 I CB 0.757 38.846 38.000 0.149 0.000 1.381 195 I HN 0.083 nan 8.210 nan 0.000 0.571 196 K N 7.546 127.916 120.400 -0.051 0.000 2.297 196 K HA 0.256 4.575 4.320 -0.002 0.000 0.286 196 K C -1.228 175.309 176.600 -0.105 0.000 1.053 196 K CA 0.034 56.126 56.287 -0.324 0.000 0.940 196 K CB 0.307 32.291 32.500 -0.860 0.000 1.019 196 K HN 0.414 nan 8.250 nan 0.000 0.475 197 Y N 1.430 121.570 120.300 -0.267 0.000 2.571 197 Y HA 0.604 5.152 4.550 -0.003 0.000 0.341 197 Y C -1.628 174.051 175.900 -0.368 0.000 1.076 197 Y CA -1.607 56.437 58.100 -0.093 0.000 1.029 197 Y CB 0.978 39.474 38.460 0.059 0.000 1.308 197 Y HN 0.302 nan 8.280 nan 0.000 0.461 198 F N 2.689 122.767 119.950 0.213 0.000 2.443 198 F HA 0.506 5.031 4.527 -0.002 0.000 0.369 198 F C 0.527 176.445 175.800 0.198 0.000 1.090 198 F CA -0.707 57.368 58.000 0.125 0.000 1.129 198 F CB 1.328 40.360 39.000 0.053 0.000 1.367 198 F HN 0.734 nan 8.300 nan 0.000 0.465 199 S N 2.282 118.196 115.700 0.355 0.000 2.617 199 S HA 0.140 4.609 4.470 -0.002 0.000 0.255 199 S C 1.473 176.173 174.600 0.167 0.000 1.318 199 S CA -0.704 57.623 58.200 0.211 0.000 0.978 199 S CB 0.688 63.981 63.200 0.157 0.000 0.961 199 S HN 0.500 nan 8.310 nan 0.000 0.582 200 M N 0.725 120.385 119.600 0.099 0.000 2.358 200 M HA -0.058 4.421 4.480 -0.002 0.000 0.264 200 M C 2.146 178.497 176.300 0.084 0.000 1.064 200 M CA 1.318 56.668 55.300 0.083 0.000 1.093 200 M CB -2.292 30.338 32.600 0.050 0.000 1.401 200 M HN 0.825 nan 8.290 nan 0.000 0.440 201 T N 0.363 114.968 114.554 0.084 0.000 2.746 201 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 201 T C 1.702 176.454 174.700 0.087 0.000 1.039 201 T CA 1.468 63.611 62.100 0.072 0.000 1.142 201 T CB -0.067 68.841 68.868 0.066 0.000 0.866 201 T HN 0.322 nan 8.240 nan 0.000 0.444 202 E N 0.569 120.842 120.200 0.123 0.000 2.106 202 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 202 E C 2.305 179.009 176.600 0.174 0.000 0.984 202 E CA 0.400 56.893 56.400 0.155 0.000 0.806 202 E CB -0.494 29.330 29.700 0.207 0.000 0.750 202 E HN 0.243 nan 8.360 nan 0.000 0.458 203 V N 1.541 121.550 119.914 0.160 0.000 2.295 203 V HA -0.249 3.869 4.120 -0.002 0.000 0.246 203 V C 1.496 177.629 176.094 0.066 0.000 1.049 203 V CA 1.973 64.334 62.300 0.103 0.000 1.024 203 V CB -0.463 31.412 31.823 0.087 0.000 0.648 203 V HN 0.216 nan 8.190 nan 0.000 0.447 204 D N -0.226 120.213 120.400 0.065 0.000 2.117 204 D HA -0.176 4.462 4.640 -0.002 0.000 0.197 204 D C 2.279 178.603 176.300 0.040 0.000 0.987 204 D CA 1.470 55.497 54.000 0.045 0.000 0.829 204 D CB -0.293 40.533 40.800 0.043 0.000 0.961 204 D HN 0.372 nan 8.370 nan 0.000 0.460 205 R N 0.401 120.931 120.500 0.050 0.000 2.066 205 R HA -0.048 4.291 4.340 -0.002 0.000 0.232 205 R C 2.156 178.481 176.300 0.041 0.000 1.131 205 R CA 1.004 57.130 56.100 0.043 0.000 0.955 205 R CB -0.158 30.171 30.300 0.048 0.000 0.851 205 R HN 0.194 nan 8.270 nan 0.000 0.432 206 L N -0.624 120.633 121.223 0.056 0.000 2.354 206 L HA 0.325 4.664 4.340 -0.002 0.000 0.212 206 L C 0.842 177.720 176.870 0.014 0.000 1.091 206 L CA 0.303 55.170 54.840 0.046 0.000 0.828 206 L CB 0.037 42.146 42.059 0.083 0.000 0.973 206 L HN 0.515 nan 8.230 nan 0.000 0.461 207 G N 0.452 109.256 108.800 0.006 0.000 2.712 207 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.686 207 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.686 207 G C -0.030 174.839 174.900 -0.050 0.000 1.181 207 G CA -0.284 44.798 45.100 -0.031 0.000 0.762 207 G HN -0.019 nan 8.290 nan 0.000 0.641 208 I N 2.045 122.566 120.570 -0.080 0.000 2.454 208 I HA 0.073 4.242 4.170 -0.002 0.000 0.254 208 I C 2.536 178.631 176.117 -0.036 0.000 1.156 208 I CA 2.971 64.236 61.300 -0.058 0.000 1.433 208 I CB -0.512 37.463 38.000 -0.042 0.000 1.082 208 I HN 0.915 nan 8.210 nan 0.000 0.432 209 G N -0.170 108.534 108.800 -0.161 0.000 2.421 209 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.216 209 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.216 209 G C 1.752 176.671 174.900 0.032 0.000 1.171 209 G CA 0.956 46.022 45.100 -0.058 0.000 0.775 209 G HN 0.298 nan 8.290 nan 0.000 0.543 210 K N 0.202 120.591 120.400 -0.018 0.000 2.097 210 K HA 0.062 4.381 4.320 -0.002 0.000 0.205 210 K C 2.542 179.096 176.600 -0.076 0.000 1.050 210 K CA 0.817 57.096 56.287 -0.012 0.000 0.938 210 K CB -0.572 31.933 32.500 0.007 0.000 0.718 210 K HN 0.156 nan 8.250 nan 0.000 0.442 211 V N 0.765 120.583 119.914 -0.160 0.000 2.287 211 V HA -0.296 3.822 4.120 -0.002 0.000 0.248 211 V C 2.336 178.136 176.094 -0.489 0.000 1.053 211 V CA 1.791 63.787 62.300 -0.506 0.000 1.027 211 V CB -0.448 31.107 31.823 -0.447 0.000 0.646 211 V HN 0.353 nan 8.190 nan 0.000 0.447 212 M N -0.600 118.890 119.600 -0.184 0.000 2.175 212 M HA -0.140 4.339 4.480 -0.002 0.000 0.264 212 M C 2.140 178.395 176.300 -0.076 0.000 1.063 212 M CA 1.510 56.743 55.300 -0.111 0.000 1.119 212 M CB -1.277 31.320 32.600 -0.004 0.000 1.377 212 M HN 0.533 nan 8.290 nan 0.000 0.415 213 E N 0.622 120.804 120.200 -0.030 0.000 2.038 213 E HA -0.230 4.118 4.350 -0.002 0.000 0.195 213 E C 1.769 178.374 176.600 0.008 0.000 1.000 213 E CA 1.663 58.063 56.400 0.001 0.000 0.803 213 E CB 0.035 29.747 29.700 0.021 0.000 0.750 213 E HN 0.573 nan 8.360 nan 0.000 0.448 214 E N -0.522 119.676 120.200 -0.003 0.000 2.106 214 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 214 E C 2.137 178.814 176.600 0.129 0.000 0.984 214 E CA 1.448 57.902 56.400 0.091 0.000 0.806 214 E CB -0.014 29.802 29.700 0.193 0.000 0.750 214 E HN 0.258 nan 8.360 nan 0.000 0.458 215 T N 1.377 115.919 114.554 -0.021 0.000 2.737 215 T HA -0.090 4.258 4.350 -0.002 0.000 0.265 215 T C 1.915 176.691 174.700 0.126 0.000 1.038 215 T CA 0.808 62.944 62.100 0.060 0.000 1.144 215 T CB -0.101 68.716 68.868 -0.085 0.000 0.866 215 T HN 0.084 nan 8.240 nan 0.000 0.434 216 L N 0.527 121.781 121.223 0.052 0.000 2.109 216 L HA -0.021 4.317 4.340 -0.002 0.000 0.207 216 L C 2.842 179.751 176.870 0.066 0.000 1.086 216 L CA 0.842 55.709 54.840 0.046 0.000 0.760 216 L CB -0.559 41.499 42.059 -0.003 0.000 0.910 216 L HN 0.261 nan 8.230 nan 0.000 0.437 217 S N -0.713 115.035 115.700 0.079 0.000 2.368 217 S HA -0.240 4.228 4.470 -0.002 0.000 0.224 217 S C 2.060 176.722 174.600 0.104 0.000 1.029 217 S CA 1.038 59.282 58.200 0.074 0.000 0.988 217 S CB -0.303 62.943 63.200 0.077 0.000 0.838 217 S HN 0.470 nan 8.310 nan 0.000 0.462 218 Y N 1.554 121.877 120.300 0.038 0.000 2.181 218 Y HA -0.001 4.548 4.550 -0.002 0.000 0.288 218 Y C 1.800 177.716 175.900 0.026 0.000 1.146 218 Y CA 1.764 59.889 58.100 0.042 0.000 1.164 218 Y CB -0.161 38.347 38.460 0.080 0.000 0.982 218 Y HN 0.252 nan 8.280 nan 0.000 0.515 219 L N -0.708 120.593 121.223 0.131 0.000 2.307 219 L HA -0.002 4.337 4.340 -0.002 0.000 0.211 219 L C 1.155 178.012 176.870 -0.023 0.000 1.099 219 L CA 0.482 55.342 54.840 0.033 0.000 0.816 219 L CB -0.002 42.128 42.059 0.119 0.000 0.952 219 L HN 0.214 nan 8.230 nan 0.000 0.455 220 L N -1.390 119.828 121.223 -0.008 0.000 2.959 220 L HA 0.297 4.635 4.340 -0.002 0.000 0.259 220 L C 2.060 178.913 176.870 -0.028 0.000 1.185 220 L CA -0.070 54.758 54.840 -0.021 0.000 0.998 220 L CB 0.151 42.202 42.059 -0.013 0.000 1.337 220 L HN 0.065 nan 8.230 nan 0.000 0.555 221 G N 0.541 109.318 108.800 -0.038 0.000 2.421 221 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.216 221 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.216 221 G C 1.652 176.527 174.900 -0.042 0.000 1.171 221 G CA 0.504 45.583 45.100 -0.034 0.000 0.775 221 G HN 0.253 nan 8.290 nan 0.000 0.543 222 R N 0.465 120.927 120.500 -0.062 0.000 2.090 222 R HA 0.089 4.428 4.340 -0.002 0.000 0.228 222 R C 0.257 176.533 176.300 -0.040 0.000 1.110 222 R CA 1.215 57.283 56.100 -0.053 0.000 0.973 222 R CB -0.029 30.230 30.300 -0.069 0.000 0.869 222 R HN 0.483 nan 8.270 nan 0.000 0.440 223 K N -1.170 119.206 120.400 -0.040 0.000 2.660 223 K HA 0.273 4.592 4.320 -0.002 0.000 0.285 223 K C -1.635 174.948 176.600 -0.028 0.000 0.997 223 K CA -1.115 55.154 56.287 -0.029 0.000 0.861 223 K CB 0.672 33.157 32.500 -0.026 0.000 1.469 223 K HN -0.327 nan 8.250 nan 0.000 0.395 224 K N 1.532 121.918 120.400 -0.024 0.000 2.326 224 K HA 0.349 4.667 4.320 -0.002 0.000 0.275 224 K C -0.409 176.177 176.600 -0.023 0.000 1.018 224 K CA -0.101 56.170 56.287 -0.025 0.000 0.962 224 K CB 0.641 33.125 32.500 -0.026 0.000 0.953 224 K HN 0.756 nan 8.250 nan 0.000 0.475 225 R N 0.967 121.451 120.500 -0.026 0.000 2.728 225 R HA 0.519 4.858 4.340 -0.002 0.000 0.274 225 R C -2.906 173.373 176.300 -0.035 0.000 1.030 225 R CA -1.987 54.098 56.100 -0.025 0.000 0.876 225 R CB 0.271 30.560 30.300 -0.019 0.000 1.259 225 R HN 0.229 nan 8.270 nan 0.000 0.468 226 P HA 0.148 nan 4.420 nan 0.000 0.271 226 P C -0.664 176.639 177.300 0.004 0.000 1.216 226 P CA -0.190 62.876 63.100 -0.056 0.000 0.776 226 P CB 0.438 32.055 31.700 -0.138 0.000 0.881 227 I N 2.636 123.239 120.570 0.055 0.000 2.433 227 I HA 0.260 4.428 4.170 -0.002 0.000 0.292 227 I C -0.018 176.219 176.117 0.200 0.000 1.001 227 I CA -0.542 60.811 61.300 0.088 0.000 1.119 227 I CB 1.236 39.259 38.000 0.037 0.000 1.289 227 I HN 0.471 nan 8.210 nan 0.000 0.438 228 H N 6.101 125.250 119.070 0.131 0.000 2.551 228 H HA 0.527 5.081 4.556 -0.002 0.000 0.321 228 H C -1.310 174.097 175.328 0.133 0.000 1.028 228 H CA -0.576 55.596 56.048 0.207 0.000 1.215 228 H CB 1.397 31.302 29.762 0.238 0.000 1.414 228 H HN 0.425 nan 8.280 nan 0.000 0.480 229 L N 4.720 125.793 121.223 -0.249 0.000 2.262 229 L HA 0.397 4.736 4.340 -0.002 0.000 0.288 229 L C -0.616 176.114 176.870 -0.233 0.000 1.035 229 L CA 0.006 54.765 54.840 -0.135 0.000 0.820 229 L CB 1.228 43.236 42.059 -0.085 0.000 1.204 229 L HN 0.588 nan 8.230 nan 0.000 0.424 230 S N 5.449 121.085 115.700 -0.107 0.000 2.434 230 S HA 0.429 4.898 4.470 -0.002 0.000 0.318 230 S C -0.874 173.586 174.600 -0.233 0.000 1.062 230 S CA -0.419 57.673 58.200 -0.181 0.000 1.116 230 S CB -0.231 62.782 63.200 -0.312 0.000 0.977 230 S HN 0.436 nan 8.310 nan 0.000 0.480 231 F N 4.796 124.582 119.950 -0.274 0.000 2.361 231 F HA 0.392 4.918 4.527 -0.002 0.000 0.364 231 F C 0.041 175.670 175.800 -0.285 0.000 1.120 231 F CA -1.256 56.610 58.000 -0.224 0.000 1.102 231 F CB 0.822 39.729 39.000 -0.156 0.000 1.183 231 F HN 0.425 nan 8.300 nan 0.000 0.476 232 D N 4.923 125.209 120.400 -0.191 0.000 2.274 232 D HA 0.112 4.751 4.640 -0.002 0.000 0.239 232 D C 1.252 177.623 176.300 0.119 0.000 1.104 232 D CA -0.184 53.751 54.000 -0.107 0.000 0.840 232 D CB 1.677 42.478 40.800 0.002 0.000 1.100 232 D HN 0.440 nan 8.370 nan 0.000 0.477 233 V N 1.871 121.934 119.914 0.249 0.000 2.828 233 V HA -0.194 3.925 4.120 -0.002 0.000 0.260 233 V C 1.235 177.471 176.094 0.236 0.000 1.101 233 V CA 1.896 64.394 62.300 0.331 0.000 1.123 233 V CB -0.780 31.163 31.823 0.200 0.000 0.704 233 V HN 0.547 nan 8.190 nan 0.000 0.493 234 D N 0.878 121.379 120.400 0.167 0.000 2.349 234 D HA 0.109 4.748 4.640 -0.002 0.000 0.224 234 D C 1.956 178.314 176.300 0.097 0.000 1.029 234 D CA 0.889 54.981 54.000 0.153 0.000 0.879 234 D CB -0.330 40.585 40.800 0.192 0.000 0.906 234 D HN 0.415 nan 8.370 nan 0.000 0.528 235 G N 0.361 109.184 108.800 0.039 0.000 2.422 235 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.218 235 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.218 235 G C 0.846 175.760 174.900 0.023 0.000 1.140 235 G CA 0.141 45.212 45.100 -0.049 0.000 0.775 235 G HN 0.276 nan 8.290 nan 0.000 0.545 236 L N 0.253 121.548 121.223 0.119 0.000 2.466 236 L HA 0.255 4.593 4.340 -0.002 0.000 0.257 236 L C 0.182 177.189 176.870 0.228 0.000 1.189 236 L CA -0.755 54.207 54.840 0.204 0.000 0.813 236 L CB 0.681 42.914 42.059 0.291 0.000 1.118 236 L HN 0.087 nan 8.230 nan 0.000 0.471 237 D N 1.279 121.872 120.400 0.322 0.000 2.399 237 D HA 0.047 4.686 4.640 -0.002 0.000 0.241 237 D C -1.498 174.922 176.300 0.199 0.000 1.133 237 D CA -1.050 53.098 54.000 0.247 0.000 0.890 237 D CB 1.042 42.002 40.800 0.267 0.000 1.201 237 D HN 0.239 nan 8.370 nan 0.000 0.432 238 P HA -0.136 nan 4.420 nan 0.000 0.228 238 P C 0.719 178.007 177.300 -0.020 0.000 1.151 238 P CA 0.714 63.849 63.100 0.059 0.000 0.770 238 P CB -0.022 31.703 31.700 0.042 0.000 0.786 239 S N -2.061 113.544 115.700 -0.159 0.000 2.515 239 S HA -0.001 4.467 4.470 -0.002 0.000 0.231 239 S C 1.381 175.717 174.600 -0.440 0.000 0.987 239 S CA 0.456 58.444 58.200 -0.353 0.000 0.936 239 S CB -1.037 61.838 63.200 -0.542 0.000 0.766 239 S HN 0.023 nan 8.310 nan 0.000 0.528 240 F N 2.178 122.176 119.950 0.079 0.000 2.637 240 F HA 0.265 4.791 4.527 -0.002 0.000 0.284 240 F C 1.241 177.108 175.800 0.111 0.000 1.105 240 F CA 0.335 58.401 58.000 0.109 0.000 1.356 240 F CB 0.000 39.112 39.000 0.186 0.000 1.096 240 F HN 0.255 nan 8.300 nan 0.000 0.616 241 T N -1.623 113.090 114.554 0.265 0.000 3.585 241 T HA 0.269 4.617 4.350 -0.002 0.000 0.252 241 T C -2.072 172.705 174.700 0.129 0.000 1.382 241 T CA -1.573 60.642 62.100 0.191 0.000 1.584 241 T CB 0.831 69.826 68.868 0.212 0.000 0.892 241 T HN -0.130 nan 8.240 nan 0.000 0.671 242 P HA 0.039 nan 4.420 nan 0.000 0.217 242 P C 0.907 178.245 177.300 0.064 0.000 1.151 242 P CA 0.544 63.681 63.100 0.062 0.000 0.828 242 P CB -0.083 31.637 31.700 0.033 0.000 0.788 243 A N 0.138 122.998 122.820 0.066 0.000 3.051 243 A HA 0.303 4.622 4.320 -0.002 0.000 0.257 243 A C 0.379 178.006 177.584 0.072 0.000 1.785 243 A CA 0.385 52.458 52.037 0.060 0.000 1.420 243 A CB -1.404 17.627 19.000 0.053 0.000 1.063 243 A HN 0.189 nan 8.150 nan 0.000 0.630 244 T N -1.176 113.425 114.554 0.080 0.000 2.900 244 T HA 0.517 4.866 4.350 -0.002 0.000 0.303 244 T C 1.383 176.140 174.700 0.095 0.000 1.142 244 T CA 0.255 62.412 62.100 0.095 0.000 1.007 244 T CB 1.417 70.355 68.868 0.117 0.000 1.156 244 T HN 0.462 nan 8.240 nan 0.000 0.490 245 G N 1.267 110.131 108.800 0.107 0.000 2.418 245 G HA2 0.012 3.971 3.960 -0.002 0.000 0.217 245 G HA3 0.012 3.971 3.960 -0.002 0.000 0.217 245 G C 0.585 175.552 174.900 0.112 0.000 1.158 245 G CA 0.870 46.035 45.100 0.108 0.000 0.771 245 G HN 0.700 nan 8.290 nan 0.000 0.545 246 T N 2.821 117.454 114.554 0.132 0.000 3.390 246 T HA 0.396 4.745 4.350 -0.002 0.000 0.351 246 T C -2.702 172.117 174.700 0.199 0.000 1.759 246 T CA -0.977 61.206 62.100 0.139 0.000 1.561 246 T CB 1.939 70.838 68.868 0.052 0.000 1.011 246 T HN 0.128 nan 8.240 nan 0.000 0.689 247 P HA 0.426 nan 4.420 nan 0.000 0.275 247 P C -0.804 176.560 177.300 0.107 0.000 1.227 247 P CA -0.341 62.832 63.100 0.122 0.000 0.781 247 P CB 1.399 33.152 31.700 0.088 0.000 0.906 248 V N 3.369 123.331 119.914 0.080 0.000 2.638 248 V HA 0.217 4.336 4.120 -0.002 0.000 0.306 248 V C 0.720 176.833 176.094 0.032 0.000 1.052 248 V CA -1.022 61.305 62.300 0.045 0.000 0.885 248 V CB 1.900 33.723 31.823 -0.001 0.000 0.999 248 V HN 0.527 nan 8.190 nan 0.000 0.424 249 V N 1.559 121.488 119.914 0.025 0.000 3.051 249 V HA 0.808 4.926 4.120 -0.002 0.000 0.306 249 V C 1.145 177.253 176.094 0.022 0.000 1.083 249 V CA 0.639 62.953 62.300 0.022 0.000 1.104 249 V CB 0.688 32.519 31.823 0.013 0.000 1.027 249 V HN 2.040 nan 8.190 nan 0.000 0.483 250 G N 1.491 110.311 108.800 0.032 0.000 2.171 250 G HA2 -0.011 3.947 3.960 -0.002 0.000 0.238 250 G HA3 -0.011 3.947 3.960 -0.002 0.000 0.238 250 G C 0.441 175.373 174.900 0.054 0.000 1.039 250 G CA 0.136 45.259 45.100 0.039 0.000 0.759 250 G HN 1.788 nan 8.290 nan 0.000 0.501 251 G N -1.146 107.702 108.800 0.079 0.000 2.563 251 G HA2 0.655 4.613 3.960 -0.002 0.000 0.283 251 G HA3 0.655 4.613 3.960 -0.002 0.000 0.283 251 G C 0.570 175.549 174.900 0.133 0.000 1.309 251 G CA -0.946 44.212 45.100 0.096 0.000 1.022 251 G HN 0.668 nan 8.290 nan 0.000 0.501 252 L N 0.252 121.548 121.223 0.122 0.000 2.467 252 L HA 0.263 4.601 4.340 -0.002 0.000 0.270 252 L C 1.544 178.512 176.870 0.163 0.000 1.205 252 L CA -0.449 54.458 54.840 0.111 0.000 0.828 252 L CB 0.741 42.842 42.059 0.070 0.000 1.101 252 L HN 0.720 nan 8.230 nan 0.000 0.479 253 T N -1.834 112.781 114.554 0.102 0.000 2.824 253 T HA 0.070 4.419 4.350 -0.002 0.000 0.277 253 T C 0.865 175.351 174.700 -0.356 0.000 0.975 253 T CA -0.265 61.836 62.100 0.002 0.000 0.966 253 T CB 0.558 69.463 68.868 0.063 0.000 1.054 253 T HN 0.508 nan 8.240 nan 0.000 0.533 254 Y N 1.121 120.695 120.300 -1.210 0.000 2.165 254 Y HA -0.092 4.457 4.550 -0.002 0.000 0.286 254 Y C 2.827 178.516 175.900 -0.351 0.000 1.155 254 Y CA 1.575 59.149 58.100 -0.877 0.000 1.164 254 Y CB -0.206 37.631 38.460 -1.039 0.000 0.978 254 Y HN 0.621 nan 8.280 nan 0.000 0.513 255 R N 0.200 120.629 120.500 -0.118 0.000 2.080 255 R HA -0.190 4.149 4.340 -0.002 0.000 0.236 255 R C 2.217 178.496 176.300 -0.035 0.000 1.137 255 R CA 2.113 58.189 56.100 -0.040 0.000 0.943 255 R CB -0.361 29.945 30.300 0.011 0.000 0.846 255 R HN 0.476 nan 8.270 nan 0.000 0.431 256 E N -0.603 119.583 120.200 -0.024 0.000 2.118 256 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 256 E C 2.074 178.705 176.600 0.052 0.000 0.992 256 E CA 1.131 57.555 56.400 0.040 0.000 0.804 256 E CB -0.219 29.500 29.700 0.031 0.000 0.741 256 E HN 0.518 nan 8.360 nan 0.000 0.458 257 G N 1.201 109.989 108.800 -0.020 0.000 2.418 257 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.217 257 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.217 257 G C 1.558 176.423 174.900 -0.058 0.000 1.158 257 G CA 0.418 45.535 45.100 0.029 0.000 0.771 257 G HN 0.096 nan 8.290 nan 0.000 0.545 258 L N -1.175 119.938 121.223 -0.183 0.000 2.156 258 L HA 0.021 4.360 4.340 -0.002 0.000 0.208 258 L C 2.537 179.369 176.870 -0.063 0.000 1.095 258 L CA 0.704 55.431 54.840 -0.188 0.000 0.770 258 L CB -0.308 41.601 42.059 -0.249 0.000 0.914 258 L HN 0.279 nan 8.230 nan 0.000 0.439 259 Y N 0.720 120.963 120.300 -0.096 0.000 2.220 259 Y HA -0.190 4.359 4.550 -0.002 0.000 0.291 259 Y C 2.361 178.234 175.900 -0.045 0.000 1.129 259 Y CA 1.240 59.304 58.100 -0.060 0.000 1.161 259 Y CB -0.072 38.358 38.460 -0.050 0.000 0.997 259 Y HN -0.012 nan 8.280 nan 0.000 0.522 260 I N -0.256 120.293 120.570 -0.034 0.000 2.127 260 I HA -0.386 3.783 4.170 -0.002 0.000 0.241 260 I C 2.466 178.509 176.117 -0.124 0.000 1.075 260 I CA 2.217 63.473 61.300 -0.073 0.000 1.334 260 I CB -0.759 37.263 38.000 0.037 0.000 1.040 260 I HN 0.371 nan 8.210 nan 0.000 0.405 261 T N -2.074 112.428 114.554 -0.088 0.000 2.867 261 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 261 T C 1.605 176.226 174.700 -0.132 0.000 1.057 261 T CA 1.077 63.111 62.100 -0.111 0.000 1.136 261 T CB -0.425 68.359 68.868 -0.140 0.000 0.874 261 T HN 0.406 nan 8.240 nan 0.000 0.466 262 E N 0.884 120.985 120.200 -0.166 0.000 2.072 262 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 262 E C 2.496 179.021 176.600 -0.125 0.000 0.985 262 E CA 1.026 57.350 56.400 -0.126 0.000 0.801 262 E CB -0.036 29.578 29.700 -0.145 0.000 0.750 262 E HN 0.486 nan 8.360 nan 0.000 0.452 263 E N 0.606 120.632 120.200 -0.290 0.000 2.106 263 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 263 E C 2.136 178.642 176.600 -0.157 0.000 0.984 263 E CA 0.540 56.776 56.400 -0.272 0.000 0.806 263 E CB -0.034 29.411 29.700 -0.424 0.000 0.750 263 E HN 0.248 nan 8.360 nan 0.000 0.458 264 I N 0.629 121.120 120.570 -0.131 0.000 2.179 264 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 264 I C 2.433 178.492 176.117 -0.096 0.000 1.088 264 I CA 1.106 62.346 61.300 -0.099 0.000 1.357 264 I CB -1.307 36.640 38.000 -0.088 0.000 1.051 264 I HN 0.129 nan 8.210 nan 0.000 0.409 265 Y N 2.463 122.658 120.300 -0.175 0.000 2.128 265 Y HA -0.283 4.265 4.550 -0.002 0.000 0.284 265 Y C 2.463 178.298 175.900 -0.108 0.000 1.154 265 Y CA 1.961 59.965 58.100 -0.160 0.000 1.149 265 Y CB -0.443 37.918 38.460 -0.165 0.000 0.976 265 Y HN 0.066 nan 8.280 nan 0.000 0.505 266 K N -0.382 119.865 120.400 -0.255 0.000 2.360 266 K HA -0.131 4.188 4.320 -0.002 0.000 0.201 266 K C 2.005 178.444 176.600 -0.268 0.000 1.046 266 K CA 1.561 57.672 56.287 -0.293 0.000 0.945 266 K CB -0.335 32.107 32.500 -0.096 0.000 0.750 266 K HN 0.610 nan 8.250 nan 0.000 0.464 267 T N -2.869 111.551 114.554 -0.223 0.000 2.995 267 T HA 0.009 4.358 4.350 -0.002 0.000 0.269 267 T C 1.660 176.249 174.700 -0.185 0.000 1.091 267 T CA 0.770 62.774 62.100 -0.161 0.000 1.128 267 T CB -0.254 68.546 68.868 -0.113 0.000 0.891 267 T HN 0.326 nan 8.240 nan 0.000 0.492 268 G N 1.175 109.807 108.800 -0.280 0.000 2.155 268 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.257 268 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.257 268 G C 0.521 175.336 174.900 -0.142 0.000 0.983 268 G CA 0.526 45.476 45.100 -0.251 0.000 0.676 268 G HN 0.603 nan 8.290 nan 0.000 0.528 269 L N -0.508 120.643 121.223 -0.120 0.000 2.808 269 L HA 0.423 4.762 4.340 -0.002 0.000 0.246 269 L C 1.066 177.907 176.870 -0.049 0.000 1.153 269 L CA -0.683 54.112 54.840 -0.074 0.000 0.956 269 L CB 0.358 42.381 42.059 -0.061 0.000 1.270 269 L HN 0.246 nan 8.230 nan 0.000 0.528 270 L N -0.464 120.723 121.223 -0.061 0.000 2.513 270 L HA -0.001 4.337 4.340 -0.002 0.000 0.272 270 L C 1.064 177.941 176.870 0.011 0.000 1.187 270 L CA 0.978 55.795 54.840 -0.039 0.000 0.895 270 L CB 1.256 43.254 42.059 -0.103 0.000 1.147 270 L HN -0.032 nan 8.230 nan 0.000 0.483 271 S N 2.292 118.030 115.700 0.063 0.000 2.741 271 S HA 0.480 4.949 4.470 -0.002 0.000 0.245 271 S C 0.342 174.919 174.600 -0.038 0.000 1.083 271 S CA 0.311 58.554 58.200 0.071 0.000 0.873 271 S CB 0.155 63.476 63.200 0.202 0.000 0.814 271 S HN 0.874 nan 8.310 nan 0.000 0.476 272 G N 1.311 110.144 108.800 0.054 0.000 2.682 272 G HA2 0.645 4.603 3.960 -0.002 0.000 0.300 272 G HA3 0.645 4.603 3.960 -0.002 0.000 0.300 272 G C -2.160 172.626 174.900 -0.191 0.000 1.391 272 G CA -0.419 44.642 45.100 -0.064 0.000 0.990 272 G HN 0.308 nan 8.290 nan 0.000 0.501 273 L N 1.016 122.145 121.223 -0.158 0.000 2.431 273 L HA 0.727 5.065 4.340 -0.002 0.000 0.266 273 L C -1.628 175.178 176.870 -0.107 0.000 0.978 273 L CA -0.727 54.003 54.840 -0.184 0.000 0.822 273 L CB 2.481 44.497 42.059 -0.073 0.000 1.310 273 L HN 0.419 nan 8.230 nan 0.000 0.409 274 D N 5.579 125.907 120.400 -0.120 0.000 2.505 274 D HA 0.479 5.117 4.640 -0.002 0.000 0.249 274 D C -0.821 175.455 176.300 -0.040 0.000 1.082 274 D CA -0.058 53.920 54.000 -0.036 0.000 0.839 274 D CB 2.687 43.486 40.800 -0.001 0.000 1.317 274 D HN 0.263 nan 8.370 nan 0.000 0.497 275 I N 3.280 123.830 120.570 -0.033 0.000 2.437 275 I HA 0.275 4.443 4.170 -0.002 0.000 0.279 275 I C -0.201 175.892 176.117 -0.039 0.000 1.028 275 I CA -0.405 60.869 61.300 -0.044 0.000 1.142 275 I CB 0.541 38.504 38.000 -0.061 0.000 1.266 275 I HN 0.180 nan 8.210 nan 0.000 0.461 276 M N 4.372 123.923 119.600 -0.082 0.000 2.761 276 M HA 0.485 4.963 4.480 -0.002 0.000 0.305 276 M C 0.662 176.935 176.300 -0.044 0.000 1.235 276 M CA -0.457 54.775 55.300 -0.113 0.000 0.850 276 M CB 1.273 33.661 32.600 -0.354 0.000 1.744 276 M HN 0.308 nan 8.290 nan 0.000 0.480 277 E N -0.943 119.264 120.200 0.011 0.000 3.070 277 E HA -0.113 4.235 4.350 -0.002 0.000 0.285 277 E C -0.895 175.752 176.600 0.078 0.000 0.972 277 E CA 0.296 56.739 56.400 0.073 0.000 0.915 277 E CB -2.207 27.549 29.700 0.092 0.000 1.466 277 E HN 0.510 nan 8.360 nan 0.000 0.432 278 V N 2.216 122.167 119.914 0.062 0.000 2.405 278 V HA 0.155 4.274 4.120 -0.002 0.000 0.264 278 V C 0.739 176.868 176.094 0.058 0.000 1.048 278 V CA -0.196 62.141 62.300 0.061 0.000 0.966 278 V CB 1.007 32.859 31.823 0.047 0.000 1.015 278 V HN 0.133 nan 8.190 nan 0.000 0.477 279 N N 7.506 126.242 118.700 0.059 0.000 2.706 279 N HA 0.346 5.085 4.740 -0.002 0.000 0.240 279 N C -1.963 173.573 175.510 0.043 0.000 1.039 279 N CA -2.039 51.041 53.050 0.049 0.000 0.888 279 N CB 2.238 40.755 38.487 0.050 0.000 1.128 279 N HN 0.180 nan 8.380 nan 0.000 0.512 280 P HA -0.156 nan 4.420 nan 0.000 0.217 280 P C 1.184 178.500 177.300 0.028 0.000 1.148 280 P CA 1.348 64.467 63.100 0.033 0.000 0.828 280 P CB 0.261 31.978 31.700 0.029 0.000 0.783 281 S N -1.748 113.967 115.700 0.025 0.000 2.561 281 S HA 0.010 4.478 4.470 -0.002 0.000 0.225 281 S C 1.493 176.107 174.600 0.022 0.000 0.977 281 S CA 0.505 58.717 58.200 0.020 0.000 0.926 281 S CB -1.176 62.033 63.200 0.016 0.000 0.769 281 S HN 0.110 nan 8.310 nan 0.000 0.533 282 L N 1.183 122.422 121.223 0.028 0.000 2.607 282 L HA 0.341 4.680 4.340 -0.002 0.000 0.228 282 L C 1.359 178.247 176.870 0.030 0.000 1.123 282 L CA -0.170 54.688 54.840 0.030 0.000 0.890 282 L CB -0.356 41.726 42.059 0.039 0.000 1.103 282 L HN 0.416 nan 8.230 nan 0.000 0.468 283 G N 0.049 108.866 108.800 0.029 0.000 2.364 283 G HA2 0.098 4.057 3.960 -0.002 0.000 0.267 283 G HA3 0.098 4.057 3.960 -0.002 0.000 0.267 283 G C 0.625 175.536 174.900 0.019 0.000 1.233 283 G CA -0.348 44.768 45.100 0.026 0.000 0.885 283 G HN 0.187 nan 8.290 nan 0.000 0.490 284 K N 0.380 120.790 120.400 0.016 0.000 2.360 284 K HA -0.019 4.299 4.320 -0.002 0.000 0.201 284 K C 1.155 177.761 176.600 0.009 0.000 1.046 284 K CA 1.283 57.577 56.287 0.012 0.000 0.945 284 K CB -0.030 32.475 32.500 0.009 0.000 0.750 284 K HN 0.684 nan 8.250 nan 0.000 0.464 285 T N -4.189 110.371 114.554 0.010 0.000 2.843 285 T HA 0.241 4.589 4.350 -0.002 0.000 0.302 285 T C -2.677 172.029 174.700 0.010 0.000 1.232 285 T CA -1.818 60.286 62.100 0.008 0.000 1.009 285 T CB 2.048 70.918 68.868 0.004 0.000 1.254 285 T HN -0.346 nan 8.240 nan 0.000 0.504 286 P HA -0.014 nan 4.420 nan 0.000 0.222 286 P C 1.341 178.648 177.300 0.012 0.000 1.147 286 P CA 0.471 63.578 63.100 0.011 0.000 0.790 286 P CB 0.231 31.936 31.700 0.009 0.000 0.780 287 E N 0.690 120.895 120.200 0.009 0.000 2.158 287 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 287 E C 1.540 178.148 176.600 0.012 0.000 0.982 287 E CA 1.138 57.542 56.400 0.008 0.000 0.823 287 E CB -0.134 29.567 29.700 0.002 0.000 0.766 287 E HN 0.325 nan 8.360 nan 0.000 0.468 288 E N 0.103 120.311 120.200 0.013 0.000 2.152 288 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 288 E C 2.237 178.856 176.600 0.032 0.000 0.983 288 E CA 0.881 57.293 56.400 0.020 0.000 0.818 288 E CB 0.210 29.920 29.700 0.017 0.000 0.758 288 E HN 0.102 nan 8.360 nan 0.000 0.467 289 V N 1.728 121.659 119.914 0.028 0.000 2.307 289 V HA -0.260 3.858 4.120 -0.002 0.000 0.245 289 V C 2.821 178.936 176.094 0.035 0.000 1.045 289 V CA 2.287 64.606 62.300 0.032 0.000 1.024 289 V CB -0.992 30.846 31.823 0.026 0.000 0.651 289 V HN 0.486 nan 8.190 nan 0.000 0.449 290 T N -1.071 113.500 114.554 0.029 0.000 2.788 290 T HA -0.289 4.060 4.350 -0.002 0.000 0.268 290 T C 1.983 176.707 174.700 0.040 0.000 1.044 290 T CA 1.662 63.779 62.100 0.029 0.000 1.139 290 T CB -0.427 68.453 68.868 0.020 0.000 0.867 290 T HN 0.385 nan 8.240 nan 0.000 0.454 291 R N 0.844 121.370 120.500 0.043 0.000 2.083 291 R HA -0.114 4.225 4.340 -0.002 0.000 0.237 291 R C 2.527 178.886 176.300 0.098 0.000 1.137 291 R CA 2.025 58.163 56.100 0.063 0.000 0.951 291 R CB -0.830 29.502 30.300 0.054 0.000 0.851 291 R HN 0.471 nan 8.270 nan 0.000 0.434 292 T N 0.389 114.996 114.554 0.088 0.000 2.701 292 T HA -0.094 4.254 4.350 -0.002 0.000 0.263 292 T C 1.876 176.624 174.700 0.079 0.000 1.040 292 T CA 1.481 63.640 62.100 0.099 0.000 1.147 292 T CB -0.184 68.733 68.868 0.082 0.000 0.865 292 T HN 0.035 nan 8.240 nan 0.000 0.426 293 V N 2.668 122.617 119.914 0.058 0.000 2.295 293 V HA -0.188 3.931 4.120 -0.002 0.000 0.246 293 V C 2.455 178.575 176.094 0.043 0.000 1.049 293 V CA 1.566 63.891 62.300 0.042 0.000 1.024 293 V CB -0.655 31.188 31.823 0.033 0.000 0.648 293 V HN 0.440 nan 8.190 nan 0.000 0.447 294 N N 0.026 118.760 118.700 0.057 0.000 2.166 294 N HA -0.133 4.605 4.740 -0.002 0.000 0.186 294 N C 1.903 177.481 175.510 0.113 0.000 1.019 294 N CA 1.916 55.007 53.050 0.068 0.000 0.856 294 N CB -0.520 38.005 38.487 0.062 0.000 0.993 294 N HN 0.471 nan 8.380 nan 0.000 0.426 295 T N 0.847 115.496 114.554 0.158 0.000 2.812 295 T HA 0.025 4.373 4.350 -0.002 0.000 0.264 295 T C 1.984 176.698 174.700 0.024 0.000 1.042 295 T CA 1.153 63.393 62.100 0.234 0.000 1.140 295 T CB -0.252 68.799 68.868 0.306 0.000 0.870 295 T HN 0.312 nan 8.240 nan 0.000 0.445 296 A N 1.009 123.826 122.820 -0.005 0.000 1.902 296 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 296 A C 2.560 180.074 177.584 -0.118 0.000 1.181 296 A CA 1.348 53.324 52.037 -0.102 0.000 0.623 296 A CB -1.040 17.931 19.000 -0.048 0.000 0.818 296 A HN 0.347 nan 8.150 nan 0.000 0.443 297 V N -0.191 119.695 119.914 -0.047 0.000 2.261 297 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 297 V C 3.087 179.146 176.094 -0.058 0.000 1.047 297 V CA 1.982 64.260 62.300 -0.037 0.000 1.015 297 V CB -1.261 30.561 31.823 -0.002 0.000 0.642 297 V HN 0.627 nan 8.190 nan 0.000 0.446 298 A N 0.078 122.872 122.820 -0.044 0.000 1.908 298 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 298 A C 2.150 179.622 177.584 -0.187 0.000 1.181 298 A CA 1.954 53.947 52.037 -0.072 0.000 0.627 298 A CB -0.547 18.457 19.000 0.007 0.000 0.818 298 A HN 0.406 nan 8.150 nan 0.000 0.445 299 I N 0.210 120.613 120.570 -0.278 0.000 2.226 299 I HA -0.181 3.987 4.170 -0.002 0.000 0.245 299 I C 2.516 178.446 176.117 -0.311 0.000 1.100 299 I CA 2.102 63.170 61.300 -0.387 0.000 1.374 299 I CB -1.908 35.698 38.000 -0.657 0.000 1.057 299 I HN 0.282 nan 8.210 nan 0.000 0.413 300 T N 1.448 115.863 114.554 -0.231 0.000 2.777 300 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 300 T C 2.145 176.841 174.700 -0.007 0.000 1.040 300 T CA 0.955 62.990 62.100 -0.109 0.000 1.141 300 T CB -0.323 68.532 68.868 -0.021 0.000 0.868 300 T HN 0.228 nan 8.240 nan 0.000 0.444 301 L N 0.796 122.004 121.223 -0.025 0.000 2.083 301 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 301 L C 3.026 179.844 176.870 -0.087 0.000 1.083 301 L CA 1.145 55.985 54.840 -0.000 0.000 0.752 301 L CB -0.661 41.380 42.059 -0.030 0.000 0.899 301 L HN 0.259 nan 8.230 nan 0.000 0.433 302 A N -1.064 121.661 122.820 -0.159 0.000 1.969 302 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 302 A C 2.314 179.734 177.584 -0.272 0.000 1.169 302 A CA 1.504 53.413 52.037 -0.215 0.000 0.635 302 A CB -1.030 17.850 19.000 -0.200 0.000 0.810 302 A HN 0.539 nan 8.150 nan 0.000 0.445 303 C N -1.855 117.256 119.300 -0.315 0.000 2.422 303 C HA 0.020 4.478 4.460 -0.002 0.000 0.286 303 C C 1.235 175.821 174.990 -0.674 0.000 1.412 303 C CA 0.442 59.163 59.018 -0.494 0.000 1.786 303 C CB -1.635 25.688 27.740 -0.695 0.000 1.835 303 C HN 0.577 nan 8.230 nan 0.000 0.533 304 F N -0.275 119.583 119.950 -0.153 0.000 2.735 304 F HA 0.436 4.961 4.527 -0.002 0.000 0.304 304 F C 1.505 176.973 175.800 -0.554 0.000 1.119 304 F CA 0.613 58.520 58.000 -0.156 0.000 1.280 304 F CB -0.047 38.906 39.000 -0.078 0.000 0.994 304 F HN 0.233 nan 8.300 nan 0.000 0.520 305 G N -0.278 107.837 108.800 -1.143 0.000 2.796 305 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.198 305 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.198 305 G C 0.085 174.607 174.900 -0.630 0.000 1.062 305 G CA -0.658 43.621 45.100 -1.367 0.000 0.752 305 G HN 0.063 nan 8.290 nan 0.000 0.487 306 L N 2.368 123.383 121.223 -0.346 0.000 2.780 306 L HA 0.361 4.700 4.340 -0.002 0.000 0.275 306 L C 0.896 177.662 176.870 -0.172 0.000 1.153 306 L CA 0.653 55.378 54.840 -0.191 0.000 0.993 306 L CB 0.084 42.068 42.059 -0.124 0.000 1.319 306 L HN 0.609 nan 8.230 nan 0.000 0.479 307 A N 5.366 128.114 122.820 -0.119 0.000 2.317 307 A HA 0.444 4.763 4.320 -0.002 0.000 0.327 307 A C 0.985 178.551 177.584 -0.030 0.000 1.178 307 A CA -0.670 51.327 52.037 -0.066 0.000 0.817 307 A CB 1.011 19.990 19.000 -0.034 0.000 1.189 307 A HN 0.848 nan 8.150 nan 0.000 0.489 308 R N 0.606 121.099 120.500 -0.011 0.000 2.148 308 R HA -0.139 4.199 4.340 -0.002 0.000 0.227 308 R C 1.565 177.873 176.300 0.013 0.000 1.103 308 R CA 1.806 57.911 56.100 0.008 0.000 0.983 308 R CB 0.019 30.334 30.300 0.026 0.000 0.874 308 R HN 0.968 nan 8.270 nan 0.000 0.451 309 E N -0.152 120.058 120.200 0.017 0.000 2.347 309 E HA 0.055 4.404 4.350 -0.002 0.000 0.196 309 E C 0.556 177.163 176.600 0.013 0.000 1.008 309 E CA 0.519 56.931 56.400 0.019 0.000 0.852 309 E CB 0.262 29.979 29.700 0.029 0.000 0.783 309 E HN 0.221 nan 8.360 nan 0.000 0.505 310 G N -0.150 108.654 108.800 0.007 0.000 2.459 310 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.685 310 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.685 310 G C -1.512 173.397 174.900 0.015 0.000 1.303 310 G CA -0.511 44.591 45.100 0.003 0.000 0.907 310 G HN 0.213 nan 8.290 nan 0.000 0.632 311 N N -0.570 118.137 118.700 0.012 0.000 2.455 311 N HA 0.866 5.605 4.740 -0.002 0.000 0.278 311 N C -0.690 174.857 175.510 0.062 0.000 1.291 311 N CA -0.526 52.529 53.050 0.009 0.000 0.780 311 N CB 2.063 40.534 38.487 -0.026 0.000 1.520 311 N HN 1.208 nan 8.380 nan 0.000 0.486 312 H N -2.195 116.869 119.070 -0.010 0.000 3.121 312 H HA 0.398 4.953 4.556 -0.002 0.000 0.337 312 H C -1.627 173.802 175.328 0.168 0.000 1.198 312 H CA -0.988 55.074 56.048 0.024 0.000 1.274 312 H CB 0.717 30.379 29.762 -0.167 0.000 1.954 312 H HN 0.252 nan 8.280 nan 0.000 0.531 313 K N 2.349 122.951 120.400 0.337 0.000 2.180 313 K HA 0.197 4.515 4.320 -0.002 0.000 0.251 313 K C -2.110 174.632 176.600 0.236 0.000 1.014 313 K CA -1.708 54.688 56.287 0.183 0.000 0.913 313 K CB 0.391 32.983 32.500 0.152 0.000 1.008 313 K HN 0.545 nan 8.250 nan 0.000 0.490 314 P HA 0.093 nan 4.420 nan 0.000 0.231 314 P C -0.820 176.526 177.300 0.076 0.000 1.756 314 P CA 0.634 63.797 63.100 0.104 0.000 0.990 314 P CB -0.148 31.579 31.700 0.044 0.000 1.973 315 I N 0.621 121.242 120.570 0.086 0.000 2.828 315 I HA 0.262 4.430 4.170 -0.002 0.000 0.302 315 I C -0.230 175.820 176.117 -0.112 0.000 1.101 315 I CA -0.994 60.245 61.300 -0.103 0.000 1.031 315 I CB 2.916 40.727 38.000 -0.314 0.000 1.231 315 I HN -0.141 nan 8.210 nan 0.000 0.427 316 D N 4.257 124.588 120.400 -0.115 0.000 2.393 316 D HA 0.095 4.734 4.640 -0.002 0.000 0.232 316 D C 0.371 176.606 176.300 -0.109 0.000 1.192 316 D CA 0.318 54.291 54.000 -0.044 0.000 0.882 316 D CB 0.440 41.227 40.800 -0.021 0.000 1.038 316 D HN 0.288 nan 8.370 nan 0.000 0.499 317 Y N 2.376 122.667 120.300 -0.016 0.000 2.439 317 Y HA 0.016 4.564 4.550 -0.002 0.000 0.292 317 Y C 1.274 177.163 175.900 -0.019 0.000 1.130 317 Y CA 0.466 58.554 58.100 -0.019 0.000 1.254 317 Y CB 0.173 38.607 38.460 -0.043 0.000 1.000 317 Y HN 0.305 nan 8.280 nan 0.000 0.554 318 L N 0.000 121.286 121.223 0.104 0.000 2.949 318 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 318 L CA 0.000 54.874 54.840 0.057 0.000 0.813 318 L CB 0.000 42.083 42.059 0.039 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502