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 1tw3_1_A DATA FIRST_RESID 12 DATA SEQUENCE QIDALRTLIR LGSLHTPMVV RTAATLRLVD HILAGARTVK ALAARTDTRP DATA SEQUENCE EALLRLIRHL VAIGLLEEDA PGEFVPTEVG ELLADDHPAA QRAWHDLTQA DATA SEQUENCE VARADISFTR LPDAIRTGRP TYESIYGKPF YEDLAGRPDL RASFDSLLAC DATA SEQUENCE DQDVAFDAPA AAYDWTNVRH VLDVGGGKGG FAAAIARRAP HVSATVLEMA DATA SEQUENCE GTVDTARSYL KDEGLSDRVD VVEGDFFEPL PRKADAIILS FVLLNWPDHD DATA SEQUENCE AVRILTRCAE ALEPGGRILI HERDDLHENS FNEQFTELDL RMLVFLGGAL DATA SEQUENCE RTREKWDGLA ASAGLVVEEV RQLPSPTIPY DLSLLVLAPA 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.003 176.000 0.004 0.000 1.003 12 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 12 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 13 I N 1.339 121.912 120.570 0.004 0.000 2.179 13 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 13 I C 1.025 177.146 176.117 0.007 0.000 1.088 13 I CA 1.798 63.102 61.300 0.006 0.000 1.357 13 I CB 0.001 38.004 38.000 0.006 0.000 1.051 13 I HN 0.276 nan 8.210 nan 0.000 0.409 14 D N 0.815 121.218 120.400 0.005 0.000 2.144 14 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 14 D C 2.177 178.480 176.300 0.005 0.000 0.978 14 D CA 1.371 55.374 54.000 0.005 0.000 0.833 14 D CB -0.170 40.631 40.800 0.003 0.000 0.961 14 D HN 0.347 nan 8.370 nan 0.000 0.470 15 A N 0.428 123.251 122.820 0.004 0.000 1.898 15 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 15 A C 2.048 179.635 177.584 0.006 0.000 1.181 15 A CA 0.791 52.831 52.037 0.004 0.000 0.620 15 A CB -0.621 18.381 19.000 0.003 0.000 0.819 15 A HN 0.225 nan 8.150 nan 0.000 0.442 16 L N 0.712 121.940 121.223 0.008 0.000 2.056 16 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 16 L C 2.568 179.446 176.870 0.013 0.000 1.078 16 L CA 2.465 57.311 54.840 0.010 0.000 0.749 16 L CB -0.628 41.437 42.059 0.010 0.000 0.901 16 L HN 0.600 nan 8.230 nan 0.000 0.433 17 R N -2.099 118.409 120.500 0.014 0.000 2.153 17 R HA -0.058 4.282 4.340 -0.000 0.000 0.218 17 R C 1.695 178.004 176.300 0.016 0.000 1.072 17 R CA 1.457 57.568 56.100 0.018 0.000 0.990 17 R CB -0.906 29.405 30.300 0.018 0.000 0.889 17 R HN 0.249 nan 8.270 nan 0.000 0.452 18 T N 1.998 116.558 114.554 0.010 0.000 2.746 18 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 18 T C 1.706 176.409 174.700 0.006 0.000 1.039 18 T CA 1.362 63.465 62.100 0.006 0.000 1.142 18 T CB -0.160 68.710 68.868 0.003 0.000 0.866 18 T HN 0.169 nan 8.240 nan 0.000 0.444 19 L N 0.895 122.123 121.223 0.008 0.000 2.027 19 L HA 0.133 4.473 4.340 -0.000 0.000 0.206 19 L C 2.125 179.001 176.870 0.011 0.000 1.074 19 L CA 1.470 56.314 54.840 0.008 0.000 0.745 19 L CB -0.592 41.472 42.059 0.009 0.000 0.898 19 L HN 0.233 nan 8.230 nan 0.000 0.433 20 I N -0.718 119.863 120.570 0.018 0.000 2.264 20 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 20 I C 2.670 178.803 176.117 0.027 0.000 1.111 20 I CA 1.242 62.559 61.300 0.029 0.000 1.382 20 I CB -0.302 37.723 38.000 0.041 0.000 1.060 20 I HN 0.249 nan 8.210 nan 0.000 0.418 21 R N 0.421 120.932 120.500 0.019 0.000 2.062 21 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 21 R C 2.346 178.634 176.300 -0.021 0.000 1.136 21 R CA 1.308 57.410 56.100 0.003 0.000 0.948 21 R CB -0.374 29.929 30.300 0.005 0.000 0.845 21 R HN 0.296 nan 8.270 nan 0.000 0.430 22 L N -0.605 120.609 121.223 -0.015 0.000 2.131 22 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 22 L C 2.379 179.232 176.870 -0.029 0.000 1.092 22 L CA 1.369 56.195 54.840 -0.023 0.000 0.759 22 L CB -0.484 41.567 42.059 -0.014 0.000 0.903 22 L HN 0.383 nan 8.230 nan 0.000 0.435 23 G N -1.111 107.679 108.800 -0.017 0.000 2.572 23 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 23 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 23 G C 0.832 175.719 174.900 -0.021 0.000 1.133 23 G CA 0.455 45.548 45.100 -0.012 0.000 0.791 23 G HN 0.372 nan 8.290 nan 0.000 0.538 24 S N -0.045 115.627 115.700 -0.046 0.000 2.531 24 S HA 0.276 4.746 4.470 -0.000 0.000 0.279 24 S C 0.976 175.486 174.600 -0.149 0.000 1.305 24 S CA -0.592 57.548 58.200 -0.100 0.000 1.058 24 S CB 1.412 64.476 63.200 -0.226 0.000 0.899 24 S HN -0.060 nan 8.310 nan 0.000 0.493 25 L N 3.774 124.946 121.223 -0.086 0.000 2.408 25 L HA 0.138 4.478 4.340 -0.000 0.000 0.215 25 L C 2.477 179.311 176.870 -0.060 0.000 1.081 25 L CA 1.279 56.089 54.840 -0.049 0.000 0.840 25 L CB -0.775 41.293 42.059 0.016 0.000 1.002 25 L HN 1.010 nan 8.230 nan 0.000 0.468 26 H N -3.094 115.957 119.070 -0.032 0.000 2.423 26 H HA -0.038 4.518 4.556 -0.000 0.000 0.297 26 H C 1.483 176.783 175.328 -0.047 0.000 1.075 26 H CA 1.547 57.548 56.048 -0.078 0.000 1.342 26 H CB -0.759 28.900 29.762 -0.172 0.000 1.395 26 H HN 0.159 nan 8.280 nan 0.000 0.530 27 T N 2.829 117.129 114.554 -0.423 0.000 2.643 27 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 27 T C -0.501 174.201 174.700 0.004 0.000 1.045 27 T CA 1.828 63.909 62.100 -0.031 0.000 1.155 27 T CB -0.883 67.938 68.868 -0.079 0.000 0.863 27 T HN 0.408 nan 8.240 nan 0.000 0.420 28 P HA -0.076 nan 4.420 nan 0.000 0.216 28 P C 1.477 178.801 177.300 0.040 0.000 1.150 28 P CA 1.258 64.361 63.100 0.005 0.000 0.843 28 P CB -0.150 31.552 31.700 0.002 0.000 0.787 29 M N -1.297 118.327 119.600 0.040 0.000 2.349 29 M HA -0.037 4.443 4.480 -0.000 0.000 0.266 29 M C 2.153 178.491 176.300 0.063 0.000 1.076 29 M CA 0.847 56.183 55.300 0.060 0.000 1.126 29 M CB -1.452 31.182 32.600 0.056 0.000 1.392 29 M HN -0.184 nan 8.290 nan 0.000 0.440 30 V N -0.308 119.651 119.914 0.076 0.000 2.358 30 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 30 V C 2.544 178.675 176.094 0.062 0.000 1.047 30 V CA 1.213 63.572 62.300 0.098 0.000 1.035 30 V CB -0.567 31.392 31.823 0.227 0.000 0.658 30 V HN 0.177 nan 8.190 nan 0.000 0.452 31 V N -0.059 119.875 119.914 0.034 0.000 2.332 31 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 31 V C 2.558 178.644 176.094 -0.013 0.000 1.055 31 V CA 2.221 64.500 62.300 -0.035 0.000 1.038 31 V CB -0.747 31.006 31.823 -0.115 0.000 0.651 31 V HN 0.484 nan 8.190 nan 0.000 0.450 32 R N 0.142 120.668 120.500 0.045 0.000 2.090 32 R HA -0.110 4.230 4.340 -0.000 0.000 0.228 32 R C 2.510 178.859 176.300 0.082 0.000 1.110 32 R CA 1.762 57.925 56.100 0.104 0.000 0.973 32 R CB -0.651 29.734 30.300 0.142 0.000 0.869 32 R HN 0.743 nan 8.270 nan 0.000 0.440 33 T N -1.344 113.247 114.554 0.063 0.000 2.857 33 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 33 T C 2.107 176.834 174.700 0.046 0.000 1.048 33 T CA 0.939 63.071 62.100 0.053 0.000 1.139 33 T CB -0.116 68.779 68.868 0.045 0.000 0.874 33 T HN 0.196 nan 8.240 nan 0.000 0.455 34 A N 2.025 124.867 122.820 0.036 0.000 1.908 34 A HA 0.260 4.580 4.320 -0.000 0.000 0.218 34 A C 2.867 180.470 177.584 0.033 0.000 1.181 34 A CA 2.134 54.187 52.037 0.027 0.000 0.627 34 A CB -1.514 17.491 19.000 0.008 0.000 0.818 34 A HN 0.810 nan 8.150 nan 0.000 0.445 35 A N -1.007 121.836 122.820 0.037 0.000 1.858 35 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 35 A C 2.316 179.934 177.584 0.056 0.000 1.190 35 A CA 2.387 54.457 52.037 0.055 0.000 0.617 35 A CB -1.407 17.656 19.000 0.105 0.000 0.827 35 A HN 0.438 nan 8.150 nan 0.000 0.443 36 T N 0.429 115.021 114.554 0.063 0.000 2.788 36 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 36 T C 1.581 176.313 174.700 0.053 0.000 1.044 36 T CA 1.400 63.533 62.100 0.055 0.000 1.139 36 T CB -0.323 68.579 68.868 0.057 0.000 0.867 36 T HN 0.350 nan 8.240 nan 0.000 0.454 37 L N 0.022 121.281 121.223 0.060 0.000 2.554 37 L HA 0.231 4.571 4.340 -0.000 0.000 0.226 37 L C 0.889 177.830 176.870 0.117 0.000 1.137 37 L CA 0.212 55.103 54.840 0.086 0.000 0.863 37 L CB -0.235 41.870 42.059 0.078 0.000 0.985 37 L HN 0.208 nan 8.230 nan 0.000 0.451 38 R N -1.787 118.741 120.500 0.047 0.000 3.651 38 R HA -0.224 4.115 4.340 -0.000 0.000 0.292 38 R C 1.145 177.423 176.300 -0.036 0.000 1.161 38 R CA 0.026 56.095 56.100 -0.052 0.000 0.787 38 R CB -1.953 28.234 30.300 -0.189 0.000 1.249 38 R HN 0.151 nan 8.270 nan 0.000 0.476 39 L N -0.108 121.157 121.223 0.070 0.000 2.012 39 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 39 L C 2.205 179.120 176.870 0.074 0.000 1.073 39 L CA 2.118 57.026 54.840 0.113 0.000 0.748 39 L CB -0.334 41.764 42.059 0.066 0.000 0.891 39 L HN 0.237 nan 8.230 nan 0.000 0.431 40 V N -0.577 119.352 119.914 0.025 0.000 2.358 40 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 40 V C 2.200 178.297 176.094 0.005 0.000 1.047 40 V CA 1.798 64.110 62.300 0.020 0.000 1.035 40 V CB -0.673 31.153 31.823 0.005 0.000 0.658 40 V HN 0.445 nan 8.190 nan 0.000 0.452 41 D N -0.601 119.767 120.400 -0.053 0.000 2.123 41 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 41 D C 2.025 178.280 176.300 -0.074 0.000 0.992 41 D CA 1.897 55.837 54.000 -0.098 0.000 0.833 41 D CB -0.289 40.387 40.800 -0.205 0.000 0.954 41 D HN 0.624 nan 8.370 nan 0.000 0.455 42 H N 0.026 119.113 119.070 0.028 0.000 2.389 42 H HA 0.053 4.609 4.556 -0.000 0.000 0.299 42 H C 2.317 177.665 175.328 0.033 0.000 1.081 42 H CA 0.458 56.523 56.048 0.028 0.000 1.345 42 H CB 0.105 29.883 29.762 0.026 0.000 1.393 42 H HN 0.091 nan 8.280 nan 0.000 0.520 43 I N 0.384 121.045 120.570 0.152 0.000 2.286 43 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 43 I C 1.821 177.986 176.117 0.080 0.000 1.115 43 I CA 1.066 62.431 61.300 0.109 0.000 1.392 43 I CB -0.106 37.954 38.000 0.100 0.000 1.065 43 I HN 0.255 nan 8.210 nan 0.000 0.418 44 L N 0.338 121.599 121.223 0.062 0.000 2.217 44 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 44 L C 2.372 179.269 176.870 0.046 0.000 1.107 44 L CA 0.732 55.599 54.840 0.046 0.000 0.783 44 L CB -0.418 41.660 42.059 0.032 0.000 0.919 44 L HN 0.205 nan 8.230 nan 0.000 0.442 45 A N -0.698 122.157 122.820 0.059 0.000 2.278 45 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 45 A C 1.582 179.202 177.584 0.061 0.000 1.213 45 A CA 0.723 52.796 52.037 0.060 0.000 0.840 45 A CB -0.319 18.726 19.000 0.075 0.000 0.866 45 A HN 0.504 nan 8.150 nan 0.000 0.489 46 G N -2.301 106.535 108.800 0.060 0.000 2.192 46 G HA2 0.123 4.083 3.960 -0.000 0.000 0.193 46 G HA3 0.123 4.083 3.960 -0.000 0.000 0.193 46 G C 0.368 175.299 174.900 0.051 0.000 0.999 46 G CA -0.081 45.048 45.100 0.048 0.000 0.659 46 G HN 1.527 nan 8.290 nan 0.000 0.503 47 A N 0.773 123.634 122.820 0.068 0.000 2.527 47 A HA 0.717 5.037 4.320 -0.000 0.000 0.313 47 A C 1.323 178.955 177.584 0.080 0.000 1.410 47 A CA 0.218 52.292 52.037 0.062 0.000 1.060 47 A CB 0.047 19.078 19.000 0.053 0.000 1.137 47 A HN 0.349 nan 8.150 nan 0.000 0.542 48 R N 0.852 121.395 120.500 0.071 0.000 2.175 48 R HA 0.026 4.366 4.340 -0.000 0.000 0.202 48 R C 1.064 177.443 176.300 0.132 0.000 1.018 48 R CA 0.878 57.031 56.100 0.087 0.000 1.029 48 R CB 0.120 30.445 30.300 0.042 0.000 0.959 48 R HN 0.674 nan 8.270 nan 0.000 0.480 49 T N -0.410 114.204 114.554 0.101 0.000 2.849 49 T HA 0.122 4.472 4.350 -0.000 0.000 0.284 49 T C 1.675 176.463 174.700 0.147 0.000 1.004 49 T CA -0.536 61.639 62.100 0.126 0.000 1.021 49 T CB 1.512 70.419 68.868 0.066 0.000 1.013 49 T HN -0.183 nan 8.240 nan 0.000 0.527 50 V N 4.142 124.161 119.914 0.174 0.000 2.287 50 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 50 V C 2.721 178.846 176.094 0.053 0.000 1.053 50 V CA 2.449 64.811 62.300 0.104 0.000 1.027 50 V CB -0.834 31.047 31.823 0.097 0.000 0.646 50 V HN 0.975 nan 8.190 nan 0.000 0.447 51 K N 1.327 121.757 120.400 0.049 0.000 2.097 51 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 51 K C 2.114 178.721 176.600 0.011 0.000 1.049 51 K CA 1.831 58.132 56.287 0.024 0.000 0.933 51 K CB -0.487 32.026 32.500 0.022 0.000 0.717 51 K HN 0.356 nan 8.250 nan 0.000 0.442 52 A N 1.804 124.635 122.820 0.018 0.000 1.929 52 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 52 A C 2.233 179.804 177.584 -0.021 0.000 1.176 52 A CA 0.843 52.881 52.037 0.002 0.000 0.628 52 A CB -0.498 18.512 19.000 0.016 0.000 0.816 52 A HN 0.280 nan 8.150 nan 0.000 0.444 53 L N -0.793 120.429 121.223 -0.002 0.000 2.093 53 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 53 L C 3.062 179.899 176.870 -0.055 0.000 1.085 53 L CA 0.856 55.680 54.840 -0.027 0.000 0.755 53 L CB -0.453 41.621 42.059 0.024 0.000 0.904 53 L HN 0.435 nan 8.230 nan 0.000 0.435 54 A N 0.128 122.931 122.820 -0.028 0.000 1.902 54 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 54 A C 2.523 180.079 177.584 -0.047 0.000 1.181 54 A CA 1.800 53.820 52.037 -0.029 0.000 0.623 54 A CB -0.704 18.288 19.000 -0.012 0.000 0.818 54 A HN 0.395 nan 8.150 nan 0.000 0.443 55 A N -0.792 121.998 122.820 -0.050 0.000 1.930 55 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 55 A C 2.210 179.734 177.584 -0.100 0.000 1.175 55 A CA 1.386 53.389 52.037 -0.057 0.000 0.627 55 A CB -0.401 18.574 19.000 -0.042 0.000 0.815 55 A HN 0.374 nan 8.150 nan 0.000 0.443 56 R N -0.249 120.147 120.500 -0.173 0.000 2.115 56 R HA -0.065 4.274 4.340 -0.000 0.000 0.226 56 R C 1.887 177.990 176.300 -0.328 0.000 1.100 56 R CA 1.820 57.716 56.100 -0.340 0.000 0.980 56 R CB -1.015 28.895 30.300 -0.651 0.000 0.875 56 R HN 0.721 nan 8.270 nan 0.000 0.445 57 T N -2.258 112.175 114.554 -0.202 0.000 3.069 57 T HA 0.041 4.391 4.350 -0.000 0.000 0.252 57 T C 0.298 174.980 174.700 -0.031 0.000 1.053 57 T CA 0.003 62.058 62.100 -0.075 0.000 0.964 57 T CB 0.141 68.998 68.868 -0.019 0.000 1.005 57 T HN 0.077 nan 8.240 nan 0.000 0.532 58 D N 2.277 122.651 120.400 -0.043 0.000 2.723 58 D HA -0.149 4.491 4.640 -0.000 0.000 0.236 58 D C 0.006 176.298 176.300 -0.013 0.000 1.138 58 D CA 1.367 55.354 54.000 -0.022 0.000 0.676 58 D CB -1.419 39.374 40.800 -0.012 0.000 1.069 58 D HN 0.778 nan 8.370 nan 0.000 0.430 59 T N -2.376 112.169 114.554 -0.015 0.000 2.950 59 T HA 0.642 4.992 4.350 -0.000 0.000 0.288 59 T C 0.564 175.258 174.700 -0.009 0.000 1.035 59 T CA -1.050 61.045 62.100 -0.008 0.000 1.028 59 T CB 1.424 70.288 68.868 -0.006 0.000 1.109 59 T HN 0.173 nan 8.240 nan 0.000 0.514 60 R N 1.908 122.404 120.500 -0.007 0.000 2.370 60 R HA 0.191 4.531 4.340 -0.000 0.000 0.309 60 R C -1.701 174.596 176.300 -0.006 0.000 1.059 60 R CA -1.530 54.566 56.100 -0.006 0.000 0.981 60 R CB 0.308 30.605 30.300 -0.005 0.000 0.972 60 R HN 0.509 nan 8.270 nan 0.000 0.437 61 P HA -0.247 nan 4.420 nan 0.000 0.216 61 P C 0.908 178.208 177.300 -0.000 0.000 1.157 61 P CA 1.217 64.318 63.100 0.001 0.000 0.880 61 P CB 0.335 32.039 31.700 0.006 0.000 0.791 62 E N -0.392 119.807 120.200 -0.000 0.000 2.106 62 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 62 E C 1.945 178.539 176.600 -0.009 0.000 0.984 62 E CA 1.459 57.858 56.400 -0.001 0.000 0.806 62 E CB -1.110 28.590 29.700 -0.000 0.000 0.750 62 E HN 0.072 nan 8.360 nan 0.000 0.458 63 A N 0.384 123.197 122.820 -0.011 0.000 1.898 63 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 63 A C 2.178 179.750 177.584 -0.020 0.000 1.181 63 A CA 1.411 53.440 52.037 -0.015 0.000 0.620 63 A CB -0.772 18.221 19.000 -0.011 0.000 0.819 63 A HN 0.365 nan 8.150 nan 0.000 0.442 64 L N -0.683 120.528 121.223 -0.021 0.000 2.083 64 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 64 L C 2.242 179.076 176.870 -0.059 0.000 1.083 64 L CA 1.885 56.706 54.840 -0.032 0.000 0.752 64 L CB -0.576 41.469 42.059 -0.024 0.000 0.899 64 L HN 0.403 nan 8.230 nan 0.000 0.433 65 L N -0.597 120.597 121.223 -0.048 0.000 2.083 65 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 65 L C 2.600 179.426 176.870 -0.073 0.000 1.083 65 L CA 1.613 56.412 54.840 -0.069 0.000 0.752 65 L CB -0.600 41.450 42.059 -0.016 0.000 0.899 65 L HN 0.222 nan 8.230 nan 0.000 0.433 66 R N -0.839 119.635 120.500 -0.043 0.000 2.115 66 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 66 R C 2.195 178.479 176.300 -0.027 0.000 1.111 66 R CA 1.522 57.603 56.100 -0.032 0.000 0.976 66 R CB -0.687 29.596 30.300 -0.028 0.000 0.870 66 R HN 0.363 nan 8.270 nan 0.000 0.445 67 L N 1.096 122.300 121.223 -0.032 0.000 2.027 67 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 67 L C 2.109 178.962 176.870 -0.030 0.000 1.074 67 L CA 1.501 56.334 54.840 -0.011 0.000 0.745 67 L CB -0.239 41.811 42.059 -0.015 0.000 0.898 67 L HN 0.026 nan 8.230 nan 0.000 0.433 68 I N -0.530 119.966 120.570 -0.124 0.000 2.208 68 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 68 I C 2.726 178.711 176.117 -0.220 0.000 1.097 68 I CA 1.495 62.641 61.300 -0.257 0.000 1.363 68 I CB -0.277 37.408 38.000 -0.525 0.000 1.051 68 I HN 0.285 nan 8.210 nan 0.000 0.413 69 R N -0.172 120.245 120.500 -0.139 0.000 2.103 69 R HA -0.261 4.078 4.340 -0.000 0.000 0.242 69 R C 2.542 178.855 176.300 0.022 0.000 1.142 69 R CA 1.792 57.864 56.100 -0.048 0.000 0.960 69 R CB -0.440 29.858 30.300 -0.003 0.000 0.858 69 R HN 0.467 nan 8.270 nan 0.000 0.439 70 H N -0.181 118.862 119.070 -0.045 0.000 2.428 70 H HA -0.050 4.506 4.556 -0.000 0.000 0.296 70 H C 1.925 177.246 175.328 -0.012 0.000 1.062 70 H CA 1.452 57.496 56.048 -0.006 0.000 1.350 70 H CB 0.178 29.956 29.762 0.028 0.000 1.403 70 H HN 0.238 nan 8.280 nan 0.000 0.533 71 L N 0.071 121.266 121.223 -0.046 0.000 2.201 71 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 71 L C 2.571 179.382 176.870 -0.099 0.000 1.105 71 L CA 0.391 55.175 54.840 -0.093 0.000 0.775 71 L CB -0.047 41.973 42.059 -0.065 0.000 0.913 71 L HN 0.115 nan 8.230 nan 0.000 0.440 72 V N -0.349 119.518 119.914 -0.078 0.000 2.407 72 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 72 V C 2.703 178.767 176.094 -0.050 0.000 1.041 72 V CA 1.523 63.809 62.300 -0.023 0.000 1.040 72 V CB -0.639 31.210 31.823 0.043 0.000 0.671 72 V HN 0.442 nan 8.190 nan 0.000 0.455 73 A N 0.971 123.739 122.820 -0.087 0.000 1.908 73 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 73 A C 2.060 179.560 177.584 -0.141 0.000 1.181 73 A CA 2.212 54.191 52.037 -0.097 0.000 0.627 73 A CB -0.599 18.347 19.000 -0.089 0.000 0.818 73 A HN 0.734 nan 8.150 nan 0.000 0.445 74 I N -5.002 115.426 120.570 -0.237 0.000 3.883 74 I HA 0.485 4.655 4.170 -0.000 0.000 0.326 74 I C 1.102 177.148 176.117 -0.118 0.000 1.283 74 I CA 0.650 61.830 61.300 -0.199 0.000 1.161 74 I CB -0.008 37.818 38.000 -0.290 0.000 1.012 74 I HN 0.401 nan 8.210 nan 0.000 0.421 75 G N 1.816 110.561 108.800 -0.091 0.000 2.130 75 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 75 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 75 G C 0.262 175.133 174.900 -0.047 0.000 0.999 75 G CA 0.255 45.324 45.100 -0.053 0.000 0.686 75 G HN 0.324 nan 8.290 nan 0.000 0.515 76 L N -0.742 120.446 121.223 -0.057 0.000 2.249 76 L HA 0.542 4.882 4.340 -0.000 0.000 0.207 76 L C 1.427 178.287 176.870 -0.017 0.000 1.090 76 L CA 1.259 56.071 54.840 -0.047 0.000 0.802 76 L CB 0.058 42.080 42.059 -0.061 0.000 0.947 76 L HN 0.406 nan 8.230 nan 0.000 0.453 77 L N -1.002 120.219 121.223 -0.002 0.000 2.327 77 L HA 0.488 4.828 4.340 -0.000 0.000 0.258 77 L C -0.686 176.237 176.870 0.089 0.000 1.024 77 L CA -0.685 54.185 54.840 0.050 0.000 0.825 77 L CB 2.320 44.409 42.059 0.050 0.000 1.386 77 L HN 0.038 nan 8.230 nan 0.000 0.417 78 E N 0.129 120.413 120.200 0.140 0.000 2.408 78 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 78 E C -1.483 175.212 176.600 0.158 0.000 0.935 78 E CA -0.898 55.587 56.400 0.142 0.000 0.775 78 E CB 2.434 32.172 29.700 0.063 0.000 1.277 78 E HN 0.513 nan 8.360 nan 0.000 0.455 79 E N 0.681 120.929 120.200 0.080 0.000 2.316 79 E HA -0.004 4.346 4.350 -0.000 0.000 0.275 79 E C -0.437 176.095 176.600 -0.113 0.000 1.029 79 E CA -0.011 56.295 56.400 -0.157 0.000 0.871 79 E CB 0.965 30.550 29.700 -0.191 0.000 1.022 79 E HN 0.564 nan 8.360 nan 0.000 0.418 80 D N 2.975 123.284 120.400 -0.151 0.000 2.490 80 D HA 0.173 4.813 4.640 -0.000 0.000 0.244 80 D C -0.478 175.763 176.300 -0.099 0.000 0.979 80 D CA 0.591 54.537 54.000 -0.090 0.000 0.924 80 D CB 0.467 41.228 40.800 -0.064 0.000 1.075 80 D HN 0.384 nan 8.370 nan 0.000 0.488 81 A N -0.228 122.507 122.820 -0.140 0.000 2.479 81 A HA 0.684 5.004 4.320 -0.000 0.000 0.296 81 A C -2.658 174.821 177.584 -0.176 0.000 1.121 81 A CA -1.424 50.541 52.037 -0.121 0.000 0.743 81 A CB 1.016 19.964 19.000 -0.088 0.000 1.323 81 A HN -0.078 nan 8.150 nan 0.000 0.415 82 P HA 0.185 nan 4.420 nan 0.000 0.258 82 P C 0.948 178.144 177.300 -0.174 0.000 1.172 82 P CA 2.386 65.406 63.100 -0.134 0.000 0.762 82 P CB 0.242 31.898 31.700 -0.072 0.000 0.764 83 G N 2.170 110.822 108.800 -0.248 0.000 2.203 83 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 83 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 83 G C -0.099 174.605 174.900 -0.327 0.000 1.012 83 G CA -0.059 44.910 45.100 -0.218 0.000 0.749 83 G HN 0.587 nan 8.290 nan 0.000 0.512 84 E N -0.917 118.943 120.200 -0.567 0.000 2.199 84 E HA 0.622 4.972 4.350 -0.000 0.000 0.265 84 E C -0.742 175.519 176.600 -0.564 0.000 0.882 84 E CA -0.687 55.494 56.400 -0.365 0.000 0.759 84 E CB 1.078 30.670 29.700 -0.180 0.000 1.148 84 E HN 0.156 nan 8.360 nan 0.000 0.412 85 F N 1.329 121.285 119.950 0.011 0.000 2.538 85 F HA 0.632 5.158 4.527 -0.000 0.000 0.325 85 F C -0.118 175.689 175.800 0.012 0.000 1.066 85 F CA -0.959 57.047 58.000 0.011 0.000 0.946 85 F CB 1.701 40.708 39.000 0.012 0.000 1.199 85 F HN 0.112 nan 8.300 nan 0.000 0.473 86 V N 2.648 122.675 119.914 0.188 0.000 2.851 86 V HA 0.439 4.559 4.120 -0.000 0.000 0.307 86 V C -2.427 173.719 176.094 0.086 0.000 1.129 86 V CA -2.011 60.349 62.300 0.100 0.000 0.932 86 V CB 3.061 34.914 31.823 0.050 0.000 1.024 86 V HN 0.482 nan 8.190 nan 0.000 0.426 87 P HA 0.199 nan 4.420 nan 0.000 0.271 87 P C 0.038 177.354 177.300 0.025 0.000 1.216 87 P CA 0.183 63.304 63.100 0.036 0.000 0.771 87 P CB 0.593 32.308 31.700 0.024 0.000 0.864 88 T N -0.851 113.712 114.554 0.015 0.000 2.689 88 T HA 0.020 4.370 4.350 -0.000 0.000 0.308 88 T C 1.280 175.979 174.700 -0.003 0.000 1.021 88 T CA -0.223 61.880 62.100 0.006 0.000 0.973 88 T CB 0.347 69.214 68.868 -0.002 0.000 1.113 88 T HN 0.488 nan 8.240 nan 0.000 0.522 89 E N -0.685 119.512 120.200 -0.005 0.000 2.153 89 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 89 E C 1.965 178.547 176.600 -0.030 0.000 0.988 89 E CA 0.856 57.251 56.400 -0.008 0.000 0.811 89 E CB -0.183 29.516 29.700 -0.002 0.000 0.746 89 E HN 0.511 nan 8.360 nan 0.000 0.466 90 V N 0.285 120.177 119.914 -0.037 0.000 2.358 90 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 90 V C 2.357 178.407 176.094 -0.073 0.000 1.047 90 V CA 1.828 64.093 62.300 -0.059 0.000 1.035 90 V CB -0.673 31.117 31.823 -0.055 0.000 0.658 90 V HN 0.485 nan 8.190 nan 0.000 0.452 91 G N -0.958 107.811 108.800 -0.051 0.000 2.422 91 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 91 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 91 G C 1.453 176.326 174.900 -0.045 0.000 1.140 91 G CA 0.598 45.670 45.100 -0.046 0.000 0.775 91 G HN 0.534 nan 8.290 nan 0.000 0.545 92 E N -0.184 119.994 120.200 -0.037 0.000 2.265 92 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 92 E C 2.298 178.854 176.600 -0.075 0.000 0.996 92 E CA 0.159 56.545 56.400 -0.023 0.000 0.832 92 E CB -0.139 29.565 29.700 0.006 0.000 0.756 92 E HN 0.423 nan 8.360 nan 0.000 0.491 93 L N 0.333 121.450 121.223 -0.175 0.000 2.450 93 L HA -0.138 4.202 4.340 -0.000 0.000 0.224 93 L C 1.683 178.434 176.870 -0.198 0.000 1.149 93 L CA 0.530 55.144 54.840 -0.377 0.000 0.816 93 L CB -0.120 41.727 42.059 -0.354 0.000 0.932 93 L HN 0.199 nan 8.230 nan 0.000 0.449 94 L N -0.246 120.925 121.223 -0.087 0.000 2.611 94 L HA 0.223 4.563 4.340 -0.000 0.000 0.229 94 L C 1.207 178.081 176.870 0.007 0.000 1.137 94 L CA -0.582 54.244 54.840 -0.023 0.000 0.901 94 L CB -0.265 41.778 42.059 -0.026 0.000 1.098 94 L HN 0.100 nan 8.230 nan 0.000 0.456 95 A N 0.242 123.072 122.820 0.017 0.000 2.488 95 A HA -0.050 4.270 4.320 -0.000 0.000 0.249 95 A C 0.966 178.592 177.584 0.070 0.000 1.083 95 A CA -0.094 51.968 52.037 0.041 0.000 0.768 95 A CB 0.244 19.281 19.000 0.063 0.000 1.017 95 A HN 0.287 nan 8.150 nan 0.000 0.496 96 D N 1.246 121.670 120.400 0.039 0.000 2.264 96 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 96 D C 1.048 177.384 176.300 0.060 0.000 0.966 96 D CA 1.672 55.698 54.000 0.043 0.000 0.864 96 D CB 0.176 40.980 40.800 0.007 0.000 0.933 96 D HN 0.668 nan 8.370 nan 0.000 0.499 97 D N -1.418 119.018 120.400 0.061 0.000 2.339 97 D HA -0.121 4.519 4.640 -0.000 0.000 0.217 97 D C 0.585 176.921 176.300 0.060 0.000 1.050 97 D CA -0.112 53.917 54.000 0.049 0.000 0.856 97 D CB -0.847 39.969 40.800 0.028 0.000 0.922 97 D HN 0.308 nan 8.370 nan 0.000 0.518 98 H N 2.054 121.136 119.070 0.020 0.000 2.848 98 H HA 0.044 4.600 4.556 -0.000 0.000 0.341 98 H C -1.323 174.021 175.328 0.025 0.000 1.060 98 H CA -0.809 55.252 56.048 0.021 0.000 1.444 98 H CB 1.611 31.386 29.762 0.023 0.000 1.446 98 H HN -0.085 nan 8.280 nan 0.000 0.583 99 P HA -0.080 nan 4.420 nan 0.000 0.220 99 P C 0.917 178.248 177.300 0.052 0.000 1.148 99 P CA 1.167 64.203 63.100 -0.107 0.000 0.803 99 P CB 0.072 31.659 31.700 -0.189 0.000 0.782 100 A N 0.419 123.383 122.820 0.239 0.000 2.167 100 A HA 0.375 4.695 4.320 -0.000 0.000 0.214 100 A C 1.515 179.211 177.584 0.187 0.000 1.151 100 A CA 0.885 53.036 52.037 0.189 0.000 0.735 100 A CB -1.147 17.968 19.000 0.191 0.000 0.802 100 A HN 0.204 nan 8.150 nan 0.000 0.467 101 A N -1.284 121.688 122.820 0.253 0.000 2.832 101 A HA -0.253 4.067 4.320 -0.000 0.000 0.280 101 A C 1.221 179.003 177.584 0.329 0.000 1.464 101 A CA 1.272 53.463 52.037 0.257 0.000 0.804 101 A CB -2.029 17.128 19.000 0.262 0.000 1.020 101 A HN 0.492 nan 8.150 nan 0.000 0.563 102 Q N -0.611 119.330 119.800 0.235 0.000 2.291 102 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 102 Q C 2.113 178.329 176.000 0.360 0.000 0.970 102 Q CA 1.415 57.390 55.803 0.286 0.000 0.876 102 Q CB -0.204 28.640 28.738 0.177 0.000 0.935 102 Q HN 0.869 nan 8.270 nan 0.000 0.455 103 R N 0.308 120.937 120.500 0.215 0.000 2.070 103 R HA -0.083 4.257 4.340 -0.000 0.000 0.233 103 R C 1.982 178.379 176.300 0.162 0.000 1.137 103 R CA 1.352 57.550 56.100 0.164 0.000 0.945 103 R CB -0.113 30.241 30.300 0.089 0.000 0.845 103 R HN 0.202 nan 8.270 nan 0.000 0.430 104 A N -0.149 122.748 122.820 0.127 0.000 1.902 104 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 104 A C 1.850 179.438 177.584 0.006 0.000 1.181 104 A CA 1.232 53.288 52.037 0.032 0.000 0.623 104 A CB -0.990 17.985 19.000 -0.040 0.000 0.818 104 A HN 0.559 nan 8.150 nan 0.000 0.443 105 W N -0.731 120.543 121.300 -0.043 0.000 2.465 105 W HA -0.046 4.614 4.660 -0.000 0.000 0.268 105 W C 1.736 178.096 176.519 -0.266 0.000 1.242 105 W CA 1.274 58.525 57.345 -0.157 0.000 1.248 105 W CB -0.036 29.287 29.460 -0.228 0.000 1.118 105 W HN 0.468 nan 8.180 nan 0.000 0.587 106 H N -1.520 117.678 119.070 0.213 0.000 2.542 106 H HA 0.068 4.624 4.556 -0.000 0.000 0.283 106 H C -0.174 175.209 175.328 0.092 0.000 1.059 106 H CA 0.267 56.401 56.048 0.143 0.000 1.162 106 H CB 0.010 29.837 29.762 0.108 0.000 1.539 106 H HN -0.074 nan 8.280 nan 0.000 0.543 107 D N 1.158 121.637 120.400 0.132 0.000 2.316 107 D HA 0.037 4.677 4.640 -0.000 0.000 0.245 107 D C 1.128 177.460 176.300 0.053 0.000 1.171 107 D CA -0.336 53.712 54.000 0.079 0.000 0.856 107 D CB 1.226 42.049 40.800 0.038 0.000 1.090 107 D HN 0.137 nan 8.370 nan 0.000 0.476 108 L N 2.806 124.067 121.223 0.063 0.000 2.456 108 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 108 L C 2.154 179.036 176.870 0.020 0.000 1.148 108 L CA 0.736 55.609 54.840 0.056 0.000 0.825 108 L CB -0.114 41.986 42.059 0.069 0.000 0.937 108 L HN 0.384 nan 8.230 nan 0.000 0.450 109 T N -1.310 113.248 114.554 0.006 0.000 3.065 109 T HA 0.064 4.414 4.350 -0.000 0.000 0.252 109 T C 0.868 175.539 174.700 -0.048 0.000 1.099 109 T CA 0.338 62.428 62.100 -0.018 0.000 1.063 109 T CB 0.105 68.970 68.868 -0.006 0.000 0.948 109 T HN 0.271 nan 8.240 nan 0.000 0.506 110 Q N -0.572 119.197 119.800 -0.052 0.000 2.195 110 Q HA 0.629 4.969 4.340 -0.000 0.000 0.250 110 Q C 1.254 177.195 176.000 -0.098 0.000 0.988 110 Q CA -0.451 55.301 55.803 -0.086 0.000 0.911 110 Q CB 1.464 30.138 28.738 -0.107 0.000 1.258 110 Q HN 0.190 nan 8.270 nan 0.000 0.475 111 A N 0.814 123.570 122.820 -0.106 0.000 1.972 111 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 111 A C 1.777 179.334 177.584 -0.044 0.000 1.169 111 A CA 1.474 53.457 52.037 -0.090 0.000 0.635 111 A CB -0.350 18.645 19.000 -0.009 0.000 0.810 111 A HN 0.484 nan 8.150 nan 0.000 0.446 112 V N -0.613 119.280 119.914 -0.035 0.000 2.331 112 V HA -0.090 4.030 4.120 -0.000 0.000 0.242 112 V C 3.020 179.170 176.094 0.094 0.000 1.034 112 V CA 1.607 63.934 62.300 0.043 0.000 1.027 112 V CB -1.057 30.781 31.823 0.025 0.000 0.667 112 V HN 0.561 nan 8.190 nan 0.000 0.457 113 A N 0.076 122.943 122.820 0.078 0.000 1.972 113 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 113 A C 2.375 180.027 177.584 0.113 0.000 1.169 113 A CA 2.073 54.188 52.037 0.129 0.000 0.635 113 A CB -0.587 18.479 19.000 0.109 0.000 0.810 113 A HN 0.478 nan 8.150 nan 0.000 0.446 114 R N -0.368 120.149 120.500 0.029 0.000 2.075 114 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 114 R C 2.228 178.538 176.300 0.017 0.000 1.126 114 R CA 1.316 57.415 56.100 -0.003 0.000 0.963 114 R CB -0.386 29.822 30.300 -0.154 0.000 0.858 114 R HN 0.419 nan 8.270 nan 0.000 0.435 115 A N 0.990 123.767 122.820 -0.071 0.000 2.019 115 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 115 A C 1.505 179.133 177.584 0.073 0.000 1.164 115 A CA 1.677 53.623 52.037 -0.152 0.000 0.644 115 A CB -0.371 18.079 19.000 -0.916 0.000 0.805 115 A HN 0.357 nan 8.150 nan 0.000 0.449 116 D N 0.112 120.691 120.400 0.298 0.000 2.263 116 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 116 D C 1.643 178.190 176.300 0.412 0.000 0.971 116 D CA 0.577 54.907 54.000 0.550 0.000 0.867 116 D CB -0.175 40.936 40.800 0.519 0.000 0.929 116 D HN 0.342 nan 8.370 nan 0.000 0.492 117 I N 0.976 121.711 120.570 0.275 0.000 2.502 117 I HA -0.209 3.961 4.170 -0.000 0.000 0.258 117 I C 2.170 178.364 176.117 0.128 0.000 1.172 117 I CA 0.738 62.142 61.300 0.174 0.000 1.430 117 I CB -1.280 36.777 38.000 0.095 0.000 1.086 117 I HN -0.117 nan 8.210 nan 0.000 0.440 118 S N 0.955 116.746 115.700 0.152 0.000 2.392 118 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 118 S C 1.872 176.501 174.600 0.048 0.000 1.041 118 S CA 1.340 59.592 58.200 0.087 0.000 1.026 118 S CB -0.602 62.707 63.200 0.182 0.000 0.845 118 S HN 0.415 nan 8.310 nan 0.000 0.465 119 F N 1.973 122.021 119.950 0.165 0.000 2.408 119 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 119 F C 2.781 178.618 175.800 0.061 0.000 1.090 119 F CA 1.088 59.147 58.000 0.098 0.000 1.427 119 F CB -0.751 38.304 39.000 0.091 0.000 1.070 119 F HN 0.309 nan 8.300 nan 0.000 0.549 120 T N -2.033 112.646 114.554 0.207 0.000 2.962 120 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 120 T C 1.468 176.216 174.700 0.080 0.000 1.088 120 T CA 0.604 62.775 62.100 0.119 0.000 1.127 120 T CB -0.153 68.757 68.868 0.070 0.000 0.883 120 T HN 0.119 nan 8.240 nan 0.000 0.493 121 R N 0.817 121.358 120.500 0.069 0.000 2.702 121 R HA 0.416 4.756 4.340 -0.000 0.000 0.314 121 R C 1.613 177.949 176.300 0.060 0.000 1.152 121 R CA -0.279 55.848 56.100 0.045 0.000 1.097 121 R CB -0.607 29.702 30.300 0.014 0.000 1.343 121 R HN 0.369 nan 8.270 nan 0.000 0.575 122 L N 1.696 122.981 121.223 0.103 0.000 2.042 122 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 122 L C -0.716 176.198 176.870 0.074 0.000 1.076 122 L CA 2.049 56.959 54.840 0.117 0.000 0.749 122 L CB -0.974 41.198 42.059 0.189 0.000 0.893 122 L HN 0.071 nan 8.230 nan 0.000 0.432 123 P HA -0.174 nan 4.420 nan 0.000 0.217 123 P C 0.926 178.246 177.300 0.033 0.000 1.151 123 P CA 1.510 64.636 63.100 0.043 0.000 0.849 123 P CB -0.079 31.643 31.700 0.036 0.000 0.787 124 D N -0.790 119.627 120.400 0.029 0.000 2.144 124 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 124 D C 2.008 178.320 176.300 0.020 0.000 0.984 124 D CA 1.540 55.553 54.000 0.021 0.000 0.834 124 D CB -0.738 40.072 40.800 0.016 0.000 0.955 124 D HN 0.089 nan 8.370 nan 0.000 0.465 125 A N 0.986 123.819 122.820 0.022 0.000 1.933 125 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 125 A C 2.109 179.703 177.584 0.018 0.000 1.175 125 A CA 0.842 52.888 52.037 0.015 0.000 0.628 125 A CB -0.361 18.644 19.000 0.008 0.000 0.814 125 A HN 0.119 nan 8.150 nan 0.000 0.444 126 I N -0.640 119.947 120.570 0.028 0.000 2.500 126 I HA -0.080 4.090 4.170 -0.000 0.000 0.252 126 I C 2.414 178.544 176.117 0.021 0.000 1.142 126 I CA 1.244 62.561 61.300 0.028 0.000 1.451 126 I CB -1.156 36.866 38.000 0.037 0.000 1.093 126 I HN 0.435 nan 8.210 nan 0.000 0.430 127 R N 1.003 121.515 120.500 0.020 0.000 2.090 127 R HA -0.120 4.220 4.340 -0.000 0.000 0.228 127 R C 2.090 178.398 176.300 0.013 0.000 1.110 127 R CA 2.034 58.144 56.100 0.017 0.000 0.973 127 R CB 0.086 30.396 30.300 0.017 0.000 0.869 127 R HN 0.467 nan 8.270 nan 0.000 0.440 128 T N -4.876 109.685 114.554 0.012 0.000 2.971 128 T HA 0.227 4.577 4.350 -0.000 0.000 0.252 128 T C 1.233 175.936 174.700 0.005 0.000 1.022 128 T CA 0.496 62.602 62.100 0.009 0.000 0.980 128 T CB 0.891 69.765 68.868 0.011 0.000 1.044 128 T HN 0.356 nan 8.240 nan 0.000 0.501 129 G N 1.757 110.560 108.800 0.004 0.000 2.168 129 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 129 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 129 G C 0.119 175.017 174.900 -0.004 0.000 0.977 129 G CA 0.273 45.372 45.100 -0.002 0.000 0.659 129 G HN 0.714 nan 8.290 nan 0.000 0.533 130 R N 0.776 121.278 120.500 0.003 0.000 2.668 130 R HA 0.531 4.871 4.340 -0.000 0.000 0.279 130 R C -2.066 174.238 176.300 0.007 0.000 0.976 130 R CA -1.833 54.271 56.100 0.007 0.000 0.978 130 R CB 1.514 31.824 30.300 0.016 0.000 1.133 130 R HN 0.116 nan 8.270 nan 0.000 0.484 131 P HA 0.018 nan 4.420 nan 0.000 0.272 131 P C -0.266 177.065 177.300 0.051 0.000 1.240 131 P CA 0.037 63.151 63.100 0.022 0.000 0.791 131 P CB 0.963 32.679 31.700 0.027 0.000 0.978 132 T N -0.653 113.946 114.554 0.074 0.000 2.975 132 T HA 0.032 4.382 4.350 -0.000 0.000 0.261 132 T C 1.283 176.043 174.700 0.100 0.000 0.984 132 T CA 0.087 62.223 62.100 0.060 0.000 0.911 132 T CB -0.570 68.313 68.868 0.026 0.000 1.127 132 T HN 0.313 nan 8.240 nan 0.000 0.514 133 Y N 2.524 122.851 120.300 0.045 0.000 2.081 133 Y HA -0.207 4.343 4.550 0.000 0.000 0.280 133 Y C 2.343 178.300 175.900 0.094 0.000 1.163 133 Y CA 2.373 60.534 58.100 0.102 0.000 1.135 133 Y CB 0.076 38.608 38.460 0.120 0.000 0.970 133 Y HN 0.264 nan 8.280 nan 0.000 0.498 134 E N -0.315 120.052 120.200 0.279 0.000 2.118 134 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 134 E C 2.128 178.743 176.600 0.025 0.000 0.992 134 E CA 1.587 58.086 56.400 0.165 0.000 0.804 134 E CB -0.283 29.502 29.700 0.142 0.000 0.741 134 E HN 0.588 nan 8.360 nan 0.000 0.458 135 S N -0.498 115.198 115.700 -0.007 0.000 2.474 135 S HA -0.079 4.390 4.470 -0.000 0.000 0.235 135 S C 1.782 176.300 174.600 -0.137 0.000 0.997 135 S CA 0.748 58.916 58.200 -0.052 0.000 0.949 135 S CB -0.175 63.004 63.200 -0.035 0.000 0.766 135 S HN 0.319 nan 8.310 nan 0.000 0.517 136 I N -1.171 119.251 120.570 -0.246 0.000 2.729 136 I HA 0.164 4.334 4.170 -0.000 0.000 0.256 136 I C 1.572 177.328 176.117 -0.601 0.000 1.115 136 I CA 0.647 61.652 61.300 -0.491 0.000 1.446 136 I CB 0.045 37.610 38.000 -0.725 0.000 1.176 136 I HN 0.193 nan 8.210 nan 0.000 0.446 137 Y N 0.177 120.305 120.300 -0.287 0.000 2.458 137 Y HA 0.332 4.882 4.550 -0.000 0.000 0.256 137 Y C 1.837 177.656 175.900 -0.136 0.000 1.159 137 Y CA 0.365 58.300 58.100 -0.275 0.000 1.261 137 Y CB 0.897 39.046 38.460 -0.518 0.000 1.119 137 Y HN 0.246 nan 8.280 nan 0.000 0.524 138 G N 0.436 109.247 108.800 0.018 0.000 2.241 138 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 138 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 138 G C 0.194 175.130 174.900 0.060 0.000 0.998 138 G CA -0.001 45.115 45.100 0.027 0.000 0.621 138 G HN 0.303 nan 8.290 nan 0.000 0.519 139 K N 0.622 121.088 120.400 0.111 0.000 2.435 139 K HA 0.555 4.875 4.320 -0.000 0.000 0.251 139 K C -2.853 173.869 176.600 0.204 0.000 0.954 139 K CA -2.302 54.056 56.287 0.117 0.000 0.820 139 K CB 2.756 35.300 32.500 0.074 0.000 1.292 139 K HN -0.076 nan 8.250 nan 0.000 0.436 140 P HA -0.067 nan 4.420 nan 0.000 0.267 140 P C 0.233 177.532 177.300 -0.002 0.000 1.201 140 P CA -0.065 63.107 63.100 0.120 0.000 0.775 140 P CB 0.324 32.076 31.700 0.087 0.000 0.854 141 F N 2.051 121.729 119.950 -0.454 0.000 2.032 141 F HA -0.311 4.216 4.527 -0.000 0.000 0.297 141 F C 1.999 177.423 175.800 -0.628 0.000 1.125 141 F CA 1.913 59.336 58.000 -0.962 0.000 1.202 141 F CB -1.014 37.285 39.000 -1.169 0.000 0.958 141 F HN 0.348 nan 8.300 nan 0.000 0.491 142 Y N -0.240 119.931 120.300 -0.214 0.000 2.373 142 Y HA -0.120 4.430 4.550 0.000 0.000 0.293 142 Y C 2.411 178.199 175.900 -0.187 0.000 1.129 142 Y CA 1.108 59.068 58.100 -0.234 0.000 1.226 142 Y CB -0.335 38.108 38.460 -0.029 0.000 1.000 142 Y HN 0.189 nan 8.280 nan 0.000 0.549 143 E N -0.109 120.108 120.200 0.029 0.000 2.106 143 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 143 E C 1.461 178.028 176.600 -0.055 0.000 0.984 143 E CA 1.194 57.598 56.400 0.007 0.000 0.806 143 E CB -0.046 29.675 29.700 0.036 0.000 0.750 143 E HN 0.370 nan 8.360 nan 0.000 0.458 144 D N 0.660 120.995 120.400 -0.109 0.000 2.097 144 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 144 D C 1.875 178.043 176.300 -0.221 0.000 0.989 144 D CA 0.918 54.842 54.000 -0.127 0.000 0.827 144 D CB -0.010 40.762 40.800 -0.046 0.000 0.966 144 D HN 0.070 nan 8.370 nan 0.000 0.456 145 L N -0.049 120.951 121.223 -0.372 0.000 2.083 145 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 145 L C 2.515 179.288 176.870 -0.161 0.000 1.083 145 L CA 1.125 55.764 54.840 -0.335 0.000 0.752 145 L CB -0.527 41.251 42.059 -0.468 0.000 0.899 145 L HN 0.061 nan 8.230 nan 0.000 0.433 146 A N 0.204 122.961 122.820 -0.106 0.000 1.968 146 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 146 A C 2.264 179.817 177.584 -0.051 0.000 1.169 146 A CA 1.445 53.449 52.037 -0.054 0.000 0.638 146 A CB -0.871 18.114 19.000 -0.025 0.000 0.812 146 A HN 0.428 nan 8.150 nan 0.000 0.446 147 G N -1.940 106.825 108.800 -0.058 0.000 2.920 147 G HA2 0.149 4.109 3.960 -0.000 0.000 0.208 147 G HA3 0.149 4.109 3.960 -0.000 0.000 0.208 147 G C 0.746 175.614 174.900 -0.055 0.000 1.159 147 G CA -0.185 44.887 45.100 -0.045 0.000 0.784 147 G HN 0.219 nan 8.290 nan 0.000 0.535 148 R N -0.215 120.239 120.500 -0.076 0.000 2.718 148 R HA 0.195 4.535 4.340 -0.000 0.000 0.266 148 R C -2.237 174.017 176.300 -0.077 0.000 1.776 148 R CA -1.293 54.760 56.100 -0.079 0.000 1.567 148 R CB 1.762 31.998 30.300 -0.106 0.000 1.336 148 R HN -0.009 nan 8.270 nan 0.000 0.619 149 P HA -0.210 nan 4.420 nan 0.000 0.218 149 P C 0.961 178.236 177.300 -0.041 0.000 1.146 149 P CA 1.341 64.416 63.100 -0.041 0.000 0.813 149 P CB 0.278 31.962 31.700 -0.028 0.000 0.778 150 D N -0.541 119.831 120.400 -0.047 0.000 2.183 150 D HA -0.127 4.513 4.640 -0.000 0.000 0.203 150 D C 1.867 178.132 176.300 -0.060 0.000 0.969 150 D CA 1.012 54.985 54.000 -0.046 0.000 0.842 150 D CB -0.945 39.829 40.800 -0.043 0.000 0.957 150 D HN 0.222 nan 8.370 nan 0.000 0.484 151 L N -0.129 121.042 121.223 -0.087 0.000 2.131 151 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 151 L C 2.906 179.725 176.870 -0.086 0.000 1.087 151 L CA 0.507 55.278 54.840 -0.116 0.000 0.767 151 L CB -0.366 41.579 42.059 -0.189 0.000 0.917 151 L HN -0.005 nan 8.230 nan 0.000 0.441 152 R N 1.053 121.504 120.500 -0.082 0.000 2.094 152 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 152 R C 2.257 178.590 176.300 0.056 0.000 1.137 152 R CA 2.004 58.094 56.100 -0.016 0.000 0.943 152 R CB -0.678 29.608 30.300 -0.024 0.000 0.850 152 R HN 0.302 nan 8.270 nan 0.000 0.433 153 A N -0.584 122.243 122.820 0.011 0.000 1.908 153 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 153 A C 2.321 179.898 177.584 -0.012 0.000 1.181 153 A CA 2.081 54.121 52.037 0.005 0.000 0.627 153 A CB -1.129 17.865 19.000 -0.011 0.000 0.818 153 A HN 0.535 nan 8.150 nan 0.000 0.445 154 S N -1.492 114.192 115.700 -0.026 0.000 2.348 154 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 154 S C 1.803 176.350 174.600 -0.089 0.000 1.033 154 S CA 1.633 59.792 58.200 -0.069 0.000 1.010 154 S CB -0.562 62.592 63.200 -0.076 0.000 0.891 154 S HN 0.587 nan 8.310 nan 0.000 0.442 155 F N 2.625 122.472 119.950 -0.171 0.000 2.065 155 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 155 F C 1.974 177.702 175.800 -0.120 0.000 1.112 155 F CA 2.342 60.246 58.000 -0.160 0.000 1.212 155 F CB -0.738 38.202 39.000 -0.099 0.000 0.975 155 F HN 0.231 nan 8.300 nan 0.000 0.476 156 D N -0.372 120.021 120.400 -0.013 0.000 2.123 156 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 156 D C 2.475 178.678 176.300 -0.162 0.000 0.992 156 D CA 1.679 55.636 54.000 -0.072 0.000 0.833 156 D CB -0.505 40.321 40.800 0.044 0.000 0.954 156 D HN 0.269 nan 8.370 nan 0.000 0.455 157 S N -0.039 115.572 115.700 -0.150 0.000 2.428 157 S HA 0.014 4.484 4.470 -0.000 0.000 0.230 157 S C 2.127 176.601 174.600 -0.210 0.000 1.014 157 S CA 0.217 58.329 58.200 -0.146 0.000 0.957 157 S CB 0.042 63.177 63.200 -0.108 0.000 0.784 157 S HN 0.224 nan 8.310 nan 0.000 0.499 158 L N 1.055 122.052 121.223 -0.375 0.000 2.005 158 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 158 L C 2.092 178.772 176.870 -0.317 0.000 1.072 158 L CA 1.111 55.590 54.840 -0.602 0.000 0.744 158 L CB -0.534 40.818 42.059 -1.178 0.000 0.895 158 L HN 0.293 nan 8.230 nan 0.000 0.433 159 L N -0.433 120.558 121.223 -0.388 0.000 2.275 159 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 159 L C 2.058 178.891 176.870 -0.063 0.000 1.119 159 L CA 0.849 55.578 54.840 -0.184 0.000 0.790 159 L CB -0.575 41.279 42.059 -0.341 0.000 0.919 159 L HN 0.249 nan 8.230 nan 0.000 0.443 160 A N -0.904 121.869 122.820 -0.079 0.000 2.465 160 A HA 0.051 4.371 4.320 -0.000 0.000 0.255 160 A C 2.081 179.637 177.584 -0.046 0.000 1.274 160 A CA 0.181 52.193 52.037 -0.041 0.000 0.920 160 A CB -0.685 18.263 19.000 -0.087 0.000 1.033 160 A HN 0.607 nan 8.150 nan 0.000 0.516 161 C N -1.718 117.577 119.300 -0.008 0.000 2.409 161 C HA -0.055 4.405 4.460 -0.000 0.000 0.284 161 C C 1.477 176.474 174.990 0.012 0.000 1.354 161 C CA 1.468 60.501 59.018 0.025 0.000 1.787 161 C CB -0.769 27.050 27.740 0.132 0.000 1.900 161 C HN 0.520 nan 8.230 nan 0.000 0.520 162 D N -0.530 119.860 120.400 -0.017 0.000 2.398 162 D HA 0.053 4.693 4.640 -0.000 0.000 0.210 162 D C 2.220 178.475 176.300 -0.075 0.000 1.094 162 D CA 0.188 54.151 54.000 -0.061 0.000 0.839 162 D CB -0.388 40.337 40.800 -0.124 0.000 0.963 162 D HN 0.564 nan 8.370 nan 0.000 0.506 163 Q N 0.211 119.991 119.800 -0.033 0.000 2.173 163 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 163 Q C 0.735 176.805 176.000 0.118 0.000 0.989 163 Q CA 1.345 57.177 55.803 0.048 0.000 0.872 163 Q CB 0.189 28.871 28.738 -0.092 0.000 0.909 163 Q HN 0.334 nan 8.270 nan 0.000 0.420 164 D N -1.030 119.424 120.400 0.089 0.000 2.312 164 D HA -0.099 4.541 4.640 -0.000 0.000 0.211 164 D C 1.605 177.952 176.300 0.078 0.000 0.964 164 D CA 1.239 55.318 54.000 0.132 0.000 0.877 164 D CB 0.431 41.300 40.800 0.116 0.000 0.924 164 D HN 0.330 nan 8.370 nan 0.000 0.515 165 V N -3.255 116.667 119.914 0.012 0.000 3.562 165 V HA 0.442 4.562 4.120 -0.000 0.000 0.270 165 V C 2.000 178.026 176.094 -0.112 0.000 1.418 165 V CA 0.399 62.684 62.300 -0.025 0.000 1.033 165 V CB 0.213 32.020 31.823 -0.027 0.000 0.820 165 V HN -0.007 nan 8.190 nan 0.000 0.441 166 A N 0.523 123.190 122.820 -0.255 0.000 2.070 166 A HA 0.125 4.445 4.320 -0.000 0.000 0.220 166 A C 1.713 178.901 177.584 -0.661 0.000 1.159 166 A CA 1.880 53.610 52.037 -0.511 0.000 0.656 166 A CB -0.759 17.762 19.000 -0.800 0.000 0.800 166 A HN 0.643 nan 8.150 nan 0.000 0.453 167 F N -0.742 119.081 119.950 -0.211 0.000 2.678 167 F HA 0.125 4.652 4.527 0.000 0.000 0.305 167 F C 1.326 176.934 175.800 -0.319 0.000 1.090 167 F CA -0.268 57.434 58.000 -0.497 0.000 1.272 167 F CB 0.296 38.907 39.000 -0.650 0.000 1.060 167 F HN 0.063 nan 8.300 nan 0.000 0.576 168 D N 1.202 121.588 120.400 -0.024 0.000 2.097 168 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 168 D C 2.382 178.708 176.300 0.044 0.000 0.989 168 D CA 1.565 55.584 54.000 0.031 0.000 0.827 168 D CB -0.395 40.420 40.800 0.026 0.000 0.966 168 D HN 0.239 nan 8.370 nan 0.000 0.456 169 A N 1.405 124.230 122.820 0.009 0.000 1.855 169 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 169 A C -0.231 177.397 177.584 0.073 0.000 1.191 169 A CA 1.551 53.612 52.037 0.040 0.000 0.613 169 A CB -1.543 17.475 19.000 0.030 0.000 0.829 169 A HN 0.225 nan 8.150 nan 0.000 0.442 170 P HA -0.096 nan 4.420 nan 0.000 0.217 170 P C 1.596 179.071 177.300 0.290 0.000 1.150 170 P CA 1.906 65.070 63.100 0.107 0.000 0.832 170 P CB -0.204 31.439 31.700 -0.096 0.000 0.787 171 A N 0.681 123.693 122.820 0.321 0.000 1.902 171 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 171 A C 2.449 180.363 177.584 0.549 0.000 1.181 171 A CA 2.219 54.619 52.037 0.604 0.000 0.623 171 A CB -1.538 17.719 19.000 0.428 0.000 0.818 171 A HN 0.235 nan 8.150 nan 0.000 0.443 172 A N -0.597 122.407 122.820 0.307 0.000 2.014 172 A HA 0.317 4.637 4.320 -0.000 0.000 0.218 172 A C 2.304 179.988 177.584 0.166 0.000 1.163 172 A CA 1.564 53.738 52.037 0.229 0.000 0.652 172 A CB -0.638 18.448 19.000 0.143 0.000 0.808 172 A HN 0.978 nan 8.150 nan 0.000 0.449 173 A N -2.112 120.804 122.820 0.161 0.000 2.067 173 A HA 0.210 4.530 4.320 -0.000 0.000 0.217 173 A C 0.758 178.374 177.584 0.053 0.000 1.156 173 A CA 0.405 52.501 52.037 0.099 0.000 0.683 173 A CB -0.304 18.762 19.000 0.109 0.000 0.808 173 A HN 0.503 nan 8.150 nan 0.000 0.455 174 Y N 0.589 120.824 120.300 -0.108 0.000 2.330 174 Y HA 0.458 5.008 4.550 -0.000 0.000 0.336 174 Y C -0.440 175.085 175.900 -0.625 0.000 1.036 174 Y CA -1.748 56.105 58.100 -0.410 0.000 1.125 174 Y CB 0.799 38.880 38.460 -0.631 0.000 1.194 174 Y HN 0.195 nan 8.280 nan 0.000 0.469 175 D N 4.033 123.852 120.400 -0.968 0.000 2.312 175 D HA 0.061 4.701 4.640 -0.000 0.000 0.252 175 D C -0.681 175.193 176.300 -0.709 0.000 1.150 175 D CA -0.049 53.568 54.000 -0.637 0.000 0.870 175 D CB 0.498 41.041 40.800 -0.429 0.000 1.153 175 D HN 0.617 nan 8.370 nan 0.000 0.457 176 W N 2.340 123.677 121.300 0.061 0.000 3.239 176 W HA 0.148 4.808 4.660 -0.001 0.000 0.368 176 W C 1.863 178.539 176.519 0.262 0.000 1.154 176 W CA -0.338 57.117 57.345 0.184 0.000 1.860 176 W CB 0.248 29.809 29.460 0.168 0.000 1.094 176 W HN 0.344 nan 8.180 nan 0.000 0.643 177 T N 0.430 115.134 114.554 0.249 0.000 2.788 177 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 177 T C 1.391 176.175 174.700 0.139 0.000 1.044 177 T CA 1.458 63.638 62.100 0.133 0.000 1.139 177 T CB -0.233 68.643 68.868 0.014 0.000 0.867 177 T HN 0.016 nan 8.240 nan 0.000 0.454 178 N N 1.032 119.807 118.700 0.125 0.000 2.322 178 N HA 0.122 4.862 4.740 -0.000 0.000 0.216 178 N C -1.076 174.546 175.510 0.186 0.000 1.144 178 N CA -0.068 53.050 53.050 0.112 0.000 0.830 178 N CB 0.192 38.706 38.487 0.045 0.000 1.034 178 N HN 0.088 nan 8.380 nan 0.000 0.484 179 V N 0.516 120.614 119.914 0.308 0.000 2.540 179 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 179 V C 0.959 177.221 176.094 0.280 0.000 1.035 179 V CA -0.684 61.805 62.300 0.316 0.000 0.873 179 V CB 2.057 34.171 31.823 0.484 0.000 0.992 179 V HN 0.134 nan 8.190 nan 0.000 0.428 180 R N 1.966 122.584 120.500 0.197 0.000 2.167 180 R HA 0.242 4.582 4.340 -0.000 0.000 0.195 180 R C 0.496 176.860 176.300 0.107 0.000 1.027 180 R CA 0.070 56.266 56.100 0.161 0.000 1.114 180 R CB 0.390 30.783 30.300 0.154 0.000 1.075 180 R HN 0.765 nan 8.270 nan 0.000 0.538 181 H N 0.257 119.347 119.070 0.033 0.000 2.572 181 H HA 0.434 4.990 4.556 -0.000 0.000 0.359 181 H C -1.494 173.828 175.328 -0.009 0.000 1.134 181 H CA -0.635 55.408 56.048 -0.008 0.000 1.187 181 H CB 2.114 31.871 29.762 -0.007 0.000 1.597 181 H HN -0.084 nan 8.280 nan 0.000 0.524 182 V N 5.686 125.389 119.914 -0.351 0.000 2.604 182 V HA 0.293 4.413 4.120 -0.000 0.000 0.305 182 V C -0.188 175.830 176.094 -0.125 0.000 1.043 182 V CA -0.794 61.395 62.300 -0.186 0.000 0.888 182 V CB 2.248 33.897 31.823 -0.290 0.000 0.995 182 V HN 0.540 nan 8.190 nan 0.000 0.429 183 L N 3.457 124.661 121.223 -0.033 0.000 2.319 183 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 183 L C -1.108 175.711 176.870 -0.085 0.000 1.005 183 L CA -0.359 54.476 54.840 -0.008 0.000 0.828 183 L CB 1.707 43.785 42.059 0.032 0.000 1.227 183 L HN 0.653 nan 8.230 nan 0.000 0.415 184 D N 4.243 124.588 120.400 -0.092 0.000 2.467 184 D HA 0.192 4.832 4.640 -0.000 0.000 0.220 184 D C -0.570 175.711 176.300 -0.031 0.000 1.103 184 D CA -0.207 53.723 54.000 -0.117 0.000 0.886 184 D CB 1.419 42.132 40.800 -0.146 0.000 1.025 184 D HN 0.114 nan 8.370 nan 0.000 0.514 185 V N 3.355 123.257 119.914 -0.019 0.000 2.405 185 V HA 0.419 4.539 4.120 -0.000 0.000 0.264 185 V C 1.402 177.588 176.094 0.154 0.000 1.048 185 V CA 0.141 62.477 62.300 0.060 0.000 0.966 185 V CB 0.746 32.556 31.823 -0.021 0.000 1.015 185 V HN 0.835 nan 8.190 nan 0.000 0.477 186 G N 4.315 113.271 108.800 0.260 0.000 2.289 186 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.280 186 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.280 186 G C 0.709 175.728 174.900 0.199 0.000 1.089 186 G CA 0.002 45.279 45.100 0.295 0.000 0.939 186 G HN 1.320 nan 8.290 nan 0.000 0.499 187 G N -0.458 108.411 108.800 0.115 0.000 3.262 187 G HA2 0.544 4.504 3.960 -0.000 0.000 0.228 187 G HA3 0.544 4.504 3.960 -0.000 0.000 0.228 187 G C 1.632 176.569 174.900 0.063 0.000 1.197 187 G CA 1.332 46.471 45.100 0.065 0.000 0.819 187 G HN 1.996 nan 8.290 nan 0.000 0.531 188 G N 1.157 110.022 108.800 0.108 0.000 2.611 188 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.301 188 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.301 188 G C 0.939 175.866 174.900 0.045 0.000 1.233 188 G CA 0.555 45.712 45.100 0.095 0.000 0.993 188 G HN 0.427 nan 8.290 nan 0.000 0.553 189 K N 2.033 122.433 120.400 0.000 0.000 2.476 189 K HA 0.364 4.684 4.320 -0.000 0.000 0.196 189 K C 1.582 178.179 176.600 -0.005 0.000 1.025 189 K CA 0.827 57.091 56.287 -0.037 0.000 1.138 189 K CB -0.142 32.260 32.500 -0.163 0.000 0.860 189 K HN 1.853 nan 8.250 nan 0.000 0.515 190 G N 0.551 109.359 108.800 0.014 0.000 2.132 190 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.234 190 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.234 190 G C 0.787 175.734 174.900 0.078 0.000 0.989 190 G CA 0.071 45.209 45.100 0.063 0.000 0.676 190 G HN 0.467 nan 8.290 nan 0.000 0.522 191 G N -0.050 108.723 108.800 -0.044 0.000 2.404 191 G HA2 0.030 3.990 3.960 -0.000 0.000 0.215 191 G HA3 0.030 3.990 3.960 -0.000 0.000 0.215 191 G C 1.454 176.271 174.900 -0.138 0.000 1.174 191 G CA 1.403 46.519 45.100 0.027 0.000 0.780 191 G HN 0.592 nan 8.290 nan 0.000 0.537 192 F N 1.814 121.218 119.950 -0.910 0.000 2.051 192 F HA -0.028 4.499 4.527 0.000 0.000 0.296 192 F C 3.070 178.678 175.800 -0.320 0.000 1.122 192 F CA 1.052 58.578 58.000 -0.790 0.000 1.201 192 F CB 0.056 38.517 39.000 -0.899 0.000 0.978 192 F HN 0.265 nan 8.300 nan 0.000 0.472 193 A N 0.343 123.139 122.820 -0.040 0.000 1.927 193 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 193 A C 2.247 179.786 177.584 -0.075 0.000 1.185 193 A CA 2.102 54.073 52.037 -0.110 0.000 0.639 193 A CB -1.492 17.440 19.000 -0.113 0.000 0.820 193 A HN 0.526 nan 8.150 nan 0.000 0.451 194 A N -0.414 122.413 122.820 0.011 0.000 1.877 194 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 194 A C 2.533 180.125 177.584 0.013 0.000 1.186 194 A CA 2.138 54.192 52.037 0.028 0.000 0.620 194 A CB -1.072 18.018 19.000 0.151 0.000 0.822 194 A HN 1.163 nan 8.150 nan 0.000 0.443 195 A N -0.218 122.645 122.820 0.071 0.000 1.933 195 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 195 A C 2.109 179.693 177.584 0.000 0.000 1.175 195 A CA 1.516 53.597 52.037 0.075 0.000 0.628 195 A CB -0.587 18.498 19.000 0.142 0.000 0.814 195 A HN 0.507 nan 8.150 nan 0.000 0.444 196 I N -0.451 120.076 120.570 -0.072 0.000 2.252 196 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 196 I C 2.966 178.839 176.117 -0.407 0.000 1.102 196 I CA 0.975 62.052 61.300 -0.371 0.000 1.385 196 I CB -0.301 37.309 38.000 -0.649 0.000 1.064 196 I HN 0.357 nan 8.210 nan 0.000 0.414 197 A N 0.857 123.510 122.820 -0.279 0.000 1.877 197 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 197 A C 2.378 179.867 177.584 -0.158 0.000 1.186 197 A CA 1.423 53.318 52.037 -0.236 0.000 0.620 197 A CB -0.557 18.339 19.000 -0.174 0.000 0.822 197 A HN 0.303 nan 8.150 nan 0.000 0.443 198 R N -1.030 119.409 120.500 -0.101 0.000 2.148 198 R HA -0.115 4.225 4.340 -0.000 0.000 0.227 198 R C 2.289 178.568 176.300 -0.036 0.000 1.103 198 R CA 1.547 57.616 56.100 -0.053 0.000 0.983 198 R CB -0.166 30.122 30.300 -0.021 0.000 0.874 198 R HN 0.577 nan 8.270 nan 0.000 0.451 199 R N 0.539 121.008 120.500 -0.052 0.000 2.223 199 R HA 0.124 4.464 4.340 -0.000 0.000 0.198 199 R C -0.182 176.120 176.300 0.004 0.000 0.984 199 R CA 1.095 57.197 56.100 0.003 0.000 1.018 199 R CB 0.628 30.961 30.300 0.056 0.000 0.945 199 R HN 0.042 nan 8.270 nan 0.000 0.479 200 A N 0.996 123.750 122.820 -0.110 0.000 2.815 200 A HA 0.477 4.797 4.320 -0.000 0.000 0.318 200 A C -2.307 175.186 177.584 -0.152 0.000 1.186 200 A CA -1.451 50.525 52.037 -0.102 0.000 0.754 200 A CB 1.363 20.171 19.000 -0.321 0.000 1.151 200 A HN 0.135 nan 8.150 nan 0.000 0.452 201 P HA -0.206 nan 4.420 nan 0.000 0.221 201 P C 1.144 178.446 177.300 0.003 0.000 1.145 201 P CA 1.524 64.621 63.100 -0.005 0.000 0.795 201 P CB -0.092 31.637 31.700 0.048 0.000 0.775 202 H N -2.263 116.798 119.070 -0.016 0.000 2.551 202 H HA 0.129 4.685 4.556 0.000 0.000 0.266 202 H C 0.201 175.520 175.328 -0.015 0.000 0.977 202 H CA 0.179 56.226 56.048 -0.002 0.000 1.163 202 H CB -0.721 29.056 29.762 0.025 0.000 1.381 202 H HN -0.065 nan 8.280 nan 0.000 0.581 203 V N 1.735 121.373 119.914 -0.460 0.000 2.567 203 V HA 0.192 4.312 4.120 -0.000 0.000 0.289 203 V C 0.439 176.372 176.094 -0.269 0.000 1.049 203 V CA -0.460 61.599 62.300 -0.403 0.000 0.969 203 V CB 1.673 33.161 31.823 -0.558 0.000 0.995 203 V HN 0.289 nan 8.190 nan 0.000 0.471 204 S N 2.124 117.680 115.700 -0.241 0.000 2.690 204 S HA 0.903 5.373 4.470 -0.000 0.000 0.291 204 S C -0.177 174.059 174.600 -0.606 0.000 1.138 204 S CA -0.215 57.814 58.200 -0.285 0.000 1.013 204 S CB 1.742 64.898 63.200 -0.074 0.000 1.053 204 S HN 1.105 nan 8.310 nan 0.000 0.539 205 A N 1.131 123.621 122.820 -0.549 0.000 2.549 205 A HA 0.750 5.070 4.320 -0.000 0.000 0.297 205 A C -0.940 176.496 177.584 -0.248 0.000 1.061 205 A CA -0.640 51.074 52.037 -0.539 0.000 0.690 205 A CB 1.615 20.414 19.000 -0.335 0.000 1.287 205 A HN 0.579 nan 8.150 nan 0.000 0.402 206 T N 1.204 115.704 114.554 -0.090 0.000 2.841 206 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 206 T C -0.816 173.884 174.700 0.000 0.000 0.991 206 T CA -0.314 61.819 62.100 0.055 0.000 0.966 206 T CB 1.352 70.335 68.868 0.192 0.000 0.962 206 T HN 0.567 nan 8.240 nan 0.000 0.438 207 V N 4.514 124.428 119.914 -0.001 0.000 2.370 207 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 207 V C -0.211 175.895 176.094 0.020 0.000 1.029 207 V CA -0.779 61.521 62.300 -0.000 0.000 0.870 207 V CB 1.293 33.117 31.823 0.002 0.000 0.984 207 V HN 0.713 nan 8.190 nan 0.000 0.451 208 L N 5.329 126.570 121.223 0.029 0.000 2.296 208 L HA 0.768 5.108 4.340 -0.000 0.000 0.286 208 L C -0.236 176.659 176.870 0.040 0.000 1.023 208 L CA 0.652 55.513 54.840 0.035 0.000 0.812 208 L CB 1.098 43.186 42.059 0.049 0.000 1.223 208 L HN 0.622 nan 8.230 nan 0.000 0.421 209 E N 3.601 123.808 120.200 0.011 0.000 2.454 209 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 209 E C -1.241 175.332 176.600 -0.046 0.000 1.029 209 E CA -0.685 55.712 56.400 -0.004 0.000 0.831 209 E CB 1.998 31.714 29.700 0.026 0.000 1.405 209 E HN 0.636 nan 8.360 nan 0.000 0.463 210 M N 0.555 120.117 119.600 -0.063 0.000 2.159 210 M HA 0.454 4.934 4.480 -0.000 0.000 0.293 210 M C 0.552 176.834 176.300 -0.031 0.000 1.186 210 M CA -0.516 54.740 55.300 -0.073 0.000 1.073 210 M CB 0.588 33.127 32.600 -0.101 0.000 1.419 210 M HN 0.561 nan 8.290 nan 0.000 0.490 211 A N 0.508 123.311 122.820 -0.029 0.000 2.498 211 A HA 0.440 4.759 4.320 -0.000 0.000 0.239 211 A C 1.138 178.719 177.584 -0.004 0.000 1.068 211 A CA 0.634 52.662 52.037 -0.015 0.000 0.766 211 A CB -0.799 18.191 19.000 -0.017 0.000 1.003 211 A HN 1.121 nan 8.150 nan 0.000 0.497 212 G N 1.214 110.015 108.800 0.002 0.000 3.329 212 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 212 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 212 G C 1.325 176.237 174.900 0.020 0.000 1.358 212 G CA 1.143 46.248 45.100 0.009 0.000 0.856 212 G HN 1.228 nan 8.290 nan 0.000 0.551 213 T N 2.197 116.768 114.554 0.029 0.000 2.788 213 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 213 T C 2.704 177.425 174.700 0.036 0.000 1.044 213 T CA 3.480 65.606 62.100 0.043 0.000 1.139 213 T CB -0.611 68.295 68.868 0.062 0.000 0.867 213 T HN 1.424 nan 8.240 nan 0.000 0.454 214 V N 1.346 121.275 119.914 0.025 0.000 2.392 214 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 214 V C 1.963 178.075 176.094 0.029 0.000 1.059 214 V CA 1.928 64.243 62.300 0.024 0.000 1.051 214 V CB -0.739 31.092 31.823 0.013 0.000 0.658 214 V HN 0.321 nan 8.190 nan 0.000 0.455 215 D N 0.346 120.761 120.400 0.025 0.000 2.183 215 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 215 D C 2.278 178.601 176.300 0.038 0.000 0.969 215 D CA 1.909 55.925 54.000 0.026 0.000 0.842 215 D CB -0.234 40.578 40.800 0.018 0.000 0.957 215 D HN 0.518 nan 8.370 nan 0.000 0.484 216 T N 0.681 115.260 114.554 0.041 0.000 2.951 216 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 216 T C 1.977 176.727 174.700 0.084 0.000 1.073 216 T CA 0.933 63.065 62.100 0.053 0.000 1.134 216 T CB 0.082 68.972 68.868 0.037 0.000 0.884 216 T HN 0.156 nan 8.240 nan 0.000 0.479 217 A N 1.751 124.617 122.820 0.077 0.000 1.897 217 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 217 A C 2.363 180.020 177.584 0.123 0.000 1.181 217 A CA 0.963 53.065 52.037 0.108 0.000 0.620 217 A CB -0.372 18.672 19.000 0.073 0.000 0.821 217 A HN 0.329 nan 8.150 nan 0.000 0.443 218 R N -0.396 120.148 120.500 0.073 0.000 2.083 218 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 218 R C 2.685 179.015 176.300 0.050 0.000 1.137 218 R CA 1.683 57.812 56.100 0.049 0.000 0.951 218 R CB -0.448 29.870 30.300 0.030 0.000 0.851 218 R HN 0.598 nan 8.270 nan 0.000 0.434 219 S N 0.065 115.804 115.700 0.064 0.000 2.382 219 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 219 S C 1.898 176.548 174.600 0.083 0.000 1.027 219 S CA 1.140 59.375 58.200 0.059 0.000 0.991 219 S CB -0.304 62.932 63.200 0.060 0.000 0.823 219 S HN 0.481 nan 8.310 nan 0.000 0.469 220 Y N 1.703 122.006 120.300 0.006 0.000 2.200 220 Y HA 0.104 4.654 4.550 -0.000 0.000 0.290 220 Y C 1.831 177.733 175.900 0.004 0.000 1.137 220 Y CA 1.529 59.634 58.100 0.009 0.000 1.163 220 Y CB -0.431 38.038 38.460 0.016 0.000 0.988 220 Y HN 0.269 nan 8.280 nan 0.000 0.518 221 L N 0.421 121.588 121.223 -0.092 0.000 2.093 221 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 221 L C 2.624 179.396 176.870 -0.165 0.000 1.085 221 L CA 1.761 56.493 54.840 -0.180 0.000 0.755 221 L CB -0.582 41.455 42.059 -0.037 0.000 0.904 221 L HN 0.128 nan 8.230 nan 0.000 0.435 222 K N 0.232 120.577 120.400 -0.092 0.000 2.057 222 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 222 K C 1.663 178.206 176.600 -0.096 0.000 1.049 222 K CA 1.839 58.082 56.287 -0.073 0.000 0.931 222 K CB -0.025 32.455 32.500 -0.034 0.000 0.714 222 K HN 0.219 nan 8.250 nan 0.000 0.440 223 D N 0.954 121.284 120.400 -0.116 0.000 2.123 223 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 223 D C 1.556 177.755 176.300 -0.169 0.000 0.992 223 D CA 1.058 54.987 54.000 -0.118 0.000 0.833 223 D CB -0.042 40.703 40.800 -0.092 0.000 0.954 223 D HN 0.286 nan 8.370 nan 0.000 0.455 224 E N -0.295 119.731 120.200 -0.291 0.000 2.502 224 E HA 0.111 4.461 4.350 -0.000 0.000 0.194 224 E C 1.177 177.678 176.600 -0.166 0.000 1.062 224 E CA 0.438 56.673 56.400 -0.274 0.000 0.867 224 E CB 0.165 29.594 29.700 -0.451 0.000 0.888 224 E HN 0.310 nan 8.360 nan 0.000 0.510 225 G N 1.540 110.260 108.800 -0.133 0.000 2.198 225 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 225 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 225 G C 0.521 175.371 174.900 -0.084 0.000 1.042 225 G CA 0.437 45.484 45.100 -0.089 0.000 0.791 225 G HN 0.328 nan 8.290 nan 0.000 0.502 226 L N -0.066 121.097 121.223 -0.100 0.000 3.122 226 L HA 0.235 4.575 4.340 -0.000 0.000 0.274 226 L C 2.101 178.930 176.870 -0.068 0.000 1.222 226 L CA 0.448 55.236 54.840 -0.087 0.000 1.028 226 L CB 0.576 42.573 42.059 -0.104 0.000 1.386 226 L HN 0.158 nan 8.230 nan 0.000 0.578 227 S N -0.164 115.502 115.700 -0.057 0.000 2.402 227 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 227 S C 1.326 175.909 174.600 -0.029 0.000 1.021 227 S CA 1.095 59.272 58.200 -0.038 0.000 0.974 227 S CB -0.042 63.139 63.200 -0.031 0.000 0.800 227 S HN 0.426 nan 8.310 nan 0.000 0.484 228 D N 0.749 121.130 120.400 -0.030 0.000 2.347 228 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 228 D C 1.742 178.027 176.300 -0.025 0.000 0.976 228 D CA 0.584 54.571 54.000 -0.022 0.000 0.884 228 D CB 0.119 40.907 40.800 -0.020 0.000 0.915 228 D HN 0.385 nan 8.370 nan 0.000 0.526 229 R N -0.615 119.860 120.500 -0.042 0.000 2.344 229 R HA 0.199 4.539 4.340 -0.000 0.000 0.209 229 R C -0.091 176.162 176.300 -0.078 0.000 0.886 229 R CA 0.133 56.197 56.100 -0.060 0.000 1.040 229 R CB 1.836 32.089 30.300 -0.080 0.000 1.114 229 R HN -0.111 nan 8.270 nan 0.000 0.547 230 V N 1.449 121.326 119.914 -0.062 0.000 2.525 230 V HA 0.243 4.363 4.120 -0.000 0.000 0.299 230 V C -0.788 175.292 176.094 -0.024 0.000 1.034 230 V CA -1.061 61.201 62.300 -0.063 0.000 0.863 230 V CB 2.374 34.154 31.823 -0.070 0.000 0.999 230 V HN 0.021 nan 8.190 nan 0.000 0.423 231 D N 2.606 123.003 120.400 -0.004 0.000 2.181 231 D HA 0.644 5.284 4.640 -0.000 0.000 0.248 231 D C -1.232 175.078 176.300 0.017 0.000 1.020 231 D CA -0.160 53.850 54.000 0.018 0.000 0.891 231 D CB 2.545 43.375 40.800 0.050 0.000 1.187 231 D HN 0.319 nan 8.370 nan 0.000 0.443 232 V N 2.735 122.660 119.914 0.017 0.000 2.588 232 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 232 V C -0.105 175.999 176.094 0.016 0.000 1.042 232 V CA -0.755 61.556 62.300 0.019 0.000 0.877 232 V CB 1.912 33.749 31.823 0.023 0.000 0.996 232 V HN 0.360 nan 8.190 nan 0.000 0.425 233 V N 3.240 123.163 119.914 0.015 0.000 2.709 233 V HA 0.447 4.567 4.120 -0.000 0.000 0.308 233 V C -0.204 175.892 176.094 0.003 0.000 1.062 233 V CA -0.758 61.547 62.300 0.009 0.000 0.901 233 V CB 2.128 33.957 31.823 0.010 0.000 1.003 233 V HN 0.958 nan 8.190 nan 0.000 0.425 234 E N 1.794 121.992 120.200 -0.003 0.000 2.313 234 E HA 0.636 4.986 4.350 -0.000 0.000 0.276 234 E C 0.061 176.650 176.600 -0.019 0.000 1.031 234 E CA 0.210 56.602 56.400 -0.013 0.000 0.857 234 E CB 1.420 31.112 29.700 -0.013 0.000 1.040 234 E HN 0.972 nan 8.360 nan 0.000 0.408 235 G N 2.699 111.476 108.800 -0.038 0.000 2.441 235 G HA2 0.151 4.111 3.960 -0.000 0.000 0.294 235 G HA3 0.151 4.111 3.960 -0.000 0.000 0.294 235 G C -1.852 172.992 174.900 -0.093 0.000 1.393 235 G CA -0.714 44.361 45.100 -0.042 0.000 0.796 235 G HN 0.505 nan 8.290 nan 0.000 0.494 236 D N -0.101 120.254 120.400 -0.075 0.000 2.425 236 D HA 0.430 5.070 4.640 -0.000 0.000 0.240 236 D C 0.907 177.179 176.300 -0.046 0.000 1.080 236 D CA -0.949 52.981 54.000 -0.116 0.000 0.836 236 D CB 1.111 41.897 40.800 -0.022 0.000 1.125 236 D HN 0.217 nan 8.370 nan 0.000 0.525 237 F N 2.516 122.394 119.950 -0.119 0.000 2.811 237 F HA 0.266 4.793 4.527 -0.000 0.000 0.301 237 F C 0.918 176.497 175.800 -0.367 0.000 1.151 237 F CA -0.658 57.201 58.000 -0.236 0.000 1.412 237 F CB -1.282 37.552 39.000 -0.276 0.000 1.113 237 F HN 0.147 nan 8.300 nan 0.000 0.579 238 F N 0.967 121.043 119.950 0.210 0.000 2.615 238 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 238 F C 1.409 177.218 175.800 0.015 0.000 1.124 238 F CA 0.254 58.287 58.000 0.055 0.000 1.451 238 F CB -0.192 38.791 39.000 -0.027 0.000 1.103 238 F HN -0.003 nan 8.300 nan 0.000 0.569 239 E N 0.204 120.499 120.200 0.159 0.000 2.292 239 E HA 0.201 4.551 4.350 -0.000 0.000 0.258 239 E C -2.249 174.382 176.600 0.051 0.000 1.115 239 E CA -2.216 54.236 56.400 0.086 0.000 0.929 239 E CB 0.199 29.935 29.700 0.059 0.000 1.161 239 E HN -0.229 nan 8.360 nan 0.000 0.453 240 P HA -0.050 nan 4.420 nan 0.000 0.264 240 P C -0.763 176.545 177.300 0.014 0.000 1.183 240 P CA 0.531 63.641 63.100 0.016 0.000 0.763 240 P CB 0.296 32.002 31.700 0.010 0.000 0.807 241 L N 6.199 127.426 121.223 0.007 0.000 2.439 241 L HA 0.146 4.486 4.340 -0.000 0.000 0.269 241 L C -0.689 176.180 176.870 -0.000 0.000 1.179 241 L CA -1.304 53.541 54.840 0.007 0.000 0.828 241 L CB 0.107 42.166 42.059 0.001 0.000 1.106 241 L HN 0.388 nan 8.230 nan 0.000 0.467 242 P HA 0.032 nan 4.420 nan 0.000 0.233 242 P C 0.126 177.413 177.300 -0.023 0.000 1.167 242 P CA 0.864 63.959 63.100 -0.009 0.000 0.770 242 P CB 0.440 32.136 31.700 -0.006 0.000 0.837 243 R N -0.588 119.896 120.500 -0.026 0.000 2.707 243 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 243 R C -0.296 175.980 176.300 -0.040 0.000 1.011 243 R CA -0.761 55.307 56.100 -0.053 0.000 0.893 243 R CB 2.316 32.571 30.300 -0.076 0.000 1.233 243 R HN -0.140 nan 8.270 nan 0.000 0.464 244 K N 0.765 121.133 120.400 -0.053 0.000 2.090 244 K HA 0.693 5.012 4.320 -0.000 0.000 0.250 244 K C -0.684 175.907 176.600 -0.015 0.000 1.004 244 K CA -0.460 55.809 56.287 -0.029 0.000 0.919 244 K CB 1.609 34.093 32.500 -0.026 0.000 1.045 244 K HN 0.612 nan 8.250 nan 0.000 0.471 245 A N 0.746 123.581 122.820 0.025 0.000 2.612 245 A HA 0.251 4.571 4.320 -0.000 0.000 0.293 245 A C -0.564 177.063 177.584 0.070 0.000 1.075 245 A CA -0.715 51.371 52.037 0.082 0.000 0.680 245 A CB 1.119 20.186 19.000 0.111 0.000 1.279 245 A HN 0.743 nan 8.150 nan 0.000 0.411 246 D N 0.342 120.804 120.400 0.104 0.000 2.289 246 D HA 0.284 4.924 4.640 -0.000 0.000 0.207 246 D C 0.662 177.018 176.300 0.093 0.000 0.966 246 D CA 1.729 55.790 54.000 0.102 0.000 0.868 246 D CB 0.469 41.353 40.800 0.139 0.000 0.943 246 D HN 0.787 nan 8.370 nan 0.000 0.514 247 A N 0.850 123.717 122.820 0.078 0.000 2.402 247 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 247 A C -0.898 176.662 177.584 -0.040 0.000 1.051 247 A CA -0.569 51.479 52.037 0.017 0.000 0.716 247 A CB 1.200 20.268 19.000 0.113 0.000 1.223 247 A HN -0.000 nan 8.150 nan 0.000 0.425 248 I N 3.277 123.792 120.570 -0.092 0.000 2.389 248 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 248 I C -0.798 175.214 176.117 -0.174 0.000 0.999 248 I CA -0.495 60.739 61.300 -0.110 0.000 1.129 248 I CB 1.687 39.640 38.000 -0.079 0.000 1.288 248 I HN 0.512 nan 8.210 nan 0.000 0.444 249 I N 6.923 127.363 120.570 -0.217 0.000 2.385 249 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 249 I C -0.355 175.665 176.117 -0.162 0.000 0.988 249 I CA -0.278 60.855 61.300 -0.279 0.000 1.265 249 I CB 1.346 39.026 38.000 -0.533 0.000 1.388 249 I HN 0.372 nan 8.210 nan 0.000 0.480 250 L N 5.782 126.940 121.223 -0.109 0.000 2.433 250 L HA 0.333 4.673 4.340 -0.000 0.000 0.256 250 L C -0.190 176.717 176.870 0.062 0.000 1.063 250 L CA -0.124 54.691 54.840 -0.042 0.000 0.922 250 L CB 1.213 43.218 42.059 -0.090 0.000 1.238 250 L HN 0.540 nan 8.230 nan 0.000 0.466 251 S N 2.746 118.559 115.700 0.189 0.000 2.420 251 S HA 0.480 4.950 4.470 -0.000 0.000 0.313 251 S C 0.192 175.066 174.600 0.456 0.000 1.079 251 S CA -0.199 58.242 58.200 0.402 0.000 1.104 251 S CB -0.032 63.600 63.200 0.721 0.000 0.969 251 S HN 0.459 nan 8.310 nan 0.000 0.471 252 F N 2.991 123.099 119.950 0.264 0.000 2.969 252 F HA -0.210 4.317 4.527 -0.000 0.000 0.273 252 F C 0.787 176.745 175.800 0.263 0.000 0.986 252 F CA 0.446 58.583 58.000 0.229 0.000 0.926 252 F CB -1.836 37.304 39.000 0.233 0.000 0.887 252 F HN 0.437 nan 8.300 nan 0.000 0.816 253 V N -0.826 119.281 119.914 0.322 0.000 2.950 253 V HA -0.037 4.083 4.120 -0.000 0.000 0.231 253 V C 1.970 178.293 176.094 0.381 0.000 1.205 253 V CA 0.836 63.346 62.300 0.350 0.000 1.239 253 V CB -0.225 31.707 31.823 0.181 0.000 1.050 253 V HN 0.374 nan 8.190 nan 0.000 0.498 254 L N 1.344 122.732 121.223 0.275 0.000 2.127 254 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 254 L C 2.506 179.577 176.870 0.334 0.000 1.089 254 L CA 2.005 57.049 54.840 0.339 0.000 0.757 254 L CB -0.749 41.525 42.059 0.357 0.000 0.899 254 L HN 0.480 nan 8.230 nan 0.000 0.434 255 L N -2.386 118.986 121.223 0.248 0.000 2.265 255 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 255 L C 1.640 178.544 176.870 0.055 0.000 1.117 255 L CA 1.588 56.511 54.840 0.138 0.000 0.782 255 L CB -0.793 41.335 42.059 0.115 0.000 0.914 255 L HN 0.291 nan 8.230 nan 0.000 0.441 256 N N -1.280 117.441 118.700 0.035 0.000 2.512 256 N HA -0.017 4.723 4.740 -0.000 0.000 0.183 256 N C -0.616 174.579 175.510 -0.525 0.000 1.073 256 N CA 0.543 53.416 53.050 -0.296 0.000 0.911 256 N CB -0.006 38.233 38.487 -0.413 0.000 0.964 256 N HN 0.407 nan 8.380 nan 0.000 0.447 257 W N 0.924 122.311 121.300 0.144 0.000 2.819 257 W HA 0.400 5.060 4.660 0.000 0.000 0.337 257 W C -2.243 174.326 176.519 0.083 0.000 1.077 257 W CA -2.089 55.350 57.345 0.157 0.000 1.226 257 W CB 0.868 30.461 29.460 0.223 0.000 1.419 257 W HN -0.257 nan 8.180 nan 0.000 0.502 258 P HA 0.000 nan 4.420 nan 0.000 0.273 258 P C 0.414 177.805 177.300 0.152 0.000 1.250 258 P CA 0.177 63.367 63.100 0.150 0.000 0.793 258 P CB 1.228 32.992 31.700 0.106 0.000 1.011 259 D N -0.171 120.254 120.400 0.042 0.000 2.116 259 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 259 D C 1.819 178.223 176.300 0.173 0.000 0.998 259 D CA 1.803 55.835 54.000 0.054 0.000 0.836 259 D CB -0.806 39.989 40.800 -0.009 0.000 0.951 259 D HN 0.491 nan 8.370 nan 0.000 0.449 260 H N 0.924 120.041 119.070 0.078 0.000 2.319 260 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 260 H C 1.703 177.091 175.328 0.101 0.000 1.097 260 H CA 1.323 57.415 56.048 0.074 0.000 1.285 260 H CB -0.425 29.376 29.762 0.064 0.000 1.368 260 H HN 0.178 nan 8.280 nan 0.000 0.495 261 D N -0.057 120.520 120.400 0.295 0.000 2.144 261 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 261 D C 2.242 178.644 176.300 0.171 0.000 0.978 261 D CA 1.103 55.275 54.000 0.285 0.000 0.833 261 D CB -0.342 40.686 40.800 0.380 0.000 0.961 261 D HN 0.358 nan 8.370 nan 0.000 0.470 262 A N 0.615 123.547 122.820 0.187 0.000 1.933 262 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 262 A C 2.477 180.098 177.584 0.060 0.000 1.175 262 A CA 1.039 53.146 52.037 0.116 0.000 0.628 262 A CB -0.623 18.479 19.000 0.170 0.000 0.814 262 A HN 0.146 nan 8.150 nan 0.000 0.444 263 V N -0.224 119.744 119.914 0.090 0.000 2.427 263 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 263 V C 2.581 178.692 176.094 0.027 0.000 1.051 263 V CA 2.083 64.422 62.300 0.066 0.000 1.048 263 V CB -0.778 31.093 31.823 0.081 0.000 0.666 263 V HN 0.519 nan 8.190 nan 0.000 0.456 264 R N -0.391 120.135 120.500 0.044 0.000 2.096 264 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 264 R C 2.195 178.458 176.300 -0.061 0.000 1.127 264 R CA 1.548 57.673 56.100 0.042 0.000 0.968 264 R CB -0.337 30.063 30.300 0.168 0.000 0.861 264 R HN 0.455 nan 8.270 nan 0.000 0.440 265 I N 0.413 120.866 120.570 -0.195 0.000 2.233 265 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 265 I C 2.177 178.151 176.117 -0.238 0.000 1.093 265 I CA 1.103 62.166 61.300 -0.396 0.000 1.380 265 I CB -0.170 37.417 38.000 -0.688 0.000 1.067 265 I HN 0.129 nan 8.210 nan 0.000 0.413 266 L N 0.120 121.263 121.223 -0.133 0.000 2.083 266 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 266 L C 2.571 179.410 176.870 -0.053 0.000 1.083 266 L CA 1.513 56.311 54.840 -0.069 0.000 0.752 266 L CB -0.710 41.354 42.059 0.007 0.000 0.899 266 L HN 0.308 nan 8.230 nan 0.000 0.433 267 T N -1.313 113.216 114.554 -0.041 0.000 2.812 267 T HA -0.105 4.245 4.350 -0.000 0.000 0.264 267 T C 2.030 176.709 174.700 -0.034 0.000 1.042 267 T CA 0.681 62.766 62.100 -0.025 0.000 1.140 267 T CB -0.071 68.791 68.868 -0.009 0.000 0.870 267 T HN 0.167 nan 8.240 nan 0.000 0.445 268 R N 0.816 121.284 120.500 -0.053 0.000 2.091 268 R HA -0.007 4.333 4.340 -0.000 0.000 0.238 268 R C 2.678 178.945 176.300 -0.055 0.000 1.136 268 R CA 0.855 56.925 56.100 -0.050 0.000 0.959 268 R CB -1.461 28.799 30.300 -0.066 0.000 0.856 268 R HN 0.426 nan 8.270 nan 0.000 0.437 269 C N -0.059 119.193 119.300 -0.079 0.000 2.446 269 C HA 0.036 4.496 4.460 -0.000 0.000 0.277 269 C C 2.866 177.828 174.990 -0.047 0.000 1.275 269 C CA 0.535 59.510 59.018 -0.072 0.000 1.727 269 C CB -1.077 26.604 27.740 -0.099 0.000 2.010 269 C HN 0.537 nan 8.230 nan 0.000 0.486 270 A N 0.637 123.433 122.820 -0.040 0.000 1.940 270 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 270 A C 1.962 179.536 177.584 -0.017 0.000 1.176 270 A CA 1.894 53.917 52.037 -0.024 0.000 0.631 270 A CB -0.583 18.407 19.000 -0.016 0.000 0.814 270 A HN 0.722 nan 8.150 nan 0.000 0.446 271 E N -0.662 119.527 120.200 -0.018 0.000 2.208 271 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 271 E C 1.784 178.377 176.600 -0.012 0.000 0.988 271 E CA 0.729 57.122 56.400 -0.012 0.000 0.828 271 E CB -0.154 29.540 29.700 -0.010 0.000 0.763 271 E HN 0.605 nan 8.360 nan 0.000 0.478 272 A N 0.488 123.299 122.820 -0.016 0.000 2.307 272 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 272 A C 0.392 177.971 177.584 -0.009 0.000 1.228 272 A CA -0.200 51.829 52.037 -0.013 0.000 0.857 272 A CB 0.126 19.116 19.000 -0.015 0.000 0.897 272 A HN 0.041 nan 8.150 nan 0.000 0.495 273 L N 1.095 122.313 121.223 -0.008 0.000 2.361 273 L HA 0.301 4.641 4.340 -0.000 0.000 0.278 273 L C 0.384 177.257 176.870 0.005 0.000 1.113 273 L CA -0.214 54.625 54.840 -0.001 0.000 0.849 273 L CB 0.254 42.310 42.059 -0.005 0.000 1.155 273 L HN 0.291 nan 8.230 nan 0.000 0.452 274 E N 6.308 126.517 120.200 0.014 0.000 2.418 274 E HA 0.128 4.478 4.350 -0.000 0.000 0.261 274 E C -2.203 174.409 176.600 0.020 0.000 1.070 274 E CA -1.216 55.195 56.400 0.019 0.000 0.931 274 E CB 0.306 30.026 29.700 0.032 0.000 0.954 274 E HN 0.330 nan 8.360 nan 0.000 0.439 275 P HA -0.010 nan 4.420 nan 0.000 0.261 275 P C 0.279 177.593 177.300 0.023 0.000 1.165 275 P CA 1.482 64.592 63.100 0.017 0.000 0.759 275 P CB 0.361 32.070 31.700 0.015 0.000 0.772 276 G N 2.026 110.839 108.800 0.020 0.000 2.168 276 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.263 276 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.263 276 G C 0.654 175.575 174.900 0.036 0.000 0.977 276 G CA -0.081 45.033 45.100 0.024 0.000 0.659 276 G HN 0.900 nan 8.290 nan 0.000 0.533 277 G N -0.969 107.851 108.800 0.034 0.000 2.599 277 G HA2 0.595 4.555 3.960 -0.000 0.000 0.264 277 G HA3 0.595 4.555 3.960 -0.000 0.000 0.264 277 G C -0.010 174.909 174.900 0.031 0.000 1.200 277 G CA -0.422 44.702 45.100 0.040 0.000 0.896 277 G HN 0.376 nan 8.290 nan 0.000 0.536 278 R N -0.749 119.765 120.500 0.024 0.000 2.725 278 R HA 0.393 4.733 4.340 -0.000 0.000 0.277 278 R C -0.548 175.707 176.300 -0.075 0.000 0.987 278 R CA -0.823 55.273 56.100 -0.007 0.000 0.901 278 R CB 1.896 32.226 30.300 0.049 0.000 1.207 278 R HN 0.716 nan 8.270 nan 0.000 0.463 279 I N 0.509 121.023 120.570 -0.093 0.000 2.460 279 I HA 0.506 4.676 4.170 -0.000 0.000 0.298 279 I C -0.890 175.119 176.117 -0.181 0.000 0.989 279 I CA -0.819 60.398 61.300 -0.137 0.000 1.173 279 I CB 1.305 39.238 38.000 -0.112 0.000 1.338 279 I HN 0.349 nan 8.210 nan 0.000 0.456 280 L N 7.449 128.536 121.223 -0.227 0.000 2.298 280 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 280 L C -0.468 176.312 176.870 -0.151 0.000 1.013 280 L CA -0.615 54.095 54.840 -0.217 0.000 0.824 280 L CB 1.393 43.270 42.059 -0.304 0.000 1.221 280 L HN 0.599 nan 8.230 nan 0.000 0.418 281 I N 2.784 123.257 120.570 -0.162 0.000 2.325 281 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 281 I C -0.310 175.774 176.117 -0.055 0.000 1.019 281 I CA -0.296 60.899 61.300 -0.174 0.000 1.302 281 I CB 0.856 38.604 38.000 -0.421 0.000 1.401 281 I HN 0.559 nan 8.210 nan 0.000 0.485 282 H N 6.955 125.979 119.070 -0.077 0.000 2.638 282 H HA 0.412 4.968 4.556 0.000 0.000 0.317 282 H C -0.514 174.601 175.328 -0.355 0.000 1.006 282 H CA -0.394 55.632 56.048 -0.037 0.000 1.222 282 H CB 0.779 30.725 29.762 0.305 0.000 1.419 282 H HN 0.785 nan 8.280 nan 0.000 0.489 283 E N 2.921 122.690 120.200 -0.718 0.000 3.648 283 E HA 0.269 4.619 4.350 -0.000 0.000 0.108 283 E C -1.186 175.146 176.600 -0.446 0.000 1.571 283 E CA -1.043 54.728 56.400 -1.048 0.000 0.901 283 E CB 1.076 30.376 29.700 -0.667 0.000 1.854 283 E HN 0.228 nan 8.360 nan 0.000 0.675 284 R N 1.489 121.902 120.500 -0.145 0.000 2.533 284 R HA 0.350 4.690 4.340 -0.000 0.000 0.288 284 R C -2.132 174.251 176.300 0.138 0.000 1.039 284 R CA -0.211 55.902 56.100 0.022 0.000 0.909 284 R CB 1.429 31.795 30.300 0.109 0.000 1.195 284 R HN 0.636 nan 8.270 nan 0.000 0.438 285 D N 1.008 121.539 120.400 0.219 0.000 2.687 285 D HA 0.581 5.221 4.640 -0.000 0.000 0.264 285 D C -1.074 175.445 176.300 0.364 0.000 1.091 285 D CA -0.307 53.939 54.000 0.411 0.000 1.123 285 D CB 1.881 42.961 40.800 0.467 0.000 1.407 285 D HN 0.390 nan 8.370 nan 0.000 0.591 286 D N -0.635 119.951 120.400 0.310 0.000 2.663 286 D HA 0.266 4.906 4.640 -0.000 0.000 0.233 286 D C -0.387 175.940 176.300 0.046 0.000 1.240 286 D CA -0.451 53.600 54.000 0.086 0.000 0.774 286 D CB 2.001 42.733 40.800 -0.114 0.000 1.443 286 D HN 0.319 nan 8.370 nan 0.000 0.441 287 L N 2.190 123.432 121.223 0.032 0.000 2.506 287 L HA -0.003 4.337 4.340 -0.000 0.000 0.281 287 L C 2.275 179.140 176.870 -0.007 0.000 1.228 287 L CA 0.031 54.895 54.840 0.040 0.000 0.850 287 L CB 0.414 42.496 42.059 0.039 0.000 1.110 287 L HN 0.529 nan 8.230 nan 0.000 0.496 288 H N 3.057 122.097 119.070 -0.050 0.000 2.319 288 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 288 H C 1.802 177.164 175.328 0.057 0.000 1.092 288 H CA 2.310 58.319 56.048 -0.066 0.000 1.302 288 H CB 0.366 30.126 29.762 -0.003 0.000 1.373 288 H HN 0.854 nan 8.280 nan 0.000 0.497 289 E N 0.001 120.239 120.200 0.065 0.000 2.209 289 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 289 E C 0.940 177.553 176.600 0.022 0.000 0.993 289 E CA 1.313 57.736 56.400 0.039 0.000 0.819 289 E CB -0.153 29.568 29.700 0.035 0.000 0.745 289 E HN 0.458 nan 8.360 nan 0.000 0.477 290 N N 0.816 119.500 118.700 -0.027 0.000 2.230 290 N HA -0.006 4.734 4.740 -0.000 0.000 0.202 290 N C 1.095 176.524 175.510 -0.135 0.000 1.119 290 N CA 0.795 53.818 53.050 -0.045 0.000 0.851 290 N CB 0.949 39.413 38.487 -0.039 0.000 0.990 290 N HN 0.292 nan 8.380 nan 0.000 0.497 291 S N -0.500 115.013 115.700 -0.312 0.000 2.558 291 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 291 S C 0.489 174.715 174.600 -0.623 0.000 0.975 291 S CA -0.258 57.492 58.200 -0.749 0.000 0.912 291 S CB -0.529 61.862 63.200 -1.348 0.000 0.776 291 S HN 0.053 nan 8.310 nan 0.000 0.526 292 F N 4.192 123.961 119.950 -0.302 0.000 2.666 292 F HA 0.394 4.921 4.527 -0.000 0.000 0.362 292 F C 0.588 176.333 175.800 -0.091 0.000 1.190 292 F CA -0.923 56.972 58.000 -0.175 0.000 1.328 292 F CB -0.972 37.929 39.000 -0.166 0.000 1.682 292 F HN 0.445 nan 8.300 nan 0.000 0.623 293 N N -2.518 116.198 118.700 0.027 0.000 2.571 293 N HA 0.283 5.023 4.740 -0.000 0.000 0.273 293 N C 0.195 175.748 175.510 0.073 0.000 1.340 293 N CA -0.903 52.175 53.050 0.047 0.000 0.789 293 N CB 0.935 39.434 38.487 0.020 0.000 1.514 293 N HN 0.074 nan 8.380 nan 0.000 0.499 294 E N -0.545 119.691 120.200 0.059 0.000 2.208 294 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 294 E C 0.991 177.653 176.600 0.104 0.000 0.988 294 E CA 0.978 57.419 56.400 0.067 0.000 0.828 294 E CB 0.003 29.730 29.700 0.045 0.000 0.763 294 E HN 0.586 nan 8.360 nan 0.000 0.478 295 Q N -0.280 119.578 119.800 0.098 0.000 2.096 295 Q HA -0.106 4.233 4.340 -0.000 0.000 0.197 295 Q C 1.849 177.966 176.000 0.195 0.000 0.964 295 Q CA 0.899 56.785 55.803 0.140 0.000 0.838 295 Q CB -0.077 28.526 28.738 -0.224 0.000 0.906 295 Q HN 0.249 nan 8.270 nan 0.000 0.444 296 F N 1.554 121.499 119.950 -0.010 0.000 2.084 296 F HA -0.237 4.290 4.527 -0.000 0.000 0.296 296 F C 2.575 178.386 175.800 0.019 0.000 1.111 296 F CA 1.957 59.958 58.000 0.001 0.000 1.224 296 F CB -0.354 38.608 39.000 -0.063 0.000 0.991 296 F HN 0.086 nan 8.300 nan 0.000 0.471 297 T N -1.339 113.359 114.554 0.240 0.000 2.821 297 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 297 T C 1.760 176.483 174.700 0.038 0.000 1.046 297 T CA 1.185 63.364 62.100 0.131 0.000 1.139 297 T CB -0.909 68.026 68.868 0.112 0.000 0.871 297 T HN 0.665 nan 8.240 nan 0.000 0.454 298 E N 1.076 121.306 120.200 0.051 0.000 2.058 298 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 298 E C 2.249 178.848 176.600 -0.002 0.000 0.997 298 E CA 1.123 57.536 56.400 0.020 0.000 0.801 298 E CB -0.529 29.189 29.700 0.031 0.000 0.746 298 E HN 0.421 nan 8.360 nan 0.000 0.450 299 L N 1.991 123.208 121.223 -0.010 0.000 2.095 299 L HA -0.064 4.276 4.340 -0.000 0.000 0.204 299 L C 2.027 178.818 176.870 -0.132 0.000 1.080 299 L CA 2.286 57.089 54.840 -0.062 0.000 0.759 299 L CB -0.587 41.472 42.059 -0.000 0.000 0.914 299 L HN 0.151 nan 8.230 nan 0.000 0.439 300 D N -0.817 119.463 120.400 -0.200 0.000 2.133 300 D HA -0.240 4.400 4.640 -0.000 0.000 0.195 300 D C 2.132 178.355 176.300 -0.129 0.000 0.997 300 D CA 1.713 55.573 54.000 -0.233 0.000 0.840 300 D CB -0.098 40.505 40.800 -0.329 0.000 0.947 300 D HN 0.423 nan 8.370 nan 0.000 0.452 301 L N -0.489 120.704 121.223 -0.049 0.000 2.179 301 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 301 L C 2.753 179.575 176.870 -0.080 0.000 1.096 301 L CA 0.487 55.348 54.840 0.035 0.000 0.779 301 L CB -0.301 41.874 42.059 0.192 0.000 0.922 301 L HN 0.003 nan 8.230 nan 0.000 0.443 302 R N -0.483 119.917 120.500 -0.166 0.000 2.083 302 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 302 R C 2.298 178.086 176.300 -0.853 0.000 1.137 302 R CA 1.344 56.974 56.100 -0.782 0.000 0.951 302 R CB -0.251 29.655 30.300 -0.656 0.000 0.851 302 R HN 0.234 nan 8.270 nan 0.000 0.434 303 M N 0.319 119.661 119.600 -0.430 0.000 2.149 303 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 303 M C 2.233 178.380 176.300 -0.253 0.000 1.064 303 M CA 1.245 56.364 55.300 -0.302 0.000 1.102 303 M CB -1.043 31.447 32.600 -0.184 0.000 1.369 303 M HN 0.141 nan 8.290 nan 0.000 0.408 304 L N -0.474 120.617 121.223 -0.218 0.000 2.017 304 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 304 L C 2.277 179.054 176.870 -0.156 0.000 1.073 304 L CA 1.627 56.379 54.840 -0.147 0.000 0.745 304 L CB -0.767 41.236 42.059 -0.093 0.000 0.894 304 L HN 0.084 nan 8.230 nan 0.000 0.432 305 V N -1.250 118.504 119.914 -0.266 0.000 2.599 305 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 305 V C 2.191 178.297 176.094 0.019 0.000 1.046 305 V CA 1.245 63.418 62.300 -0.211 0.000 1.065 305 V CB -0.177 31.340 31.823 -0.511 0.000 0.703 305 V HN 0.417 nan 8.190 nan 0.000 0.464 306 F N -1.030 118.756 119.950 -0.274 0.000 2.206 306 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 306 F C 1.847 177.425 175.800 -0.370 0.000 1.090 306 F CA 1.030 58.842 58.000 -0.314 0.000 1.323 306 F CB 0.268 38.913 39.000 -0.591 0.000 1.028 306 F HN 0.147 nan 8.300 nan 0.000 0.492 307 L N -2.036 119.100 121.223 -0.145 0.000 3.227 307 L HA 0.325 4.665 4.340 -0.000 0.000 0.287 307 L C 1.285 178.073 176.870 -0.138 0.000 1.161 307 L CA 0.525 55.230 54.840 -0.225 0.000 1.048 307 L CB 1.054 42.883 42.059 -0.383 0.000 1.541 307 L HN 0.156 nan 8.230 nan 0.000 0.590 308 G N 0.374 109.116 108.800 -0.097 0.000 2.143 308 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.249 308 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.249 308 G C 0.529 175.399 174.900 -0.049 0.000 0.981 308 G CA 0.072 45.141 45.100 -0.051 0.000 0.665 308 G HN 0.505 nan 8.290 nan 0.000 0.528 309 G N -0.908 107.835 108.800 -0.095 0.000 2.531 309 G HA2 0.968 4.928 3.960 -0.000 0.000 0.281 309 G HA3 0.968 4.928 3.960 -0.000 0.000 0.281 309 G C -0.053 174.801 174.900 -0.077 0.000 1.382 309 G CA 0.287 45.346 45.100 -0.068 0.000 1.045 309 G HN 1.806 nan 8.290 nan 0.000 0.533 310 A N -1.388 121.390 122.820 -0.069 0.000 2.594 310 A HA 0.555 4.875 4.320 -0.000 0.000 0.296 310 A C -0.809 176.705 177.584 -0.116 0.000 1.056 310 A CA -0.647 51.330 52.037 -0.099 0.000 0.693 310 A CB 0.643 19.591 19.000 -0.087 0.000 1.278 310 A HN 0.649 nan 8.150 nan 0.000 0.408 311 L N 1.388 122.491 121.223 -0.200 0.000 2.417 311 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 311 L C 0.666 177.453 176.870 -0.139 0.000 1.158 311 L CA -0.057 54.634 54.840 -0.248 0.000 0.819 311 L CB 0.791 42.420 42.059 -0.716 0.000 1.112 311 L HN 0.806 nan 8.230 nan 0.000 0.458 312 R N 0.098 120.545 120.500 -0.089 0.000 2.778 312 R HA 0.403 4.743 4.340 -0.000 0.000 0.277 312 R C -0.335 176.015 176.300 0.083 0.000 0.977 312 R CA -0.622 55.351 56.100 -0.211 0.000 0.950 312 R CB 2.082 31.826 30.300 -0.927 0.000 1.165 312 R HN 0.701 nan 8.270 nan 0.000 0.474 313 T N -1.341 113.264 114.554 0.085 0.000 2.828 313 T HA 0.112 4.462 4.350 -0.000 0.000 0.290 313 T C 1.174 176.009 174.700 0.224 0.000 1.019 313 T CA -0.615 61.582 62.100 0.162 0.000 1.031 313 T CB 1.166 70.088 68.868 0.091 0.000 1.001 313 T HN 0.615 nan 8.240 nan 0.000 0.531 314 R N 0.351 121.011 120.500 0.267 0.000 2.105 314 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 314 R C 2.184 178.622 176.300 0.230 0.000 1.135 314 R CA 1.855 58.137 56.100 0.303 0.000 0.967 314 R CB -0.319 30.090 30.300 0.182 0.000 0.861 314 R HN 0.822 nan 8.270 nan 0.000 0.442 315 E N -0.007 120.274 120.200 0.135 0.000 2.072 315 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 315 E C 1.755 178.392 176.600 0.061 0.000 0.985 315 E CA 1.415 57.865 56.400 0.083 0.000 0.801 315 E CB -0.024 29.700 29.700 0.041 0.000 0.750 315 E HN 0.216 nan 8.360 nan 0.000 0.452 316 K N -0.552 119.853 120.400 0.009 0.000 2.283 316 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 316 K C 1.495 178.061 176.600 -0.057 0.000 1.048 316 K CA 0.889 57.134 56.287 -0.071 0.000 0.948 316 K CB -0.162 32.237 32.500 -0.168 0.000 0.742 316 K HN 0.198 nan 8.250 nan 0.000 0.458 317 W N 1.411 122.736 121.300 0.041 0.000 2.402 317 W HA -0.138 4.522 4.660 0.000 0.000 0.286 317 W C 1.634 178.169 176.519 0.026 0.000 1.221 317 W CA 0.339 57.705 57.345 0.035 0.000 1.257 317 W CB 0.126 29.608 29.460 0.036 0.000 1.120 317 W HN 0.147 nan 8.180 nan 0.000 0.551 318 D N -0.547 120.005 120.400 0.252 0.000 2.149 318 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 318 D C 2.305 178.674 176.300 0.116 0.000 0.990 318 D CA 1.795 55.886 54.000 0.151 0.000 0.839 318 D CB -0.948 39.913 40.800 0.102 0.000 0.948 318 D HN 0.249 nan 8.370 nan 0.000 0.460 319 G N 0.393 109.247 108.800 0.089 0.000 2.404 319 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.215 319 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.215 319 G C 1.611 176.553 174.900 0.070 0.000 1.174 319 G CA 0.204 45.338 45.100 0.056 0.000 0.780 319 G HN 0.148 nan 8.290 nan 0.000 0.537 320 L N 1.494 122.768 121.223 0.085 0.000 2.017 320 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 320 L C 3.311 180.275 176.870 0.157 0.000 1.073 320 L CA 1.760 56.669 54.840 0.115 0.000 0.745 320 L CB -1.001 41.129 42.059 0.118 0.000 0.894 320 L HN 0.285 nan 8.230 nan 0.000 0.432 321 A N -0.702 122.241 122.820 0.206 0.000 1.892 321 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 321 A C 2.467 180.104 177.584 0.088 0.000 1.188 321 A CA 2.159 54.284 52.037 0.145 0.000 0.631 321 A CB -1.069 18.011 19.000 0.134 0.000 0.822 321 A HN 0.420 nan 8.150 nan 0.000 0.447 322 A N -0.742 122.126 122.820 0.080 0.000 1.972 322 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 322 A C 2.338 179.949 177.584 0.046 0.000 1.169 322 A CA 1.974 54.043 52.037 0.054 0.000 0.635 322 A CB -0.719 18.311 19.000 0.049 0.000 0.810 322 A HN 0.475 nan 8.150 nan 0.000 0.446 323 S N -0.487 115.245 115.700 0.053 0.000 2.481 323 S HA 0.170 4.640 4.470 -0.000 0.000 0.231 323 S C 1.670 176.293 174.600 0.037 0.000 0.996 323 S CA 0.749 58.975 58.200 0.043 0.000 0.942 323 S CB -0.075 63.156 63.200 0.052 0.000 0.768 323 S HN 0.755 nan 8.310 nan 0.000 0.520 324 A N 0.415 123.261 122.820 0.043 0.000 2.423 324 A HA 0.575 4.895 4.320 -0.000 0.000 0.246 324 A C 1.336 178.932 177.584 0.021 0.000 1.278 324 A CA 0.288 52.343 52.037 0.030 0.000 0.903 324 A CB -0.585 18.436 19.000 0.035 0.000 0.997 324 A HN 0.731 nan 8.150 nan 0.000 0.510 325 G N -0.566 108.248 108.800 0.023 0.000 2.198 325 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.257 325 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.257 325 G C -0.145 174.765 174.900 0.016 0.000 1.042 325 G CA 0.645 45.755 45.100 0.017 0.000 0.791 325 G HN 0.534 nan 8.290 nan 0.000 0.502 326 L N -1.351 119.886 121.223 0.024 0.000 2.283 326 L HA 0.917 5.257 4.340 -0.000 0.000 0.259 326 L C 0.372 177.259 176.870 0.029 0.000 1.027 326 L CA -1.500 53.352 54.840 0.021 0.000 0.828 326 L CB 2.234 44.304 42.059 0.018 0.000 1.380 326 L HN 0.403 nan 8.230 nan 0.000 0.425 327 V N -1.233 118.694 119.914 0.021 0.000 2.735 327 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 327 V C -0.437 175.667 176.094 0.017 0.000 1.061 327 V CA -0.758 61.558 62.300 0.026 0.000 0.913 327 V CB 1.931 33.766 31.823 0.020 0.000 1.005 327 V HN 0.396 nan 8.190 nan 0.000 0.428 328 V N 4.042 123.971 119.914 0.026 0.000 2.397 328 V HA 0.175 4.295 4.120 -0.000 0.000 0.262 328 V C 1.371 177.467 176.094 0.003 0.000 1.047 328 V CA 0.633 62.936 62.300 0.005 0.000 1.003 328 V CB 0.088 31.923 31.823 0.020 0.000 1.037 328 V HN 1.152 nan 8.190 nan 0.000 0.480 329 E N 4.003 124.199 120.200 -0.007 0.000 2.028 329 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 329 E C 0.625 177.223 176.600 -0.004 0.000 0.984 329 E CA 1.218 57.616 56.400 -0.003 0.000 0.800 329 E CB 0.436 30.135 29.700 -0.002 0.000 0.758 329 E HN 0.938 nan 8.360 nan 0.000 0.448 330 E N -1.661 118.534 120.200 -0.009 0.000 2.388 330 E HA 0.411 4.761 4.350 -0.000 0.000 0.280 330 E C -1.515 175.076 176.600 -0.015 0.000 1.019 330 E CA -0.851 55.545 56.400 -0.007 0.000 0.806 330 E CB 1.910 31.608 29.700 -0.005 0.000 1.246 330 E HN -0.106 nan 8.360 nan 0.000 0.443 331 V N 1.748 121.657 119.914 -0.009 0.000 2.448 331 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 331 V C -0.340 175.758 176.094 0.007 0.000 1.025 331 V CA -0.723 61.569 62.300 -0.013 0.000 0.859 331 V CB 1.249 33.065 31.823 -0.011 0.000 0.988 331 V HN 0.598 nan 8.190 nan 0.000 0.431 332 R N 3.040 123.549 120.500 0.015 0.000 2.664 332 R HA 0.650 4.990 4.340 -0.000 0.000 0.286 332 R C -0.743 175.577 176.300 0.033 0.000 0.967 332 R CA -0.660 55.456 56.100 0.027 0.000 0.933 332 R CB 2.058 32.381 30.300 0.038 0.000 1.146 332 R HN 0.666 nan 8.270 nan 0.000 0.468 333 Q N 1.826 121.644 119.800 0.030 0.000 2.309 333 Q HA 0.473 4.813 4.340 -0.000 0.000 0.264 333 Q C -1.265 174.756 176.000 0.036 0.000 1.008 333 Q CA -0.922 54.898 55.803 0.029 0.000 0.853 333 Q CB 1.760 30.505 28.738 0.012 0.000 1.314 333 Q HN 0.091 nan 8.270 nan 0.000 0.448 334 L N 3.553 124.806 121.223 0.049 0.000 2.431 334 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 334 L C -2.456 174.445 176.870 0.052 0.000 0.978 334 L CA -2.329 52.547 54.840 0.059 0.000 0.822 334 L CB 1.448 43.566 42.059 0.098 0.000 1.310 334 L HN 0.485 nan 8.230 nan 0.000 0.409 335 P HA 0.180 nan 4.420 nan 0.000 0.284 335 P C -0.294 177.031 177.300 0.043 0.000 1.253 335 P CA -0.407 62.713 63.100 0.033 0.000 0.800 335 P CB 1.270 32.982 31.700 0.019 0.000 0.961 336 S N 3.181 118.913 115.700 0.054 0.000 2.562 336 S HA 0.175 4.645 4.470 -0.000 0.000 0.281 336 S C -1.203 173.400 174.600 0.005 0.000 1.333 336 S CA -0.991 57.227 58.200 0.030 0.000 1.052 336 S CB -0.322 62.904 63.200 0.044 0.000 0.884 336 S HN 0.342 nan 8.310 nan 0.000 0.506 337 P HA 0.158 nan 4.420 nan 0.000 0.245 337 P C 0.688 177.976 177.300 -0.019 0.000 1.206 337 P CA 0.402 63.492 63.100 -0.017 0.000 0.781 337 P CB 0.152 31.836 31.700 -0.026 0.000 0.994 338 T N -1.231 113.306 114.554 -0.028 0.000 3.038 338 T HA 0.277 4.627 4.350 -0.000 0.000 0.244 338 T C 0.775 175.468 174.700 -0.011 0.000 1.016 338 T CA 0.415 62.500 62.100 -0.026 0.000 1.098 338 T CB 0.286 69.123 68.868 -0.052 0.000 0.954 338 T HN -0.038 nan 8.240 nan 0.000 0.469 339 I N 1.948 122.505 120.570 -0.022 0.000 2.865 339 I HA 0.357 4.527 4.170 -0.000 0.000 0.302 339 I C -2.417 173.714 176.117 0.023 0.000 1.140 339 I CA -2.757 58.527 61.300 -0.025 0.000 1.021 339 I CB 2.741 40.673 38.000 -0.113 0.000 1.233 339 I HN -0.154 nan 8.210 nan 0.000 0.427 340 P HA 0.107 nan 4.420 nan 0.000 0.263 340 P C -1.546 175.833 177.300 0.132 0.000 1.601 340 P CA 0.355 63.487 63.100 0.054 0.000 1.161 340 P CB -0.461 31.258 31.700 0.032 0.000 1.730 341 Y N 1.322 121.600 120.300 -0.038 0.000 2.436 341 Y HA 0.245 4.795 4.550 -0.000 0.000 0.327 341 Y C -1.022 174.874 175.900 -0.007 0.000 1.138 341 Y CA -0.847 57.236 58.100 -0.029 0.000 1.042 341 Y CB 1.696 40.120 38.460 -0.060 0.000 1.302 341 Y HN 0.085 nan 8.280 nan 0.000 0.439 342 D N 4.691 124.914 120.400 -0.295 0.000 2.225 342 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 342 D C -0.860 175.372 176.300 -0.113 0.000 1.052 342 D CA 0.037 53.950 54.000 -0.146 0.000 0.909 342 D CB 1.884 42.599 40.800 -0.142 0.000 1.186 342 D HN 0.417 nan 8.370 nan 0.000 0.431 343 L N 0.421 121.664 121.223 0.033 0.000 2.313 343 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 343 L C 0.330 177.206 176.870 0.010 0.000 1.010 343 L CA -0.593 54.273 54.840 0.043 0.000 0.814 343 L CB 1.605 43.708 42.059 0.074 0.000 1.304 343 L HN 0.133 nan 8.230 nan 0.000 0.441 344 S N 1.437 117.112 115.700 -0.041 0.000 2.472 344 S HA 0.609 5.079 4.470 -0.000 0.000 0.303 344 S C -0.990 173.615 174.600 0.008 0.000 1.099 344 S CA -0.511 57.681 58.200 -0.013 0.000 1.077 344 S CB 1.277 64.467 63.200 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348 L C 0.238 177.093 176.870 -0.025 0.000 1.006 348 L CA -0.060 54.751 54.840 -0.049 0.000 0.817 348 L CB 1.838 43.855 42.059 -0.069 0.000 1.272 348 L HN 0.749 nan 8.230 nan 0.000 0.421 349 A N 4.385 127.200 122.820 -0.009 0.000 2.340 349 A HA 0.956 5.276 4.320 -0.000 0.000 0.331 349 A C -2.609 174.975 177.584 0.001 0.000 1.140 349 A CA -1.673 50.364 52.037 -0.001 0.000 0.801 349 A CB 0.809 19.811 19.000 0.004 0.000 1.234 349 A HN 0.444 nan 8.150 nan 0.000 0.469 350 P HA 0.291 nan 4.420 nan 0.000 0.269 350 P C 0.251 177.554 177.300 0.006 0.000 1.209 350 P CA 0.213 63.315 63.100 0.003 0.000 0.776 350 P CB 0.614 32.315 31.700 0.003 0.000 0.876 351 A N 0.000 122.824 122.820 0.007 0.000 2.254 351 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 351 A CA 0.000 52.042 52.037 0.009 0.000 0.836 351 A CB 0.000 19.006 19.000 0.010 0.000 0.831 351 A HN 0.000 nan 8.150 nan 0.000 0.486