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 1jee_1_B DATA FIRST_RESID 2 DATA SEQUENCE PAPHGGILQD LIARDALKKN ELLSEAQSSD ILVWNLTPRQ LCDIELILNG DATA SEQUENCE GFSPLTGFLN ENDYSSVVTD SRLADGTLWT IPITLDVDEA FANQIKPDTR DATA SEQUENCE IALFQDDEIP IAILTVQDVY KPNKTIEAEK VFRGDPEHPA ISYLFNVAGD DATA SEQUENCE YYVGGSLEAI QLPQHYDYPG LRKTPAQLRL EFQSRQWDRV VAFQTRNPMH DATA SEQUENCE RAHRELTVRA AREANAKVLI HPVVGLTKPG DIDHHTRVRV YQEIIKRYPN DATA SEQUENCE GIAFLSLLPL AMRMSGDREA VWHAIIRKNY GASHFIVGRD HAGPGKNSKG DATA SEQUENCE VDFYGPYDAQ ELVESYKHEL DIEVVPFRMV TYLPDEDRYA PIDQIDTTKT DATA SEQUENCE RTLNISGTEL RRRLRVGGEI PEWFSYPEVV KILRESNPPR PKQGFSIVLG DATA SEQUENCE NSLTVSREQL SIALLSTFLQ FGGGRYYKIF EHNNKTELLS LIQDFIGSGS DATA SEQUENCE GLIIPNQWED DKDSVVGKQN VYLLDTSSSA DIQLESADEP ISHIVQKVVL DATA SEQUENCE FLEDNGFFVF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.335 177.300 0.059 0.000 1.155 2 P CA 0.000 63.135 63.100 0.058 0.000 0.800 2 P CB 0.000 31.733 31.700 0.056 0.000 0.726 3 A N 2.407 125.258 122.820 0.051 0.000 2.511 3 A HA 0.522 4.842 4.320 -0.000 0.000 0.242 3 A C -1.957 175.666 177.584 0.065 0.000 1.069 3 A CA -0.628 51.437 52.037 0.046 0.000 0.763 3 A CB -0.762 18.259 19.000 0.034 0.000 1.001 3 A HN 0.400 nan 8.150 nan 0.000 0.498 4 P HA -0.065 nan 4.420 nan 0.000 0.268 4 P C -0.325 177.054 177.300 0.131 0.000 1.208 4 P CA 0.267 63.417 63.100 0.083 0.000 0.777 4 P CB 0.219 31.944 31.700 0.043 0.000 0.875 5 H N 1.095 120.206 119.070 0.069 0.000 3.070 5 H HA 0.230 4.786 4.556 -0.000 0.000 0.313 5 H C 1.714 177.085 175.328 0.071 0.000 0.997 5 H CA 2.311 58.413 56.048 0.090 0.000 1.438 5 H CB -0.610 29.249 29.762 0.163 0.000 1.455 5 H HN 0.791 nan 8.280 nan 0.000 0.575 6 G N 2.460 111.142 108.800 -0.196 0.000 2.195 6 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 6 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 6 G C 1.270 176.130 174.900 -0.066 0.000 0.984 6 G CA 0.745 45.760 45.100 -0.143 0.000 0.633 6 G HN 1.720 nan 8.290 nan 0.000 0.525 7 G N -0.790 107.992 108.800 -0.030 0.000 2.299 7 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.237 7 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.237 7 G C 0.319 175.215 174.900 -0.007 0.000 1.027 7 G CA 0.569 45.660 45.100 -0.014 0.000 0.619 7 G HN 1.431 nan 8.290 nan 0.000 0.513 8 I N 1.437 122.001 120.570 -0.010 0.000 2.418 8 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 8 I C -0.024 176.087 176.117 -0.011 0.000 1.008 8 I CA -1.072 60.220 61.300 -0.013 0.000 1.104 8 I CB 1.833 39.820 38.000 -0.021 0.000 1.264 8 I HN 0.140 nan 8.210 nan 0.000 0.438 9 L N 7.320 128.531 121.223 -0.018 0.000 2.477 9 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 9 L C 0.565 177.411 176.870 -0.040 0.000 1.157 9 L CA 0.551 55.371 54.840 -0.032 0.000 0.889 9 L CB 0.164 42.190 42.059 -0.055 0.000 1.158 9 L HN 0.514 nan 8.230 nan 0.000 0.473 10 Q N 3.358 123.136 119.800 -0.037 0.000 3.170 10 Q HA 0.064 4.404 4.340 -0.000 0.000 0.346 10 Q C -0.519 175.444 176.000 -0.061 0.000 1.333 10 Q CA -0.054 55.722 55.803 -0.044 0.000 0.958 10 Q CB -0.394 28.321 28.738 -0.037 0.000 1.600 10 Q HN 0.594 nan 8.270 nan 0.000 0.482 11 D N 1.242 121.600 120.400 -0.070 0.000 2.441 11 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 11 D C 0.901 177.162 176.300 -0.064 0.000 1.257 11 D CA -0.006 53.946 54.000 -0.080 0.000 1.027 11 D CB 0.128 40.877 40.800 -0.086 0.000 1.084 11 D HN 0.298 nan 8.370 nan 0.000 0.514 12 L N 3.229 124.414 121.223 -0.063 0.000 2.275 12 L HA -0.133 4.206 4.340 -0.000 0.000 0.215 12 L C 2.091 178.932 176.870 -0.049 0.000 1.119 12 L CA 0.184 54.993 54.840 -0.053 0.000 0.790 12 L CB -0.212 41.816 42.059 -0.053 0.000 0.919 12 L HN 0.458 nan 8.230 nan 0.000 0.443 13 I N 0.579 121.115 120.570 -0.056 0.000 2.202 13 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 13 I C 2.852 178.941 176.117 -0.046 0.000 1.091 13 I CA 1.606 62.875 61.300 -0.051 0.000 1.368 13 I CB -1.172 36.795 38.000 -0.055 0.000 1.058 13 I HN 0.203 nan 8.210 nan 0.000 0.410 14 A N 0.806 123.596 122.820 -0.049 0.000 1.845 14 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 14 A C 2.541 180.102 177.584 -0.038 0.000 1.195 14 A CA 1.808 53.819 52.037 -0.044 0.000 0.616 14 A CB -0.793 18.178 19.000 -0.049 0.000 0.832 14 A HN 0.320 nan 8.150 nan 0.000 0.443 15 R N -0.381 120.096 120.500 -0.039 0.000 2.112 15 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 15 R C 0.492 176.775 176.300 -0.028 0.000 1.137 15 R CA 2.131 58.212 56.100 -0.033 0.000 0.944 15 R CB -0.377 29.903 30.300 -0.034 0.000 0.857 15 R HN 0.426 nan 8.270 nan 0.000 0.435 16 D N -0.205 120.178 120.400 -0.029 0.000 2.328 16 D HA 0.122 4.762 4.640 -0.000 0.000 0.221 16 D C 1.275 177.561 176.300 -0.024 0.000 1.072 16 D CA 0.603 54.588 54.000 -0.025 0.000 0.850 16 D CB 0.426 41.211 40.800 -0.024 0.000 0.922 16 D HN 0.340 nan 8.370 nan 0.000 0.516 17 A N 0.891 123.695 122.820 -0.027 0.000 1.894 17 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 17 A C 1.763 179.334 177.584 -0.021 0.000 1.237 17 A CA 1.253 53.274 52.037 -0.026 0.000 0.660 17 A CB -0.658 18.326 19.000 -0.026 0.000 0.835 17 A HN 0.246 nan 8.150 nan 0.000 0.461 18 L N -0.635 120.577 121.223 -0.018 0.000 2.633 18 L HA -0.015 4.325 4.340 -0.000 0.000 0.235 18 L C 1.794 178.657 176.870 -0.012 0.000 1.163 18 L CA 1.594 56.425 54.840 -0.015 0.000 0.859 18 L CB -0.730 41.321 42.059 -0.013 0.000 0.973 18 L HN 0.430 nan 8.230 nan 0.000 0.451 19 K N -1.283 119.108 120.400 -0.014 0.000 2.358 19 K HA -0.014 4.306 4.320 -0.000 0.000 0.197 19 K C 1.696 178.288 176.600 -0.013 0.000 1.025 19 K CA -0.205 56.076 56.287 -0.011 0.000 1.104 19 K CB 0.611 33.105 32.500 -0.009 0.000 0.855 19 K HN -0.071 nan 8.250 nan 0.000 0.531 20 K N 2.368 122.757 120.400 -0.018 0.000 2.000 20 K HA -0.214 4.106 4.320 -0.000 0.000 0.218 20 K C 1.273 177.862 176.600 -0.019 0.000 1.053 20 K CA 2.148 58.421 56.287 -0.022 0.000 0.946 20 K CB -0.325 32.160 32.500 -0.025 0.000 0.723 20 K HN 0.168 nan 8.250 nan 0.000 0.446 21 N N -0.494 118.198 118.700 -0.014 0.000 2.104 21 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 21 N C 1.595 177.102 175.510 -0.004 0.000 1.024 21 N CA 1.518 54.562 53.050 -0.009 0.000 0.853 21 N CB -0.128 38.355 38.487 -0.007 0.000 1.008 21 N HN 0.304 nan 8.380 nan 0.000 0.424 22 E N 1.138 121.336 120.200 -0.002 0.000 2.031 22 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 22 E C 2.047 178.651 176.600 0.006 0.000 0.994 22 E CA 0.725 57.127 56.400 0.003 0.000 0.800 22 E CB -0.354 29.348 29.700 0.003 0.000 0.752 22 E HN 0.298 nan 8.360 nan 0.000 0.447 23 L N 0.306 121.529 121.223 0.001 0.000 2.042 23 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 23 L C 2.491 179.360 176.870 -0.002 0.000 1.076 23 L CA 0.974 55.815 54.840 0.002 0.000 0.749 23 L CB -0.453 41.601 42.059 -0.009 0.000 0.893 23 L HN 0.190 nan 8.230 nan 0.000 0.432 24 L N -0.921 120.294 121.223 -0.013 0.000 2.083 24 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 24 L C 2.850 179.726 176.870 0.010 0.000 1.083 24 L CA 1.341 56.169 54.840 -0.020 0.000 0.752 24 L CB -0.148 41.897 42.059 -0.024 0.000 0.899 24 L HN 0.245 nan 8.230 nan 0.000 0.433 25 S N -0.687 115.023 115.700 0.017 0.000 2.368 25 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 25 S C 1.915 176.544 174.600 0.047 0.000 1.029 25 S CA 1.587 59.806 58.200 0.031 0.000 0.988 25 S CB -0.131 63.083 63.200 0.023 0.000 0.838 25 S HN 0.482 nan 8.310 nan 0.000 0.462 26 E N 0.422 120.649 120.200 0.044 0.000 2.077 26 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 26 E C 2.097 178.754 176.600 0.094 0.000 0.989 26 E CA 1.022 57.458 56.400 0.060 0.000 0.800 26 E CB -0.384 29.346 29.700 0.051 0.000 0.746 26 E HN 0.588 nan 8.360 nan 0.000 0.452 27 A N 0.658 123.535 122.820 0.094 0.000 1.940 27 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 27 A C 1.907 179.664 177.584 0.288 0.000 1.176 27 A CA 1.637 53.770 52.037 0.160 0.000 0.631 27 A CB -0.337 18.668 19.000 0.010 0.000 0.814 27 A HN 0.346 nan 8.150 nan 0.000 0.446 28 Q N 0.249 120.167 119.800 0.197 0.000 2.280 28 Q HA 0.114 4.454 4.340 -0.000 0.000 0.201 28 Q C 0.233 176.305 176.000 0.120 0.000 0.890 28 Q CA 0.194 56.121 55.803 0.207 0.000 0.947 28 Q CB 0.300 29.133 28.738 0.159 0.000 1.081 28 Q HN 0.700 nan 8.270 nan 0.000 0.502 29 S N -0.162 115.598 115.700 0.101 0.000 2.549 29 S HA 0.052 4.522 4.470 -0.000 0.000 0.279 29 S C 1.236 175.870 174.600 0.057 0.000 1.321 29 S CA -0.108 58.132 58.200 0.066 0.000 1.054 29 S CB 1.513 64.748 63.200 0.058 0.000 0.899 29 S HN 0.285 nan 8.310 nan 0.000 0.497 30 S N 1.110 116.833 115.700 0.037 0.000 2.500 30 S HA -0.124 4.346 4.470 -0.000 0.000 0.239 30 S C 0.724 175.338 174.600 0.023 0.000 0.989 30 S CA 1.129 59.343 58.200 0.023 0.000 0.951 30 S CB -0.471 62.738 63.200 0.014 0.000 0.759 30 S HN 0.792 nan 8.310 nan 0.000 0.523 31 D N 0.688 121.106 120.400 0.031 0.000 2.240 31 D HA 0.307 4.947 4.640 -0.000 0.000 0.206 31 D C 0.621 176.944 176.300 0.039 0.000 0.963 31 D CA -0.002 54.016 54.000 0.029 0.000 0.863 31 D CB 0.028 40.843 40.800 0.025 0.000 0.973 31 D HN 0.505 nan 8.370 nan 0.000 0.501 32 I N 1.068 121.673 120.570 0.058 0.000 2.754 32 I HA 0.005 4.175 4.170 -0.000 0.000 0.285 32 I C -0.372 175.801 176.117 0.093 0.000 1.166 32 I CA -0.548 60.801 61.300 0.081 0.000 1.417 32 I CB 0.640 38.707 38.000 0.111 0.000 1.382 32 I HN -0.157 nan 8.210 nan 0.000 0.588 33 L N 7.953 129.245 121.223 0.116 0.000 2.349 33 L HA 0.382 4.722 4.340 -0.000 0.000 0.275 33 L C -0.730 176.301 176.870 0.268 0.000 1.115 33 L CA 0.152 55.093 54.840 0.168 0.000 0.820 33 L CB 1.185 43.320 42.059 0.126 0.000 1.135 33 L HN 0.345 nan 8.230 nan 0.000 0.445 34 V N 5.025 125.099 119.914 0.266 0.000 2.555 34 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 34 V C -0.897 175.303 176.094 0.176 0.000 1.038 34 V CA -0.735 61.679 62.300 0.191 0.000 0.887 34 V CB 1.780 33.523 31.823 -0.134 0.000 0.991 34 V HN 0.838 nan 8.190 nan 0.000 0.434 35 W N 4.946 126.200 121.300 -0.077 0.000 2.538 35 W HA 0.474 5.134 4.660 -0.000 0.000 0.322 35 W C -0.815 175.617 176.519 -0.145 0.000 1.028 35 W CA -0.743 56.381 57.345 -0.368 0.000 1.228 35 W CB 1.786 30.931 29.460 -0.525 0.000 1.356 35 W HN 0.677 nan 8.180 nan 0.000 0.452 36 N N 5.297 123.425 118.700 -0.952 0.000 2.408 36 N HA 0.222 4.962 4.740 -0.000 0.000 0.257 36 N C -0.244 174.806 175.510 -0.767 0.000 1.064 36 N CA -0.121 52.564 53.050 -0.609 0.000 0.952 36 N CB 0.679 38.888 38.487 -0.463 0.000 1.093 36 N HN 0.418 nan 8.380 nan 0.000 0.490 37 L N 2.277 123.366 121.223 -0.223 0.000 2.540 37 L HA 0.055 4.395 4.340 -0.000 0.000 0.276 37 L C 1.307 178.178 176.870 0.001 0.000 1.212 37 L CA -0.142 54.720 54.840 0.037 0.000 0.893 37 L CB -0.190 41.956 42.059 0.145 0.000 1.138 37 L HN 0.610 nan 8.230 nan 0.000 0.491 38 T N 0.052 114.676 114.554 0.118 0.000 2.828 38 T HA 0.217 4.567 4.350 -0.000 0.000 0.290 38 T C -1.759 173.018 174.700 0.129 0.000 1.019 38 T CA -1.656 60.508 62.100 0.107 0.000 1.031 38 T CB 1.280 70.264 68.868 0.194 0.000 1.001 38 T HN 0.341 nan 8.240 nan 0.000 0.531 39 P HA -0.101 nan 4.420 nan 0.000 0.215 39 P C 1.720 179.108 177.300 0.147 0.000 1.157 39 P CA 1.099 64.276 63.100 0.129 0.000 0.874 39 P CB 0.034 31.813 31.700 0.132 0.000 0.790 40 R N -0.195 120.406 120.500 0.168 0.000 2.096 40 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 40 R C 2.299 178.701 176.300 0.171 0.000 1.127 40 R CA 1.491 57.665 56.100 0.123 0.000 0.968 40 R CB -0.402 29.895 30.300 -0.004 0.000 0.861 40 R HN 0.239 nan 8.270 nan 0.000 0.440 41 Q N 0.102 120.020 119.800 0.196 0.000 2.170 41 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 41 Q C 2.165 178.315 176.000 0.250 0.000 0.976 41 Q CA 1.229 57.174 55.803 0.237 0.000 0.858 41 Q CB -0.016 28.843 28.738 0.201 0.000 0.907 41 Q HN 0.393 nan 8.270 nan 0.000 0.433 42 L N -0.377 120.954 121.223 0.181 0.000 2.083 42 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 42 L C 2.361 179.311 176.870 0.134 0.000 1.083 42 L CA 0.708 55.632 54.840 0.139 0.000 0.752 42 L CB -0.301 41.814 42.059 0.093 0.000 0.899 42 L HN 0.424 nan 8.230 nan 0.000 0.433 43 C N -0.346 119.042 119.300 0.145 0.000 2.453 43 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 43 C C 2.402 177.455 174.990 0.106 0.000 1.262 43 C CA 0.479 59.568 59.018 0.118 0.000 1.718 43 C CB -0.667 27.148 27.740 0.125 0.000 2.031 43 C HN 0.547 nan 8.230 nan 0.000 0.480 44 D N 0.679 121.211 120.400 0.219 0.000 2.084 44 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 44 D C 1.834 178.200 176.300 0.109 0.000 0.990 44 D CA 0.960 55.140 54.000 0.300 0.000 0.826 44 D CB -0.603 40.518 40.800 0.535 0.000 0.971 44 D HN 0.350 nan 8.370 nan 0.000 0.453 45 I N 1.220 121.905 120.570 0.191 0.000 2.248 45 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 45 I C 2.062 178.162 176.117 -0.029 0.000 1.107 45 I CA 1.508 62.864 61.300 0.094 0.000 1.373 45 I CB -0.143 37.994 38.000 0.228 0.000 1.055 45 I HN 0.017 nan 8.210 nan 0.000 0.418 46 E N -0.342 119.842 120.200 -0.026 0.000 2.152 46 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 46 E C 2.049 178.549 176.600 -0.166 0.000 0.983 46 E CA 0.759 57.123 56.400 -0.061 0.000 0.818 46 E CB -0.028 29.676 29.700 0.006 0.000 0.758 46 E HN 0.416 nan 8.360 nan 0.000 0.467 47 L N 0.830 121.851 121.223 -0.337 0.000 2.313 47 L HA -0.004 4.336 4.340 -0.000 0.000 0.214 47 L C 2.080 178.624 176.870 -0.543 0.000 1.119 47 L CA 0.866 55.333 54.840 -0.622 0.000 0.809 47 L CB -0.353 40.865 42.059 -1.401 0.000 0.933 47 L HN 0.337 nan 8.230 nan 0.000 0.449 48 I N -0.684 119.681 120.570 -0.342 0.000 2.339 48 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 48 I C 2.306 178.346 176.117 -0.127 0.000 1.096 48 I CA 0.755 61.968 61.300 -0.145 0.000 1.408 48 I CB -0.079 37.820 38.000 -0.168 0.000 1.092 48 I HN 0.133 nan 8.210 nan 0.000 0.423 49 L N 1.464 122.611 121.223 -0.127 0.000 2.201 49 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 49 L C 1.905 178.715 176.870 -0.099 0.000 1.105 49 L CA 1.148 55.930 54.840 -0.096 0.000 0.775 49 L CB -0.822 41.192 42.059 -0.074 0.000 0.913 49 L HN 0.476 nan 8.230 nan 0.000 0.440 50 N N -0.166 118.460 118.700 -0.124 0.000 2.336 50 N HA 0.043 4.783 4.740 -0.000 0.000 0.189 50 N C 1.234 176.639 175.510 -0.174 0.000 1.113 50 N CA 0.822 53.789 53.050 -0.138 0.000 0.858 50 N CB 0.558 38.963 38.487 -0.137 0.000 0.970 50 N HN 0.224 nan 8.380 nan 0.000 0.471 51 G N -1.391 107.321 108.800 -0.146 0.000 2.194 51 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 51 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 51 G C 1.095 175.923 174.900 -0.121 0.000 0.987 51 G CA 0.177 45.203 45.100 -0.123 0.000 0.635 51 G HN 0.644 nan 8.290 nan 0.000 0.520 52 G N 0.001 108.679 108.800 -0.203 0.000 2.462 52 G HA2 0.038 3.998 3.960 -0.000 0.000 0.220 52 G HA3 0.038 3.998 3.960 -0.000 0.000 0.220 52 G C 1.065 176.152 174.900 0.313 0.000 1.121 52 G CA 1.488 46.517 45.100 -0.119 0.000 0.758 52 G HN 0.468 nan 8.290 nan 0.000 0.559 53 F N 1.740 121.780 119.950 0.151 0.000 2.684 53 F HA 0.391 4.918 4.527 -0.000 0.000 0.298 53 F C 1.074 176.976 175.800 0.170 0.000 1.120 53 F CA -1.636 56.573 58.000 0.348 0.000 1.332 53 F CB -0.444 38.743 39.000 0.310 0.000 0.986 53 F HN -0.143 nan 8.300 nan 0.000 0.524 54 S N 3.637 119.510 115.700 0.287 0.000 2.558 54 S HA -0.002 4.468 4.470 -0.000 0.000 0.291 54 S C -1.231 173.512 174.600 0.238 0.000 1.306 54 S CA -0.458 57.836 58.200 0.156 0.000 1.056 54 S CB 0.475 63.744 63.200 0.116 0.000 0.836 54 S HN 0.173 nan 8.310 nan 0.000 0.504 55 P HA 0.111 nan 4.420 nan 0.000 0.253 55 P C -0.249 176.973 177.300 -0.129 0.000 1.260 55 P CA -0.051 63.022 63.100 -0.045 0.000 0.800 55 P CB 0.045 31.704 31.700 -0.067 0.000 1.162 56 L N 1.321 122.412 121.223 -0.220 0.000 2.506 56 L HA 0.049 4.389 4.340 -0.000 0.000 0.281 56 L C 1.649 178.448 176.870 -0.117 0.000 1.228 56 L CA 1.573 56.277 54.840 -0.226 0.000 0.850 56 L CB -0.249 41.648 42.059 -0.269 0.000 1.110 56 L HN 0.050 nan 8.230 nan 0.000 0.496 57 T N -1.822 112.658 114.554 -0.124 0.000 3.332 57 T HA 0.640 4.990 4.350 -0.000 0.000 0.304 57 T C 0.208 174.840 174.700 -0.113 0.000 0.971 57 T CA 0.094 62.135 62.100 -0.098 0.000 0.954 57 T CB -0.068 68.758 68.868 -0.070 0.000 1.175 57 T HN 0.891 nan 8.240 nan 0.000 0.519 58 G N 0.609 109.309 108.800 -0.168 0.000 2.340 58 G HA2 0.485 4.445 3.960 -0.000 0.000 0.299 58 G HA3 0.485 4.445 3.960 -0.000 0.000 0.299 58 G C -1.963 172.767 174.900 -0.284 0.000 1.291 58 G CA -1.030 43.951 45.100 -0.199 0.000 0.841 58 G HN 0.145 nan 8.290 nan 0.000 0.500 59 F N 0.979 120.947 119.950 0.029 0.000 2.396 59 F HA 0.477 5.004 4.527 -0.000 0.000 0.343 59 F C 1.273 177.088 175.800 0.025 0.000 1.104 59 F CA -0.613 57.400 58.000 0.021 0.000 1.161 59 F CB 1.263 40.262 39.000 -0.002 0.000 1.146 59 F HN 0.135 nan 8.300 nan 0.000 0.522 60 L N 4.563 125.899 121.223 0.188 0.000 2.601 60 L HA -0.064 4.276 4.340 -0.000 0.000 0.277 60 L C 0.714 177.740 176.870 0.259 0.000 1.219 60 L CA 0.122 55.060 54.840 0.164 0.000 0.915 60 L CB -0.366 41.802 42.059 0.181 0.000 1.160 60 L HN 0.748 nan 8.230 nan 0.000 0.494 61 N N 2.290 121.093 118.700 0.173 0.000 2.347 61 N HA 0.001 4.741 4.740 -0.000 0.000 0.253 61 N C 0.593 176.086 175.510 -0.030 0.000 1.274 61 N CA -0.799 52.339 53.050 0.146 0.000 0.941 61 N CB 1.077 39.594 38.487 0.050 0.000 1.200 61 N HN 0.641 nan 8.380 nan 0.000 0.514 62 E N 0.208 120.077 120.200 -0.551 0.000 2.118 62 E HA -0.318 4.032 4.350 -0.000 0.000 0.195 62 E C 1.622 178.091 176.600 -0.218 0.000 0.992 62 E CA 1.301 57.187 56.400 -0.857 0.000 0.804 62 E CB -0.135 28.928 29.700 -1.063 0.000 0.741 62 E HN 0.691 nan 8.360 nan 0.000 0.458 63 N N -0.174 118.438 118.700 -0.147 0.000 2.084 63 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 63 N C 1.477 176.963 175.510 -0.040 0.000 1.030 63 N CA 1.454 54.458 53.050 -0.076 0.000 0.849 63 N CB 0.001 38.452 38.487 -0.061 0.000 1.012 63 N HN 0.161 nan 8.380 nan 0.000 0.423 64 D N -0.401 119.991 120.400 -0.013 0.000 2.149 64 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 64 D C 1.679 177.997 176.300 0.031 0.000 0.972 64 D CA 0.559 54.556 54.000 -0.006 0.000 0.835 64 D CB -0.312 40.476 40.800 -0.020 0.000 0.966 64 D HN 0.377 nan 8.370 nan 0.000 0.476 65 Y N 2.222 122.518 120.300 -0.005 0.000 2.128 65 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 65 Y C 2.411 178.338 175.900 0.044 0.000 1.154 65 Y CA 2.382 60.523 58.100 0.068 0.000 1.149 65 Y CB -0.554 38.039 38.460 0.222 0.000 0.976 65 Y HN -0.033 nan 8.280 nan 0.000 0.505 66 S N -1.728 113.801 115.700 -0.285 0.000 2.453 66 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 66 S C 2.206 176.664 174.600 -0.235 0.000 1.005 66 S CA 0.966 58.951 58.200 -0.359 0.000 0.949 66 S CB -0.757 62.366 63.200 -0.128 0.000 0.774 66 S HN 0.437 nan 8.310 nan 0.000 0.510 67 S N 0.653 116.265 115.700 -0.147 0.000 2.406 67 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 67 S C 1.738 176.281 174.600 -0.096 0.000 1.020 67 S CA 0.950 59.095 58.200 -0.092 0.000 0.965 67 S CB -0.437 62.730 63.200 -0.054 0.000 0.798 67 S HN 0.435 nan 8.310 nan 0.000 0.488 68 V N 1.140 120.984 119.914 -0.117 0.000 2.453 68 V HA -0.064 4.056 4.120 -0.000 0.000 0.247 68 V C 2.336 178.329 176.094 -0.168 0.000 1.048 68 V CA 1.342 63.593 62.300 -0.083 0.000 1.049 68 V CB -0.461 31.360 31.823 -0.004 0.000 0.672 68 V HN 0.350 nan 8.190 nan 0.000 0.457 69 V N 0.924 120.660 119.914 -0.297 0.000 2.261 69 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 69 V C 2.682 178.662 176.094 -0.189 0.000 1.047 69 V CA 2.694 64.809 62.300 -0.308 0.000 1.015 69 V CB -0.947 30.613 31.823 -0.438 0.000 0.642 69 V HN 0.797 nan 8.190 nan 0.000 0.446 70 T N -3.902 110.559 114.554 -0.154 0.000 3.057 70 T HA 0.009 4.359 4.350 -0.000 0.000 0.254 70 T C 1.040 175.709 174.700 -0.051 0.000 1.094 70 T CA 0.888 62.935 62.100 -0.089 0.000 1.088 70 T CB 0.055 68.879 68.868 -0.073 0.000 0.934 70 T HN 0.400 nan 8.240 nan 0.000 0.497 71 D N 0.150 120.520 120.400 -0.049 0.000 2.500 71 D HA 0.277 4.917 4.640 -0.000 0.000 0.218 71 D C 0.481 176.785 176.300 0.007 0.000 1.140 71 D CA 0.050 54.044 54.000 -0.010 0.000 0.830 71 D CB 0.501 41.295 40.800 -0.010 0.000 1.055 71 D HN 0.216 nan 8.370 nan 0.000 0.512 72 S N 0.401 116.088 115.700 -0.022 0.000 3.521 72 S HA -0.223 4.247 4.470 -0.000 0.000 0.328 72 S C 0.211 174.795 174.600 -0.026 0.000 1.165 72 S CA 0.881 59.060 58.200 -0.035 0.000 0.941 72 S CB -0.709 62.495 63.200 0.006 0.000 0.951 72 S HN 0.375 nan 8.310 nan 0.000 0.539 73 R N -0.825 119.683 120.500 0.014 0.000 2.707 73 R HA 0.583 4.923 4.340 -0.000 0.000 0.272 73 R C -0.284 176.043 176.300 0.044 0.000 1.011 73 R CA -0.990 55.139 56.100 0.047 0.000 0.893 73 R CB 1.029 31.343 30.300 0.025 0.000 1.233 73 R HN 0.113 nan 8.270 nan 0.000 0.464 74 L N 0.968 122.220 121.223 0.049 0.000 2.476 74 L HA 0.143 4.483 4.340 -0.000 0.000 0.255 74 L C 1.745 178.602 176.870 -0.021 0.000 1.218 74 L CA 0.251 55.083 54.840 -0.013 0.000 0.819 74 L CB 0.512 42.536 42.059 -0.059 0.000 1.119 74 L HN 0.912 nan 8.230 nan 0.000 0.485 75 A N 0.831 123.630 122.820 -0.035 0.000 1.940 75 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 75 A C 1.536 179.105 177.584 -0.026 0.000 1.176 75 A CA 1.897 53.915 52.037 -0.031 0.000 0.631 75 A CB -0.668 18.311 19.000 -0.035 0.000 0.814 75 A HN 0.930 nan 8.150 nan 0.000 0.446 76 D N -2.284 118.097 120.400 -0.030 0.000 2.336 76 D HA 0.285 4.925 4.640 -0.000 0.000 0.229 76 D C 1.145 177.434 176.300 -0.019 0.000 1.061 76 D CA 1.059 55.042 54.000 -0.027 0.000 0.875 76 D CB -0.485 40.293 40.800 -0.037 0.000 0.904 76 D HN 0.791 nan 8.370 nan 0.000 0.525 77 G N -0.642 108.152 108.800 -0.010 0.000 2.234 77 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 77 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 77 G C 0.502 175.409 174.900 0.011 0.000 0.997 77 G CA 0.158 45.260 45.100 0.003 0.000 0.623 77 G HN 0.453 nan 8.290 nan 0.000 0.514 78 T N 2.383 116.939 114.554 0.003 0.000 2.871 78 T HA 0.324 4.674 4.350 -0.000 0.000 0.296 78 T C 0.569 175.344 174.700 0.124 0.000 0.998 78 T CA 0.235 62.348 62.100 0.021 0.000 1.162 78 T CB 1.217 70.079 68.868 -0.010 0.000 0.947 78 T HN 0.756 nan 8.240 nan 0.000 0.536 79 L N 5.741 127.054 121.223 0.151 0.000 2.615 79 L HA 0.210 4.550 4.340 -0.000 0.000 0.271 79 L C -0.664 176.371 176.870 0.274 0.000 1.183 79 L CA 0.384 55.288 54.840 0.106 0.000 0.933 79 L CB -0.410 41.651 42.059 0.003 0.000 1.199 79 L HN 0.725 nan 8.230 nan 0.000 0.487 80 W N 5.796 127.040 121.300 -0.093 0.000 3.423 80 W HA 0.154 4.814 4.660 -0.000 0.000 0.330 80 W C 0.092 176.508 176.519 -0.170 0.000 1.102 80 W CA 0.068 57.354 57.345 -0.098 0.000 1.261 80 W CB 1.895 31.321 29.460 -0.057 0.000 1.283 80 W HN 0.690 nan 8.180 nan 0.000 0.447 81 T N 1.321 115.570 114.554 -0.508 0.000 3.044 81 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 81 T C 0.482 174.915 174.700 -0.446 0.000 1.081 81 T CA 0.362 62.239 62.100 -0.373 0.000 1.040 81 T CB 0.575 69.274 68.868 -0.281 0.000 0.962 81 T HN 0.131 nan 8.240 nan 0.000 0.506 82 I N 3.727 123.842 120.570 -0.758 0.000 2.389 82 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 82 I C -2.662 173.258 176.117 -0.327 0.000 0.999 82 I CA -3.434 57.438 61.300 -0.714 0.000 1.129 82 I CB 1.667 38.733 38.000 -1.556 0.000 1.288 82 I HN -0.026 nan 8.210 nan 0.000 0.444 83 P HA 0.238 nan 4.420 nan 0.000 0.276 83 P C -0.792 176.557 177.300 0.081 0.000 1.243 83 P CA -0.193 62.968 63.100 0.103 0.000 0.768 83 P CB 1.159 33.004 31.700 0.242 0.000 0.856 84 I N 4.434 125.085 120.570 0.134 0.000 2.330 84 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 84 I C 0.936 177.183 176.117 0.216 0.000 1.025 84 I CA -0.216 61.190 61.300 0.177 0.000 1.197 84 I CB 0.711 38.843 38.000 0.220 0.000 1.358 84 I HN 0.374 nan 8.210 nan 0.000 0.467 85 T N 3.409 118.000 114.554 0.062 0.000 2.916 85 T HA 0.648 4.998 4.350 -0.000 0.000 0.292 85 T C -0.626 173.837 174.700 -0.394 0.000 1.055 85 T CA -0.837 61.148 62.100 -0.190 0.000 1.009 85 T CB 2.437 70.723 68.868 -0.970 0.000 1.118 85 T HN 0.242 nan 8.240 nan 0.000 0.497 86 L N 3.227 124.066 121.223 -0.641 0.000 2.272 86 L HA 0.387 4.727 4.340 -0.000 0.000 0.284 86 L C -0.588 175.949 176.870 -0.554 0.000 1.045 86 L CA -0.463 53.831 54.840 -0.909 0.000 0.842 86 L CB 0.037 41.404 42.059 -1.154 0.000 1.224 86 L HN 0.754 nan 8.230 nan 0.000 0.430 87 D N 5.218 125.386 120.400 -0.387 0.000 2.277 87 D HA 0.389 5.029 4.640 -0.000 0.000 0.249 87 D C -0.008 176.164 176.300 -0.213 0.000 1.134 87 D CA -0.314 53.617 54.000 -0.116 0.000 0.863 87 D CB 1.838 42.677 40.800 0.066 0.000 1.143 87 D HN 0.334 nan 8.370 nan 0.000 0.458 88 V N -0.877 118.916 119.914 -0.202 0.000 3.158 88 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 88 V C -0.675 175.478 176.094 0.098 0.000 1.181 88 V CA -1.171 60.947 62.300 -0.304 0.000 1.054 88 V CB 1.795 33.226 31.823 -0.654 0.000 1.085 88 V HN 0.618 nan 8.190 nan 0.000 0.446 89 D N -0.812 119.704 120.400 0.194 0.000 2.340 89 D HA 0.233 4.873 4.640 -0.000 0.000 0.251 89 D C 0.830 177.162 176.300 0.054 0.000 1.080 89 D CA -0.143 53.990 54.000 0.222 0.000 0.971 89 D CB 1.376 42.308 40.800 0.219 0.000 1.137 89 D HN 0.850 nan 8.370 nan 0.000 0.475 90 E N 0.426 120.592 120.200 -0.056 0.000 2.097 90 E HA -0.310 4.040 4.350 -0.000 0.000 0.196 90 E C 1.886 178.346 176.600 -0.235 0.000 1.000 90 E CA 1.606 57.742 56.400 -0.441 0.000 0.804 90 E CB -0.247 29.346 29.700 -0.178 0.000 0.740 90 E HN 0.572 nan 8.360 nan 0.000 0.454 91 A N 0.610 123.405 122.820 -0.043 0.000 1.873 91 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 91 A C 2.054 179.660 177.584 0.035 0.000 1.193 91 A CA 1.754 53.797 52.037 0.011 0.000 0.629 91 A CB -1.067 17.981 19.000 0.080 0.000 0.826 91 A HN 0.521 nan 8.150 nan 0.000 0.447 92 F N 0.599 120.541 119.950 -0.013 0.000 2.146 92 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 92 F C 2.587 178.331 175.800 -0.092 0.000 1.096 92 F CA 0.939 58.948 58.000 0.014 0.000 1.275 92 F CB -0.506 38.587 39.000 0.155 0.000 1.008 92 F HN 0.256 nan 8.300 nan 0.000 0.480 93 A N 0.359 123.098 122.820 -0.135 0.000 1.948 93 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 93 A C 1.951 179.352 177.584 -0.306 0.000 1.177 93 A CA 2.308 54.177 52.037 -0.280 0.000 0.636 93 A CB -1.325 17.357 19.000 -0.530 0.000 0.815 93 A HN 0.634 nan 8.150 nan 0.000 0.449 94 N N -0.650 117.877 118.700 -0.287 0.000 2.512 94 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 94 N C 1.336 176.724 175.510 -0.202 0.000 1.073 94 N CA 0.751 53.672 53.050 -0.215 0.000 0.911 94 N CB -0.059 38.326 38.487 -0.170 0.000 0.964 94 N HN 0.666 nan 8.380 nan 0.000 0.447 95 Q N 0.525 120.151 119.800 -0.289 0.000 2.360 95 Q HA 0.176 4.516 4.340 -0.000 0.000 0.202 95 Q C 0.108 175.939 176.000 -0.282 0.000 0.915 95 Q CA 0.264 55.900 55.803 -0.278 0.000 0.943 95 Q CB 0.367 28.902 28.738 -0.339 0.000 1.064 95 Q HN 0.499 nan 8.270 nan 0.000 0.511 96 I N -1.616 118.785 120.570 -0.282 0.000 2.689 96 I HA 0.574 4.744 4.170 -0.000 0.000 0.299 96 I C -0.759 175.290 176.117 -0.112 0.000 1.059 96 I CA -1.293 59.886 61.300 -0.201 0.000 1.055 96 I CB 2.001 39.860 38.000 -0.235 0.000 1.243 96 I HN -0.155 nan 8.210 nan 0.000 0.425 97 K N 3.186 123.546 120.400 -0.067 0.000 2.439 97 K HA 0.758 5.078 4.320 -0.000 0.000 0.260 97 K C -3.205 173.389 176.600 -0.010 0.000 1.032 97 K CA -1.960 54.307 56.287 -0.032 0.000 0.882 97 K CB 1.560 34.042 32.500 -0.029 0.000 1.420 97 K HN 0.225 nan 8.250 nan 0.000 0.455 98 P HA 0.055 nan 4.420 nan 0.000 0.270 98 P C -0.750 176.557 177.300 0.012 0.000 1.223 98 P CA 0.470 63.580 63.100 0.016 0.000 0.785 98 P CB 0.250 31.961 31.700 0.018 0.000 0.923 99 D N -2.615 117.796 120.400 0.019 0.000 2.495 99 D HA -0.127 4.513 4.640 -0.000 0.000 0.175 99 D C -0.197 176.115 176.300 0.020 0.000 1.040 99 D CA 1.444 55.455 54.000 0.018 0.000 1.049 99 D CB -2.052 38.755 40.800 0.011 0.000 1.105 99 D HN 0.366 nan 8.370 nan 0.000 0.457 100 T N 1.506 116.070 114.554 0.016 0.000 2.926 100 T HA 0.313 4.663 4.350 -0.000 0.000 0.307 100 T C 0.740 175.464 174.700 0.039 0.000 1.059 100 T CA 0.100 62.210 62.100 0.017 0.000 1.122 100 T CB 1.017 69.883 68.868 -0.004 0.000 0.972 100 T HN 0.061 nan 8.240 nan 0.000 0.545 101 R N 2.004 122.534 120.500 0.050 0.000 2.387 101 R HA 0.571 4.911 4.340 -0.000 0.000 0.314 101 R C -0.475 175.889 176.300 0.107 0.000 0.958 101 R CA -0.504 55.641 56.100 0.075 0.000 0.846 101 R CB 1.158 31.498 30.300 0.066 0.000 1.147 101 R HN 0.555 nan 8.270 nan 0.000 0.447 102 I N 1.641 122.299 120.570 0.146 0.000 2.493 102 I HA 0.442 4.612 4.170 -0.000 0.000 0.298 102 I C -0.001 176.257 176.117 0.234 0.000 0.998 102 I CA -1.040 60.390 61.300 0.217 0.000 1.137 102 I CB 2.128 40.304 38.000 0.293 0.000 1.310 102 I HN 0.586 nan 8.210 nan 0.000 0.445 103 A N 7.179 130.172 122.820 0.288 0.000 2.260 103 A HA 0.678 4.998 4.320 -0.000 0.000 0.308 103 A C -0.566 177.272 177.584 0.423 0.000 1.254 103 A CA -0.437 51.801 52.037 0.335 0.000 0.874 103 A CB 0.264 19.545 19.000 0.468 0.000 1.153 103 A HN 0.664 nan 8.150 nan 0.000 0.527 104 L N 3.260 124.669 121.223 0.309 0.000 2.265 104 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 104 L C -0.974 176.035 176.870 0.231 0.000 1.033 104 L CA -0.221 54.812 54.840 0.322 0.000 0.814 104 L CB 0.490 42.711 42.059 0.270 0.000 1.203 104 L HN 0.603 nan 8.230 nan 0.000 0.423 105 F N 1.427 121.399 119.950 0.037 0.000 2.497 105 F HA 0.455 4.982 4.527 -0.000 0.000 0.331 105 F C 0.390 176.167 175.800 -0.039 0.000 1.060 105 F CA -0.560 57.434 58.000 -0.010 0.000 0.989 105 F CB 1.531 40.509 39.000 -0.037 0.000 1.245 105 F HN 0.383 nan 8.300 nan 0.000 0.486 106 Q N 1.273 121.151 119.800 0.131 0.000 2.325 106 Q HA 0.269 4.609 4.340 -0.000 0.000 0.270 106 Q C -1.244 174.795 176.000 0.065 0.000 1.020 106 Q CA -0.499 55.333 55.803 0.048 0.000 0.785 106 Q CB 1.063 29.791 28.738 -0.018 0.000 1.259 106 Q HN 0.728 nan 8.270 nan 0.000 0.452 107 D N 3.183 123.598 120.400 0.024 0.000 2.772 107 D HA -0.192 4.447 4.640 -0.000 0.000 0.233 107 D C -0.816 175.500 176.300 0.027 0.000 1.143 107 D CA 1.402 55.411 54.000 0.014 0.000 0.700 107 D CB -0.816 40.001 40.800 0.028 0.000 1.076 107 D HN 0.876 nan 8.370 nan 0.000 0.430 108 D N -0.535 119.879 120.400 0.024 0.000 2.706 108 D HA -0.247 4.393 4.640 -0.000 0.000 0.230 108 D C 1.091 177.435 176.300 0.073 0.000 1.184 108 D CA 1.781 55.769 54.000 -0.019 0.000 0.628 108 D CB -0.410 40.322 40.800 -0.115 0.000 1.019 108 D HN 0.808 nan 8.370 nan 0.000 0.415 109 E N -1.169 119.194 120.200 0.272 0.000 2.586 109 E HA 0.083 4.433 4.350 -0.000 0.000 0.225 109 E C 0.253 177.020 176.600 0.278 0.000 1.064 109 E CA -0.233 56.322 56.400 0.259 0.000 1.695 109 E CB 0.506 30.274 29.700 0.114 0.000 2.917 109 E HN 0.161 nan 8.360 nan 0.000 1.096 110 I N 5.227 125.881 120.570 0.140 0.000 2.304 110 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 110 I C -2.341 173.556 176.117 -0.366 0.000 1.018 110 I CA -2.222 59.039 61.300 -0.065 0.000 1.260 110 I CB 1.373 39.335 38.000 -0.063 0.000 1.390 110 I HN -0.010 nan 8.210 nan 0.000 0.475 111 P HA 0.119 nan 4.420 nan 0.000 0.276 111 P C 0.293 177.314 177.300 -0.465 0.000 1.253 111 P CA -0.075 62.358 63.100 -1.111 0.000 0.766 111 P CB 1.664 32.759 31.700 -1.008 0.000 0.845 112 I N 2.068 122.443 120.570 -0.324 0.000 2.729 112 I HA 0.227 4.397 4.170 -0.000 0.000 0.256 112 I C 1.282 177.347 176.117 -0.087 0.000 1.115 112 I CA 0.595 61.809 61.300 -0.144 0.000 1.446 112 I CB -0.988 36.980 38.000 -0.054 0.000 1.176 112 I HN 0.364 nan 8.210 nan 0.000 0.446 113 A N 0.421 123.215 122.820 -0.044 0.000 2.564 113 A HA 0.657 4.977 4.320 -0.000 0.000 0.291 113 A C -1.452 176.164 177.584 0.053 0.000 1.102 113 A CA -0.426 51.614 52.037 0.005 0.000 0.660 113 A CB 1.369 20.391 19.000 0.037 0.000 1.283 113 A HN -0.037 nan 8.150 nan 0.000 0.430 114 I N 1.799 122.404 120.570 0.059 0.000 2.362 114 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 114 I C -0.690 175.487 176.117 0.100 0.000 0.994 114 I CA -0.398 60.955 61.300 0.089 0.000 1.158 114 I CB 1.351 39.391 38.000 0.066 0.000 1.315 114 I HN 0.586 nan 8.210 nan 0.000 0.451 115 L N 6.829 128.134 121.223 0.136 0.000 2.272 115 L HA 0.473 4.813 4.340 -0.000 0.000 0.289 115 L C -0.349 176.590 176.870 0.115 0.000 1.032 115 L CA 0.048 54.975 54.840 0.144 0.000 0.810 115 L CB 1.522 43.702 42.059 0.201 0.000 1.205 115 L HN 0.541 nan 8.230 nan 0.000 0.422 116 T N 4.849 119.457 114.554 0.089 0.000 2.733 116 T HA 0.311 4.661 4.350 -0.000 0.000 0.294 116 T C 0.246 174.991 174.700 0.073 0.000 0.956 116 T CA -0.300 61.842 62.100 0.070 0.000 0.987 116 T CB 1.046 69.944 68.868 0.049 0.000 0.920 116 T HN 0.422 nan 8.240 nan 0.000 0.470 117 V N 4.990 124.945 119.914 0.069 0.000 2.599 117 V HA 0.034 4.154 4.120 -0.000 0.000 0.300 117 V C 1.152 177.281 176.094 0.059 0.000 1.034 117 V CA 0.436 62.776 62.300 0.068 0.000 1.115 117 V CB 0.853 32.706 31.823 0.049 0.000 0.934 117 V HN 0.929 nan 8.190 nan 0.000 0.485 118 Q N 1.772 121.615 119.800 0.072 0.000 2.442 118 Q HA 0.173 4.513 4.340 -0.000 0.000 0.228 118 Q C -0.136 175.904 176.000 0.067 0.000 0.902 118 Q CA 0.555 56.394 55.803 0.060 0.000 0.933 118 Q CB 0.788 29.562 28.738 0.060 0.000 1.071 118 Q HN 1.034 nan 8.270 nan 0.000 0.562 119 D N -1.713 118.750 120.400 0.105 0.000 2.694 119 D HA 0.233 4.873 4.640 -0.000 0.000 0.260 119 D C -1.249 175.172 176.300 0.202 0.000 1.250 119 D CA -0.660 53.419 54.000 0.132 0.000 0.763 119 D CB 1.244 42.114 40.800 0.116 0.000 1.311 119 D HN -0.170 nan 8.370 nan 0.000 0.420 120 V N 1.447 121.480 119.914 0.199 0.000 2.447 120 V HA 0.563 4.683 4.120 -0.000 0.000 0.292 120 V C -0.985 175.267 176.094 0.264 0.000 1.021 120 V CA -0.684 61.722 62.300 0.177 0.000 0.850 120 V CB 0.474 32.336 31.823 0.065 0.000 1.005 120 V HN 0.630 nan 8.190 nan 0.000 0.426 121 Y N 1.665 122.002 120.300 0.063 0.000 2.633 121 Y HA 0.780 5.330 4.550 -0.000 0.000 0.339 121 Y C -0.214 175.637 175.900 -0.081 0.000 1.045 121 Y CA -1.573 56.537 58.100 0.016 0.000 1.098 121 Y CB 1.998 40.451 38.460 -0.012 0.000 1.296 121 Y HN 0.410 nan 8.280 nan 0.000 0.494 122 K N 3.801 124.153 120.400 -0.079 0.000 2.484 122 K HA 0.381 4.701 4.320 -0.000 0.000 0.226 122 K C -2.735 173.654 176.600 -0.352 0.000 1.031 122 K CA -2.125 53.899 56.287 -0.438 0.000 1.026 122 K CB 0.549 32.802 32.500 -0.411 0.000 1.412 122 K HN 0.562 nan 8.250 nan 0.000 0.492 123 P HA -0.071 nan 4.420 nan 0.000 0.266 123 P C -0.992 176.168 177.300 -0.233 0.000 1.193 123 P CA 0.017 62.901 63.100 -0.360 0.000 0.770 123 P CB 0.526 31.716 31.700 -0.851 0.000 0.836 124 N N 1.637 120.310 118.700 -0.046 0.000 2.555 124 N HA 0.033 4.773 4.740 -0.000 0.000 0.244 124 N C 1.104 176.613 175.510 -0.001 0.000 1.114 124 N CA -0.452 52.589 53.050 -0.014 0.000 0.963 124 N CB 0.090 38.598 38.487 0.035 0.000 1.276 124 N HN 0.178 nan 8.380 nan 0.000 0.510 125 K N 0.797 121.147 120.400 -0.083 0.000 2.286 125 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 125 K C 1.112 177.711 176.600 -0.001 0.000 1.045 125 K CA 1.332 57.501 56.287 -0.196 0.000 0.935 125 K CB 0.061 32.172 32.500 -0.649 0.000 0.737 125 K HN 0.546 nan 8.250 nan 0.000 0.460 126 T N 1.453 116.138 114.554 0.219 0.000 2.857 126 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 126 T C 1.876 176.668 174.700 0.152 0.000 1.048 126 T CA 0.770 63.047 62.100 0.295 0.000 1.139 126 T CB -0.035 68.973 68.868 0.233 0.000 0.874 126 T HN 0.151 nan 8.240 nan 0.000 0.455 127 I N 0.959 121.585 120.570 0.092 0.000 2.202 127 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 127 I C 2.735 178.859 176.117 0.012 0.000 1.091 127 I CA 1.309 62.636 61.300 0.045 0.000 1.368 127 I CB -0.382 37.636 38.000 0.030 0.000 1.058 127 I HN 0.317 nan 8.210 nan 0.000 0.410 128 E N 1.443 121.663 120.200 0.032 0.000 2.058 128 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 128 E C 2.286 178.841 176.600 -0.074 0.000 0.997 128 E CA 1.461 57.851 56.400 -0.016 0.000 0.801 128 E CB -0.021 29.764 29.700 0.142 0.000 0.746 128 E HN 0.466 nan 8.360 nan 0.000 0.450 129 A N 1.014 123.885 122.820 0.085 0.000 1.902 129 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 129 A C 1.941 179.600 177.584 0.125 0.000 1.181 129 A CA 1.802 53.971 52.037 0.220 0.000 0.623 129 A CB -0.466 18.733 19.000 0.333 0.000 0.818 129 A HN 0.344 nan 8.150 nan 0.000 0.443 130 E N -0.784 119.463 120.200 0.079 0.000 2.051 130 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 130 E C 1.898 178.491 176.600 -0.012 0.000 0.979 130 E CA 0.788 57.218 56.400 0.049 0.000 0.803 130 E CB -0.096 29.639 29.700 0.058 0.000 0.761 130 E HN 0.246 nan 8.360 nan 0.000 0.451 131 K N 0.604 120.968 120.400 -0.059 0.000 2.116 131 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 131 K C 2.081 178.583 176.600 -0.164 0.000 1.052 131 K CA 0.591 56.824 56.287 -0.090 0.000 0.952 131 K CB -0.114 32.327 32.500 -0.098 0.000 0.729 131 K HN 0.032 nan 8.250 nan 0.000 0.446 132 V N -0.291 119.423 119.914 -0.332 0.000 2.685 132 V HA -0.032 4.088 4.120 -0.000 0.000 0.244 132 V C 1.195 176.956 176.094 -0.554 0.000 1.054 132 V CA 1.089 63.034 62.300 -0.592 0.000 1.076 132 V CB -0.263 30.891 31.823 -1.114 0.000 0.725 132 V HN 0.022 nan 8.190 nan 0.000 0.467 133 F N -0.307 119.599 119.950 -0.073 0.000 2.661 133 F HA 0.460 4.987 4.527 -0.000 0.000 0.306 133 F C 1.280 177.009 175.800 -0.119 0.000 1.094 133 F CA -0.703 57.179 58.000 -0.196 0.000 1.254 133 F CB -0.204 38.450 39.000 -0.577 0.000 1.040 133 F HN -0.044 nan 8.300 nan 0.000 0.562 134 R N -0.549 119.995 120.500 0.074 0.000 3.908 134 R HA -0.191 4.149 4.340 -0.000 0.000 0.381 134 R C 1.544 177.900 176.300 0.094 0.000 1.135 134 R CA 0.376 56.513 56.100 0.062 0.000 0.990 134 R CB -2.126 28.175 30.300 0.001 0.000 1.557 134 R HN 0.565 nan 8.270 nan 0.000 0.535 135 G N 0.553 109.425 108.800 0.121 0.000 2.353 135 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.258 135 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.258 135 G C 0.027 175.030 174.900 0.172 0.000 1.013 135 G CA 0.550 45.736 45.100 0.143 0.000 0.622 135 G HN 0.535 nan 8.290 nan 0.000 0.535 136 D N 2.243 122.770 120.400 0.212 0.000 2.412 136 D HA 0.185 4.825 4.640 -0.000 0.000 0.257 136 D C 0.142 176.612 176.300 0.284 0.000 1.217 136 D CA -0.918 53.232 54.000 0.249 0.000 0.897 136 D CB 1.153 42.162 40.800 0.347 0.000 1.132 136 D HN 0.275 nan 8.370 nan 0.000 0.493 137 P HA -0.163 nan 4.420 nan 0.000 0.222 137 P C 0.619 178.042 177.300 0.205 0.000 1.142 137 P CA 1.085 64.290 63.100 0.174 0.000 0.788 137 P CB 0.400 32.153 31.700 0.089 0.000 0.767 138 E N -1.949 118.415 120.200 0.274 0.000 2.400 138 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 138 E C 0.950 177.713 176.600 0.272 0.000 1.012 138 E CA -0.244 56.332 56.400 0.293 0.000 0.875 138 E CB -0.234 29.673 29.700 0.345 0.000 0.859 138 E HN 0.351 nan 8.360 nan 0.000 0.498 139 H N 1.678 120.831 119.070 0.139 0.000 3.125 139 H HA -0.030 4.526 4.556 -0.000 0.000 0.310 139 H C -1.874 173.350 175.328 -0.174 0.000 0.980 139 H CA -1.287 54.598 56.048 -0.271 0.000 1.422 139 H CB 1.097 30.785 29.762 -0.123 0.000 1.432 139 H HN -0.101 nan 8.280 nan 0.000 0.577 140 P HA -0.195 nan 4.420 nan 0.000 0.216 140 P C 1.098 178.447 177.300 0.081 0.000 1.154 140 P CA 2.513 65.617 63.100 0.007 0.000 0.865 140 P CB 0.057 31.688 31.700 -0.116 0.000 0.789 141 A N -1.165 121.702 122.820 0.079 0.000 1.930 141 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 141 A C 2.203 179.573 177.584 -0.356 0.000 1.175 141 A CA 1.264 53.029 52.037 -0.453 0.000 0.627 141 A CB -1.476 16.630 19.000 -1.490 0.000 0.815 141 A HN 0.119 nan 8.150 nan 0.000 0.443 142 I N -0.925 119.535 120.570 -0.183 0.000 2.252 142 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 142 I C 2.808 179.062 176.117 0.229 0.000 1.102 142 I CA 1.428 62.785 61.300 0.096 0.000 1.385 142 I CB -0.255 37.868 38.000 0.206 0.000 1.064 142 I HN 0.402 nan 8.210 nan 0.000 0.414 143 S N 0.091 115.908 115.700 0.195 0.000 2.368 143 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 143 S C 2.152 176.853 174.600 0.168 0.000 1.030 143 S CA 1.348 59.666 58.200 0.196 0.000 0.999 143 S CB -0.398 62.892 63.200 0.149 0.000 0.844 143 S HN 0.478 nan 8.310 nan 0.000 0.459 144 Y N 1.340 121.666 120.300 0.043 0.000 2.145 144 Y HA -0.081 4.469 4.550 -0.000 0.000 0.286 144 Y C 2.110 178.028 175.900 0.030 0.000 1.145 144 Y CA 1.810 59.928 58.100 0.029 0.000 1.148 144 Y CB -0.510 37.944 38.460 -0.010 0.000 0.981 144 Y HN 0.334 nan 8.280 nan 0.000 0.507 145 L N -0.614 120.721 121.223 0.187 0.000 2.042 145 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 145 L C 1.756 178.536 176.870 -0.150 0.000 1.076 145 L CA 1.978 56.839 54.840 0.036 0.000 0.749 145 L CB -0.821 41.214 42.059 -0.040 0.000 0.893 145 L HN 0.280 nan 8.230 nan 0.000 0.432 146 F N -1.178 118.807 119.950 0.058 0.000 2.619 146 F HA 0.072 4.599 4.527 -0.000 0.000 0.293 146 F C 1.903 177.695 175.800 -0.013 0.000 1.119 146 F CA 0.817 58.832 58.000 0.025 0.000 1.445 146 F CB -0.054 38.968 39.000 0.037 0.000 1.119 146 F HN 0.192 nan 8.300 nan 0.000 0.573 147 N N -1.384 117.385 118.700 0.114 0.000 2.250 147 N HA 0.079 4.819 4.740 -0.000 0.000 0.190 147 N C 0.897 176.347 175.510 -0.099 0.000 1.116 147 N CA 0.170 53.234 53.050 0.024 0.000 0.881 147 N CB 1.007 39.514 38.487 0.033 0.000 1.006 147 N HN -0.015 nan 8.380 nan 0.000 0.491 148 V N -0.074 119.681 119.914 -0.265 0.000 3.350 148 V HA 0.317 4.437 4.120 -0.000 0.000 0.246 148 V C 0.634 176.522 176.094 -0.345 0.000 1.363 148 V CA -0.066 61.979 62.300 -0.425 0.000 1.162 148 V CB 0.309 31.570 31.823 -0.937 0.000 0.947 148 V HN 0.150 nan 8.190 nan 0.000 0.454 149 A N 1.074 123.718 122.820 -0.292 0.000 2.445 149 A HA 0.593 4.913 4.320 -0.000 0.000 0.242 149 A C 0.883 178.487 177.584 0.035 0.000 1.075 149 A CA 0.625 52.655 52.037 -0.012 0.000 0.777 149 A CB -0.069 19.011 19.000 0.135 0.000 1.013 149 A HN 0.472 nan 8.150 nan 0.000 0.493 150 G N -0.051 108.808 108.800 0.098 0.000 2.636 150 G HA2 0.359 4.319 3.960 -0.000 0.000 0.246 150 G HA3 0.359 4.319 3.960 -0.000 0.000 0.246 150 G C -0.173 174.741 174.900 0.023 0.000 1.216 150 G CA -0.189 44.970 45.100 0.098 0.000 0.854 150 G HN 0.645 nan 8.290 nan 0.000 0.572 151 D N -1.139 119.253 120.400 -0.013 0.000 2.339 151 D HA 0.132 4.772 4.640 -0.000 0.000 0.217 151 D C -0.451 175.408 176.300 -0.735 0.000 1.050 151 D CA 0.627 54.441 54.000 -0.310 0.000 0.856 151 D CB 0.187 40.828 40.800 -0.265 0.000 0.922 151 D HN 0.309 nan 8.370 nan 0.000 0.518 152 Y N -0.421 119.757 120.300 -0.203 0.000 2.425 152 Y HA 0.372 4.922 4.550 -0.000 0.000 0.344 152 Y C -0.296 175.485 175.900 -0.198 0.000 0.969 152 Y CA -1.078 56.857 58.100 -0.276 0.000 1.052 152 Y CB 1.326 39.685 38.460 -0.168 0.000 1.215 152 Y HN -0.161 nan 8.280 nan 0.000 0.451 153 Y N 1.440 121.417 120.300 -0.538 0.000 2.387 153 Y HA 0.634 5.184 4.550 -0.000 0.000 0.336 153 Y C -0.536 175.067 175.900 -0.495 0.000 1.067 153 Y CA -1.432 56.263 58.100 -0.676 0.000 1.114 153 Y CB 1.986 39.738 38.460 -1.180 0.000 1.208 153 Y HN 0.159 nan 8.280 nan 0.000 0.458 154 V N 2.874 122.702 119.914 -0.143 0.000 2.325 154 V HA 0.336 4.455 4.120 -0.000 0.000 0.280 154 V C 0.372 176.521 176.094 0.091 0.000 1.016 154 V CA -0.773 61.514 62.300 -0.023 0.000 0.818 154 V CB 0.944 32.723 31.823 -0.074 0.000 1.019 154 V HN 0.957 nan 8.190 nan 0.000 0.434 155 G N 2.646 111.592 108.800 0.243 0.000 2.467 155 G HA2 0.647 4.607 3.960 -0.000 0.000 0.257 155 G HA3 0.647 4.607 3.960 -0.000 0.000 0.257 155 G C 0.162 175.168 174.900 0.176 0.000 1.227 155 G CA 0.374 45.627 45.100 0.254 0.000 0.835 155 G HN 1.261 nan 8.290 nan 0.000 0.556 156 G N -0.695 108.203 108.800 0.164 0.000 2.340 156 G HA2 0.558 4.518 3.960 -0.000 0.000 0.298 156 G HA3 0.558 4.518 3.960 -0.000 0.000 0.298 156 G C -0.459 174.503 174.900 0.104 0.000 1.498 156 G CA 0.057 45.231 45.100 0.124 0.000 0.847 156 G HN 1.436 nan 8.290 nan 0.000 0.594 157 S N -0.161 115.578 115.700 0.065 0.000 2.616 157 S HA 0.824 5.294 4.470 -0.000 0.000 0.277 157 S C -0.199 174.426 174.600 0.041 0.000 1.234 157 S CA -0.712 57.506 58.200 0.030 0.000 1.028 157 S CB 1.627 64.834 63.200 0.013 0.000 0.988 157 S HN 0.648 nan 8.310 nan 0.000 0.522 158 L N 1.204 122.431 121.223 0.007 0.000 2.332 158 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 158 L C 0.061 176.932 176.870 0.003 0.000 1.016 158 L CA -0.428 54.422 54.840 0.015 0.000 0.809 158 L CB 1.308 43.354 42.059 -0.022 0.000 1.280 158 L HN 0.916 nan 8.230 nan 0.000 0.447 159 E N 0.662 120.868 120.200 0.011 0.000 2.302 159 E HA 0.535 4.885 4.350 -0.000 0.000 0.263 159 E C -1.025 175.571 176.600 -0.006 0.000 0.897 159 E CA -0.621 55.779 56.400 -0.001 0.000 0.809 159 E CB 1.931 31.636 29.700 0.008 0.000 1.270 159 E HN 0.689 nan 8.360 nan 0.000 0.410 160 A N 3.681 126.488 122.820 -0.022 0.000 2.440 160 A HA 0.275 4.595 4.320 -0.000 0.000 0.251 160 A C 0.594 178.155 177.584 -0.037 0.000 1.089 160 A CA 0.110 52.128 52.037 -0.031 0.000 0.779 160 A CB 0.148 19.123 19.000 -0.042 0.000 1.022 160 A HN 0.786 nan 8.150 nan 0.000 0.492 161 I N -0.024 120.516 120.570 -0.050 0.000 3.300 161 I HA 0.105 4.275 4.170 -0.000 0.000 0.279 161 I C 0.663 176.739 176.117 -0.068 0.000 1.172 161 I CA 0.575 61.837 61.300 -0.063 0.000 1.431 161 I CB 0.161 38.106 38.000 -0.092 0.000 1.240 161 I HN 0.897 nan 8.210 nan 0.000 0.453 162 Q N 0.447 120.203 119.800 -0.074 0.000 2.736 162 Q HA 0.401 4.741 4.340 -0.000 0.000 0.273 162 Q C -1.460 174.496 176.000 -0.074 0.000 0.948 162 Q CA -0.782 54.976 55.803 -0.074 0.000 0.854 162 Q CB 1.307 29.994 28.738 -0.085 0.000 1.569 162 Q HN 0.004 nan 8.270 nan 0.000 0.405 163 L N 1.148 122.330 121.223 -0.067 0.000 2.467 163 L HA 0.404 4.744 4.340 -0.000 0.000 0.270 163 L C -1.975 174.839 176.870 -0.093 0.000 1.205 163 L CA -1.854 52.951 54.840 -0.058 0.000 0.828 163 L CB -0.196 41.843 42.059 -0.033 0.000 1.101 163 L HN 0.487 nan 8.230 nan 0.000 0.479 164 P HA -0.038 nan 4.420 nan 0.000 0.266 164 P C -0.811 176.255 177.300 -0.390 0.000 1.193 164 P CA -0.161 62.819 63.100 -0.200 0.000 0.770 164 P CB 0.407 32.013 31.700 -0.158 0.000 0.836 165 Q N 2.340 121.890 119.800 -0.416 0.000 2.313 165 Q HA 0.147 4.487 4.340 -0.000 0.000 0.266 165 Q C -0.952 174.600 176.000 -0.746 0.000 0.989 165 Q CA 0.814 56.317 55.803 -0.501 0.000 0.890 165 Q CB 0.027 28.538 28.738 -0.378 0.000 1.200 165 Q HN 0.462 nan 8.270 nan 0.000 0.396 166 H N 2.521 121.376 119.070 -0.359 0.000 2.759 166 H HA 0.255 4.811 4.556 -0.000 0.000 0.354 166 H C -0.911 174.189 175.328 -0.379 0.000 1.074 166 H CA -0.522 55.367 56.048 -0.264 0.000 1.226 166 H CB 1.086 30.772 29.762 -0.127 0.000 1.648 166 H HN 0.714 nan 8.280 nan 0.000 0.529 167 Y N -0.108 120.244 120.300 0.086 0.000 2.444 167 Y HA 0.061 4.611 4.550 -0.000 0.000 0.249 167 Y C 0.153 176.033 175.900 -0.033 0.000 1.134 167 Y CA -0.503 57.608 58.100 0.017 0.000 1.261 167 Y CB 0.535 38.990 38.460 -0.008 0.000 1.143 167 Y HN 0.609 nan 8.280 nan 0.000 0.523 168 D N -2.046 118.387 120.400 0.055 0.000 2.198 168 D HA 0.126 4.766 4.640 -0.000 0.000 0.247 168 D C -0.410 175.780 176.300 -0.183 0.000 1.010 168 D CA -1.037 52.839 54.000 -0.208 0.000 0.880 168 D CB 0.612 41.209 40.800 -0.339 0.000 1.209 168 D HN 0.081 nan 8.370 nan 0.000 0.451 169 Y N -1.745 118.579 120.300 0.040 0.000 3.168 169 Y HA -0.167 4.383 4.550 -0.000 0.000 0.207 169 Y C -1.666 174.221 175.900 -0.022 0.000 1.280 169 Y CA -0.003 58.092 58.100 -0.008 0.000 1.235 169 Y CB -2.592 35.839 38.460 -0.049 0.000 1.370 169 Y HN 0.446 nan 8.280 nan 0.000 0.537 170 P HA -0.207 nan 4.420 nan 0.000 0.216 170 P C 1.873 179.200 177.300 0.046 0.000 1.154 170 P CA 2.489 65.620 63.100 0.052 0.000 0.865 170 P CB 0.033 31.757 31.700 0.039 0.000 0.789 171 G N -1.026 107.805 108.800 0.052 0.000 2.422 171 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 171 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 171 G C 1.145 176.059 174.900 0.024 0.000 1.140 171 G CA 0.496 45.614 45.100 0.031 0.000 0.775 171 G HN 0.171 nan 8.290 nan 0.000 0.545 172 L N -0.099 121.141 121.223 0.027 0.000 2.341 172 L HA 0.246 4.586 4.340 -0.000 0.000 0.214 172 L C 1.565 178.432 176.870 -0.006 0.000 1.115 172 L CA 0.442 55.274 54.840 -0.013 0.000 0.820 172 L CB -0.084 41.932 42.059 -0.070 0.000 0.944 172 L HN 0.002 nan 8.230 nan 0.000 0.452 173 R N 1.077 121.574 120.500 -0.005 0.000 4.164 173 R HA 0.092 4.432 4.340 -0.000 0.000 0.195 173 R C -0.247 176.067 176.300 0.023 0.000 1.712 173 R CA -0.156 55.926 56.100 -0.028 0.000 1.457 173 R CB -0.278 29.969 30.300 -0.088 0.000 1.387 173 R HN -0.051 nan 8.270 nan 0.000 0.785 174 K N 1.509 121.945 120.400 0.061 0.000 2.401 174 K HA 0.025 4.345 4.320 -0.000 0.000 0.278 174 K C 0.780 177.464 176.600 0.140 0.000 1.018 174 K CA 0.112 56.442 56.287 0.072 0.000 0.981 174 K CB 0.602 33.142 32.500 0.066 0.000 0.933 174 K HN 0.372 nan 8.250 nan 0.000 0.477 175 T N -0.440 114.152 114.554 0.064 0.000 2.874 175 T HA 0.215 4.565 4.350 -0.000 0.000 0.281 175 T C -1.735 172.920 174.700 -0.075 0.000 0.994 175 T CA -1.817 60.301 62.100 0.029 0.000 1.015 175 T CB 1.074 69.904 68.868 -0.064 0.000 1.028 175 T HN 0.131 nan 8.240 nan 0.000 0.523 176 P HA -0.108 nan 4.420 nan 0.000 0.216 176 P C 1.693 178.846 177.300 -0.245 0.000 1.153 176 P CA 1.804 64.610 63.100 -0.491 0.000 0.858 176 P CB -0.326 30.953 31.700 -0.702 0.000 0.789 177 A N -0.423 122.277 122.820 -0.200 0.000 1.858 177 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 177 A C 2.250 179.741 177.584 -0.155 0.000 1.190 177 A CA 1.892 53.840 52.037 -0.149 0.000 0.617 177 A CB -1.475 17.454 19.000 -0.118 0.000 0.827 177 A HN 0.199 nan 8.150 nan 0.000 0.443 178 Q N -0.633 119.082 119.800 -0.142 0.000 2.124 178 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 178 Q C 2.147 177.992 176.000 -0.258 0.000 0.977 178 Q CA 1.276 56.989 55.803 -0.150 0.000 0.850 178 Q CB -0.288 28.394 28.738 -0.094 0.000 0.901 178 Q HN 0.654 nan 8.270 nan 0.000 0.429 179 L N 0.345 121.383 121.223 -0.308 0.000 2.017 179 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 179 L C 2.426 178.785 176.870 -0.852 0.000 1.073 179 L CA 1.458 55.916 54.840 -0.636 0.000 0.745 179 L CB -0.191 41.541 42.059 -0.544 0.000 0.894 179 L HN 0.226 nan 8.230 nan 0.000 0.432 180 R N -0.409 119.802 120.500 -0.482 0.000 2.103 180 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 180 R C 2.230 178.392 176.300 -0.231 0.000 1.142 180 R CA 1.353 57.285 56.100 -0.279 0.000 0.960 180 R CB -0.384 29.845 30.300 -0.119 0.000 0.858 180 R HN 0.344 nan 8.270 nan 0.000 0.439 181 L N 0.594 121.678 121.223 -0.231 0.000 2.083 181 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 181 L C 2.408 179.143 176.870 -0.225 0.000 1.083 181 L CA 1.120 55.855 54.840 -0.175 0.000 0.752 181 L CB -0.380 41.593 42.059 -0.145 0.000 0.899 181 L HN 0.227 nan 8.230 nan 0.000 0.433 182 E N -0.036 119.939 120.200 -0.376 0.000 2.058 182 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 182 E C 2.155 178.507 176.600 -0.413 0.000 0.997 182 E CA 1.431 57.546 56.400 -0.475 0.000 0.801 182 E CB -0.307 28.882 29.700 -0.853 0.000 0.746 182 E HN 0.363 nan 8.360 nan 0.000 0.450 183 F N 1.667 121.360 119.950 -0.429 0.000 2.171 183 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 183 F C 2.479 178.153 175.800 -0.210 0.000 1.090 183 F CA 0.844 58.650 58.000 -0.323 0.000 1.293 183 F CB -0.967 37.985 39.000 -0.079 0.000 1.013 183 F HN 0.083 nan 8.300 nan 0.000 0.486 184 Q N -0.023 119.792 119.800 0.024 0.000 2.020 184 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 184 Q C 2.436 178.405 176.000 -0.052 0.000 0.974 184 Q CA 1.960 57.767 55.803 0.006 0.000 0.829 184 Q CB -0.584 28.148 28.738 -0.009 0.000 0.894 184 Q HN 0.454 nan 8.270 nan 0.000 0.433 185 S N 0.945 116.583 115.700 -0.102 0.000 2.423 185 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 185 S C 1.711 176.238 174.600 -0.123 0.000 1.028 185 S CA 1.252 59.391 58.200 -0.102 0.000 1.000 185 S CB -0.244 62.885 63.200 -0.119 0.000 0.797 185 S HN 0.287 nan 8.310 nan 0.000 0.487 186 R N 0.388 120.757 120.500 -0.219 0.000 2.312 186 R HA 0.257 4.597 4.340 -0.000 0.000 0.205 186 R C 0.199 176.476 176.300 -0.038 0.000 0.904 186 R CA 0.326 56.252 56.100 -0.290 0.000 1.052 186 R CB -0.085 29.657 30.300 -0.930 0.000 1.014 186 R HN 0.487 nan 8.270 nan 0.000 0.503 187 Q N -0.627 119.194 119.800 0.035 0.000 2.481 187 Q HA -0.171 4.169 4.340 -0.000 0.000 0.283 187 Q C -1.435 174.750 176.000 0.308 0.000 1.292 187 Q CA 0.287 56.176 55.803 0.142 0.000 0.819 187 Q CB -1.159 27.650 28.738 0.119 0.000 1.202 187 Q HN 0.278 nan 8.270 nan 0.000 0.446 188 W N 1.436 122.730 121.300 -0.010 0.000 2.308 188 W HA 0.253 4.913 4.660 -0.000 0.000 0.311 188 W C 0.671 177.146 176.519 -0.074 0.000 1.088 188 W CA -0.519 56.779 57.345 -0.078 0.000 1.309 188 W CB 0.447 29.808 29.460 -0.165 0.000 1.229 188 W HN 0.258 nan 8.180 nan 0.000 0.427 189 D N 0.866 121.330 120.400 0.107 0.000 2.433 189 D HA 0.097 4.737 4.640 -0.000 0.000 0.211 189 D C 0.205 176.512 176.300 0.012 0.000 1.114 189 D CA 0.031 54.069 54.000 0.063 0.000 0.837 189 D CB 0.252 41.087 40.800 0.059 0.000 0.984 189 D HN 0.177 nan 8.370 nan 0.000 0.505 190 R N 0.284 120.742 120.500 -0.069 0.000 2.483 190 R HA 0.640 4.980 4.340 -0.000 0.000 0.303 190 R C -1.678 174.471 176.300 -0.251 0.000 0.987 190 R CA -0.704 55.334 56.100 -0.103 0.000 0.881 190 R CB 2.745 32.966 30.300 -0.132 0.000 1.177 190 R HN -0.110 nan 8.270 nan 0.000 0.451 191 V N 3.662 123.456 119.914 -0.199 0.000 2.567 191 V HA 0.229 4.349 4.120 -0.000 0.000 0.298 191 V C -0.690 175.337 176.094 -0.113 0.000 1.047 191 V CA -0.849 61.265 62.300 -0.310 0.000 0.880 191 V CB 2.200 33.679 31.823 -0.574 0.000 1.009 191 V HN 0.496 nan 8.190 nan 0.000 0.429 192 V N 5.721 125.564 119.914 -0.119 0.000 2.383 192 V HA 0.863 4.983 4.120 -0.000 0.000 0.275 192 V C 0.525 176.684 176.094 0.108 0.000 1.036 192 V CA -0.018 62.311 62.300 0.048 0.000 0.889 192 V CB 1.334 33.160 31.823 0.004 0.000 0.985 192 V HN 1.076 nan 8.190 nan 0.000 0.459 193 A N 6.667 129.626 122.820 0.232 0.000 2.309 193 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 193 A C -0.877 176.919 177.584 0.353 0.000 1.165 193 A CA -0.454 51.759 52.037 0.292 0.000 0.821 193 A CB 0.613 19.818 19.000 0.342 0.000 1.102 193 A HN 1.079 nan 8.150 nan 0.000 0.500 194 F N 2.460 122.479 119.950 0.116 0.000 2.375 194 F HA 0.513 5.039 4.527 -0.000 0.000 0.361 194 F C 0.168 175.999 175.800 0.051 0.000 1.117 194 F CA -0.691 57.328 58.000 0.032 0.000 1.037 194 F CB 1.494 40.481 39.000 -0.022 0.000 1.192 194 F HN 0.715 nan 8.300 nan 0.000 0.452 195 Q N 4.312 123.866 119.800 -0.411 0.000 2.306 195 Q HA 0.618 4.958 4.340 -0.000 0.000 0.241 195 Q C -0.947 174.520 176.000 -0.888 0.000 0.948 195 Q CA 0.062 55.626 55.803 -0.399 0.000 0.886 195 Q CB 1.580 30.332 28.738 0.023 0.000 1.227 195 Q HN 0.788 nan 8.270 nan 0.000 0.457 196 T N 1.430 115.642 114.554 -0.570 0.000 2.927 196 T HA 0.449 4.799 4.350 -0.000 0.000 0.350 196 T C -1.135 173.431 174.700 -0.224 0.000 1.746 196 T CA -0.354 61.480 62.100 -0.443 0.000 1.081 196 T CB 0.494 69.120 68.868 -0.404 0.000 1.551 196 T HN 0.841 nan 8.240 nan 0.000 0.489 197 R N 1.740 122.171 120.500 -0.115 0.000 2.541 197 R HA 0.435 4.775 4.340 -0.000 0.000 0.332 197 R C 0.149 176.461 176.300 0.020 0.000 0.951 197 R CA -0.557 55.523 56.100 -0.032 0.000 1.136 197 R CB 0.190 30.465 30.300 -0.043 0.000 1.449 197 R HN 0.369 nan 8.270 nan 0.000 0.531 198 N N 1.543 120.254 118.700 0.018 0.000 2.457 198 N HA 0.414 5.154 4.740 -0.000 0.000 0.290 198 N C -2.854 172.638 175.510 -0.030 0.000 1.232 198 N CA -2.206 50.841 53.050 -0.004 0.000 0.852 198 N CB 1.991 40.474 38.487 -0.007 0.000 1.313 198 N HN -0.127 nan 8.380 nan 0.000 0.522 199 P HA 0.066 nan 4.420 nan 0.000 0.271 199 P C -1.069 175.942 177.300 -0.482 0.000 1.218 199 P CA 0.253 63.162 63.100 -0.318 0.000 0.780 199 P CB 0.681 32.180 31.700 -0.335 0.000 0.901 200 M N 2.783 122.185 119.600 -0.329 0.000 2.180 200 M HA 0.234 4.714 4.480 -0.000 0.000 0.358 200 M C 0.754 176.774 176.300 -0.466 0.000 1.233 200 M CA -0.098 54.953 55.300 -0.413 0.000 1.114 200 M CB 0.442 33.013 32.600 -0.048 0.000 1.594 200 M HN 0.399 nan 8.290 nan 0.000 0.467 201 H N 1.304 120.345 119.070 -0.049 0.000 2.915 201 H HA 0.450 5.006 4.556 -0.000 0.000 0.298 201 H C 0.688 175.979 175.328 -0.063 0.000 1.516 201 H CA -0.757 55.222 56.048 -0.115 0.000 1.480 201 H CB 0.770 30.224 29.762 -0.512 0.000 1.847 201 H HN 0.592 nan 8.280 nan 0.000 0.806 202 R N 0.316 120.762 120.500 -0.091 0.000 2.103 202 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 202 R C 1.953 177.872 176.300 -0.636 0.000 1.142 202 R CA 1.482 57.426 56.100 -0.260 0.000 0.960 202 R CB -0.636 29.470 30.300 -0.323 0.000 0.858 202 R HN 0.645 nan 8.270 nan 0.000 0.439 203 A N 0.700 123.006 122.820 -0.857 0.000 1.892 203 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 203 A C 1.862 179.086 177.584 -0.599 0.000 1.188 203 A CA 1.929 53.408 52.037 -0.930 0.000 0.631 203 A CB -0.846 17.823 19.000 -0.551 0.000 0.822 203 A HN 0.444 nan 8.150 nan 0.000 0.447 204 H N -1.084 117.793 119.070 -0.321 0.000 2.353 204 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 204 H C 2.228 177.287 175.328 -0.449 0.000 1.090 204 H CA 1.561 57.396 56.048 -0.354 0.000 1.327 204 H CB -0.136 29.492 29.762 -0.223 0.000 1.383 204 H HN 0.350 nan 8.280 nan 0.000 0.508 205 R N 1.238 121.606 120.500 -0.219 0.000 2.073 205 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 205 R C 1.613 177.704 176.300 -0.349 0.000 1.134 205 R CA 1.662 57.584 56.100 -0.297 0.000 0.952 205 R CB -0.064 30.100 30.300 -0.227 0.000 0.850 205 R HN 0.303 nan 8.270 nan 0.000 0.433 206 E N 0.940 120.951 120.200 -0.315 0.000 2.072 206 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 206 E C 1.953 178.390 176.600 -0.270 0.000 0.985 206 E CA 0.892 57.145 56.400 -0.245 0.000 0.801 206 E CB -0.403 29.184 29.700 -0.188 0.000 0.750 206 E HN 0.293 nan 8.360 nan 0.000 0.452 207 L N 0.609 121.591 121.223 -0.402 0.000 2.012 207 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 207 L C 2.214 178.755 176.870 -0.548 0.000 1.073 207 L CA 2.189 56.657 54.840 -0.620 0.000 0.748 207 L CB -0.644 40.992 42.059 -0.705 0.000 0.891 207 L HN 0.361 nan 8.230 nan 0.000 0.431 208 T N -3.798 110.483 114.554 -0.456 0.000 2.821 208 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 208 T C 1.742 176.384 174.700 -0.096 0.000 1.046 208 T CA 1.184 63.112 62.100 -0.287 0.000 1.139 208 T CB -0.750 67.942 68.868 -0.293 0.000 0.871 208 T HN 0.207 nan 8.240 nan 0.000 0.454 209 V N 1.551 121.394 119.914 -0.119 0.000 2.453 209 V HA -0.061 4.059 4.120 -0.000 0.000 0.247 209 V C 2.963 179.044 176.094 -0.021 0.000 1.048 209 V CA 1.508 63.769 62.300 -0.065 0.000 1.049 209 V CB -0.655 31.087 31.823 -0.136 0.000 0.672 209 V HN 0.405 nan 8.190 nan 0.000 0.457 210 R N 0.342 120.842 120.500 -0.000 0.000 2.083 210 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 210 R C 2.466 178.870 176.300 0.173 0.000 1.137 210 R CA 1.632 57.797 56.100 0.110 0.000 0.951 210 R CB -0.674 29.760 30.300 0.223 0.000 0.851 210 R HN 0.522 nan 8.270 nan 0.000 0.434 211 A N 1.131 124.102 122.820 0.252 0.000 1.908 211 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 211 A C 2.369 179.982 177.584 0.047 0.000 1.181 211 A CA 1.762 53.945 52.037 0.243 0.000 0.627 211 A CB -0.741 18.439 19.000 0.300 0.000 0.818 211 A HN 0.427 nan 8.150 nan 0.000 0.445 212 A N -0.552 122.267 122.820 -0.001 0.000 1.902 212 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 212 A C 2.267 179.800 177.584 -0.084 0.000 1.181 212 A CA 1.804 53.794 52.037 -0.077 0.000 0.623 212 A CB -0.460 18.500 19.000 -0.067 0.000 0.818 212 A HN 0.548 nan 8.150 nan 0.000 0.443 213 R N -0.591 119.886 120.500 -0.039 0.000 2.062 213 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 213 R C 2.089 178.364 176.300 -0.040 0.000 1.128 213 R CA 1.392 57.469 56.100 -0.038 0.000 0.960 213 R CB -0.152 30.140 30.300 -0.014 0.000 0.855 213 R HN 0.512 nan 8.270 nan 0.000 0.432 214 E N 0.323 120.511 120.200 -0.019 0.000 2.051 214 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 214 E C 1.743 178.310 176.600 -0.055 0.000 0.991 214 E CA 1.555 57.937 56.400 -0.030 0.000 0.799 214 E CB -0.311 29.372 29.700 -0.027 0.000 0.748 214 E HN 0.420 nan 8.360 nan 0.000 0.449 215 A N 0.693 123.452 122.820 -0.101 0.000 2.169 215 A HA -0.050 4.270 4.320 -0.000 0.000 0.212 215 A C 0.572 178.017 177.584 -0.231 0.000 1.153 215 A CA 0.167 52.078 52.037 -0.209 0.000 0.756 215 A CB -0.225 18.481 19.000 -0.491 0.000 0.813 215 A HN 0.230 nan 8.150 nan 0.000 0.471 216 N N -1.199 117.400 118.700 -0.168 0.000 2.746 216 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 216 N C -0.210 175.167 175.510 -0.222 0.000 1.055 216 N CA 0.915 53.873 53.050 -0.153 0.000 0.699 216 N CB -1.296 37.129 38.487 -0.104 0.000 0.919 216 N HN 0.876 nan 8.380 nan 0.000 0.548 217 A N -0.105 122.548 122.820 -0.280 0.000 2.566 217 A HA 0.703 5.023 4.320 -0.000 0.000 0.292 217 A C -0.135 177.208 177.584 -0.402 0.000 1.112 217 A CA -0.734 51.088 52.037 -0.358 0.000 0.707 217 A CB 1.524 20.259 19.000 -0.443 0.000 1.302 217 A HN 0.033 nan 8.150 nan 0.000 0.409 218 K N 0.124 120.164 120.400 -0.600 0.000 2.138 218 K HA 0.479 4.799 4.320 -0.000 0.000 0.251 218 K C -0.490 175.800 176.600 -0.516 0.000 1.015 218 K CA -0.258 55.535 56.287 -0.823 0.000 0.917 218 K CB 1.235 32.590 32.500 -1.908 0.000 1.021 218 K HN 0.404 nan 8.250 nan 0.000 0.485 219 V N 2.972 122.661 119.914 -0.375 0.000 2.394 219 V HA 0.240 4.360 4.120 -0.000 0.000 0.282 219 V C -0.371 175.706 176.094 -0.029 0.000 1.031 219 V CA -0.909 61.296 62.300 -0.159 0.000 0.881 219 V CB 1.254 33.005 31.823 -0.121 0.000 0.982 219 V HN 0.484 nan 8.190 nan 0.000 0.451 220 L N 7.045 128.297 121.223 0.049 0.000 2.316 220 L HA 0.582 4.922 4.340 -0.000 0.000 0.280 220 L C -0.534 176.425 176.870 0.149 0.000 1.006 220 L CA -0.063 54.884 54.840 0.179 0.000 0.836 220 L CB 1.084 43.273 42.059 0.216 0.000 1.221 220 L HN 0.406 nan 8.230 nan 0.000 0.418 221 I N 5.150 125.772 120.570 0.087 0.000 2.322 221 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 221 I C 0.244 176.396 176.117 0.058 0.000 1.060 221 I CA 0.290 61.613 61.300 0.038 0.000 1.309 221 I CB 0.020 37.942 38.000 -0.130 0.000 1.415 221 I HN 0.712 nan 8.210 nan 0.000 0.492 222 H N 7.770 126.785 119.070 -0.092 0.000 2.328 222 H HA 0.292 4.848 4.556 -0.000 0.000 0.230 222 H C -2.322 172.831 175.328 -0.292 0.000 1.481 222 H CA -1.801 54.143 56.048 -0.173 0.000 1.306 222 H CB 1.030 30.718 29.762 -0.124 0.000 1.531 222 H HN 0.354 nan 8.280 nan 0.000 0.533 223 P HA -0.024 nan 4.420 nan 0.000 0.271 223 P C 0.037 177.111 177.300 -0.376 0.000 1.218 223 P CA -0.169 62.665 63.100 -0.443 0.000 0.780 223 P CB 2.221 33.535 31.700 -0.644 0.000 0.901 224 V N 3.951 123.683 119.914 -0.304 0.000 2.488 224 V HA 0.065 4.185 4.120 -0.000 0.000 0.277 224 V C 1.421 177.424 176.094 -0.152 0.000 1.046 224 V CA 0.169 62.310 62.300 -0.264 0.000 0.986 224 V CB 1.030 32.722 31.823 -0.218 0.000 0.989 224 V HN 0.542 nan 8.190 nan 0.000 0.475 225 V N 1.618 121.413 119.914 -0.199 0.000 3.166 225 V HA 0.512 4.632 4.120 -0.000 0.000 0.332 225 V C 1.063 177.031 176.094 -0.210 0.000 1.434 225 V CA 0.786 62.949 62.300 -0.229 0.000 1.121 225 V CB 0.124 31.683 31.823 -0.440 0.000 1.062 225 V HN 0.722 nan 8.190 nan 0.000 0.489 226 G N 0.911 109.649 108.800 -0.102 0.000 2.615 226 G HA2 0.459 4.419 3.960 -0.000 0.000 0.213 226 G HA3 0.459 4.419 3.960 -0.000 0.000 0.213 226 G C 0.022 174.959 174.900 0.061 0.000 1.215 226 G CA 0.507 45.591 45.100 -0.027 0.000 0.843 226 G HN 0.451 nan 8.290 nan 0.000 0.571 227 L N 0.468 121.721 121.223 0.051 0.000 2.641 227 L HA 0.507 4.847 4.340 -0.000 0.000 0.261 227 L C -0.168 176.729 176.870 0.044 0.000 0.926 227 L CA -0.364 54.514 54.840 0.064 0.000 0.917 227 L CB 2.192 44.286 42.059 0.059 0.000 1.361 227 L HN 0.536 nan 8.230 nan 0.000 0.417 228 T N -0.243 114.336 114.554 0.041 0.000 2.598 228 T HA 0.403 4.753 4.350 -0.000 0.000 0.254 228 T C -0.376 174.336 174.700 0.020 0.000 0.889 228 T CA -0.787 61.329 62.100 0.027 0.000 1.091 228 T CB 0.977 69.855 68.868 0.017 0.000 1.437 228 T HN 0.538 nan 8.240 nan 0.000 0.542 229 K N 2.139 122.544 120.400 0.009 0.000 2.416 229 K HA 0.260 4.580 4.320 -0.000 0.000 0.283 229 K C -2.428 174.182 176.600 0.016 0.000 1.037 229 K CA -1.534 54.753 56.287 -0.000 0.000 0.995 229 K CB -0.078 32.416 32.500 -0.010 0.000 0.938 229 K HN 0.248 nan 8.250 nan 0.000 0.475 230 P HA -0.064 nan 4.420 nan 0.000 0.264 230 P C 0.169 177.488 177.300 0.032 0.000 1.183 230 P CA 1.011 64.132 63.100 0.036 0.000 0.763 230 P CB 0.545 32.273 31.700 0.047 0.000 0.807 231 G N 1.423 110.241 108.800 0.030 0.000 2.179 231 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 231 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 231 G C 0.129 175.043 174.900 0.024 0.000 0.977 231 G CA -0.213 44.904 45.100 0.029 0.000 0.641 231 G HN 0.478 nan 8.290 nan 0.000 0.533 232 D N 0.307 120.719 120.400 0.019 0.000 2.371 232 D HA 0.383 5.023 4.640 -0.000 0.000 0.242 232 D C 1.462 177.763 176.300 0.003 0.000 1.218 232 D CA -0.366 53.643 54.000 0.015 0.000 0.945 232 D CB 0.412 41.220 40.800 0.012 0.000 1.137 232 D HN 0.114 nan 8.370 nan 0.000 0.464 233 I N 1.872 122.440 120.570 -0.002 0.000 2.648 233 I HA -0.026 4.144 4.170 -0.000 0.000 0.284 233 I C 1.056 177.149 176.117 -0.041 0.000 1.153 233 I CA -0.274 61.014 61.300 -0.019 0.000 1.426 233 I CB -0.258 37.723 38.000 -0.031 0.000 1.381 233 I HN 0.402 nan 8.210 nan 0.000 0.571 234 D N 6.369 126.735 120.400 -0.056 0.000 2.419 234 D HA -0.112 4.528 4.640 -0.000 0.000 0.236 234 D C 1.265 177.484 176.300 -0.135 0.000 1.165 234 D CA 0.001 53.926 54.000 -0.126 0.000 0.882 234 D CB 0.577 41.323 40.800 -0.090 0.000 1.201 234 D HN 0.723 nan 8.370 nan 0.000 0.443 235 H N 0.983 119.992 119.070 -0.102 0.000 2.457 235 H HA -0.117 4.439 4.556 -0.000 0.000 0.294 235 H C 1.036 176.265 175.328 -0.165 0.000 1.064 235 H CA 1.080 57.033 56.048 -0.158 0.000 1.330 235 H CB -0.538 29.118 29.762 -0.177 0.000 1.395 235 H HN 0.564 nan 8.280 nan 0.000 0.541 236 H N 1.258 120.450 119.070 0.202 0.000 2.293 236 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 236 H C 2.284 177.664 175.328 0.087 0.000 1.082 236 H CA 2.317 58.528 56.048 0.272 0.000 1.308 236 H CB -0.169 29.687 29.762 0.156 0.000 1.375 236 H HN 0.292 nan 8.280 nan 0.000 0.495 237 T N 0.676 115.291 114.554 0.103 0.000 2.708 237 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 237 T C 1.984 176.593 174.700 -0.152 0.000 1.037 237 T CA 1.318 63.411 62.100 -0.013 0.000 1.146 237 T CB -0.136 68.714 68.868 -0.029 0.000 0.865 237 T HN 0.310 nan 8.240 nan 0.000 0.435 238 R N 0.345 120.707 120.500 -0.230 0.000 2.083 238 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 238 R C 2.542 178.346 176.300 -0.826 0.000 1.137 238 R CA 1.151 56.907 56.100 -0.575 0.000 0.951 238 R CB -0.887 29.140 30.300 -0.455 0.000 0.851 238 R HN 0.237 nan 8.270 nan 0.000 0.434 239 V N 1.126 120.805 119.914 -0.392 0.000 2.332 239 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 239 V C 2.367 178.307 176.094 -0.256 0.000 1.055 239 V CA 1.815 63.929 62.300 -0.311 0.000 1.038 239 V CB -0.516 30.979 31.823 -0.548 0.000 0.651 239 V HN 0.338 nan 8.190 nan 0.000 0.450 240 R N -0.623 119.776 120.500 -0.168 0.000 2.096 240 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 240 R C 2.238 178.444 176.300 -0.156 0.000 1.127 240 R CA 1.422 57.461 56.100 -0.101 0.000 0.968 240 R CB -0.535 29.742 30.300 -0.037 0.000 0.861 240 R HN 0.420 nan 8.270 nan 0.000 0.440 241 V N 0.255 120.005 119.914 -0.273 0.000 2.295 241 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 241 V C 1.907 177.866 176.094 -0.225 0.000 1.049 241 V CA 1.727 63.856 62.300 -0.284 0.000 1.024 241 V CB -0.606 30.974 31.823 -0.405 0.000 0.648 241 V HN 0.326 nan 8.190 nan 0.000 0.447 242 Y N 0.174 120.395 120.300 -0.131 0.000 2.114 242 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 242 Y C 2.807 178.624 175.900 -0.139 0.000 1.143 242 Y CA 1.528 59.546 58.100 -0.138 0.000 1.135 242 Y CB -0.370 37.999 38.460 -0.152 0.000 0.980 242 Y HN 0.222 nan 8.280 nan 0.000 0.499 243 Q N -0.172 119.626 119.800 -0.003 0.000 2.234 243 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 243 Q C 1.979 177.946 176.000 -0.054 0.000 0.980 243 Q CA 1.683 57.455 55.803 -0.051 0.000 0.869 243 Q CB -0.069 28.628 28.738 -0.067 0.000 0.912 243 Q HN 0.378 nan 8.270 nan 0.000 0.436 244 E N 0.946 121.108 120.200 -0.063 0.000 2.051 244 E HA -0.071 4.279 4.350 -0.000 0.000 0.189 244 E C 1.576 178.112 176.600 -0.107 0.000 0.979 244 E CA 0.684 57.039 56.400 -0.074 0.000 0.803 244 E CB -0.158 29.498 29.700 -0.074 0.000 0.761 244 E HN 0.316 nan 8.360 nan 0.000 0.451 245 I N 0.146 120.645 120.570 -0.118 0.000 2.493 245 I HA -0.147 4.022 4.170 -0.000 0.000 0.254 245 I C 1.964 178.059 176.117 -0.038 0.000 1.160 245 I CA 0.413 61.599 61.300 -0.189 0.000 1.445 245 I CB 0.039 37.947 38.000 -0.153 0.000 1.086 245 I HN 0.211 nan 8.210 nan 0.000 0.433 246 I N 1.054 121.626 120.570 0.005 0.000 2.567 246 I HA -0.296 3.874 4.170 -0.000 0.000 0.257 246 I C 2.101 178.262 176.117 0.073 0.000 1.184 246 I CA 1.663 62.965 61.300 0.004 0.000 1.451 246 I CB -0.301 37.630 38.000 -0.115 0.000 1.089 246 I HN 0.070 nan 8.210 nan 0.000 0.441 247 K N 0.049 120.454 120.400 0.008 0.000 2.439 247 K HA -0.007 4.313 4.320 -0.000 0.000 0.197 247 K C 1.390 177.999 176.600 0.014 0.000 1.041 247 K CA 0.401 56.691 56.287 0.006 0.000 0.970 247 K CB -0.005 32.479 32.500 -0.027 0.000 0.773 247 K HN 0.249 nan 8.250 nan 0.000 0.479 248 R N 0.177 120.663 120.500 -0.023 0.000 2.310 248 R HA 0.081 4.421 4.340 -0.000 0.000 0.202 248 R C 0.072 176.328 176.300 -0.073 0.000 0.933 248 R CA 0.310 56.348 56.100 -0.103 0.000 1.054 248 R CB -0.426 29.646 30.300 -0.379 0.000 0.985 248 R HN 0.154 nan 8.270 nan 0.000 0.489 249 Y N 1.987 122.242 120.300 -0.075 0.000 2.335 249 Y HA 0.296 4.846 4.550 -0.000 0.000 0.323 249 Y C -1.588 174.300 175.900 -0.021 0.000 1.224 249 Y CA -2.734 55.337 58.100 -0.048 0.000 1.241 249 Y CB 0.334 38.764 38.460 -0.049 0.000 1.235 249 Y HN -0.067 nan 8.280 nan 0.000 0.492 250 P HA 0.018 nan 4.420 nan 0.000 0.271 250 P C -1.065 176.297 177.300 0.103 0.000 1.216 250 P CA -0.260 62.892 63.100 0.087 0.000 0.776 250 P CB 0.505 32.238 31.700 0.054 0.000 0.881 251 N N 1.464 120.212 118.700 0.079 0.000 2.223 251 N HA 0.189 4.929 4.740 -0.000 0.000 0.271 251 N C 1.454 177.027 175.510 0.104 0.000 1.315 251 N CA 1.923 55.022 53.050 0.081 0.000 0.835 251 N CB -0.631 37.892 38.487 0.061 0.000 1.066 251 N HN 0.778 nan 8.380 nan 0.000 0.486 252 G N 1.642 110.523 108.800 0.135 0.000 2.176 252 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 252 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 252 G C 0.534 175.585 174.900 0.252 0.000 1.024 252 G CA 0.209 45.439 45.100 0.216 0.000 0.755 252 G HN 0.648 nan 8.290 nan 0.000 0.507 253 I N -0.742 119.925 120.570 0.161 0.000 3.939 253 I HA 0.587 4.757 4.170 -0.000 0.000 0.313 253 I C 1.231 177.335 176.117 -0.021 0.000 1.274 253 I CA 0.851 62.172 61.300 0.036 0.000 1.301 253 I CB 0.249 38.279 38.000 0.050 0.000 1.105 253 I HN 0.432 nan 8.210 nan 0.000 0.427 254 A N 0.075 122.942 122.820 0.078 0.000 2.413 254 A HA 0.623 4.943 4.320 -0.000 0.000 0.307 254 A C -1.634 176.111 177.584 0.268 0.000 1.087 254 A CA -0.361 51.679 52.037 0.006 0.000 0.750 254 A CB 1.307 19.986 19.000 -0.534 0.000 1.296 254 A HN 0.160 nan 8.150 nan 0.000 0.423 255 F N 1.003 121.042 119.950 0.148 0.000 2.565 255 F HA 0.669 5.196 4.527 -0.000 0.000 0.313 255 F C -1.282 174.539 175.800 0.035 0.000 1.091 255 F CA -0.939 57.145 58.000 0.140 0.000 0.915 255 F CB 1.885 41.058 39.000 0.288 0.000 1.208 255 F HN 0.569 nan 8.300 nan 0.000 0.453 256 L N 4.462 125.408 121.223 -0.462 0.000 2.329 256 L HA 0.759 5.099 4.340 -0.000 0.000 0.279 256 L C -1.055 175.708 176.870 -0.178 0.000 1.014 256 L CA -0.024 54.673 54.840 -0.239 0.000 0.814 256 L CB 1.648 43.541 42.059 -0.278 0.000 1.257 256 L HN 0.542 nan 8.230 nan 0.000 0.424 257 S N 4.595 120.334 115.700 0.065 0.000 2.566 257 S HA 0.628 5.098 4.470 -0.000 0.000 0.273 257 S C -1.193 173.448 174.600 0.068 0.000 1.157 257 S CA -0.686 57.596 58.200 0.137 0.000 0.938 257 S CB 0.765 64.138 63.200 0.289 0.000 1.087 257 S HN 0.608 nan 8.310 nan 0.000 0.474 258 L N 4.133 125.323 121.223 -0.055 0.000 2.305 258 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 258 L C -0.522 176.206 176.870 -0.237 0.000 1.085 258 L CA -0.796 53.937 54.840 -0.179 0.000 0.813 258 L CB 0.976 42.913 42.059 -0.204 0.000 1.157 258 L HN 0.494 nan 8.230 nan 0.000 0.436 259 L N 7.338 128.306 121.223 -0.424 0.000 2.294 259 L HA 0.461 4.801 4.340 -0.000 0.000 0.283 259 L C -2.074 174.575 176.870 -0.369 0.000 1.015 259 L CA -1.620 52.895 54.840 -0.542 0.000 0.831 259 L CB 1.274 42.714 42.059 -1.032 0.000 1.217 259 L HN 0.254 nan 8.230 nan 0.000 0.420 260 P HA 0.060 nan 4.420 nan 0.000 0.237 260 P C -0.326 176.894 177.300 -0.133 0.000 1.723 260 P CA -0.207 62.774 63.100 -0.197 0.000 0.882 260 P CB 0.048 31.653 31.700 -0.159 0.000 1.810 261 L N 0.552 121.667 121.223 -0.179 0.000 2.395 261 L HA 0.567 4.907 4.340 -0.000 0.000 0.269 261 L C -0.060 176.809 176.870 -0.001 0.000 1.133 261 L CA -0.424 54.352 54.840 -0.107 0.000 0.812 261 L CB 0.949 42.858 42.059 -0.250 0.000 1.125 261 L HN 0.047 nan 8.230 nan 0.000 0.452 262 A N 6.450 129.355 122.820 0.143 0.000 2.322 262 A HA 0.529 4.849 4.320 -0.000 0.000 0.327 262 A C -0.051 177.690 177.584 0.261 0.000 1.394 262 A CA -0.661 51.471 52.037 0.159 0.000 0.921 262 A CB -0.175 18.921 19.000 0.160 0.000 1.153 262 A HN 0.824 nan 8.150 nan 0.000 0.523 263 M N 0.852 120.563 119.600 0.185 0.000 2.232 263 M HA 0.200 4.680 4.480 -0.000 0.000 0.321 263 M C 1.082 177.502 176.300 0.200 0.000 1.101 263 M CA 0.315 55.780 55.300 0.275 0.000 1.181 263 M CB 0.471 33.174 32.600 0.171 0.000 1.432 263 M HN 0.650 nan 8.290 nan 0.000 0.457 264 R N 0.582 121.220 120.500 0.229 0.000 2.476 264 R HA 0.300 4.640 4.340 -0.000 0.000 0.276 264 R C -0.491 175.859 176.300 0.084 0.000 0.941 264 R CA 0.130 56.267 56.100 0.060 0.000 1.088 264 R CB 0.392 30.727 30.300 0.058 0.000 1.216 264 R HN 0.682 nan 8.270 nan 0.000 0.533 265 M N -0.022 119.636 119.600 0.095 0.000 2.302 265 M HA -0.201 4.279 4.480 -0.000 0.000 0.200 265 M C 0.183 176.547 176.300 0.106 0.000 0.366 265 M CA 0.674 55.982 55.300 0.015 0.000 0.440 265 M CB -2.828 29.693 32.600 -0.132 0.000 1.475 265 M HN 0.032 nan 8.290 nan 0.000 0.905 266 S N -0.253 115.559 115.700 0.186 0.000 2.596 266 S HA 0.462 4.932 4.470 -0.000 0.000 0.248 266 S C 1.601 176.103 174.600 -0.163 0.000 1.162 266 S CA 0.741 59.135 58.200 0.322 0.000 1.185 266 S CB -0.358 63.096 63.200 0.424 0.000 0.833 266 S HN 0.988 nan 8.310 nan 0.000 0.472 267 G N 3.124 111.505 108.800 -0.699 0.000 2.685 267 G HA2 -0.484 3.476 3.960 -0.000 0.000 0.357 267 G HA3 -0.484 3.476 3.960 -0.000 0.000 0.357 267 G C 0.729 175.347 174.900 -0.470 0.000 1.272 267 G CA 1.147 45.584 45.100 -1.106 0.000 0.972 267 G HN 0.668 nan 8.290 nan 0.000 0.550 268 D N 0.341 120.520 120.400 -0.369 0.000 2.106 268 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 268 D C 2.289 178.578 176.300 -0.018 0.000 0.997 268 D CA 2.055 56.013 54.000 -0.069 0.000 0.834 268 D CB -0.706 40.134 40.800 0.066 0.000 0.956 268 D HN 0.631 nan 8.370 nan 0.000 0.448 269 R N 0.230 120.740 120.500 0.017 0.000 2.091 269 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 269 R C 2.496 178.781 176.300 -0.024 0.000 1.136 269 R CA 1.569 57.672 56.100 0.006 0.000 0.959 269 R CB -0.397 29.901 30.300 -0.004 0.000 0.856 269 R HN 0.448 nan 8.270 nan 0.000 0.437 270 E N 0.551 120.741 120.200 -0.016 0.000 2.110 270 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 270 E C 1.914 178.413 176.600 -0.168 0.000 0.988 270 E CA 1.187 57.597 56.400 0.017 0.000 0.804 270 E CB -0.040 29.654 29.700 -0.011 0.000 0.745 270 E HN 0.352 nan 8.360 nan 0.000 0.458 271 A N 0.343 123.066 122.820 -0.162 0.000 1.908 271 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 271 A C 2.399 179.948 177.584 -0.058 0.000 1.181 271 A CA 1.690 53.611 52.037 -0.194 0.000 0.627 271 A CB -0.761 18.079 19.000 -0.267 0.000 0.818 271 A HN 0.234 nan 8.150 nan 0.000 0.445 272 V N -2.070 117.824 119.914 -0.033 0.000 2.295 272 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 272 V C 2.209 178.237 176.094 -0.110 0.000 1.049 272 V CA 1.920 64.193 62.300 -0.045 0.000 1.024 272 V CB -1.074 30.721 31.823 -0.047 0.000 0.648 272 V HN 0.875 nan 8.190 nan 0.000 0.447 273 W N 0.928 122.015 121.300 -0.356 0.000 2.335 273 W HA -0.190 4.470 4.660 -0.000 0.000 0.311 273 W C 2.543 178.895 176.519 -0.279 0.000 1.213 273 W CA 2.013 59.073 57.345 -0.476 0.000 1.274 273 W CB -0.848 28.337 29.460 -0.458 0.000 1.148 273 W HN 0.400 nan 8.180 nan 0.000 0.498 274 H N -0.936 117.956 119.070 -0.297 0.000 2.319 274 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 274 H C 2.280 177.089 175.328 -0.864 0.000 1.092 274 H CA 1.291 57.022 56.048 -0.528 0.000 1.302 274 H CB -0.397 29.273 29.762 -0.154 0.000 1.373 274 H HN 0.212 nan 8.280 nan 0.000 0.497 275 A N 1.045 123.466 122.820 -0.665 0.000 1.902 275 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 275 A C 2.416 179.762 177.584 -0.397 0.000 1.181 275 A CA 1.224 52.850 52.037 -0.686 0.000 0.623 275 A CB -0.634 18.248 19.000 -0.197 0.000 0.818 275 A HN 0.304 nan 8.150 nan 0.000 0.443 276 I N -0.396 119.963 120.570 -0.351 0.000 2.226 276 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 276 I C 2.272 178.281 176.117 -0.181 0.000 1.100 276 I CA 1.315 62.408 61.300 -0.345 0.000 1.374 276 I CB -0.321 37.366 38.000 -0.521 0.000 1.057 276 I HN 0.310 nan 8.210 nan 0.000 0.413 277 I N 0.170 120.608 120.570 -0.220 0.000 2.252 277 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 277 I C 2.639 178.803 176.117 0.078 0.000 1.102 277 I CA 1.159 62.438 61.300 -0.035 0.000 1.385 277 I CB -0.315 37.572 38.000 -0.189 0.000 1.064 277 I HN 0.102 nan 8.210 nan 0.000 0.414 278 R N 0.961 121.378 120.500 -0.139 0.000 2.120 278 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 278 R C 2.145 178.486 176.300 0.068 0.000 1.123 278 R CA 1.168 57.247 56.100 -0.034 0.000 0.975 278 R CB -0.484 29.685 30.300 -0.219 0.000 0.866 278 R HN 0.288 nan 8.270 nan 0.000 0.446 279 K N 0.267 120.670 120.400 0.006 0.000 2.026 279 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 279 K C 1.413 178.068 176.600 0.093 0.000 1.048 279 K CA 1.616 57.936 56.287 0.055 0.000 0.929 279 K CB -0.049 32.471 32.500 0.033 0.000 0.713 279 K HN 0.091 nan 8.250 nan 0.000 0.439 280 N N 0.132 118.890 118.700 0.096 0.000 2.149 280 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 280 N C 1.229 176.726 175.510 -0.021 0.000 1.019 280 N CA 1.207 54.285 53.050 0.048 0.000 0.857 280 N CB -0.329 38.182 38.487 0.040 0.000 0.997 280 N HN 0.300 nan 8.380 nan 0.000 0.426 281 Y N -0.030 120.273 120.300 0.005 0.000 2.578 281 Y HA 0.127 4.677 4.550 -0.000 0.000 0.297 281 Y C 1.683 177.573 175.900 -0.016 0.000 1.176 281 Y CA 0.548 58.626 58.100 -0.036 0.000 1.315 281 Y CB -0.087 38.336 38.460 -0.062 0.000 1.031 281 Y HN 0.192 nan 8.280 nan 0.000 0.524 282 G N -0.754 108.150 108.800 0.173 0.000 2.159 282 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.227 282 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.227 282 G C 0.262 175.358 174.900 0.327 0.000 0.986 282 G CA -0.199 45.048 45.100 0.245 0.000 0.651 282 G HN 0.573 nan 8.290 nan 0.000 0.523 283 A N 0.375 123.343 122.820 0.247 0.000 2.340 283 A HA 0.778 5.098 4.320 -0.000 0.000 0.268 283 A C 1.461 179.129 177.584 0.141 0.000 1.100 283 A CA 1.043 53.188 52.037 0.181 0.000 0.803 283 A CB 0.758 19.863 19.000 0.175 0.000 1.043 283 A HN 1.558 nan 8.150 nan 0.000 0.488 284 S N 0.407 116.199 115.700 0.153 0.000 2.511 284 S HA 0.266 4.736 4.470 -0.000 0.000 0.214 284 S C 0.228 174.895 174.600 0.112 0.000 0.997 284 S CA 0.242 58.537 58.200 0.158 0.000 0.908 284 S CB -0.182 63.154 63.200 0.226 0.000 0.803 284 S HN 0.788 nan 8.310 nan 0.000 0.504 285 H N -0.467 118.650 119.070 0.078 0.000 2.930 285 H HA 0.691 5.247 4.556 -0.000 0.000 0.371 285 H C -1.942 173.527 175.328 0.234 0.000 1.169 285 H CA -0.866 55.253 56.048 0.118 0.000 1.157 285 H CB 1.491 31.293 29.762 0.066 0.000 1.789 285 H HN 0.221 nan 8.280 nan 0.000 0.547 286 F N 2.298 122.347 119.950 0.165 0.000 2.557 286 F HA 0.516 5.043 4.527 -0.000 0.000 0.316 286 F C -1.354 174.549 175.800 0.172 0.000 1.141 286 F CA -0.877 57.210 58.000 0.145 0.000 0.922 286 F CB 0.900 39.951 39.000 0.086 0.000 1.194 286 F HN 0.461 nan 8.300 nan 0.000 0.443 287 I N 5.873 126.215 120.570 -0.380 0.000 2.575 287 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 287 I C -0.669 175.158 176.117 -0.484 0.000 1.085 287 I CA -0.608 60.572 61.300 -0.200 0.000 1.403 287 I CB 1.206 39.273 38.000 0.112 0.000 1.409 287 I HN 0.329 nan 8.210 nan 0.000 0.557 288 V N 5.760 125.617 119.914 -0.094 0.000 2.501 288 V HA 0.366 4.486 4.120 -0.000 0.000 0.277 288 V C 0.537 176.743 176.094 0.187 0.000 1.004 288 V CA -0.488 61.783 62.300 -0.048 0.000 0.862 288 V CB 0.951 32.695 31.823 -0.132 0.000 1.035 288 V HN 0.973 nan 8.190 nan 0.000 0.448 289 G N 3.033 111.990 108.800 0.262 0.000 2.531 289 G HA2 0.359 4.319 3.960 -0.000 0.000 0.253 289 G HA3 0.359 4.319 3.960 -0.000 0.000 0.253 289 G C -0.052 174.996 174.900 0.246 0.000 1.439 289 G CA -0.691 44.585 45.100 0.294 0.000 1.056 289 G HN 0.552 nan 8.290 nan 0.000 0.555 290 R N -0.011 120.599 120.500 0.183 0.000 2.442 290 R HA 0.131 4.471 4.340 -0.000 0.000 0.291 290 R C -0.183 176.088 176.300 -0.048 0.000 1.069 290 R CA 0.297 56.376 56.100 -0.036 0.000 1.022 290 R CB 0.145 30.413 30.300 -0.054 0.000 0.976 290 R HN 0.584 nan 8.270 nan 0.000 0.443 291 D N 1.809 122.130 120.400 -0.131 0.000 2.686 291 D HA -0.266 4.374 4.640 -0.000 0.000 0.235 291 D C -0.645 175.669 176.300 0.025 0.000 1.160 291 D CA 0.792 54.772 54.000 -0.033 0.000 0.645 291 D CB -1.053 39.742 40.800 -0.008 0.000 1.039 291 D HN 0.508 nan 8.370 nan 0.000 0.423 292 H N 0.539 119.580 119.070 -0.049 0.000 3.070 292 H HA 0.276 4.832 4.556 -0.000 0.000 0.313 292 H C 1.373 176.642 175.328 -0.099 0.000 0.997 292 H CA 1.440 57.462 56.048 -0.043 0.000 1.438 292 H CB 0.257 30.006 29.762 -0.021 0.000 1.455 292 H HN 0.441 nan 8.280 nan 0.000 0.575 293 A N 3.184 125.884 122.820 -0.199 0.000 2.816 293 A HA -0.186 4.134 4.320 -0.000 0.000 0.270 293 A C 1.015 178.526 177.584 -0.122 0.000 1.413 293 A CA 1.215 53.181 52.037 -0.118 0.000 0.866 293 A CB -1.900 17.055 19.000 -0.075 0.000 1.032 293 A HN 0.983 nan 8.150 nan 0.000 0.642 294 G N -0.677 108.074 108.800 -0.082 0.000 2.377 294 G HA2 0.572 4.532 3.960 -0.000 0.000 0.299 294 G HA3 0.572 4.532 3.960 -0.000 0.000 0.299 294 G C -1.192 173.738 174.900 0.050 0.000 1.150 294 G CA -0.810 44.291 45.100 0.001 0.000 0.847 294 G HN 0.295 nan 8.290 nan 0.000 0.501 295 P HA 0.181 nan 4.420 nan 0.000 0.249 295 P C 1.222 178.670 177.300 0.246 0.000 1.583 295 P CA 0.652 63.728 63.100 -0.039 0.000 0.988 295 P CB 0.157 31.557 31.700 -0.500 0.000 1.530 296 G N 1.589 110.571 108.800 0.304 0.000 2.536 296 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 296 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 296 G C -0.586 174.509 174.900 0.324 0.000 1.152 296 G CA -0.115 45.155 45.100 0.284 0.000 0.970 296 G HN 0.404 nan 8.290 nan 0.000 0.549 297 K N 1.326 121.814 120.400 0.148 0.000 2.281 297 K HA 0.461 4.781 4.320 -0.000 0.000 0.242 297 K C 0.484 176.913 176.600 -0.285 0.000 0.971 297 K CA -0.224 55.963 56.287 -0.167 0.000 0.834 297 K CB 1.655 34.102 32.500 -0.089 0.000 1.181 297 K HN 0.899 nan 8.250 nan 0.000 0.435 298 N N -1.139 117.177 118.700 -0.640 0.000 2.413 298 N HA 0.006 4.746 4.740 -0.000 0.000 0.266 298 N C 0.864 176.307 175.510 -0.113 0.000 1.238 298 N CA -0.391 52.437 53.050 -0.370 0.000 0.972 298 N CB 0.928 39.142 38.487 -0.454 0.000 1.210 298 N HN 0.543 nan 8.380 nan 0.000 0.547 299 S N -0.149 115.539 115.700 -0.019 0.000 2.420 299 S HA -0.203 4.267 4.470 -0.000 0.000 0.237 299 S C 1.206 175.794 174.600 -0.020 0.000 1.023 299 S CA 0.951 59.153 58.200 0.004 0.000 0.991 299 S CB -0.428 62.788 63.200 0.028 0.000 0.792 299 S HN 0.605 nan 8.310 nan 0.000 0.488 300 K N 0.738 121.108 120.400 -0.049 0.000 2.458 300 K HA 0.249 4.569 4.320 -0.000 0.000 0.194 300 K C 1.362 177.929 176.600 -0.056 0.000 1.024 300 K CA 0.370 56.630 56.287 -0.045 0.000 1.108 300 K CB -0.244 32.228 32.500 -0.047 0.000 0.846 300 K HN 0.589 nan 8.250 nan 0.000 0.518 301 G N 1.563 110.319 108.800 -0.073 0.000 2.179 301 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 301 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 301 G C 0.188 175.034 174.900 -0.090 0.000 0.977 301 G CA 0.395 45.456 45.100 -0.065 0.000 0.641 301 G HN 0.299 nan 8.290 nan 0.000 0.533 302 V N 0.116 119.946 119.914 -0.139 0.000 2.785 302 V HA 0.653 4.773 4.120 -0.000 0.000 0.300 302 V C 0.056 176.008 176.094 -0.236 0.000 1.062 302 V CA -0.723 61.489 62.300 -0.146 0.000 1.029 302 V CB 1.313 33.059 31.823 -0.128 0.000 1.024 302 V HN 0.154 nan 8.190 nan 0.000 0.477 303 D N 3.786 124.101 120.400 -0.142 0.000 2.382 303 D HA 0.184 4.824 4.640 -0.000 0.000 0.245 303 D C 0.518 176.736 176.300 -0.137 0.000 1.120 303 D CA 0.378 54.321 54.000 -0.096 0.000 0.890 303 D CB 0.997 41.806 40.800 0.015 0.000 1.201 303 D HN 0.625 nan 8.370 nan 0.000 0.433 304 F N 0.401 120.354 119.950 0.004 0.000 2.234 304 F HA -0.018 4.509 4.527 -0.000 0.000 0.296 304 F C 0.502 176.089 175.800 -0.355 0.000 1.089 304 F CA 0.837 58.757 58.000 -0.134 0.000 1.343 304 F CB 0.149 39.106 39.000 -0.070 0.000 1.040 304 F HN 0.303 nan 8.300 nan 0.000 0.498 305 Y N -1.250 119.196 120.300 0.242 0.000 2.581 305 Y HA 0.545 5.095 4.550 -0.000 0.000 0.345 305 Y C 0.570 176.527 175.900 0.095 0.000 1.036 305 Y CA -1.893 56.304 58.100 0.161 0.000 1.042 305 Y CB 0.583 39.136 38.460 0.155 0.000 1.289 305 Y HN -0.211 nan 8.280 nan 0.000 0.471 306 G N 1.604 110.552 108.800 0.247 0.000 2.527 306 G HA2 0.256 4.216 3.960 -0.000 0.000 0.248 306 G HA3 0.256 4.216 3.960 -0.000 0.000 0.248 306 G C -1.661 173.288 174.900 0.082 0.000 1.231 306 G CA -1.146 44.041 45.100 0.146 0.000 0.838 306 G HN 0.483 nan 8.290 nan 0.000 0.570 307 P HA -0.116 nan 4.420 nan 0.000 0.226 307 P C -0.159 176.741 177.300 -0.666 0.000 1.146 307 P CA 1.319 64.211 63.100 -0.345 0.000 0.773 307 P CB 0.063 31.494 31.700 -0.448 0.000 0.772 308 Y N -1.440 118.925 120.300 0.109 0.000 2.738 308 Y HA 0.179 4.729 4.550 -0.000 0.000 0.249 308 Y C 1.488 177.437 175.900 0.083 0.000 1.153 308 Y CA -0.506 57.647 58.100 0.089 0.000 1.165 308 Y CB 0.114 38.617 38.460 0.071 0.000 1.235 308 Y HN -0.196 nan 8.280 nan 0.000 0.559 309 D N 1.041 121.548 120.400 0.178 0.000 2.117 309 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 309 D C 2.240 178.612 176.300 0.120 0.000 0.987 309 D CA 1.512 55.611 54.000 0.165 0.000 0.829 309 D CB -0.082 40.850 40.800 0.219 0.000 0.961 309 D HN 0.376 nan 8.370 nan 0.000 0.460 310 A N 0.619 123.489 122.820 0.083 0.000 1.908 310 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 310 A C 2.128 179.744 177.584 0.053 0.000 1.181 310 A CA 1.579 53.637 52.037 0.035 0.000 0.627 310 A CB -0.649 18.348 19.000 -0.006 0.000 0.818 310 A HN 0.214 nan 8.150 nan 0.000 0.445 311 Q N -0.694 119.169 119.800 0.105 0.000 2.084 311 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 311 Q C 2.039 178.079 176.000 0.067 0.000 0.978 311 Q CA 1.753 57.617 55.803 0.101 0.000 0.844 311 Q CB -0.143 28.700 28.738 0.175 0.000 0.898 311 Q HN 0.801 nan 8.270 nan 0.000 0.426 312 E N 0.432 120.679 120.200 0.078 0.000 2.047 312 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 312 E C 2.035 178.634 176.600 -0.001 0.000 0.987 312 E CA 0.683 57.106 56.400 0.038 0.000 0.799 312 E CB -0.076 29.656 29.700 0.053 0.000 0.752 312 E HN 0.288 nan 8.360 nan 0.000 0.449 313 L N 0.814 122.047 121.223 0.017 0.000 2.046 313 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 313 L C 2.402 179.283 176.870 0.018 0.000 1.077 313 L CA 1.081 55.914 54.840 -0.012 0.000 0.747 313 L CB -0.161 41.942 42.059 0.073 0.000 0.896 313 L HN 0.097 nan 8.230 nan 0.000 0.432 314 V N 0.044 120.001 119.914 0.071 0.000 2.407 314 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 314 V C 2.460 178.590 176.094 0.060 0.000 1.055 314 V CA 1.906 64.269 62.300 0.105 0.000 1.049 314 V CB -0.338 31.527 31.823 0.069 0.000 0.662 314 V HN 0.492 nan 8.190 nan 0.000 0.455 315 E N 1.172 121.377 120.200 0.009 0.000 2.106 315 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 315 E C 2.259 178.834 176.600 -0.042 0.000 0.984 315 E CA 1.743 58.131 56.400 -0.020 0.000 0.806 315 E CB -0.398 29.290 29.700 -0.020 0.000 0.750 315 E HN 0.700 nan 8.360 nan 0.000 0.458 316 S N -1.200 114.438 115.700 -0.103 0.000 2.453 316 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 316 S C 1.562 176.056 174.600 -0.176 0.000 1.005 316 S CA 0.739 58.827 58.200 -0.186 0.000 0.949 316 S CB -0.575 62.424 63.200 -0.336 0.000 0.774 316 S HN 0.445 nan 8.310 nan 0.000 0.510 317 Y N 1.448 121.769 120.300 0.034 0.000 2.485 317 Y HA 0.368 4.918 4.550 -0.000 0.000 0.260 317 Y C 2.079 177.995 175.900 0.026 0.000 1.173 317 Y CA -0.386 57.740 58.100 0.045 0.000 1.252 317 Y CB 0.090 38.572 38.460 0.035 0.000 1.123 317 Y HN 0.208 nan 8.280 nan 0.000 0.524 318 K N 0.717 121.170 120.400 0.088 0.000 2.097 318 K HA -0.306 4.014 4.320 -0.000 0.000 0.214 318 K C 0.845 177.367 176.600 -0.130 0.000 1.052 318 K CA 2.439 58.680 56.287 -0.076 0.000 0.932 318 K CB -0.266 32.085 32.500 -0.248 0.000 0.716 318 K HN 0.481 nan 8.250 nan 0.000 0.455 319 H N -0.802 118.315 119.070 0.079 0.000 2.555 319 H HA 0.015 4.571 4.556 -0.000 0.000 0.269 319 H C 0.983 176.356 175.328 0.076 0.000 0.988 319 H CA 1.199 57.285 56.048 0.063 0.000 1.178 319 H CB 0.311 30.103 29.762 0.050 0.000 1.373 319 H HN 0.578 nan 8.280 nan 0.000 0.588 320 E N -0.137 120.174 120.200 0.186 0.000 2.601 320 E HA 0.086 4.436 4.350 -0.000 0.000 0.219 320 E C 0.943 177.636 176.600 0.154 0.000 0.964 320 E CA 0.006 56.500 56.400 0.158 0.000 1.050 320 E CB 0.042 29.838 29.700 0.160 0.000 1.068 320 E HN 0.331 nan 8.360 nan 0.000 0.496 321 L N 0.995 122.292 121.223 0.123 0.000 2.270 321 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 321 L C 0.590 177.516 176.870 0.093 0.000 1.104 321 L CA 0.987 55.886 54.840 0.098 0.000 0.804 321 L CB -0.165 41.926 42.059 0.055 0.000 0.937 321 L HN 0.222 nan 8.230 nan 0.000 0.450 322 D N 0.054 120.496 120.400 0.069 0.000 2.911 322 D HA -0.257 4.383 4.640 -0.000 0.000 0.227 322 D C -0.198 176.117 176.300 0.026 0.000 1.164 322 D CA 0.693 54.725 54.000 0.053 0.000 0.782 322 D CB -0.782 40.068 40.800 0.083 0.000 1.094 322 D HN 0.328 nan 8.370 nan 0.000 0.425 323 I N -0.521 120.050 120.570 0.001 0.000 2.610 323 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 323 I C -0.550 175.529 176.117 -0.064 0.000 1.163 323 I CA -0.821 60.464 61.300 -0.026 0.000 1.044 323 I CB 1.476 39.483 38.000 0.012 0.000 1.251 323 I HN -0.116 nan 8.210 nan 0.000 0.424 324 E N 5.520 125.601 120.200 -0.199 0.000 2.344 324 E HA 0.251 4.601 4.350 -0.000 0.000 0.270 324 E C -1.056 175.503 176.600 -0.068 0.000 1.021 324 E CA -0.267 55.997 56.400 -0.227 0.000 0.887 324 E CB 1.661 31.055 29.700 -0.510 0.000 0.997 324 E HN 0.413 nan 8.360 nan 0.000 0.429 325 V N 4.663 124.580 119.914 0.006 0.000 2.407 325 V HA 0.103 4.223 4.120 -0.000 0.000 0.278 325 V C 0.021 176.149 176.094 0.056 0.000 1.037 325 V CA -0.562 61.784 62.300 0.077 0.000 0.900 325 V CB 1.627 33.494 31.823 0.073 0.000 0.983 325 V HN 0.392 nan 8.190 nan 0.000 0.459 326 V N 8.609 128.576 119.914 0.090 0.000 2.288 326 V HA 0.287 4.407 4.120 -0.000 0.000 0.266 326 V C -1.903 174.201 176.094 0.016 0.000 1.048 326 V CA -1.504 60.824 62.300 0.046 0.000 0.842 326 V CB 1.084 32.990 31.823 0.139 0.000 1.064 326 V HN 0.744 nan 8.190 nan 0.000 0.472 327 P HA 0.422 nan 4.420 nan 0.000 0.278 327 P C -1.124 176.072 177.300 -0.172 0.000 1.238 327 P CA -0.230 62.852 63.100 -0.030 0.000 0.794 327 P CB 1.169 32.844 31.700 -0.041 0.000 0.955 328 F N 1.549 121.546 119.950 0.078 0.000 2.578 328 F HA 0.401 4.928 4.527 -0.000 0.000 0.311 328 F C 0.589 176.488 175.800 0.165 0.000 1.094 328 F CA -0.718 57.336 58.000 0.090 0.000 0.923 328 F CB 1.960 41.014 39.000 0.090 0.000 1.230 328 F HN 0.139 nan 8.300 nan 0.000 0.450 329 R N 1.270 121.970 120.500 0.333 0.000 2.607 329 R HA 0.598 4.938 4.340 -0.000 0.000 0.261 329 R C -0.547 175.968 176.300 0.359 0.000 1.051 329 R CA -1.301 54.989 56.100 0.317 0.000 1.110 329 R CB 0.210 30.555 30.300 0.075 0.000 1.158 329 R HN 0.621 nan 8.270 nan 0.000 0.543 330 M N 1.028 120.856 119.600 0.381 0.000 2.563 330 M HA -0.030 4.450 4.480 -0.000 0.000 0.423 330 M C -1.122 175.297 176.300 0.197 0.000 1.706 330 M CA 0.520 55.971 55.300 0.252 0.000 1.001 330 M CB -0.182 32.556 32.600 0.231 0.000 2.123 330 M HN 0.315 nan 8.290 nan 0.000 0.494 331 V N 6.474 126.482 119.914 0.157 0.000 2.488 331 V HA 0.438 4.558 4.120 -0.000 0.000 0.277 331 V C 0.543 176.757 176.094 0.201 0.000 1.046 331 V CA -0.037 62.350 62.300 0.145 0.000 0.986 331 V CB 1.001 32.836 31.823 0.020 0.000 0.989 331 V HN 0.951 nan 8.190 nan 0.000 0.475 332 T N 4.185 118.882 114.554 0.238 0.000 2.864 332 T HA 0.516 4.866 4.350 -0.000 0.000 0.289 332 T C -1.360 173.467 174.700 0.212 0.000 1.082 332 T CA -0.441 61.817 62.100 0.264 0.000 1.009 332 T CB 1.358 70.313 68.868 0.146 0.000 1.234 332 T HN 0.459 nan 8.240 nan 0.000 0.526 333 Y N 1.939 122.147 120.300 -0.153 0.000 2.310 333 Y HA 0.618 5.168 4.550 -0.000 0.000 0.326 333 Y C -0.753 174.859 175.900 -0.480 0.000 1.151 333 Y CA -1.263 56.446 58.100 -0.652 0.000 1.195 333 Y CB 0.581 38.511 38.460 -0.884 0.000 1.210 333 Y HN 0.451 nan 8.280 nan 0.000 0.483 334 L N 9.715 130.175 121.223 -1.272 0.000 2.356 334 L HA 0.290 4.630 4.340 -0.000 0.000 0.264 334 L C -1.931 174.134 176.870 -1.343 0.000 1.029 334 L CA -1.835 52.419 54.840 -0.978 0.000 0.897 334 L CB 1.222 42.974 42.059 -0.512 0.000 1.256 334 L HN 0.548 nan 8.230 nan 0.000 0.444 335 P HA -0.220 nan 4.420 nan 0.000 0.206 335 P C 0.823 177.838 177.300 -0.475 0.000 1.142 335 P CA 1.310 63.921 63.100 -0.815 0.000 0.946 335 P CB 0.247 31.670 31.700 -0.461 0.000 0.777 336 D N -0.726 119.477 120.400 -0.328 0.000 2.332 336 D HA -0.194 4.446 4.640 -0.000 0.000 0.209 336 D C 1.207 177.396 176.300 -0.185 0.000 0.988 336 D CA 1.224 55.100 54.000 -0.207 0.000 0.912 336 D CB -0.425 40.274 40.800 -0.167 0.000 0.899 336 D HN 0.528 nan 8.370 nan 0.000 0.477 337 E N -0.498 119.555 120.200 -0.245 0.000 2.601 337 E HA 0.037 4.387 4.350 -0.000 0.000 0.219 337 E C -0.440 176.069 176.600 -0.152 0.000 0.964 337 E CA -0.315 55.982 56.400 -0.171 0.000 1.050 337 E CB 0.678 30.282 29.700 -0.159 0.000 1.068 337 E HN -0.100 nan 8.360 nan 0.000 0.496 338 D N 2.116 122.385 120.400 -0.218 0.000 3.205 338 D HA -0.192 4.448 4.640 -0.000 0.000 0.227 338 D C -0.771 175.540 176.300 0.017 0.000 1.171 338 D CA 1.315 55.287 54.000 -0.047 0.000 0.929 338 D CB -0.622 40.209 40.800 0.051 0.000 0.900 338 D HN 0.426 nan 8.370 nan 0.000 0.404 339 R N -0.072 120.399 120.500 -0.048 0.000 2.825 339 R HA 0.518 4.858 4.340 -0.000 0.000 0.274 339 R C -1.550 174.740 176.300 -0.017 0.000 1.026 339 R CA -1.017 55.119 56.100 0.061 0.000 0.867 339 R CB 0.266 30.577 30.300 0.019 0.000 1.268 339 R HN -0.043 nan 8.270 nan 0.000 0.491 340 Y N 0.361 120.723 120.300 0.103 0.000 2.488 340 Y HA 0.916 5.466 4.550 -0.000 0.000 0.325 340 Y C 0.243 176.163 175.900 0.034 0.000 1.204 340 Y CA 0.103 58.260 58.100 0.095 0.000 1.229 340 Y CB 2.507 41.026 38.460 0.099 0.000 1.274 340 Y HN 0.997 nan 8.280 nan 0.000 0.493 341 A N 1.396 124.336 122.820 0.201 0.000 2.599 341 A HA 0.588 4.908 4.320 -0.000 0.000 0.294 341 A C -3.218 174.448 177.584 0.136 0.000 1.055 341 A CA -1.715 50.400 52.037 0.130 0.000 0.683 341 A CB 0.918 19.953 19.000 0.058 0.000 1.278 341 A HN 0.401 nan 8.150 nan 0.000 0.412 342 P HA 0.170 nan 4.420 nan 0.000 0.267 342 P C 0.866 178.227 177.300 0.102 0.000 1.205 342 P CA -0.117 63.080 63.100 0.162 0.000 0.765 342 P CB 0.473 32.277 31.700 0.174 0.000 0.828 343 I N 3.950 124.585 120.570 0.108 0.000 2.567 343 I HA -0.214 3.956 4.170 -0.000 0.000 0.257 343 I C 1.510 177.653 176.117 0.044 0.000 1.184 343 I CA 1.576 62.921 61.300 0.074 0.000 1.451 343 I CB -0.621 37.437 38.000 0.097 0.000 1.089 343 I HN 0.360 nan 8.210 nan 0.000 0.441 344 D N 0.501 120.923 120.400 0.038 0.000 2.350 344 D HA -0.242 4.398 4.640 -0.000 0.000 0.216 344 D C 1.251 177.547 176.300 -0.005 0.000 0.968 344 D CA 0.914 54.913 54.000 -0.001 0.000 0.894 344 D CB -0.504 40.276 40.800 -0.033 0.000 0.909 344 D HN 0.695 nan 8.370 nan 0.000 0.520 345 Q N 0.451 120.255 119.800 0.008 0.000 2.263 345 Q HA 0.425 4.765 4.340 -0.000 0.000 0.337 345 Q C 0.538 176.535 176.000 -0.005 0.000 0.906 345 Q CA -0.529 55.273 55.803 -0.002 0.000 1.124 345 Q CB -0.189 28.549 28.738 0.001 0.000 1.255 345 Q HN 0.516 nan 8.270 nan 0.000 0.435 346 I N -5.139 115.427 120.570 -0.008 0.000 3.981 346 I HA 0.474 4.644 4.170 -0.000 0.000 0.248 346 I C -0.162 175.943 176.117 -0.019 0.000 0.862 346 I CA -0.594 60.695 61.300 -0.019 0.000 1.956 346 I CB 0.078 38.062 38.000 -0.028 0.000 1.107 346 I HN 0.071 nan 8.210 nan 0.000 0.394 347 D N 1.177 121.562 120.400 -0.025 0.000 3.996 347 D HA -0.301 4.339 4.640 -0.000 0.000 0.140 347 D C 0.739 177.024 176.300 -0.025 0.000 0.829 347 D CA 3.727 57.713 54.000 -0.023 0.000 1.111 347 D CB -1.520 39.275 40.800 -0.008 0.000 0.516 347 D HN 1.283 nan 8.370 nan 0.000 0.517 348 T N -1.370 113.174 114.554 -0.018 0.000 5.060 348 T HA -0.257 4.093 4.350 -0.000 0.000 0.309 348 T C 1.186 175.874 174.700 -0.021 0.000 1.248 348 T CA 2.762 64.852 62.100 -0.017 0.000 2.322 348 T CB -2.222 66.634 68.868 -0.020 0.000 1.982 348 T HN 1.002 nan 8.240 nan 0.000 0.955 349 T N -0.575 113.965 114.554 -0.023 0.000 10.732 349 T HA -0.309 4.041 4.350 -0.000 0.000 0.396 349 T C 1.409 176.088 174.700 -0.035 0.000 1.605 349 T CA 2.091 64.175 62.100 -0.026 0.000 2.571 349 T CB -1.110 67.746 68.868 -0.020 0.000 2.779 349 T HN 0.683 nan 8.240 nan 0.000 1.025 350 K N 0.957 121.337 120.400 -0.034 0.000 2.218 350 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 350 K C 0.550 177.119 176.600 -0.052 0.000 1.046 350 K CA 1.262 57.525 56.287 -0.039 0.000 0.933 350 K CB -0.089 32.390 32.500 -0.035 0.000 0.728 350 K HN 0.499 nan 8.250 nan 0.000 0.454 351 T N 0.571 115.090 114.554 -0.059 0.000 2.861 351 T HA 0.269 4.619 4.350 -0.000 0.000 0.287 351 T C -0.722 173.923 174.700 -0.091 0.000 1.003 351 T CA -0.790 61.260 62.100 -0.083 0.000 0.977 351 T CB 2.475 71.290 68.868 -0.089 0.000 0.996 351 T HN 0.065 nan 8.240 nan 0.000 0.448 352 R N 2.208 122.637 120.500 -0.119 0.000 2.265 352 R HA 0.561 4.901 4.340 -0.000 0.000 0.319 352 R C 0.341 176.532 176.300 -0.181 0.000 1.006 352 R CA -0.389 55.636 56.100 -0.125 0.000 0.880 352 R CB 0.523 30.751 30.300 -0.120 0.000 1.077 352 R HN 0.858 nan 8.270 nan 0.000 0.454 353 T N 1.117 115.583 114.554 -0.146 0.000 2.893 353 T HA 0.612 4.962 4.350 -0.000 0.000 0.279 353 T C -0.038 174.567 174.700 -0.158 0.000 0.991 353 T CA -0.885 61.111 62.100 -0.174 0.000 0.950 353 T CB 1.103 69.920 68.868 -0.085 0.000 1.223 353 T HN 0.423 nan 8.240 nan 0.000 0.585 354 L N 0.716 121.862 121.223 -0.128 0.000 2.549 354 L HA 0.535 4.875 4.340 -0.000 0.000 0.259 354 L C -1.334 175.612 176.870 0.127 0.000 0.934 354 L CA -0.876 53.935 54.840 -0.048 0.000 0.865 354 L CB 2.371 44.284 42.059 -0.243 0.000 1.352 354 L HN 0.757 nan 8.230 nan 0.000 0.410 355 N N 3.792 122.627 118.700 0.226 0.000 2.549 355 N HA 0.402 5.142 4.740 -0.000 0.000 0.290 355 N C -1.387 174.285 175.510 0.270 0.000 1.122 355 N CA -0.348 52.884 53.050 0.303 0.000 0.885 355 N CB 1.993 40.603 38.487 0.206 0.000 1.455 355 N HN 0.524 nan 8.380 nan 0.000 0.521 356 I N 2.927 123.677 120.570 0.299 0.000 2.256 356 I HA 0.069 4.239 4.170 -0.000 0.000 0.294 356 I C 1.102 177.232 176.117 0.022 0.000 1.127 356 I CA -0.408 60.888 61.300 -0.007 0.000 1.247 356 I CB 0.243 37.908 38.000 -0.558 0.000 1.460 356 I HN 0.436 nan 8.210 nan 0.000 0.511 357 S N 3.590 119.325 115.700 0.058 0.000 2.566 357 S HA 0.066 4.536 4.470 -0.000 0.000 0.280 357 S C 1.566 176.198 174.600 0.053 0.000 1.343 357 S CA -0.134 58.120 58.200 0.090 0.000 1.036 357 S CB 1.328 64.573 63.200 0.074 0.000 0.866 357 S HN 0.753 nan 8.310 nan 0.000 0.526 358 G N 1.417 110.287 108.800 0.116 0.000 2.469 358 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.220 358 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.220 358 G C 1.258 176.185 174.900 0.046 0.000 1.136 358 G CA 1.281 46.447 45.100 0.109 0.000 0.759 358 G HN 0.756 nan 8.290 nan 0.000 0.562 359 T N 0.566 115.146 114.554 0.043 0.000 2.486 359 T HA -0.193 4.157 4.350 -0.000 0.000 0.257 359 T C 2.084 176.777 174.700 -0.011 0.000 1.175 359 T CA 1.526 63.639 62.100 0.023 0.000 1.207 359 T CB -0.368 68.516 68.868 0.027 0.000 0.864 359 T HN 0.336 nan 8.240 nan 0.000 0.405 360 E N 0.663 120.844 120.200 -0.032 0.000 2.273 360 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 360 E C 2.126 178.652 176.600 -0.124 0.000 1.002 360 E CA 0.723 57.080 56.400 -0.072 0.000 0.828 360 E CB -0.274 29.380 29.700 -0.078 0.000 0.747 360 E HN 0.304 nan 8.360 nan 0.000 0.491 361 L N 1.121 122.263 121.223 -0.135 0.000 2.056 361 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 361 L C 2.298 179.116 176.870 -0.087 0.000 1.078 361 L CA 1.492 56.226 54.840 -0.177 0.000 0.749 361 L CB -0.334 41.647 42.059 -0.129 0.000 0.901 361 L HN -0.051 nan 8.230 nan 0.000 0.433 362 R N -0.276 120.201 120.500 -0.037 0.000 2.073 362 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 362 R C 2.324 178.599 176.300 -0.042 0.000 1.134 362 R CA 1.381 57.469 56.100 -0.020 0.000 0.952 362 R CB -0.971 29.330 30.300 0.002 0.000 0.850 362 R HN 0.424 nan 8.270 nan 0.000 0.433 363 R N 0.986 121.456 120.500 -0.050 0.000 2.112 363 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 363 R C 2.320 178.575 176.300 -0.076 0.000 1.137 363 R CA 1.849 57.914 56.100 -0.059 0.000 0.944 363 R CB -0.106 30.159 30.300 -0.058 0.000 0.857 363 R HN 0.189 nan 8.270 nan 0.000 0.435 364 R N -0.018 120.425 120.500 -0.094 0.000 2.092 364 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 364 R C 2.410 178.659 176.300 -0.084 0.000 1.119 364 R CA 0.986 57.026 56.100 -0.101 0.000 0.970 364 R CB -0.184 30.036 30.300 -0.135 0.000 0.864 364 R HN 0.286 nan 8.270 nan 0.000 0.440 365 L N -0.021 121.159 121.223 -0.072 0.000 2.141 365 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 365 L C 2.596 179.433 176.870 -0.055 0.000 1.094 365 L CA 1.208 56.018 54.840 -0.051 0.000 0.763 365 L CB -0.248 41.794 42.059 -0.028 0.000 0.908 365 L HN 0.167 nan 8.230 nan 0.000 0.437 366 R N 0.032 120.494 120.500 -0.063 0.000 2.246 366 R HA -0.039 4.301 4.340 -0.000 0.000 0.199 366 R C 1.417 177.650 176.300 -0.113 0.000 0.984 366 R CA 0.798 56.849 56.100 -0.080 0.000 1.015 366 R CB 0.379 30.637 30.300 -0.069 0.000 0.930 366 R HN 0.348 nan 8.270 nan 0.000 0.475 367 V N -3.466 116.389 119.914 -0.100 0.000 3.276 367 V HA 0.443 4.563 4.120 -0.000 0.000 0.319 367 V C 0.698 176.737 176.094 -0.091 0.000 1.427 367 V CA 0.273 62.508 62.300 -0.107 0.000 1.102 367 V CB 0.327 32.091 31.823 -0.097 0.000 1.020 367 V HN 0.262 nan 8.190 nan 0.000 0.456 368 G N 0.349 109.100 108.800 -0.081 0.000 2.187 368 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.261 368 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.261 368 G C 0.726 175.587 174.900 -0.065 0.000 1.000 368 G CA 0.428 45.488 45.100 -0.067 0.000 0.718 368 G HN 1.555 nan 8.290 nan 0.000 0.519 369 G N -0.675 108.080 108.800 -0.074 0.000 2.554 369 G HA2 0.440 4.400 3.960 -0.000 0.000 0.238 369 G HA3 0.440 4.400 3.960 -0.000 0.000 0.238 369 G C 0.010 174.860 174.900 -0.083 0.000 1.259 369 G CA 0.000 45.054 45.100 -0.077 0.000 0.843 369 G HN 0.362 nan 8.290 nan 0.000 0.582 370 E N -0.200 119.951 120.200 -0.081 0.000 2.259 370 E HA 0.272 4.622 4.350 -0.000 0.000 0.281 370 E C 0.099 176.620 176.600 -0.133 0.000 1.037 370 E CA -0.096 56.252 56.400 -0.087 0.000 0.854 370 E CB 0.725 30.385 29.700 -0.068 0.000 1.051 370 E HN 0.285 nan 8.360 nan 0.000 0.409 371 I N 6.810 127.292 120.570 -0.146 0.000 2.307 371 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 371 I C -1.873 174.090 176.117 -0.258 0.000 1.021 371 I CA -2.245 58.920 61.300 -0.225 0.000 1.224 371 I CB 1.066 38.963 38.000 -0.171 0.000 1.376 371 I HN 0.402 nan 8.210 nan 0.000 0.470 372 P HA -0.174 nan 4.420 nan 0.000 0.264 372 P C 0.706 177.713 177.300 -0.488 0.000 1.139 372 P CA 0.420 63.156 63.100 -0.608 0.000 0.754 372 P CB 0.551 31.428 31.700 -1.371 0.000 0.737 373 E N 2.524 122.545 120.200 -0.299 0.000 2.153 373 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 373 E C 1.766 178.260 176.600 -0.177 0.000 0.988 373 E CA 1.329 57.630 56.400 -0.165 0.000 0.811 373 E CB -0.234 29.438 29.700 -0.047 0.000 0.746 373 E HN 0.699 nan 8.360 nan 0.000 0.466 374 W N -0.415 120.793 121.300 -0.154 0.000 2.436 374 W HA -0.109 4.551 4.660 -0.000 0.000 0.284 374 W C 1.865 178.252 176.519 -0.221 0.000 1.225 374 W CA 0.107 57.270 57.345 -0.305 0.000 1.271 374 W CB -1.350 27.688 29.460 -0.704 0.000 1.114 374 W HN -0.067 nan 8.180 nan 0.000 0.559 375 F N 2.388 121.899 119.950 -0.732 0.000 2.075 375 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 375 F C 1.194 176.876 175.800 -0.197 0.000 1.113 375 F CA 2.102 59.796 58.000 -0.511 0.000 1.218 375 F CB -0.384 38.046 39.000 -0.951 0.000 0.984 375 F HN -0.163 nan 8.300 nan 0.000 0.472 376 S N -2.331 113.199 115.700 -0.284 0.000 2.579 376 S HA 0.427 4.897 4.470 -0.000 0.000 0.272 376 S C -1.496 173.044 174.600 -0.099 0.000 1.141 376 S CA -0.750 57.343 58.200 -0.178 0.000 0.843 376 S CB 0.380 63.597 63.200 0.028 0.000 1.122 376 S HN 0.044 nan 8.310 nan 0.000 0.468 377 Y N 2.767 123.052 120.300 -0.026 0.000 2.480 377 Y HA 0.219 4.769 4.550 -0.000 0.000 0.338 377 Y C -0.936 174.963 175.900 -0.002 0.000 1.220 377 Y CA -1.247 56.844 58.100 -0.015 0.000 1.430 377 Y CB 0.075 38.524 38.460 -0.019 0.000 1.311 377 Y HN 0.522 nan 8.280 nan 0.000 0.575 378 P HA -0.194 nan 4.420 nan 0.000 0.214 378 P C 0.458 177.802 177.300 0.074 0.000 1.162 378 P CA 2.043 65.184 63.100 0.069 0.000 0.879 378 P CB 0.279 32.006 31.700 0.044 0.000 0.786 379 E N 0.049 120.299 120.200 0.084 0.000 2.219 379 E HA -0.121 4.229 4.350 -0.000 0.000 0.198 379 E C 2.108 178.731 176.600 0.038 0.000 0.998 379 E CA 1.007 57.436 56.400 0.049 0.000 0.818 379 E CB -1.296 28.425 29.700 0.036 0.000 0.741 379 E HN 0.117 nan 8.360 nan 0.000 0.477 380 V N 0.691 120.646 119.914 0.067 0.000 2.302 380 V HA -0.204 3.916 4.120 -0.000 0.000 0.243 380 V C 2.265 178.397 176.094 0.062 0.000 1.036 380 V CA 1.330 63.658 62.300 0.048 0.000 1.020 380 V CB -0.321 31.552 31.823 0.083 0.000 0.657 380 V HN 0.177 nan 8.190 nan 0.000 0.453 381 V N 0.360 120.330 119.914 0.093 0.000 2.392 381 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 381 V C 2.422 178.539 176.094 0.039 0.000 1.059 381 V CA 2.395 64.742 62.300 0.079 0.000 1.051 381 V CB -0.812 31.048 31.823 0.061 0.000 0.658 381 V HN 0.575 nan 8.190 nan 0.000 0.455 382 K N 0.236 120.654 120.400 0.029 0.000 2.032 382 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 382 K C 2.126 178.730 176.600 0.007 0.000 1.048 382 K CA 1.996 58.292 56.287 0.014 0.000 0.927 382 K CB -0.282 32.226 32.500 0.013 0.000 0.712 382 K HN 0.433 nan 8.250 nan 0.000 0.441 383 I N 1.215 121.787 120.570 0.003 0.000 2.286 383 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 383 I C 2.237 178.348 176.117 -0.009 0.000 1.115 383 I CA 1.000 62.294 61.300 -0.010 0.000 1.392 383 I CB -0.158 37.825 38.000 -0.029 0.000 1.065 383 I HN 0.224 nan 8.210 nan 0.000 0.418 384 L N 0.060 121.285 121.223 0.003 0.000 2.044 384 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 384 L C 2.775 179.649 176.870 0.007 0.000 1.075 384 L CA 1.297 56.143 54.840 0.010 0.000 0.747 384 L CB -0.516 41.572 42.059 0.048 0.000 0.903 384 L HN 0.120 nan 8.230 nan 0.000 0.435 385 R N -0.039 120.465 120.500 0.006 0.000 2.091 385 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 385 R C 2.183 178.479 176.300 -0.006 0.000 1.136 385 R CA 1.738 57.836 56.100 -0.003 0.000 0.959 385 R CB -0.386 29.910 30.300 -0.007 0.000 0.856 385 R HN 0.421 nan 8.270 nan 0.000 0.437 386 E N 0.307 120.504 120.200 -0.005 0.000 2.153 386 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 386 E C 1.202 177.796 176.600 -0.009 0.000 0.988 386 E CA 1.344 57.739 56.400 -0.007 0.000 0.811 386 E CB 0.172 29.868 29.700 -0.007 0.000 0.746 386 E HN 0.182 nan 8.360 nan 0.000 0.466 387 S N -0.074 115.621 115.700 -0.009 0.000 2.486 387 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 387 S C -0.066 174.529 174.600 -0.007 0.000 1.011 387 S CA 0.021 58.215 58.200 -0.010 0.000 0.921 387 S CB 0.232 63.427 63.200 -0.010 0.000 0.785 387 S HN 0.210 nan 8.310 nan 0.000 0.517 388 N N 1.759 120.456 118.700 -0.005 0.000 2.790 388 N HA 0.286 5.026 4.740 -0.000 0.000 0.256 388 N C -3.020 172.485 175.510 -0.008 0.000 1.409 388 N CA -1.203 51.845 53.050 -0.003 0.000 0.799 388 N CB 1.515 40.003 38.487 0.001 0.000 1.170 388 N HN 0.191 nan 8.380 nan 0.000 0.507 389 P HA 0.143 nan 4.420 nan 0.000 0.270 389 P C -2.600 174.684 177.300 -0.028 0.000 1.223 389 P CA -0.794 62.297 63.100 -0.014 0.000 0.785 389 P CB 0.420 32.117 31.700 -0.005 0.000 0.923 390 P HA 0.143 nan 4.420 nan 0.000 0.274 390 P C 1.125 178.363 177.300 -0.105 0.000 1.246 390 P CA -0.298 62.756 63.100 -0.076 0.000 0.795 390 P CB 0.705 32.361 31.700 -0.073 0.000 1.006 391 R N 1.377 121.758 120.500 -0.198 0.000 2.113 391 R HA -0.139 4.201 4.340 -0.000 0.000 0.244 391 R C -0.490 175.676 176.300 -0.223 0.000 1.142 391 R CA 2.217 58.102 56.100 -0.359 0.000 0.953 391 R CB -2.661 27.256 30.300 -0.638 0.000 0.860 391 R HN 0.549 nan 8.270 nan 0.000 0.438 392 P HA -0.119 nan 4.420 nan 0.000 0.227 392 P C 0.280 177.603 177.300 0.039 0.000 1.145 392 P CA 1.421 64.498 63.100 -0.039 0.000 0.769 392 P CB -0.048 31.621 31.700 -0.051 0.000 0.769 393 K N -1.392 119.023 120.400 0.026 0.000 2.438 393 K HA 0.165 4.485 4.320 -0.000 0.000 0.206 393 K C 0.846 177.489 176.600 0.072 0.000 1.081 393 K CA -0.121 56.194 56.287 0.047 0.000 1.053 393 K CB 0.628 33.138 32.500 0.017 0.000 0.908 393 K HN 0.244 nan 8.250 nan 0.000 0.556 394 Q N -0.020 119.854 119.800 0.123 0.000 2.260 394 Q HA 0.300 4.640 4.340 -0.000 0.000 0.238 394 Q C 0.360 176.533 176.000 0.288 0.000 0.948 394 Q CA -0.544 55.376 55.803 0.195 0.000 0.895 394 Q CB 1.445 30.319 28.738 0.227 0.000 1.218 394 Q HN 0.171 nan 8.270 nan 0.000 0.470 395 G N 0.389 109.300 108.800 0.186 0.000 2.535 395 G HA2 0.653 4.613 3.960 -0.000 0.000 0.303 395 G HA3 0.653 4.613 3.960 -0.000 0.000 0.303 395 G C -0.940 174.032 174.900 0.120 0.000 1.237 395 G CA -0.276 44.832 45.100 0.013 0.000 0.986 395 G HN 0.552 nan 8.290 nan 0.000 0.494 396 F N -2.831 117.116 119.950 -0.004 0.000 2.900 396 F HA 0.744 5.271 4.527 -0.000 0.000 0.321 396 F C -0.854 174.956 175.800 0.017 0.000 1.160 396 F CA -1.592 56.383 58.000 -0.042 0.000 0.890 396 F CB 0.975 39.733 39.000 -0.404 0.000 1.334 396 F HN 0.509 nan 8.300 nan 0.000 0.459 397 S N 1.536 117.504 115.700 0.447 0.000 2.541 397 S HA 0.818 5.288 4.470 -0.000 0.000 0.280 397 S C -1.574 173.309 174.600 0.473 0.000 1.112 397 S CA -0.618 57.805 58.200 0.371 0.000 0.925 397 S CB 1.857 65.197 63.200 0.232 0.000 1.067 397 S HN 0.576 nan 8.310 nan 0.000 0.479 398 I N 2.871 123.690 120.570 0.416 0.000 2.382 398 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 398 I C -0.623 175.631 176.117 0.228 0.000 1.002 398 I CA -0.660 60.829 61.300 0.315 0.000 1.135 398 I CB 1.368 39.567 38.000 0.333 0.000 1.288 398 I HN 0.286 nan 8.210 nan 0.000 0.448 399 V N 6.709 126.711 119.914 0.146 0.000 2.370 399 V HA 0.317 4.437 4.120 -0.000 0.000 0.279 399 V C 0.530 176.641 176.094 0.027 0.000 1.029 399 V CA -0.715 61.632 62.300 0.079 0.000 0.870 399 V CB 1.777 33.573 31.823 -0.045 0.000 0.984 399 V HN 0.416 nan 8.190 nan 0.000 0.451 400 L N 5.430 126.677 121.223 0.040 0.000 2.485 400 L HA 0.262 4.602 4.340 -0.000 0.000 0.279 400 L C 1.388 178.243 176.870 -0.024 0.000 1.124 400 L CA 0.197 55.044 54.840 0.011 0.000 0.888 400 L CB -0.177 41.895 42.059 0.020 0.000 1.217 400 L HN 0.833 nan 8.230 nan 0.000 0.464 401 G N 2.711 111.486 108.800 -0.041 0.000 2.760 401 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.236 401 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.236 401 G C 0.896 175.766 174.900 -0.050 0.000 1.243 401 G CA -0.362 44.702 45.100 -0.061 0.000 0.850 401 G HN 0.682 nan 8.290 nan 0.000 0.595 402 N N 0.015 118.680 118.700 -0.058 0.000 2.142 402 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 402 N C 2.702 178.193 175.510 -0.031 0.000 1.023 402 N CA 1.558 54.582 53.050 -0.043 0.000 0.852 402 N CB -0.319 38.141 38.487 -0.046 0.000 0.998 402 N HN 0.580 nan 8.380 nan 0.000 0.424 403 S N 0.441 116.122 115.700 -0.032 0.000 2.500 403 S HA -0.051 4.419 4.470 -0.000 0.000 0.239 403 S C 0.884 175.470 174.600 -0.023 0.000 0.989 403 S CA 0.108 58.293 58.200 -0.025 0.000 0.951 403 S CB -0.333 62.853 63.200 -0.024 0.000 0.759 403 S HN 0.101 nan 8.310 nan 0.000 0.523 404 L N 2.642 123.850 121.223 -0.025 0.000 2.601 404 L HA 0.076 4.416 4.340 -0.000 0.000 0.277 404 L C 1.265 178.122 176.870 -0.022 0.000 1.219 404 L CA 0.982 55.809 54.840 -0.023 0.000 0.915 404 L CB 0.055 42.101 42.059 -0.022 0.000 1.160 404 L HN 0.328 nan 8.230 nan 0.000 0.494 405 T N 2.456 116.997 114.554 -0.023 0.000 3.014 405 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 405 T C 0.820 175.505 174.700 -0.026 0.000 1.060 405 T CA -0.055 62.031 62.100 -0.023 0.000 1.040 405 T CB 0.342 69.196 68.868 -0.023 0.000 0.971 405 T HN 0.507 nan 8.240 nan 0.000 0.497 406 V N 0.631 120.528 119.914 -0.028 0.000 3.319 406 V HA 0.493 4.613 4.120 -0.000 0.000 0.303 406 V C 0.652 176.729 176.094 -0.029 0.000 1.094 406 V CA -1.140 61.141 62.300 -0.032 0.000 1.106 406 V CB 0.819 32.621 31.823 -0.036 0.000 1.099 406 V HN 0.157 nan 8.190 nan 0.000 0.476 407 S N 0.843 116.525 115.700 -0.030 0.000 2.509 407 S HA 0.180 4.650 4.470 -0.000 0.000 0.287 407 S C 1.151 175.734 174.600 -0.027 0.000 1.248 407 S CA 0.065 58.248 58.200 -0.028 0.000 1.089 407 S CB -0.172 63.010 63.200 -0.030 0.000 0.900 407 S HN 0.798 nan 8.310 nan 0.000 0.496 408 R N 3.175 123.661 120.500 -0.024 0.000 2.092 408 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 408 R C 1.874 178.161 176.300 -0.022 0.000 1.119 408 R CA 1.940 58.028 56.100 -0.020 0.000 0.970 408 R CB -0.154 30.136 30.300 -0.017 0.000 0.864 408 R HN 0.662 nan 8.270 nan 0.000 0.440 409 E N 0.497 120.682 120.200 -0.025 0.000 2.051 409 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 409 E C 2.035 178.616 176.600 -0.032 0.000 0.991 409 E CA 1.022 57.406 56.400 -0.026 0.000 0.799 409 E CB -0.081 29.603 29.700 -0.027 0.000 0.748 409 E HN 0.180 nan 8.360 nan 0.000 0.449 410 Q N -0.089 119.690 119.800 -0.035 0.000 2.172 410 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 410 Q C 2.265 178.234 176.000 -0.052 0.000 0.964 410 Q CA 0.642 56.419 55.803 -0.042 0.000 0.855 410 Q CB -0.269 28.445 28.738 -0.040 0.000 0.918 410 Q HN 0.262 nan 8.270 nan 0.000 0.444 411 L N 0.477 121.672 121.223 -0.045 0.000 2.156 411 L HA -0.038 4.301 4.340 -0.000 0.000 0.208 411 L C 2.035 178.867 176.870 -0.063 0.000 1.095 411 L CA 1.458 56.267 54.840 -0.052 0.000 0.770 411 L CB -0.528 41.510 42.059 -0.035 0.000 0.914 411 L HN -0.031 nan 8.230 nan 0.000 0.439 412 S N -0.146 115.528 115.700 -0.043 0.000 2.348 412 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 412 S C 1.948 176.504 174.600 -0.072 0.000 1.033 412 S CA 1.780 59.959 58.200 -0.034 0.000 1.010 412 S CB -0.394 62.803 63.200 -0.006 0.000 0.891 412 S HN 0.483 nan 8.310 nan 0.000 0.442 413 I N 1.863 122.392 120.570 -0.068 0.000 2.163 413 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 413 I C 2.721 178.757 176.117 -0.135 0.000 1.085 413 I CA 1.198 62.447 61.300 -0.085 0.000 1.347 413 I CB -0.608 37.353 38.000 -0.065 0.000 1.044 413 I HN 0.267 nan 8.210 nan 0.000 0.408 414 A N 1.073 123.811 122.820 -0.137 0.000 1.892 414 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 414 A C 2.308 179.715 177.584 -0.296 0.000 1.188 414 A CA 1.683 53.616 52.037 -0.174 0.000 0.631 414 A CB -0.955 17.966 19.000 -0.131 0.000 0.822 414 A HN 0.402 nan 8.150 nan 0.000 0.447 415 L N -1.273 119.741 121.223 -0.349 0.000 2.046 415 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 415 L C 2.546 178.888 176.870 -0.879 0.000 1.077 415 L CA 1.062 55.482 54.840 -0.700 0.000 0.747 415 L CB -0.534 41.205 42.059 -0.534 0.000 0.896 415 L HN 0.464 nan 8.230 nan 0.000 0.432 416 L N -0.613 120.358 121.223 -0.419 0.000 1.970 416 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 416 L C 2.621 179.307 176.870 -0.306 0.000 1.071 416 L CA 1.925 56.608 54.840 -0.261 0.000 0.751 416 L CB -0.674 41.323 42.059 -0.103 0.000 0.889 416 L HN 0.077 nan 8.230 nan 0.000 0.432 417 S N -1.164 114.377 115.700 -0.265 0.000 2.383 417 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 417 S C 1.764 176.159 174.600 -0.342 0.000 1.030 417 S CA 1.668 59.725 58.200 -0.238 0.000 1.002 417 S CB -0.496 62.597 63.200 -0.177 0.000 0.829 417 S HN 0.644 nan 8.310 nan 0.000 0.467 418 T N 1.811 116.089 114.554 -0.461 0.000 2.737 418 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 418 T C 1.378 175.548 174.700 -0.883 0.000 1.038 418 T CA 1.117 62.866 62.100 -0.584 0.000 1.144 418 T CB -0.400 68.154 68.868 -0.523 0.000 0.866 418 T HN 0.321 nan 8.240 nan 0.000 0.434 419 F N 1.303 120.791 119.950 -0.771 0.000 2.216 419 F HA 0.128 4.655 4.527 -0.000 0.000 0.300 419 F C 2.124 177.432 175.800 -0.820 0.000 1.085 419 F CA -0.178 57.245 58.000 -0.963 0.000 1.326 419 F CB -1.285 37.101 39.000 -1.023 0.000 1.027 419 F HN 0.103 nan 8.300 nan 0.000 0.497 420 L N 0.068 121.059 121.223 -0.386 0.000 2.127 420 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 420 L C 2.479 179.281 176.870 -0.112 0.000 1.089 420 L CA 1.495 56.247 54.840 -0.147 0.000 0.757 420 L CB -0.754 41.240 42.059 -0.109 0.000 0.899 420 L HN 0.306 nan 8.230 nan 0.000 0.434 421 Q N -1.129 118.516 119.800 -0.258 0.000 2.435 421 Q HA -0.116 4.224 4.340 -0.000 0.000 0.207 421 Q C 1.887 177.946 176.000 0.099 0.000 0.956 421 Q CA 1.105 56.842 55.803 -0.110 0.000 0.917 421 Q CB -0.308 28.348 28.738 -0.138 0.000 0.997 421 Q HN 0.483 nan 8.270 nan 0.000 0.497 422 F N 1.898 121.872 119.950 0.039 0.000 2.234 422 F HA 0.141 4.668 4.527 -0.000 0.000 0.296 422 F C 1.536 177.371 175.800 0.058 0.000 1.089 422 F CA 0.144 58.176 58.000 0.053 0.000 1.343 422 F CB -0.124 38.806 39.000 -0.116 0.000 1.040 422 F HN 0.298 nan 8.300 nan 0.000 0.498 423 G N 0.203 109.175 108.800 0.286 0.000 2.916 423 G HA2 0.078 4.038 3.960 -0.000 0.000 0.533 423 G HA3 0.078 4.038 3.960 -0.000 0.000 0.533 423 G C 0.456 175.475 174.900 0.198 0.000 1.516 423 G CA -0.235 44.994 45.100 0.215 0.000 0.944 423 G HN 1.102 nan 8.290 nan 0.000 0.555 424 G N -1.700 107.191 108.800 0.152 0.000 2.215 424 G HA2 0.525 4.485 3.960 -0.000 0.000 0.187 424 G HA3 0.525 4.485 3.960 -0.000 0.000 0.187 424 G C 1.777 176.742 174.900 0.108 0.000 1.039 424 G CA 0.840 46.011 45.100 0.118 0.000 0.771 424 G HN 2.997 nan 8.290 nan 0.000 0.507 425 G N -0.380 108.481 108.800 0.102 0.000 2.184 425 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 425 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 425 G C 0.537 175.468 174.900 0.053 0.000 0.975 425 G CA 1.325 46.470 45.100 0.076 0.000 0.642 425 G HN 1.143 nan 8.290 nan 0.000 0.536 426 R N -0.271 120.250 120.500 0.035 0.000 2.438 426 R HA 0.524 4.863 4.340 -0.000 0.000 0.287 426 R C -0.365 175.734 176.300 -0.334 0.000 1.077 426 R CA -0.696 55.317 56.100 -0.145 0.000 1.034 426 R CB 0.231 30.409 30.300 -0.203 0.000 0.993 426 R HN 0.219 nan 8.270 nan 0.000 0.459 427 Y N 4.070 124.114 120.300 -0.427 0.000 2.320 427 Y HA 0.270 4.820 4.550 -0.000 0.000 0.334 427 Y C -1.378 174.205 175.900 -0.528 0.000 1.055 427 Y CA -0.230 57.677 58.100 -0.323 0.000 1.143 427 Y CB 0.697 39.086 38.460 -0.118 0.000 1.193 427 Y HN 0.504 nan 8.280 nan 0.000 0.477 428 Y N 4.242 124.404 120.300 -0.230 0.000 2.509 428 Y HA 0.589 5.139 4.550 -0.000 0.000 0.341 428 Y C -0.445 175.400 175.900 -0.091 0.000 1.038 428 Y CA -1.106 56.949 58.100 -0.075 0.000 1.089 428 Y CB 2.098 40.576 38.460 0.030 0.000 1.241 428 Y HN 0.482 nan 8.280 nan 0.000 0.468 429 K N 2.118 122.620 120.400 0.169 0.000 2.569 429 K HA 0.387 4.707 4.320 -0.000 0.000 0.259 429 K C -2.045 174.634 176.600 0.131 0.000 0.932 429 K CA -0.578 55.776 56.287 0.111 0.000 0.833 429 K CB 1.294 33.830 32.500 0.061 0.000 1.340 429 K HN 0.569 nan 8.250 nan 0.000 0.429 430 I N 4.390 125.034 120.570 0.124 0.000 2.396 430 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 430 I C -0.380 175.843 176.117 0.176 0.000 1.056 430 I CA -0.087 61.291 61.300 0.130 0.000 1.365 430 I CB 0.015 38.056 38.000 0.068 0.000 1.407 430 I HN 0.545 nan 8.210 nan 0.000 0.509 431 F N 6.352 126.312 119.950 0.016 0.000 2.382 431 F HA 0.356 4.883 4.527 -0.000 0.000 0.361 431 F C 0.238 176.069 175.800 0.051 0.000 1.109 431 F CA -0.614 57.392 58.000 0.010 0.000 1.031 431 F CB 0.891 39.884 39.000 -0.011 0.000 1.234 431 F HN 0.448 nan 8.300 nan 0.000 0.445 432 E N 4.707 124.689 120.200 -0.364 0.000 2.130 432 E HA 0.111 4.461 4.350 -0.000 0.000 0.284 432 E C 0.004 176.298 176.600 -0.511 0.000 1.018 432 E CA -0.185 56.004 56.400 -0.352 0.000 0.817 432 E CB 0.613 30.169 29.700 -0.240 0.000 1.078 432 E HN 0.794 nan 8.360 nan 0.000 0.396 433 H N 2.375 121.320 119.070 -0.208 0.000 2.520 433 H HA 0.174 4.730 4.556 -0.000 0.000 0.279 433 H C 0.013 175.314 175.328 -0.046 0.000 0.990 433 H CA 0.292 56.260 56.048 -0.134 0.000 1.288 433 H CB -0.102 29.730 29.762 0.117 0.000 1.446 433 H HN 0.556 nan 8.280 nan 0.000 0.538 434 N N 0.726 119.317 118.700 -0.181 0.000 2.727 434 N HA -0.306 4.434 4.740 -0.000 0.000 0.249 434 N C -0.701 174.911 175.510 0.171 0.000 1.048 434 N CA 0.458 53.499 53.050 -0.016 0.000 0.714 434 N CB -1.359 37.103 38.487 -0.041 0.000 0.959 434 N HN 0.571 nan 8.380 nan 0.000 0.544 435 N N -1.200 117.782 118.700 0.471 0.000 2.650 435 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 435 N C -1.087 174.520 175.510 0.162 0.000 1.155 435 N CA 1.584 54.828 53.050 0.324 0.000 0.747 435 N CB -0.272 38.347 38.487 0.220 0.000 1.132 435 N HN 0.532 nan 8.380 nan 0.000 0.564 436 K N -0.144 120.339 120.400 0.138 0.000 2.285 436 K HA 0.135 4.455 4.320 -0.000 0.000 0.286 436 K C 1.553 178.182 176.600 0.049 0.000 1.072 436 K CA 0.363 56.691 56.287 0.069 0.000 0.913 436 K CB 0.822 33.351 32.500 0.048 0.000 1.067 436 K HN 0.250 nan 8.250 nan 0.000 0.479 437 T N -0.003 114.561 114.554 0.017 0.000 2.849 437 T HA -0.207 4.143 4.350 -0.000 0.000 0.270 437 T C 1.403 176.103 174.700 -0.000 0.000 1.066 437 T CA 1.525 63.615 62.100 -0.017 0.000 1.130 437 T CB -0.218 68.634 68.868 -0.027 0.000 0.864 437 T HN 0.731 nan 8.240 nan 0.000 0.481 438 E N 0.834 121.046 120.200 0.019 0.000 2.268 438 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 438 E C 2.092 178.736 176.600 0.073 0.000 0.995 438 E CA 0.742 57.160 56.400 0.030 0.000 0.836 438 E CB -0.455 29.259 29.700 0.025 0.000 0.763 438 E HN 0.501 nan 8.360 nan 0.000 0.491 439 L N 0.241 121.524 121.223 0.100 0.000 2.269 439 L HA 0.049 4.389 4.340 -0.000 0.000 0.200 439 L C 2.453 179.493 176.870 0.282 0.000 1.069 439 L CA 0.162 55.130 54.840 0.214 0.000 0.804 439 L CB -0.207 41.916 42.059 0.107 0.000 0.987 439 L HN 0.091 nan 8.230 nan 0.000 0.468 440 L N 0.171 121.463 121.223 0.116 0.000 2.043 440 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 440 L C 2.765 179.581 176.870 -0.091 0.000 1.075 440 L CA 1.815 56.620 54.840 -0.058 0.000 0.752 440 L CB -0.697 41.202 42.059 -0.266 0.000 0.891 440 L HN 0.395 nan 8.230 nan 0.000 0.432 441 S N -0.586 115.081 115.700 -0.055 0.000 2.500 441 S HA -0.092 4.378 4.470 -0.000 0.000 0.239 441 S C 1.732 176.308 174.600 -0.041 0.000 0.989 441 S CA 0.779 58.940 58.200 -0.065 0.000 0.951 441 S CB -0.464 62.708 63.200 -0.047 0.000 0.759 441 S HN 0.423 nan 8.310 nan 0.000 0.523 442 L N 0.277 121.516 121.223 0.027 0.000 2.477 442 L HA 0.269 4.609 4.340 -0.000 0.000 0.220 442 L C 2.212 179.065 176.870 -0.028 0.000 1.106 442 L CA 0.171 55.020 54.840 0.016 0.000 0.851 442 L CB -0.403 41.758 42.059 0.170 0.000 0.994 442 L HN 0.278 nan 8.230 nan 0.000 0.462 443 I N -0.169 120.361 120.570 -0.066 0.000 2.145 443 I HA -0.336 3.834 4.170 -0.000 0.000 0.244 443 I C 2.493 178.567 176.117 -0.070 0.000 1.075 443 I CA 1.361 62.577 61.300 -0.140 0.000 1.332 443 I CB -0.278 37.637 38.000 -0.142 0.000 1.033 443 I HN 0.387 nan 8.210 nan 0.000 0.410 444 Q N 0.202 119.956 119.800 -0.077 0.000 2.297 444 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 444 Q C 1.664 177.620 176.000 -0.073 0.000 0.962 444 Q CA 1.048 56.816 55.803 -0.058 0.000 0.879 444 Q CB -0.291 28.412 28.738 -0.059 0.000 0.947 444 Q HN 0.537 nan 8.270 nan 0.000 0.462 445 D N -0.403 119.925 120.400 -0.121 0.000 2.097 445 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 445 D C 1.732 177.886 176.300 -0.244 0.000 0.984 445 D CA 0.850 54.725 54.000 -0.209 0.000 0.826 445 D CB -0.238 40.374 40.800 -0.313 0.000 0.973 445 D HN 0.226 nan 8.370 nan 0.000 0.460 446 F N 1.136 120.978 119.950 -0.179 0.000 2.102 446 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 446 F C 2.538 178.241 175.800 -0.162 0.000 1.105 446 F CA 0.607 58.491 58.000 -0.193 0.000 1.239 446 F CB -0.280 38.561 39.000 -0.265 0.000 0.991 446 F HN -0.107 nan 8.300 nan 0.000 0.474 447 I N -0.179 120.421 120.570 0.049 0.000 2.194 447 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 447 I C 2.737 178.855 176.117 0.002 0.000 1.093 447 I CA 1.584 62.888 61.300 0.006 0.000 1.355 447 I CB -1.312 36.698 38.000 0.017 0.000 1.046 447 I HN 0.232 nan 8.210 nan 0.000 0.413 448 G N 0.011 108.797 108.800 -0.023 0.000 2.432 448 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 448 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 448 G C 1.626 176.498 174.900 -0.047 0.000 1.135 448 G CA 0.861 45.940 45.100 -0.035 0.000 0.767 448 G HN 0.399 nan 8.290 nan 0.000 0.550 449 S N -0.064 115.595 115.700 -0.068 0.000 2.603 449 S HA 0.317 4.787 4.470 -0.000 0.000 0.220 449 S C 1.862 176.439 174.600 -0.039 0.000 0.967 449 S CA 0.887 59.042 58.200 -0.075 0.000 0.920 449 S CB 0.020 63.144 63.200 -0.127 0.000 0.773 449 S HN 1.201 nan 8.310 nan 0.000 0.529 450 G N 1.243 110.030 108.800 -0.022 0.000 2.175 450 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 450 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 450 G C 0.209 175.060 174.900 -0.081 0.000 0.982 450 G CA 0.178 45.266 45.100 -0.021 0.000 0.641 450 G HN 0.505 nan 8.290 nan 0.000 0.527 451 S N -0.082 115.571 115.700 -0.078 0.000 2.603 451 S HA 0.591 5.061 4.470 -0.000 0.000 0.268 451 S C 0.713 175.073 174.600 -0.399 0.000 1.317 451 S CA 0.232 58.338 58.200 -0.158 0.000 1.012 451 S CB 1.653 64.882 63.200 0.048 0.000 0.926 451 S HN 1.363 nan 8.310 nan 0.000 0.539 452 G N 0.954 109.415 108.800 -0.566 0.000 2.417 452 G HA2 0.607 4.567 3.960 -0.000 0.000 0.320 452 G HA3 0.607 4.567 3.960 -0.000 0.000 0.320 452 G C -1.048 173.686 174.900 -0.276 0.000 1.204 452 G CA -0.612 43.958 45.100 -0.883 0.000 0.923 452 G HN 0.557 nan 8.290 nan 0.000 0.466 453 L N 2.489 123.583 121.223 -0.216 0.000 2.329 453 L HA 0.526 4.866 4.340 -0.000 0.000 0.279 453 L C -0.369 176.630 176.870 0.216 0.000 1.014 453 L CA -0.828 54.013 54.840 0.002 0.000 0.814 453 L CB 2.287 44.281 42.059 -0.109 0.000 1.257 453 L HN 0.338 nan 8.230 nan 0.000 0.424 454 I N 4.451 125.172 120.570 0.252 0.000 2.328 454 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 454 I C -0.358 175.902 176.117 0.238 0.000 1.012 454 I CA -0.185 61.278 61.300 0.272 0.000 1.195 454 I CB 1.362 39.504 38.000 0.236 0.000 1.350 454 I HN 0.422 nan 8.210 nan 0.000 0.464 455 I N 9.062 129.785 120.570 0.255 0.000 2.330 455 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 455 I C -1.282 174.942 176.117 0.179 0.000 1.025 455 I CA -1.660 59.808 61.300 0.281 0.000 1.197 455 I CB 1.409 39.660 38.000 0.417 0.000 1.358 455 I HN 0.376 nan 8.210 nan 0.000 0.467 456 P HA -0.105 nan 4.420 nan 0.000 0.223 456 P C -0.304 177.016 177.300 0.034 0.000 1.144 456 P CA 1.195 64.324 63.100 0.048 0.000 0.783 456 P CB 0.142 31.846 31.700 0.008 0.000 0.771 457 N N -1.722 117.019 118.700 0.068 0.000 2.396 457 N HA 0.200 4.940 4.740 -0.000 0.000 0.275 457 N C -0.680 174.951 175.510 0.202 0.000 1.218 457 N CA -0.762 52.331 53.050 0.073 0.000 0.812 457 N CB 1.368 39.863 38.487 0.013 0.000 1.592 457 N HN -0.139 nan 8.380 nan 0.000 0.480 458 Q N 0.195 120.016 119.800 0.036 0.000 2.396 458 Q HA 0.312 4.652 4.340 -0.000 0.000 0.221 458 Q C -0.828 175.206 176.000 0.056 0.000 1.025 458 Q CA -0.218 55.471 55.803 -0.190 0.000 0.946 458 Q CB 0.931 29.483 28.738 -0.310 0.000 1.224 458 Q HN 0.578 nan 8.270 nan 0.000 0.539 459 W N -0.519 120.802 121.300 0.035 0.000 2.570 459 W HA 0.434 5.094 4.660 -0.000 0.000 0.337 459 W C -0.368 176.161 176.519 0.016 0.000 1.067 459 W CA -1.113 56.218 57.345 -0.022 0.000 1.229 459 W CB 0.460 29.743 29.460 -0.295 0.000 1.355 459 W HN 0.266 nan 8.180 nan 0.000 0.555 460 E N 2.083 122.438 120.200 0.258 0.000 2.481 460 E HA -0.107 4.243 4.350 -0.000 0.000 0.263 460 E C 0.891 177.609 176.600 0.196 0.000 0.992 460 E CA 0.420 56.917 56.400 0.161 0.000 0.938 460 E CB 0.444 30.223 29.700 0.131 0.000 0.933 460 E HN 0.492 nan 8.360 nan 0.000 0.453 461 D N 1.859 122.330 120.400 0.119 0.000 2.228 461 D HA -0.204 4.436 4.640 -0.000 0.000 0.203 461 D C 1.132 177.509 176.300 0.128 0.000 0.988 461 D CA 1.515 55.589 54.000 0.122 0.000 0.864 461 D CB -0.116 40.724 40.800 0.067 0.000 0.928 461 D HN 0.551 nan 8.370 nan 0.000 0.469 462 D N -0.151 120.313 120.400 0.106 0.000 2.312 462 D HA -0.113 4.527 4.640 -0.000 0.000 0.211 462 D C 1.430 177.777 176.300 0.078 0.000 0.964 462 D CA 0.812 54.859 54.000 0.079 0.000 0.877 462 D CB -0.011 40.825 40.800 0.060 0.000 0.924 462 D HN 0.003 nan 8.370 nan 0.000 0.515 463 K N -0.081 120.389 120.400 0.115 0.000 2.334 463 K HA 0.007 4.327 4.320 -0.000 0.000 0.195 463 K C 1.135 177.732 176.600 -0.005 0.000 1.045 463 K CA 0.484 56.797 56.287 0.044 0.000 1.004 463 K CB -0.047 32.473 32.500 0.034 0.000 0.837 463 K HN 0.111 nan 8.250 nan 0.000 0.510 464 D N 1.843 122.370 120.400 0.211 0.000 2.276 464 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 464 D C 1.566 177.905 176.300 0.065 0.000 1.004 464 D CA 1.946 56.129 54.000 0.304 0.000 0.898 464 D CB 0.155 41.177 40.800 0.370 0.000 0.906 464 D HN 0.195 nan 8.370 nan 0.000 0.457 465 S N -1.389 114.321 115.700 0.017 0.000 2.453 465 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 465 S C 2.011 176.568 174.600 -0.072 0.000 1.005 465 S CA 0.686 58.880 58.200 -0.011 0.000 0.949 465 S CB -0.153 63.050 63.200 0.004 0.000 0.774 465 S HN 0.160 nan 8.310 nan 0.000 0.510 466 V N 1.305 121.135 119.914 -0.140 0.000 2.970 466 V HA 0.120 4.240 4.120 -0.000 0.000 0.260 466 V C 0.774 176.727 176.094 -0.234 0.000 1.100 466 V CA 0.478 62.675 62.300 -0.172 0.000 1.122 466 V CB -0.595 31.111 31.823 -0.196 0.000 0.721 466 V HN 0.419 nan 8.190 nan 0.000 0.483 467 V N 0.669 120.390 119.914 -0.321 0.000 2.435 467 V HA 0.662 4.782 4.120 -0.000 0.000 0.290 467 V C 0.740 176.745 176.094 -0.148 0.000 1.030 467 V CA -0.514 61.577 62.300 -0.348 0.000 0.881 467 V CB 1.195 32.548 31.823 -0.783 0.000 0.983 467 V HN 0.316 nan 8.190 nan 0.000 0.445 468 G N 4.126 112.867 108.800 -0.099 0.000 2.354 468 G HA2 0.224 4.184 3.960 -0.000 0.000 0.266 468 G HA3 0.224 4.184 3.960 -0.000 0.000 0.266 468 G C 1.005 175.906 174.900 0.002 0.000 1.242 468 G CA -0.471 44.608 45.100 -0.034 0.000 0.923 468 G HN 0.817 nan 8.290 nan 0.000 0.476 469 K N 2.369 122.787 120.400 0.030 0.000 2.362 469 K HA -0.184 4.136 4.320 -0.000 0.000 0.202 469 K C 1.025 177.625 176.600 -0.001 0.000 1.045 469 K CA 0.397 56.710 56.287 0.043 0.000 0.936 469 K CB -0.363 32.165 32.500 0.046 0.000 0.747 469 K HN 0.525 nan 8.250 nan 0.000 0.467 470 Q N 2.593 122.396 119.800 0.005 0.000 2.264 470 Q HA -0.066 4.274 4.340 -0.000 0.000 0.296 470 Q C -0.592 175.407 176.000 -0.003 0.000 1.103 470 Q CA 0.879 56.687 55.803 0.009 0.000 0.967 470 Q CB -0.597 28.159 28.738 0.030 0.000 1.090 470 Q HN 0.431 nan 8.270 nan 0.000 0.379 471 N N 1.513 120.190 118.700 -0.038 0.000 2.725 471 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 471 N C -1.352 174.002 175.510 -0.260 0.000 1.103 471 N CA 0.362 53.393 53.050 -0.032 0.000 0.707 471 N CB -0.732 37.919 38.487 0.273 0.000 1.043 471 N HN 0.278 nan 8.380 nan 0.000 0.553 472 V N 1.983 121.634 119.914 -0.438 0.000 2.334 472 V HA 0.355 4.475 4.120 -0.000 0.000 0.281 472 V C -0.302 175.529 176.094 -0.438 0.000 1.016 472 V CA -0.441 61.724 62.300 -0.226 0.000 0.832 472 V CB 0.433 32.277 31.823 0.034 0.000 0.999 472 V HN 0.084 nan 8.190 nan 0.000 0.439 473 Y N 4.127 124.495 120.300 0.113 0.000 2.387 473 Y HA 0.550 5.099 4.550 -0.000 0.000 0.336 473 Y C 0.071 175.953 175.900 -0.030 0.000 1.067 473 Y CA -0.988 57.129 58.100 0.028 0.000 1.114 473 Y CB 1.516 39.956 38.460 -0.033 0.000 1.208 473 Y HN 0.352 nan 8.280 nan 0.000 0.458 474 L N 5.141 126.395 121.223 0.051 0.000 2.272 474 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 474 L C -1.339 175.494 176.870 -0.062 0.000 1.032 474 L CA -0.917 53.907 54.840 -0.026 0.000 0.810 474 L CB 1.147 43.173 42.059 -0.055 0.000 1.205 474 L HN 0.661 nan 8.230 nan 0.000 0.422 475 L N 5.616 126.804 121.223 -0.058 0.000 2.265 475 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 475 L C -0.964 175.873 176.870 -0.055 0.000 1.033 475 L CA 0.480 55.276 54.840 -0.073 0.000 0.814 475 L CB 1.156 43.189 42.059 -0.043 0.000 1.203 475 L HN 0.741 nan 8.230 nan 0.000 0.423 476 D N 0.671 121.038 120.400 -0.055 0.000 2.725 476 D HA 0.248 4.888 4.640 -0.000 0.000 0.292 476 D C 0.540 176.821 176.300 -0.031 0.000 1.288 476 D CA 0.367 54.342 54.000 -0.041 0.000 0.784 476 D CB 1.413 42.185 40.800 -0.046 0.000 1.308 476 D HN 0.508 nan 8.370 nan 0.000 0.429 477 T N -1.610 112.930 114.554 -0.024 0.000 3.043 477 T HA 0.122 4.472 4.350 -0.000 0.000 0.263 477 T C 1.223 175.915 174.700 -0.013 0.000 1.094 477 T CA 0.532 62.622 62.100 -0.015 0.000 1.127 477 T CB -0.138 68.722 68.868 -0.013 0.000 0.905 477 T HN 0.289 nan 8.240 nan 0.000 0.490 478 S N 1.841 117.531 115.700 -0.017 0.000 2.569 478 S HA 0.094 4.564 4.470 -0.000 0.000 0.274 478 S C 1.709 176.305 174.600 -0.006 0.000 1.353 478 S CA 0.096 58.288 58.200 -0.012 0.000 1.023 478 S CB 0.714 63.903 63.200 -0.018 0.000 0.876 478 S HN 0.591 nan 8.310 nan 0.000 0.540 479 S N 1.482 117.182 115.700 0.000 0.000 2.461 479 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 479 S C 1.588 176.195 174.600 0.011 0.000 1.005 479 S CA 0.750 58.955 58.200 0.008 0.000 0.942 479 S CB -0.721 62.485 63.200 0.011 0.000 0.776 479 S HN 1.050 nan 8.310 nan 0.000 0.514 480 S N 1.026 116.730 115.700 0.006 0.000 2.671 480 S HA 0.599 5.069 4.470 -0.000 0.000 0.220 480 S C 0.550 175.153 174.600 0.005 0.000 0.951 480 S CA -0.206 58.001 58.200 0.010 0.000 0.932 480 S CB -0.393 62.810 63.200 0.005 0.000 0.777 480 S HN 0.708 nan 8.310 nan 0.000 0.508 481 A N 1.296 124.113 122.820 -0.005 0.000 2.363 481 A HA 0.387 4.707 4.320 -0.000 0.000 0.270 481 A C 0.872 178.448 177.584 -0.013 0.000 1.121 481 A CA -0.519 51.505 52.037 -0.022 0.000 0.800 481 A CB 0.319 19.296 19.000 -0.038 0.000 1.052 481 A HN 0.356 nan 8.150 nan 0.000 0.493 482 D N 1.166 121.556 120.400 -0.017 0.000 2.178 482 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 482 D C 0.111 176.297 176.300 -0.191 0.000 0.974 482 D CA 1.557 55.563 54.000 0.010 0.000 0.841 482 D CB 0.162 41.044 40.800 0.137 0.000 0.953 482 D HN 0.552 nan 8.370 nan 0.000 0.478 483 I N 1.468 121.852 120.570 -0.310 0.000 2.437 483 I HA 0.121 4.291 4.170 -0.000 0.000 0.279 483 I C -0.119 175.909 176.117 -0.148 0.000 1.028 483 I CA -0.443 60.637 61.300 -0.366 0.000 1.142 483 I CB 1.783 39.451 38.000 -0.553 0.000 1.266 483 I HN -0.265 nan 8.210 nan 0.000 0.461 484 Q N 6.018 125.776 119.800 -0.069 0.000 2.288 484 Q HA 0.470 4.810 4.340 -0.000 0.000 0.258 484 Q C -0.982 175.008 176.000 -0.017 0.000 0.957 484 Q CA -0.430 55.354 55.803 -0.031 0.000 0.919 484 Q CB 1.269 30.005 28.738 -0.004 0.000 1.185 484 Q HN 0.597 nan 8.270 nan 0.000 0.408 485 L N 3.111 124.325 121.223 -0.016 0.000 2.357 485 L HA 0.134 4.474 4.340 -0.000 0.000 0.273 485 L C 1.189 178.062 176.870 0.006 0.000 1.080 485 L CA -0.337 54.502 54.840 -0.002 0.000 0.803 485 L CB 1.120 43.175 42.059 -0.008 0.000 1.174 485 L HN 0.770 nan 8.230 nan 0.000 0.443 486 E N 1.274 121.484 120.200 0.017 0.000 2.031 486 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 486 E C 0.136 176.742 176.600 0.009 0.000 0.994 486 E CA 1.161 57.573 56.400 0.019 0.000 0.800 486 E CB 0.319 30.040 29.700 0.035 0.000 0.752 486 E HN 0.658 nan 8.360 nan 0.000 0.447 487 S N -2.575 113.127 115.700 0.004 0.000 2.588 487 S HA 0.685 5.155 4.470 -0.000 0.000 0.275 487 S C 0.535 175.128 174.600 -0.011 0.000 1.130 487 S CA -0.470 57.727 58.200 -0.005 0.000 0.855 487 S CB 1.345 64.540 63.200 -0.008 0.000 1.116 487 S HN 0.136 nan 8.310 nan 0.000 0.472 488 A N 0.633 123.445 122.820 -0.015 0.000 2.121 488 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 488 A C 1.200 178.770 177.584 -0.024 0.000 1.154 488 A CA 1.516 53.542 52.037 -0.019 0.000 0.679 488 A CB -0.737 18.252 19.000 -0.018 0.000 0.795 488 A HN 0.903 nan 8.150 nan 0.000 0.458 489 D N -0.635 119.748 120.400 -0.028 0.000 2.559 489 D HA 0.089 4.729 4.640 -0.000 0.000 0.234 489 D C 0.149 176.416 176.300 -0.056 0.000 1.226 489 D CA -0.406 53.571 54.000 -0.039 0.000 0.830 489 D CB -0.686 40.092 40.800 -0.037 0.000 1.028 489 D HN 0.488 nan 8.370 nan 0.000 0.492 490 E N 2.207 122.378 120.200 -0.048 0.000 2.452 490 E HA 0.063 4.413 4.350 -0.000 0.000 0.261 490 E C -1.932 174.598 176.600 -0.117 0.000 0.987 490 E CA -1.364 54.994 56.400 -0.070 0.000 0.926 490 E CB 0.665 30.357 29.700 -0.012 0.000 0.934 490 E HN 0.068 nan 8.360 nan 0.000 0.452 491 P HA -0.069 nan 4.420 nan 0.000 0.268 491 P C 0.825 178.051 177.300 -0.124 0.000 1.205 491 P CA 0.318 63.272 63.100 -0.243 0.000 0.771 491 P CB 0.663 32.106 31.700 -0.428 0.000 0.858 492 I N 1.948 122.477 120.570 -0.069 0.000 2.113 492 I HA -0.379 3.791 4.170 -0.000 0.000 0.242 492 I C 2.496 178.623 176.117 0.017 0.000 1.057 492 I CA 2.668 63.951 61.300 -0.028 0.000 1.314 492 I CB -0.966 37.009 38.000 -0.041 0.000 1.022 492 I HN 0.441 nan 8.210 nan 0.000 0.408 493 S N -0.434 115.295 115.700 0.048 0.000 2.400 493 S HA -0.245 4.225 4.470 -0.000 0.000 0.232 493 S C 1.786 176.487 174.600 0.169 0.000 1.025 493 S CA 1.329 59.586 58.200 0.094 0.000 0.993 493 S CB -0.985 62.285 63.200 0.116 0.000 0.808 493 S HN 0.565 nan 8.310 nan 0.000 0.478 494 H N 1.014 120.075 119.070 -0.015 0.000 2.333 494 H HA 0.138 4.694 4.556 -0.000 0.000 0.302 494 H C 2.145 177.472 175.328 -0.001 0.000 1.075 494 H CA 1.398 57.443 56.048 -0.006 0.000 1.348 494 H CB -0.121 29.637 29.762 -0.007 0.000 1.393 494 H HN 0.385 nan 8.280 nan 0.000 0.509 495 I N 0.607 121.256 120.570 0.130 0.000 2.226 495 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 495 I C 2.408 178.556 176.117 0.051 0.000 1.100 495 I CA 0.687 62.025 61.300 0.063 0.000 1.374 495 I CB -0.184 37.830 38.000 0.024 0.000 1.057 495 I HN 0.057 nan 8.210 nan 0.000 0.413 496 V N 0.474 120.411 119.914 0.037 0.000 2.295 496 V HA -0.326 3.793 4.120 -0.000 0.000 0.246 496 V C 2.497 178.636 176.094 0.074 0.000 1.049 496 V CA 1.964 64.276 62.300 0.020 0.000 1.024 496 V CB -0.706 31.100 31.823 -0.029 0.000 0.648 496 V HN 0.497 nan 8.190 nan 0.000 0.447 497 Q N -0.322 119.517 119.800 0.065 0.000 2.124 497 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 497 Q C 2.363 178.420 176.000 0.095 0.000 0.977 497 Q CA 1.730 57.575 55.803 0.068 0.000 0.850 497 Q CB -0.020 28.726 28.738 0.013 0.000 0.901 497 Q HN 0.578 nan 8.270 nan 0.000 0.429 498 K N -0.690 119.760 120.400 0.083 0.000 2.026 498 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 498 K C 1.975 178.659 176.600 0.140 0.000 1.048 498 K CA 1.508 57.849 56.287 0.091 0.000 0.929 498 K CB 0.017 32.553 32.500 0.059 0.000 0.713 498 K HN 0.057 nan 8.250 nan 0.000 0.439 499 V N 0.368 120.366 119.914 0.139 0.000 2.358 499 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 499 V C 2.153 178.457 176.094 0.351 0.000 1.047 499 V CA 1.402 63.819 62.300 0.196 0.000 1.035 499 V CB -0.214 31.727 31.823 0.197 0.000 0.658 499 V HN 0.116 nan 8.190 nan 0.000 0.452 500 V N -0.193 119.955 119.914 0.390 0.000 2.295 500 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 500 V C 2.279 178.605 176.094 0.388 0.000 1.049 500 V CA 1.952 64.572 62.300 0.534 0.000 1.024 500 V CB -0.426 31.680 31.823 0.472 0.000 0.648 500 V HN 0.445 nan 8.190 nan 0.000 0.447 501 L N -1.256 120.114 121.223 0.245 0.000 2.141 501 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 501 L C 2.337 179.302 176.870 0.159 0.000 1.094 501 L CA 1.601 56.539 54.840 0.164 0.000 0.763 501 L CB -0.581 41.537 42.059 0.099 0.000 0.908 501 L HN 0.412 nan 8.230 nan 0.000 0.437 502 F N 0.878 120.850 119.950 0.037 0.000 2.113 502 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 502 F C 2.194 177.948 175.800 -0.077 0.000 1.103 502 F CA 1.484 59.465 58.000 -0.031 0.000 1.248 502 F CB -0.136 38.822 39.000 -0.069 0.000 0.999 502 F HN -0.150 nan 8.300 nan 0.000 0.475 503 L N 0.224 121.464 121.223 0.028 0.000 2.131 503 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 503 L C 2.614 179.419 176.870 -0.108 0.000 1.092 503 L CA 1.518 56.224 54.840 -0.223 0.000 0.759 503 L CB -0.755 41.032 42.059 -0.453 0.000 0.903 503 L HN 0.280 nan 8.230 nan 0.000 0.435 504 E N 0.345 120.611 120.200 0.109 0.000 2.047 504 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 504 E C 1.606 178.202 176.600 -0.007 0.000 0.987 504 E CA 1.550 58.055 56.400 0.175 0.000 0.799 504 E CB 0.065 29.933 29.700 0.280 0.000 0.752 504 E HN 0.381 nan 8.360 nan 0.000 0.449 505 D N 0.400 120.752 120.400 -0.080 0.000 2.182 505 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 505 D C 0.826 176.987 176.300 -0.232 0.000 0.986 505 D CA 0.983 54.897 54.000 -0.143 0.000 0.847 505 D CB -0.223 40.482 40.800 -0.158 0.000 0.942 505 D HN 0.094 nan 8.370 nan 0.000 0.467 506 N N -1.106 117.389 118.700 -0.343 0.000 2.313 506 N HA 0.281 5.021 4.740 -0.000 0.000 0.207 506 N C 0.915 176.160 175.510 -0.442 0.000 1.141 506 N CA 0.568 53.397 53.050 -0.368 0.000 0.830 506 N CB 0.893 39.133 38.487 -0.411 0.000 1.008 506 N HN 0.194 nan 8.380 nan 0.000 0.481 507 G N -0.122 108.487 108.800 -0.319 0.000 2.184 507 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 507 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 507 G C 0.774 175.440 174.900 -0.390 0.000 0.975 507 G CA 0.249 45.151 45.100 -0.329 0.000 0.642 507 G HN 0.397 nan 8.290 nan 0.000 0.536 508 F N -0.530 119.236 119.950 -0.307 0.000 2.293 508 F HA 0.327 4.854 4.527 -0.000 0.000 0.300 508 F C 1.101 176.688 175.800 -0.356 0.000 1.086 508 F CA 0.822 58.594 58.000 -0.379 0.000 1.375 508 F CB -0.036 38.555 39.000 -0.682 0.000 1.045 508 F HN 0.118 nan 8.300 nan 0.000 0.516 509 F N -0.948 119.013 119.950 0.017 0.000 2.520 509 F HA 0.603 5.130 4.527 -0.000 0.000 0.322 509 F C -0.397 175.199 175.800 -0.339 0.000 1.103 509 F CA -2.148 55.725 58.000 -0.211 0.000 0.926 509 F CB 1.448 40.340 39.000 -0.180 0.000 1.154 509 F HN -0.575 nan 8.300 nan 0.000 0.453 510 V N 3.994 123.671 119.914 -0.395 0.000 2.623 510 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 510 V C -0.810 174.944 176.094 -0.568 0.000 1.054 510 V CA -0.879 61.241 62.300 -0.300 0.000 0.882 510 V CB 1.623 33.362 31.823 -0.141 0.000 1.002 510 V HN 0.535 nan 8.190 nan 0.000 0.424 511 F N 0.000 119.921 119.950 -0.049 0.000 2.286 511 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 511 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 511 F CB 0.000 38.925 39.000 -0.126 0.000 1.145 511 F HN 0.000 nan 8.300 nan 0.000 0.574