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 3m77_1_A DATA FIRST_RESID 7 DATA SEQUENCE FPLPTGYFDI PLGLAALSLA WFHLENLFPA ARMVSDVLGI VASAVWILFI DATA SEQUENCE LMYAYKLRYY FEEVRAEYHS PVRFSFIALI PITTMLVGDI LYRWNPLIAE DATA SEQUENCE VLIWIGTIGQ LLFSTLRVSE LWQGGVFEQK STHPSFYLPA VAANFTSASS DATA SEQUENCE LALLGYHDLG YLFFGAGMIA WIIFEPVLLQ HLRISSLEPQ FRATMGIVLA DATA SEQUENCE PAFVCVSAYL SINHGEVDTL AKILWGYGFL QLFFLLRLFP WIVEKGLNIG DATA SEQUENCE LWAFSAGLAS MANSATAFYH GNVLQGVSIF AFVFSNVMIG LLVLMTIYKL DATA SEQUENCE TKGQFFL 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.631 175.800 -0.281 0.000 0.967 7 F CA 0.000 57.761 58.000 -0.398 0.000 1.383 7 F CB 0.000 38.691 39.000 -0.515 0.000 1.145 8 P HA -0.040 nan 4.420 nan 0.000 0.222 8 P C -0.049 177.010 177.300 -0.403 0.000 1.147 8 P CA 0.950 63.695 63.100 -0.592 0.000 0.790 8 P CB 0.463 31.727 31.700 -0.726 0.000 0.780 9 L N 1.228 122.186 121.223 -0.441 0.000 2.276 9 L HA 0.503 4.840 4.340 -0.004 0.000 0.286 9 L C -2.718 174.007 176.870 -0.242 0.000 1.024 9 L CA -2.612 52.043 54.840 -0.309 0.000 0.826 9 L CB 1.172 43.131 42.059 -0.166 0.000 1.211 9 L HN -0.263 nan 8.230 nan 0.000 0.422 10 P HA 0.198 nan 4.420 nan 0.000 0.271 10 P C 0.476 177.648 177.300 -0.213 0.000 1.216 10 P CA -0.163 62.695 63.100 -0.403 0.000 0.771 10 P CB 0.713 32.050 31.700 -0.605 0.000 0.864 11 T N 1.696 116.259 114.554 0.015 0.000 2.803 11 T HA -0.125 4.222 4.350 -0.004 0.000 0.269 11 T C 1.998 176.836 174.700 0.229 0.000 1.052 11 T CA 1.874 64.101 62.100 0.211 0.000 1.136 11 T CB -0.815 68.191 68.868 0.230 0.000 0.864 11 T HN 0.645 nan 8.240 nan 0.000 0.467 12 G N -0.078 108.729 108.800 0.013 0.000 2.498 12 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.219 12 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.219 12 G C 1.041 176.112 174.900 0.285 0.000 1.119 12 G CA 0.196 45.337 45.100 0.070 0.000 0.766 12 G HN 0.445 nan 8.290 nan 0.000 0.552 13 Y N -0.107 120.154 120.300 -0.065 0.000 2.497 13 Y HA 0.088 4.636 4.550 -0.003 0.000 0.292 13 Y C 2.050 177.971 175.900 0.034 0.000 1.137 13 Y CA -0.767 57.243 58.100 -0.149 0.000 1.285 13 Y CB -0.663 37.505 38.460 -0.487 0.000 0.991 13 Y HN 0.254 nan 8.280 nan 0.000 0.556 14 F N 0.305 120.410 119.950 0.260 0.000 2.494 14 F HA -0.196 4.329 4.527 -0.004 0.000 0.298 14 F C 1.879 177.808 175.800 0.215 0.000 1.106 14 F CA 1.035 59.220 58.000 0.309 0.000 1.452 14 F CB -0.215 38.916 39.000 0.218 0.000 1.085 14 F HN 0.015 nan 8.300 nan 0.000 0.569 15 D N 0.321 120.915 120.400 0.323 0.000 2.263 15 D HA -0.154 4.484 4.640 -0.004 0.000 0.208 15 D C 2.336 178.697 176.300 0.102 0.000 0.971 15 D CA 1.025 55.181 54.000 0.261 0.000 0.867 15 D CB -0.129 40.863 40.800 0.319 0.000 0.929 15 D HN 0.296 nan 8.370 nan 0.000 0.492 16 I N 1.521 121.980 120.570 -0.186 0.000 2.133 16 I HA -0.165 4.003 4.170 -0.004 0.000 0.238 16 I C -0.607 175.311 176.117 -0.331 0.000 1.074 16 I CA 0.953 61.802 61.300 -0.752 0.000 1.342 16 I CB -1.384 36.080 38.000 -0.894 0.000 1.053 16 I HN -0.004 nan 8.210 nan 0.000 0.404 17 P HA -0.172 nan 4.420 nan 0.000 0.220 17 P C 2.025 179.369 177.300 0.074 0.000 1.148 17 P CA 1.385 64.477 63.100 -0.014 0.000 0.803 17 P CB 0.000 31.759 31.700 0.099 0.000 0.782 18 L N 0.082 121.390 121.223 0.141 0.000 1.970 18 L HA -0.127 4.211 4.340 -0.004 0.000 0.212 18 L C 2.552 179.509 176.870 0.145 0.000 1.071 18 L CA 2.460 57.388 54.840 0.147 0.000 0.751 18 L CB -1.336 40.838 42.059 0.192 0.000 0.889 18 L HN -0.002 nan 8.230 nan 0.000 0.432 19 G N -0.388 108.541 108.800 0.215 0.000 2.418 19 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.217 19 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.217 19 G C 1.546 176.580 174.900 0.224 0.000 1.158 19 G CA 0.928 46.200 45.100 0.286 0.000 0.771 19 G HN 0.383 nan 8.290 nan 0.000 0.545 20 L N 0.564 121.901 121.223 0.191 0.000 2.046 20 L HA -0.046 4.291 4.340 -0.004 0.000 0.208 20 L C 3.410 180.326 176.870 0.078 0.000 1.077 20 L CA 1.017 55.934 54.840 0.128 0.000 0.747 20 L CB -0.406 41.691 42.059 0.064 0.000 0.896 20 L HN 0.318 nan 8.230 nan 0.000 0.432 21 A N 0.034 122.883 122.820 0.050 0.000 1.873 21 A HA -0.133 4.185 4.320 -0.004 0.000 0.215 21 A C 2.524 180.117 177.584 0.015 0.000 1.186 21 A CA 1.628 53.669 52.037 0.006 0.000 0.616 21 A CB -0.706 18.273 19.000 -0.035 0.000 0.823 21 A HN 0.384 nan 8.150 nan 0.000 0.442 22 A N -0.745 122.102 122.820 0.046 0.000 1.933 22 A HA -0.024 4.294 4.320 -0.004 0.000 0.218 22 A C 2.112 179.744 177.584 0.080 0.000 1.175 22 A CA 1.701 53.770 52.037 0.053 0.000 0.628 22 A CB -0.539 18.505 19.000 0.074 0.000 0.814 22 A HN 0.589 nan 8.150 nan 0.000 0.444 23 L N -0.314 120.974 121.223 0.109 0.000 2.093 23 L HA -0.071 4.266 4.340 -0.004 0.000 0.208 23 L C 2.635 179.657 176.870 0.253 0.000 1.085 23 L CA 2.272 57.213 54.840 0.168 0.000 0.755 23 L CB -0.660 41.495 42.059 0.161 0.000 0.904 23 L HN 0.373 nan 8.230 nan 0.000 0.435 24 S N -0.778 115.012 115.700 0.150 0.000 2.365 24 S HA -0.210 4.257 4.470 -0.004 0.000 0.225 24 S C 2.043 176.714 174.600 0.118 0.000 1.039 24 S CA 1.818 60.096 58.200 0.130 0.000 1.033 24 S CB -0.409 62.811 63.200 0.033 0.000 0.887 24 S HN 0.494 nan 8.310 nan 0.000 0.447 25 L N 0.960 122.185 121.223 0.004 0.000 2.093 25 L HA -0.042 4.296 4.340 -0.004 0.000 0.208 25 L C 2.982 179.730 176.870 -0.204 0.000 1.085 25 L CA 1.091 55.836 54.840 -0.158 0.000 0.755 25 L CB -0.765 41.202 42.059 -0.152 0.000 0.904 25 L HN 0.423 nan 8.230 nan 0.000 0.435 26 A N -0.271 122.579 122.820 0.050 0.000 1.877 26 A HA -0.235 4.082 4.320 -0.004 0.000 0.216 26 A C 1.911 179.610 177.584 0.191 0.000 1.186 26 A CA 1.624 53.752 52.037 0.151 0.000 0.620 26 A CB -1.032 18.074 19.000 0.177 0.000 0.822 26 A HN 0.497 nan 8.150 nan 0.000 0.443 27 W N -1.514 119.896 121.300 0.182 0.000 2.374 27 W HA -0.079 4.578 4.660 -0.005 0.000 0.288 27 W C 1.961 178.549 176.519 0.114 0.000 1.218 27 W CA 0.978 58.442 57.345 0.198 0.000 1.245 27 W CB -0.548 29.016 29.460 0.174 0.000 1.126 27 W HN 0.423 nan 8.180 nan 0.000 0.545 28 F N 0.250 120.260 119.950 0.101 0.000 2.161 28 F HA -0.253 4.271 4.527 -0.005 0.000 0.300 28 F C 2.209 178.019 175.800 0.017 0.000 1.089 28 F CA 2.176 60.161 58.000 -0.025 0.000 1.282 28 F CB -0.718 38.160 39.000 -0.204 0.000 1.010 28 F HN -0.006 nan 8.300 nan 0.000 0.485 29 H N -1.540 117.634 119.070 0.174 0.000 2.545 29 H HA -0.075 4.479 4.556 -0.004 0.000 0.282 29 H C 1.724 177.022 175.328 -0.049 0.000 1.020 29 H CA 0.488 56.554 56.048 0.031 0.000 1.243 29 H CB 0.093 29.895 29.762 0.066 0.000 1.377 29 H HN 0.225 nan 8.280 nan 0.000 0.581 30 L N 0.723 121.987 121.223 0.068 0.000 2.446 30 L HA -0.011 4.326 4.340 -0.004 0.000 0.219 30 L C 2.194 179.084 176.870 0.033 0.000 1.116 30 L CA 1.034 55.887 54.840 0.021 0.000 0.844 30 L CB -0.262 41.764 42.059 -0.056 0.000 0.970 30 L HN 0.226 nan 8.230 nan 0.000 0.457 31 E N 0.485 120.669 120.200 -0.026 0.000 2.114 31 E HA -0.310 4.038 4.350 -0.004 0.000 0.199 31 E C 1.447 178.002 176.600 -0.075 0.000 1.008 31 E CA 1.757 58.121 56.400 -0.061 0.000 0.810 31 E CB -0.056 29.513 29.700 -0.218 0.000 0.739 31 E HN 0.710 nan 8.360 nan 0.000 0.456 32 N N 0.104 118.747 118.700 -0.096 0.000 2.609 32 N HA -0.127 4.611 4.740 -0.004 0.000 0.190 32 N C 1.492 176.928 175.510 -0.122 0.000 1.157 32 N CA 0.846 53.846 53.050 -0.085 0.000 0.918 32 N CB -0.177 38.276 38.487 -0.055 0.000 0.978 32 N HN 0.337 nan 8.380 nan 0.000 0.448 33 L N -2.197 118.910 121.223 -0.194 0.000 2.445 33 L HA 0.347 4.685 4.340 -0.004 0.000 0.207 33 L C -0.438 175.803 176.870 -1.050 0.000 1.053 33 L CA 0.293 54.797 54.840 -0.559 0.000 0.841 33 L CB 0.176 41.966 42.059 -0.449 0.000 1.074 33 L HN -0.058 nan 8.230 nan 0.000 0.479 34 F N -0.688 119.260 119.950 -0.003 0.000 2.828 34 F HA 0.347 4.873 4.527 -0.002 0.000 0.355 34 F C -2.043 173.774 175.800 0.028 0.000 1.200 34 F CA -1.876 56.130 58.000 0.011 0.000 1.062 34 F CB 0.912 39.912 39.000 0.001 0.000 1.351 34 F HN -0.308 nan 8.300 nan 0.000 0.504 35 P HA -0.191 nan 4.420 nan 0.000 0.218 35 P C 1.516 178.884 177.300 0.112 0.000 1.148 35 P CA 1.650 64.800 63.100 0.084 0.000 0.822 35 P CB 0.293 32.027 31.700 0.057 0.000 0.784 36 A N -0.135 122.775 122.820 0.150 0.000 2.121 36 A HA -0.028 4.289 4.320 -0.004 0.000 0.218 36 A C 2.221 179.902 177.584 0.162 0.000 1.154 36 A CA 1.540 53.654 52.037 0.129 0.000 0.679 36 A CB -1.383 17.687 19.000 0.117 0.000 0.795 36 A HN 0.196 nan 8.150 nan 0.000 0.458 37 A N 0.101 123.075 122.820 0.257 0.000 2.019 37 A HA -0.144 4.173 4.320 -0.004 0.000 0.219 37 A C 2.126 179.863 177.584 0.255 0.000 1.164 37 A CA 1.941 54.222 52.037 0.406 0.000 0.644 37 A CB -0.394 18.884 19.000 0.463 0.000 0.805 37 A HN 0.455 nan 8.150 nan 0.000 0.449 38 R N -0.502 120.081 120.500 0.139 0.000 2.081 38 R HA -0.120 4.217 4.340 -0.004 0.000 0.235 38 R C 1.945 178.310 176.300 0.109 0.000 1.131 38 R CA 2.191 58.351 56.100 0.100 0.000 0.960 38 R CB -0.714 29.610 30.300 0.039 0.000 0.856 38 R HN 0.477 nan 8.270 nan 0.000 0.436 39 M N -0.467 119.177 119.600 0.074 0.000 2.117 39 M HA -0.076 4.402 4.480 -0.004 0.000 0.262 39 M C 1.705 177.992 176.300 -0.022 0.000 1.065 39 M CA 1.607 56.933 55.300 0.045 0.000 1.114 39 M CB -0.282 32.333 32.600 0.025 0.000 1.361 39 M HN 0.014 nan 8.290 nan 0.000 0.408 40 V N -0.547 119.298 119.914 -0.116 0.000 2.287 40 V HA -0.265 3.852 4.120 -0.004 0.000 0.248 40 V C 2.540 178.485 176.094 -0.248 0.000 1.053 40 V CA 2.115 64.203 62.300 -0.353 0.000 1.027 40 V CB -1.407 29.887 31.823 -0.882 0.000 0.646 40 V HN 0.706 nan 8.190 nan 0.000 0.447 41 S N -0.276 115.403 115.700 -0.035 0.000 2.359 41 S HA -0.260 4.207 4.470 -0.004 0.000 0.224 41 S C 1.782 176.438 174.600 0.094 0.000 1.035 41 S CA 2.046 60.312 58.200 0.110 0.000 1.018 41 S CB -0.490 62.880 63.200 0.284 0.000 0.876 41 S HN 0.659 nan 8.310 nan 0.000 0.448 42 D N 0.576 121.058 120.400 0.136 0.000 2.117 42 D HA -0.056 4.581 4.640 -0.004 0.000 0.197 42 D C 2.120 178.529 176.300 0.181 0.000 0.987 42 D CA 1.134 55.279 54.000 0.241 0.000 0.829 42 D CB -0.666 40.332 40.800 0.330 0.000 0.961 42 D HN 0.308 nan 8.370 nan 0.000 0.460 43 V N 1.028 120.982 119.914 0.067 0.000 2.295 43 V HA -0.220 3.897 4.120 -0.004 0.000 0.246 43 V C 2.668 178.766 176.094 0.006 0.000 1.049 43 V CA 1.190 63.500 62.300 0.017 0.000 1.024 43 V CB -0.507 31.290 31.823 -0.044 0.000 0.648 43 V HN 0.193 nan 8.190 nan 0.000 0.447 44 L N 0.339 121.546 121.223 -0.028 0.000 2.042 44 L HA -0.118 4.219 4.340 -0.004 0.000 0.210 44 L C 2.617 179.504 176.870 0.028 0.000 1.076 44 L CA 1.789 56.620 54.840 -0.015 0.000 0.749 44 L CB -1.095 40.943 42.059 -0.035 0.000 0.893 44 L HN 0.485 nan 8.230 nan 0.000 0.432 45 G N 0.005 108.842 108.800 0.062 0.000 2.408 45 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.217 45 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.217 45 G C 1.589 176.567 174.900 0.130 0.000 1.150 45 G CA 0.557 45.706 45.100 0.082 0.000 0.776 45 G HN 0.275 nan 8.290 nan 0.000 0.542 46 I N 0.331 120.996 120.570 0.158 0.000 2.202 46 I HA -0.142 4.026 4.170 -0.004 0.000 0.242 46 I C 2.767 178.910 176.117 0.043 0.000 1.091 46 I CA 0.478 61.840 61.300 0.103 0.000 1.368 46 I CB -0.213 37.822 38.000 0.059 0.000 1.058 46 I HN 0.019 nan 8.210 nan 0.000 0.410 47 V N 1.063 120.988 119.914 0.019 0.000 2.295 47 V HA -0.303 3.815 4.120 -0.004 0.000 0.246 47 V C 2.726 178.806 176.094 -0.024 0.000 1.049 47 V CA 2.018 64.308 62.300 -0.016 0.000 1.024 47 V CB -1.087 30.720 31.823 -0.028 0.000 0.648 47 V HN 0.495 nan 8.190 nan 0.000 0.447 48 A N -0.302 122.516 122.820 -0.003 0.000 1.908 48 A HA -0.220 4.097 4.320 -0.004 0.000 0.218 48 A C 2.487 180.093 177.584 0.038 0.000 1.181 48 A CA 2.375 54.408 52.037 -0.007 0.000 0.627 48 A CB -0.735 18.266 19.000 0.003 0.000 0.818 48 A HN 0.514 nan 8.150 nan 0.000 0.445 49 S N -0.222 115.518 115.700 0.065 0.000 2.383 49 S HA 0.009 4.477 4.470 -0.004 0.000 0.227 49 S C 2.295 177.011 174.600 0.194 0.000 1.026 49 S CA 1.086 59.372 58.200 0.144 0.000 0.981 49 S CB -0.439 62.834 63.200 0.123 0.000 0.818 49 S HN 0.794 nan 8.310 nan 0.000 0.472 50 A N 1.252 124.118 122.820 0.077 0.000 1.877 50 A HA -0.044 4.274 4.320 -0.004 0.000 0.216 50 A C 2.336 179.892 177.584 -0.045 0.000 1.186 50 A CA 1.514 53.567 52.037 0.027 0.000 0.620 50 A CB -0.946 18.044 19.000 -0.016 0.000 0.822 50 A HN 0.336 nan 8.150 nan 0.000 0.443 51 V N -1.975 117.857 119.914 -0.137 0.000 2.343 51 V HA -0.273 3.845 4.120 -0.004 0.000 0.247 51 V C 2.191 178.012 176.094 -0.455 0.000 1.051 51 V CA 1.949 63.999 62.300 -0.415 0.000 1.036 51 V CB -1.025 30.493 31.823 -0.507 0.000 0.654 51 V HN 0.863 nan 8.190 nan 0.000 0.451 52 W N 0.674 121.796 121.300 -0.297 0.000 2.335 52 W HA -0.202 4.455 4.660 -0.005 0.000 0.311 52 W C 2.206 178.739 176.519 0.023 0.000 1.213 52 W CA 1.908 59.195 57.345 -0.097 0.000 1.274 52 W CB -0.298 29.176 29.460 0.024 0.000 1.148 52 W HN 0.183 nan 8.180 nan 0.000 0.498 53 I N 0.335 120.920 120.570 0.026 0.000 2.151 53 I HA -0.339 3.828 4.170 -0.004 0.000 0.243 53 I C 2.447 178.481 176.117 -0.139 0.000 1.080 53 I CA 1.603 62.814 61.300 -0.150 0.000 1.339 53 I CB -0.929 37.100 38.000 0.048 0.000 1.039 53 I HN 0.118 nan 8.210 nan 0.000 0.409 54 L N 0.214 121.392 121.223 -0.075 0.000 2.017 54 L HA -0.206 4.131 4.340 -0.004 0.000 0.208 54 L C 2.201 179.177 176.870 0.176 0.000 1.073 54 L CA 1.997 56.854 54.840 0.029 0.000 0.745 54 L CB -0.665 41.417 42.059 0.039 0.000 0.894 54 L HN 0.030 nan 8.230 nan 0.000 0.432 55 F N -0.519 119.342 119.950 -0.148 0.000 2.186 55 F HA -0.117 4.408 4.527 -0.004 0.000 0.299 55 F C 2.490 178.268 175.800 -0.037 0.000 1.090 55 F CA 0.452 58.307 58.000 -0.240 0.000 1.307 55 F CB -0.893 37.640 39.000 -0.778 0.000 1.019 55 F HN 0.054 nan 8.300 nan 0.000 0.489 56 I N -0.159 120.443 120.570 0.054 0.000 2.226 56 I HA -0.267 3.901 4.170 -0.004 0.000 0.245 56 I C 2.463 178.638 176.117 0.097 0.000 1.100 56 I CA 1.243 62.555 61.300 0.019 0.000 1.374 56 I CB -1.230 36.459 38.000 -0.518 0.000 1.057 56 I HN 0.132 nan 8.210 nan 0.000 0.413 57 L N -0.486 120.765 121.223 0.046 0.000 2.083 57 L HA -0.214 4.123 4.340 -0.004 0.000 0.209 57 L C 2.695 179.681 176.870 0.193 0.000 1.083 57 L CA 1.226 56.125 54.840 0.099 0.000 0.752 57 L CB -0.428 41.667 42.059 0.061 0.000 0.899 57 L HN 0.195 nan 8.230 nan 0.000 0.433 58 M N -1.754 117.975 119.600 0.215 0.000 2.117 58 M HA -0.258 4.219 4.480 -0.004 0.000 0.262 58 M C 2.367 178.896 176.300 0.382 0.000 1.065 58 M CA 1.926 57.410 55.300 0.307 0.000 1.114 58 M CB -0.505 32.235 32.600 0.233 0.000 1.361 58 M HN 0.141 nan 8.290 nan 0.000 0.408 59 Y N 0.709 121.132 120.300 0.205 0.000 2.242 59 Y HA -0.147 4.400 4.550 -0.005 0.000 0.291 59 Y C 2.447 178.364 175.900 0.027 0.000 1.137 59 Y CA 1.413 59.559 58.100 0.076 0.000 1.181 59 Y CB -0.223 38.351 38.460 0.191 0.000 0.989 59 Y HN 0.186 nan 8.280 nan 0.000 0.527 60 A N -0.787 122.154 122.820 0.202 0.000 1.940 60 A HA -0.277 4.041 4.320 -0.004 0.000 0.219 60 A C 2.063 179.704 177.584 0.095 0.000 1.176 60 A CA 1.794 53.904 52.037 0.121 0.000 0.631 60 A CB -1.446 17.630 19.000 0.127 0.000 0.814 60 A HN 0.684 nan 8.150 nan 0.000 0.446 61 Y N 0.316 120.662 120.300 0.077 0.000 2.181 61 Y HA -0.200 4.348 4.550 -0.004 0.000 0.288 61 Y C 2.443 178.412 175.900 0.114 0.000 1.146 61 Y CA 2.295 60.521 58.100 0.209 0.000 1.164 61 Y CB -0.110 38.542 38.460 0.320 0.000 0.982 61 Y HN 0.310 nan 8.280 nan 0.000 0.515 62 K N 0.117 120.404 120.400 -0.189 0.000 2.057 62 K HA -0.198 4.119 4.320 -0.004 0.000 0.207 62 K C 1.967 178.373 176.600 -0.324 0.000 1.049 62 K CA 1.759 57.607 56.287 -0.732 0.000 0.931 62 K CB -0.357 31.083 32.500 -1.766 0.000 0.714 62 K HN 0.394 nan 8.250 nan 0.000 0.440 63 L N 0.358 121.399 121.223 -0.304 0.000 2.083 63 L HA -0.163 4.175 4.340 -0.004 0.000 0.209 63 L C 2.706 179.561 176.870 -0.025 0.000 1.083 63 L CA 1.045 55.841 54.840 -0.073 0.000 0.752 63 L CB -0.285 41.761 42.059 -0.022 0.000 0.899 63 L HN 0.140 nan 8.230 nan 0.000 0.433 64 R N -0.574 119.809 120.500 -0.196 0.000 2.075 64 R HA -0.129 4.209 4.340 -0.004 0.000 0.226 64 R C 1.462 177.431 176.300 -0.552 0.000 1.114 64 R CA 1.772 57.590 56.100 -0.471 0.000 0.972 64 R CB -0.284 29.567 30.300 -0.747 0.000 0.869 64 R HN 0.308 nan 8.270 nan 0.000 0.437 65 Y N -2.573 117.666 120.300 -0.102 0.000 2.426 65 Y HA 0.283 4.831 4.550 -0.004 0.000 0.249 65 Y C -0.056 175.750 175.900 -0.157 0.000 1.103 65 Y CA -0.241 57.769 58.100 -0.150 0.000 1.256 65 Y CB 0.586 38.865 38.460 -0.301 0.000 1.208 65 Y HN -0.039 nan 8.280 nan 0.000 0.519 66 Y N -1.768 118.556 120.300 0.040 0.000 2.666 66 Y HA 0.138 4.685 4.550 -0.004 0.000 0.264 66 Y C 1.069 176.949 175.900 -0.034 0.000 1.054 66 Y CA -0.858 57.254 58.100 0.021 0.000 1.121 66 Y CB -0.212 38.241 38.460 -0.011 0.000 1.190 66 Y HN 0.026 nan 8.280 nan 0.000 0.587 67 F N 1.436 121.375 119.950 -0.018 0.000 2.161 67 F HA -0.186 4.338 4.527 -0.004 0.000 0.300 67 F C 1.951 177.748 175.800 -0.004 0.000 1.089 67 F CA 1.815 59.785 58.000 -0.051 0.000 1.282 67 F CB 0.309 39.266 39.000 -0.072 0.000 1.010 67 F HN 0.100 nan 8.300 nan 0.000 0.485 68 E N 0.477 120.687 120.200 0.017 0.000 2.204 68 E HA -0.195 4.152 4.350 -0.004 0.000 0.195 68 E C 2.038 178.595 176.600 -0.072 0.000 0.990 68 E CA 1.246 57.627 56.400 -0.032 0.000 0.821 68 E CB -0.379 29.354 29.700 0.056 0.000 0.750 68 E HN 0.637 nan 8.360 nan 0.000 0.477 69 E N 0.272 120.447 120.200 -0.041 0.000 2.072 69 E HA -0.097 4.250 4.350 -0.004 0.000 0.191 69 E C 2.207 178.751 176.600 -0.093 0.000 0.985 69 E CA 0.905 57.293 56.400 -0.020 0.000 0.801 69 E CB 0.087 29.815 29.700 0.046 0.000 0.750 69 E HN 0.032 nan 8.360 nan 0.000 0.452 70 V N 1.383 121.153 119.914 -0.241 0.000 2.307 70 V HA -0.254 3.863 4.120 -0.004 0.000 0.245 70 V C 2.451 178.393 176.094 -0.254 0.000 1.045 70 V CA 1.775 63.914 62.300 -0.268 0.000 1.024 70 V CB -0.538 31.026 31.823 -0.431 0.000 0.651 70 V HN 0.218 nan 8.190 nan 0.000 0.449 71 R N 0.295 120.510 120.500 -0.476 0.000 2.096 71 R HA -0.231 4.106 4.340 -0.004 0.000 0.240 71 R C 2.286 178.636 176.300 0.083 0.000 1.139 71 R CA 1.991 57.960 56.100 -0.219 0.000 0.952 71 R CB -0.477 29.718 30.300 -0.175 0.000 0.854 71 R HN 0.499 nan 8.270 nan 0.000 0.436 72 A N 1.496 124.352 122.820 0.061 0.000 1.898 72 A HA -0.212 4.105 4.320 -0.004 0.000 0.216 72 A C 1.968 179.641 177.584 0.148 0.000 1.181 72 A CA 1.689 53.802 52.037 0.127 0.000 0.620 72 A CB -0.537 18.515 19.000 0.086 0.000 0.819 72 A HN 0.725 nan 8.150 nan 0.000 0.442 73 E N -1.734 118.544 120.200 0.131 0.000 2.106 73 E HA -0.259 4.089 4.350 -0.004 0.000 0.192 73 E C 1.940 178.677 176.600 0.228 0.000 0.984 73 E CA 1.419 57.929 56.400 0.183 0.000 0.806 73 E CB -0.626 29.186 29.700 0.186 0.000 0.750 73 E HN 0.668 nan 8.360 nan 0.000 0.458 74 Y N 1.566 121.908 120.300 0.071 0.000 2.181 74 Y HA -0.219 4.329 4.550 -0.005 0.000 0.288 74 Y C 2.098 177.963 175.900 -0.057 0.000 1.146 74 Y CA 2.133 60.248 58.100 0.025 0.000 1.164 74 Y CB -0.105 38.260 38.460 -0.159 0.000 0.982 74 Y HN 0.134 nan 8.280 nan 0.000 0.515 75 H N -0.963 118.148 119.070 0.070 0.000 2.535 75 H HA 0.094 4.647 4.556 -0.004 0.000 0.273 75 H C 1.007 176.308 175.328 -0.045 0.000 0.983 75 H CA 0.809 56.825 56.048 -0.053 0.000 1.238 75 H CB -0.234 29.563 29.762 0.059 0.000 1.412 75 H HN 0.147 nan 8.280 nan 0.000 0.562 76 S N 3.021 118.806 115.700 0.142 0.000 2.537 76 S HA 0.015 4.482 4.470 -0.004 0.000 0.286 76 S C -1.242 173.464 174.600 0.177 0.000 1.299 76 S CA -1.226 57.058 58.200 0.139 0.000 1.067 76 S CB 1.080 64.380 63.200 0.166 0.000 0.864 76 S HN 0.141 nan 8.310 nan 0.000 0.494 77 P HA 0.027 nan 4.420 nan 0.000 0.237 77 P C 0.980 178.473 177.300 0.322 0.000 1.178 77 P CA 0.370 63.598 63.100 0.214 0.000 0.766 77 P CB 0.149 31.920 31.700 0.118 0.000 0.876 78 V N 0.209 120.203 119.914 0.133 0.000 2.743 78 V HA 0.117 4.234 4.120 -0.004 0.000 0.237 78 V C 2.551 178.672 176.094 0.046 0.000 1.113 78 V CA 0.868 63.153 62.300 -0.025 0.000 1.141 78 V CB -0.617 31.056 31.823 -0.249 0.000 0.873 78 V HN -0.043 nan 8.190 nan 0.000 0.486 79 R N 0.435 121.047 120.500 0.187 0.000 2.236 79 R HA -0.042 4.296 4.340 -0.004 0.000 0.208 79 R C 2.229 178.673 176.300 0.239 0.000 1.036 79 R CA 1.352 57.634 56.100 0.304 0.000 1.001 79 R CB -0.388 30.095 30.300 0.305 0.000 0.896 79 R HN 0.717 nan 8.270 nan 0.000 0.464 80 F N 0.127 120.133 119.950 0.093 0.000 2.202 80 F HA -0.103 4.421 4.527 -0.004 0.000 0.301 80 F C 1.910 177.810 175.800 0.167 0.000 1.082 80 F CA 0.936 58.998 58.000 0.104 0.000 1.313 80 F CB -0.598 38.343 39.000 -0.098 0.000 1.024 80 F HN -0.224 nan 8.300 nan 0.000 0.495 81 S N 0.777 115.823 115.700 -1.091 0.000 2.400 81 S HA -0.151 4.316 4.470 -0.004 0.000 0.232 81 S C 1.566 175.849 174.600 -0.528 0.000 1.025 81 S CA 1.540 59.122 58.200 -1.030 0.000 0.993 81 S CB -0.788 61.732 63.200 -1.134 0.000 0.808 81 S HN 0.439 nan 8.310 nan 0.000 0.478 82 F N 1.340 121.199 119.950 -0.151 0.000 2.365 82 F HA 0.088 4.612 4.527 -0.004 0.000 0.300 82 F C 1.852 177.553 175.800 -0.164 0.000 1.090 82 F CA 0.174 58.128 58.000 -0.077 0.000 1.408 82 F CB -0.723 38.288 39.000 0.018 0.000 1.060 82 F HN 0.166 nan 8.300 nan 0.000 0.534 83 I N -0.000 120.524 120.570 -0.076 0.000 2.423 83 I HA -0.311 3.856 4.170 -0.004 0.000 0.254 83 I C 2.547 178.299 176.117 -0.607 0.000 1.151 83 I CA 1.057 62.137 61.300 -0.366 0.000 1.421 83 I CB -0.678 37.122 38.000 -0.332 0.000 1.079 83 I HN 0.116 nan 8.210 nan 0.000 0.431 84 A N 0.806 123.312 122.820 -0.523 0.000 2.070 84 A HA -0.129 4.189 4.320 -0.004 0.000 0.220 84 A C 2.237 179.662 177.584 -0.266 0.000 1.159 84 A CA 1.116 52.904 52.037 -0.414 0.000 0.656 84 A CB -0.730 18.154 19.000 -0.194 0.000 0.800 84 A HN 0.433 nan 8.150 nan 0.000 0.453 85 L N -0.699 120.401 121.223 -0.205 0.000 2.261 85 L HA -0.197 4.140 4.340 -0.004 0.000 0.216 85 L C 2.282 178.999 176.870 -0.255 0.000 1.114 85 L CA 0.932 55.707 54.840 -0.108 0.000 0.777 85 L CB -0.542 41.556 42.059 0.065 0.000 0.910 85 L HN 0.422 nan 8.230 nan 0.000 0.440 86 I N 0.125 120.374 120.570 -0.534 0.000 2.133 86 I HA -0.154 4.014 4.170 -0.004 0.000 0.238 86 I C -0.216 175.776 176.117 -0.208 0.000 1.074 86 I CA 1.216 62.133 61.300 -0.639 0.000 1.342 86 I CB -1.468 36.019 38.000 -0.854 0.000 1.053 86 I HN 0.196 nan 8.210 nan 0.000 0.404 87 P HA -0.096 nan 4.420 nan 0.000 0.221 87 P C 1.896 179.156 177.300 -0.066 0.000 1.150 87 P CA 1.490 64.537 63.100 -0.088 0.000 0.800 87 P CB -0.011 31.626 31.700 -0.105 0.000 0.787 88 I N 0.707 121.231 120.570 -0.076 0.000 2.127 88 I HA -0.231 3.936 4.170 -0.004 0.000 0.241 88 I C 2.595 178.693 176.117 -0.032 0.000 1.075 88 I CA 2.428 63.700 61.300 -0.045 0.000 1.334 88 I CB -1.276 36.715 38.000 -0.015 0.000 1.040 88 I HN 0.094 nan 8.210 nan 0.000 0.405 89 T N -2.835 111.739 114.554 0.033 0.000 2.867 89 T HA -0.120 4.228 4.350 -0.004 0.000 0.268 89 T C 1.800 176.363 174.700 -0.228 0.000 1.057 89 T CA 1.612 63.732 62.100 0.033 0.000 1.136 89 T CB -0.799 68.281 68.868 0.352 0.000 0.874 89 T HN 0.218 nan 8.240 nan 0.000 0.466 90 T N 2.275 116.802 114.554 -0.045 0.000 2.720 90 T HA -0.002 4.346 4.350 -0.004 0.000 0.268 90 T C 1.989 176.515 174.700 -0.290 0.000 1.037 90 T CA 1.683 63.684 62.100 -0.165 0.000 1.144 90 T CB -0.424 68.552 68.868 0.179 0.000 0.864 90 T HN 0.388 nan 8.240 nan 0.000 0.444 91 M N 0.262 119.749 119.600 -0.188 0.000 2.132 91 M HA 0.049 4.526 4.480 -0.004 0.000 0.263 91 M C 2.238 178.403 176.300 -0.226 0.000 1.065 91 M CA 1.391 56.571 55.300 -0.201 0.000 1.122 91 M CB -0.534 31.957 32.600 -0.181 0.000 1.365 91 M HN 0.187 nan 8.290 nan 0.000 0.411 92 L N -0.616 120.480 121.223 -0.212 0.000 2.083 92 L HA -0.168 4.169 4.340 -0.004 0.000 0.209 92 L C 2.423 179.139 176.870 -0.256 0.000 1.083 92 L CA 0.782 55.506 54.840 -0.193 0.000 0.752 92 L CB -0.656 41.328 42.059 -0.125 0.000 0.899 92 L HN 0.115 nan 8.230 nan 0.000 0.433 93 V N 0.182 119.854 119.914 -0.404 0.000 2.343 93 V HA -0.201 3.916 4.120 -0.004 0.000 0.247 93 V C 2.651 178.557 176.094 -0.314 0.000 1.051 93 V CA 1.943 63.971 62.300 -0.453 0.000 1.036 93 V CB -1.247 30.018 31.823 -0.930 0.000 0.654 93 V HN 0.571 nan 8.190 nan 0.000 0.451 94 G N -0.059 108.559 108.800 -0.302 0.000 2.469 94 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.219 94 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.219 94 G C 1.231 176.052 174.900 -0.131 0.000 1.150 94 G CA 1.194 46.194 45.100 -0.168 0.000 0.763 94 G HN 0.512 nan 8.290 nan 0.000 0.561 95 D N 0.605 120.892 120.400 -0.188 0.000 2.117 95 D HA -0.082 4.555 4.640 -0.004 0.000 0.197 95 D C 2.550 178.707 176.300 -0.238 0.000 0.987 95 D CA 0.538 54.413 54.000 -0.210 0.000 0.829 95 D CB -0.226 40.442 40.800 -0.220 0.000 0.961 95 D HN 0.398 nan 8.370 nan 0.000 0.460 96 I N 0.628 121.054 120.570 -0.239 0.000 2.127 96 I HA -0.244 3.924 4.170 -0.004 0.000 0.241 96 I C 2.359 178.296 176.117 -0.300 0.000 1.075 96 I CA 0.856 61.978 61.300 -0.297 0.000 1.334 96 I CB -0.191 37.703 38.000 -0.177 0.000 1.040 96 I HN -0.032 nan 8.210 nan 0.000 0.405 97 L N -0.773 120.390 121.223 -0.101 0.000 2.275 97 L HA -0.216 4.121 4.340 -0.004 0.000 0.215 97 L C 2.536 179.407 176.870 0.002 0.000 1.119 97 L CA 0.845 55.721 54.840 0.059 0.000 0.790 97 L CB -0.693 41.431 42.059 0.110 0.000 0.919 97 L HN 0.277 nan 8.230 nan 0.000 0.443 98 Y N 1.965 122.155 120.300 -0.183 0.000 2.241 98 Y HA -0.316 4.231 4.550 -0.005 0.000 0.286 98 Y C 2.787 178.567 175.900 -0.199 0.000 1.166 98 Y CA 1.847 59.851 58.100 -0.160 0.000 1.203 98 Y CB -0.167 38.179 38.460 -0.190 0.000 0.977 98 Y HN 0.207 nan 8.280 nan 0.000 0.529 99 R N -1.502 118.800 120.500 -0.331 0.000 2.189 99 R HA -0.155 4.182 4.340 -0.004 0.000 0.223 99 R C 1.314 177.393 176.300 -0.369 0.000 1.092 99 R CA 1.570 57.403 56.100 -0.446 0.000 0.989 99 R CB -0.760 29.083 30.300 -0.761 0.000 0.876 99 R HN 0.381 nan 8.270 nan 0.000 0.457 100 W N -0.028 121.230 121.300 -0.070 0.000 2.792 100 W HA 0.320 4.977 4.660 -0.006 0.000 0.262 100 W C 0.329 176.798 176.519 -0.083 0.000 1.212 100 W CA -0.431 56.881 57.345 -0.055 0.000 1.433 100 W CB 0.102 29.545 29.460 -0.029 0.000 1.004 100 W HN 0.036 nan 8.180 nan 0.000 0.608 101 N N 0.164 118.922 118.700 0.096 0.000 2.793 101 N HA 0.154 4.892 4.740 -0.004 0.000 0.251 101 N C -2.520 172.951 175.510 -0.065 0.000 1.308 101 N CA -1.146 51.918 53.050 0.023 0.000 0.781 101 N CB 1.639 40.176 38.487 0.084 0.000 1.439 101 N HN -0.334 nan 8.380 nan 0.000 0.562 102 P HA 0.008 nan 4.420 nan 0.000 0.220 102 P C 1.571 178.878 177.300 0.012 0.000 1.148 102 P CA 0.723 63.657 63.100 -0.275 0.000 0.803 102 P CB 0.613 32.020 31.700 -0.489 0.000 0.782 103 L N -1.473 119.763 121.223 0.023 0.000 2.027 103 L HA -0.127 4.211 4.340 -0.004 0.000 0.206 103 L C 2.371 179.299 176.870 0.097 0.000 1.074 103 L CA 1.414 56.300 54.840 0.076 0.000 0.745 103 L CB -0.830 41.264 42.059 0.059 0.000 0.898 103 L HN -0.079 nan 8.230 nan 0.000 0.433 104 I N 0.042 120.660 120.570 0.080 0.000 2.315 104 I HA -0.250 3.917 4.170 -0.004 0.000 0.248 104 I C 2.825 178.997 176.117 0.092 0.000 1.117 104 I CA 1.028 62.381 61.300 0.090 0.000 1.404 104 I CB -0.418 37.633 38.000 0.085 0.000 1.071 104 I HN 0.189 nan 8.210 nan 0.000 0.419 105 A N 0.475 123.350 122.820 0.092 0.000 1.883 105 A HA -0.296 4.021 4.320 -0.004 0.000 0.217 105 A C 2.292 179.930 177.584 0.090 0.000 1.186 105 A CA 2.183 54.275 52.037 0.092 0.000 0.624 105 A CB -0.676 18.431 19.000 0.178 0.000 0.822 105 A HN 0.505 nan 8.150 nan 0.000 0.444 106 E N -0.340 119.952 120.200 0.154 0.000 2.106 106 E HA -0.120 4.227 4.350 -0.004 0.000 0.192 106 E C 1.824 178.557 176.600 0.221 0.000 0.984 106 E CA 1.325 57.830 56.400 0.175 0.000 0.806 106 E CB -0.156 29.717 29.700 0.287 0.000 0.750 106 E HN 0.301 nan 8.360 nan 0.000 0.458 107 V N 1.246 121.281 119.914 0.202 0.000 2.287 107 V HA -0.289 3.829 4.120 -0.004 0.000 0.248 107 V C 2.454 178.642 176.094 0.158 0.000 1.053 107 V CA 1.716 64.137 62.300 0.202 0.000 1.027 107 V CB -0.503 31.409 31.823 0.148 0.000 0.646 107 V HN 0.366 nan 8.190 nan 0.000 0.447 108 L N -0.811 120.467 121.223 0.092 0.000 2.046 108 L HA -0.185 4.152 4.340 -0.004 0.000 0.208 108 L C 2.376 179.235 176.870 -0.018 0.000 1.077 108 L CA 1.643 56.510 54.840 0.044 0.000 0.747 108 L CB -0.512 41.529 42.059 -0.029 0.000 0.896 108 L HN 0.275 nan 8.230 nan 0.000 0.432 109 I N -1.504 119.014 120.570 -0.086 0.000 2.226 109 I HA -0.291 3.876 4.170 -0.004 0.000 0.245 109 I C 2.255 178.219 176.117 -0.254 0.000 1.100 109 I CA 1.758 62.916 61.300 -0.237 0.000 1.374 109 I CB -0.264 37.518 38.000 -0.363 0.000 1.057 109 I HN 0.294 nan 8.210 nan 0.000 0.413 110 W N 0.667 121.937 121.300 -0.050 0.000 2.409 110 W HA -0.080 4.577 4.660 -0.004 0.000 0.299 110 W C 2.429 178.926 176.519 -0.036 0.000 1.203 110 W CA 0.504 57.815 57.345 -0.057 0.000 1.298 110 W CB -0.236 29.201 29.460 -0.037 0.000 1.127 110 W HN -0.002 nan 8.180 nan 0.000 0.528 111 I N 0.146 120.840 120.570 0.207 0.000 2.163 111 I HA -0.239 3.928 4.170 -0.004 0.000 0.243 111 I C 2.656 178.822 176.117 0.081 0.000 1.085 111 I CA 1.687 63.070 61.300 0.138 0.000 1.347 111 I CB -1.109 36.968 38.000 0.128 0.000 1.044 111 I HN 0.085 nan 8.210 nan 0.000 0.408 112 G N -0.338 108.479 108.800 0.029 0.000 2.408 112 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.217 112 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.217 112 G C 1.650 176.521 174.900 -0.048 0.000 1.150 112 G CA 1.210 46.298 45.100 -0.021 0.000 0.776 112 G HN 0.272 nan 8.290 nan 0.000 0.542 113 T N 1.612 116.118 114.554 -0.080 0.000 2.701 113 T HA -0.051 4.296 4.350 -0.004 0.000 0.263 113 T C 2.376 177.102 174.700 0.043 0.000 1.040 113 T CA 0.812 62.835 62.100 -0.129 0.000 1.147 113 T CB -0.083 68.608 68.868 -0.296 0.000 0.865 113 T HN 0.054 nan 8.240 nan 0.000 0.426 114 I N 1.766 122.416 120.570 0.132 0.000 2.226 114 I HA -0.079 4.089 4.170 -0.004 0.000 0.245 114 I C 2.865 179.051 176.117 0.114 0.000 1.100 114 I CA 1.290 62.680 61.300 0.149 0.000 1.374 114 I CB -1.900 36.188 38.000 0.146 0.000 1.057 114 I HN 0.308 nan 8.210 nan 0.000 0.413 115 G N 1.090 109.942 108.800 0.087 0.000 2.446 115 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.217 115 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.217 115 G C 1.473 176.433 174.900 0.100 0.000 1.168 115 G CA 1.126 46.271 45.100 0.076 0.000 0.771 115 G HN 0.561 nan 8.290 nan 0.000 0.551 116 Q N -0.061 119.781 119.800 0.070 0.000 2.119 116 Q HA 0.072 4.410 4.340 -0.004 0.000 0.201 116 Q C 2.270 178.373 176.000 0.171 0.000 0.972 116 Q CA 1.375 57.241 55.803 0.105 0.000 0.847 116 Q CB -0.654 28.103 28.738 0.032 0.000 0.903 116 Q HN 0.368 nan 8.270 nan 0.000 0.433 117 L N -0.075 121.245 121.223 0.161 0.000 2.056 117 L HA 0.043 4.380 4.340 -0.004 0.000 0.207 117 L C 2.069 179.010 176.870 0.118 0.000 1.078 117 L CA 1.517 56.457 54.840 0.167 0.000 0.749 117 L CB -0.495 41.705 42.059 0.234 0.000 0.901 117 L HN 0.379 nan 8.230 nan 0.000 0.433 118 L N -1.764 119.536 121.223 0.128 0.000 2.046 118 L HA -0.242 4.095 4.340 -0.004 0.000 0.208 118 L C 2.429 179.374 176.870 0.125 0.000 1.077 118 L CA 1.518 56.420 54.840 0.104 0.000 0.747 118 L CB -0.641 41.482 42.059 0.106 0.000 0.896 118 L HN 0.299 nan 8.230 nan 0.000 0.432 119 F N 0.282 120.255 119.950 0.038 0.000 2.069 119 F HA -0.280 4.245 4.527 -0.004 0.000 0.298 119 F C 2.660 178.478 175.800 0.031 0.000 1.113 119 F CA 2.002 60.040 58.000 0.064 0.000 1.214 119 F CB -0.318 38.720 39.000 0.063 0.000 0.978 119 F HN -0.074 nan 8.300 nan 0.000 0.474 120 S N -0.730 114.969 115.700 -0.002 0.000 2.368 120 S HA -0.162 4.305 4.470 -0.004 0.000 0.224 120 S C 1.952 176.420 174.600 -0.220 0.000 1.029 120 S CA 1.615 59.720 58.200 -0.159 0.000 0.988 120 S CB -0.562 62.603 63.200 -0.058 0.000 0.838 120 S HN 0.477 nan 8.310 nan 0.000 0.462 121 T N 2.732 117.208 114.554 -0.131 0.000 2.759 121 T HA 0.001 4.349 4.350 -0.004 0.000 0.269 121 T C 1.680 176.269 174.700 -0.187 0.000 1.042 121 T CA 0.993 63.002 62.100 -0.152 0.000 1.140 121 T CB -0.328 68.495 68.868 -0.075 0.000 0.864 121 T HN 0.251 nan 8.240 nan 0.000 0.455 122 L N -0.175 120.952 121.223 -0.161 0.000 2.044 122 L HA 0.060 4.398 4.340 -0.004 0.000 0.205 122 L C 2.774 179.485 176.870 -0.265 0.000 1.075 122 L CA 1.154 55.906 54.840 -0.146 0.000 0.747 122 L CB -0.236 41.803 42.059 -0.034 0.000 0.903 122 L HN 0.056 nan 8.230 nan 0.000 0.435 123 R N -0.681 119.546 120.500 -0.455 0.000 2.123 123 R HA 0.031 4.369 4.340 -0.004 0.000 0.209 123 R C 1.974 177.851 176.300 -0.704 0.000 1.078 123 R CA 0.723 56.407 56.100 -0.694 0.000 1.028 123 R CB -0.349 29.274 30.300 -1.129 0.000 0.939 123 R HN -0.002 nan 8.270 nan 0.000 0.463 124 V N 1.036 120.610 119.914 -0.567 0.000 2.358 124 V HA -0.225 3.892 4.120 -0.004 0.000 0.246 124 V C 2.232 177.996 176.094 -0.550 0.000 1.047 124 V CA 2.073 64.115 62.300 -0.429 0.000 1.035 124 V CB -0.586 31.062 31.823 -0.293 0.000 0.658 124 V HN 0.590 nan 8.190 nan 0.000 0.452 125 S N 0.008 115.327 115.700 -0.635 0.000 2.382 125 S HA -0.281 4.186 4.470 -0.004 0.000 0.228 125 S C 1.943 176.192 174.600 -0.586 0.000 1.027 125 S CA 1.721 59.395 58.200 -0.877 0.000 0.991 125 S CB -0.532 62.281 63.200 -0.644 0.000 0.823 125 S HN 0.711 nan 8.310 nan 0.000 0.469 126 E N 1.258 121.221 120.200 -0.394 0.000 2.160 126 E HA -0.123 4.225 4.350 -0.004 0.000 0.195 126 E C 1.925 178.418 176.600 -0.180 0.000 0.991 126 E CA 1.182 57.435 56.400 -0.244 0.000 0.810 126 E CB -0.384 29.176 29.700 -0.233 0.000 0.742 126 E HN 0.654 nan 8.360 nan 0.000 0.466 127 L N -0.312 120.770 121.223 -0.234 0.000 2.127 127 L HA -0.190 4.147 4.340 -0.004 0.000 0.211 127 L C 1.944 178.854 176.870 0.066 0.000 1.089 127 L CA 0.795 55.573 54.840 -0.103 0.000 0.757 127 L CB -0.532 41.441 42.059 -0.145 0.000 0.899 127 L HN 0.339 nan 8.230 nan 0.000 0.434 128 W N 0.574 121.795 121.300 -0.132 0.000 2.721 128 W HA -0.069 4.588 4.660 -0.005 0.000 0.245 128 W C 2.344 178.818 176.519 -0.075 0.000 1.276 128 W CA 0.144 57.426 57.345 -0.106 0.000 1.342 128 W CB -0.934 28.473 29.460 -0.087 0.000 1.135 128 W HN 0.355 nan 8.180 nan 0.000 0.654 129 Q N -0.039 119.835 119.800 0.125 0.000 2.369 129 Q HA 0.212 4.550 4.340 -0.004 0.000 0.206 129 Q C 1.328 177.358 176.000 0.050 0.000 0.963 129 Q CA 0.897 56.740 55.803 0.067 0.000 0.894 129 Q CB -0.190 28.564 28.738 0.026 0.000 0.965 129 Q HN 0.137 nan 8.270 nan 0.000 0.475 130 G N -0.932 107.901 108.800 0.056 0.000 2.758 130 G HA2 -0.035 3.922 3.960 -0.004 0.000 0.686 130 G HA3 -0.035 3.922 3.960 -0.004 0.000 0.686 130 G C 0.480 175.409 174.900 0.048 0.000 1.389 130 G CA -0.404 44.726 45.100 0.050 0.000 0.845 130 G HN 0.648 nan 8.290 nan 0.000 0.572 131 G N -2.407 106.427 108.800 0.056 0.000 2.176 131 G HA2 -0.062 3.895 3.960 -0.004 0.000 0.253 131 G HA3 -0.062 3.895 3.960 -0.004 0.000 0.253 131 G C 1.172 176.099 174.900 0.044 0.000 0.979 131 G CA 1.524 46.650 45.100 0.042 0.000 0.641 131 G HN 1.927 nan 8.290 nan 0.000 0.530 132 V N -0.479 119.475 119.914 0.067 0.000 2.950 132 V HA 0.466 4.583 4.120 -0.004 0.000 0.231 132 V C 1.227 177.375 176.094 0.089 0.000 1.205 132 V CA 0.722 63.056 62.300 0.058 0.000 1.239 132 V CB -0.386 31.461 31.823 0.040 0.000 1.050 132 V HN 0.340 nan 8.190 nan 0.000 0.498 133 F N 2.070 122.001 119.950 -0.033 0.000 2.529 133 F HA 0.263 4.788 4.527 -0.004 0.000 0.365 133 F C 0.547 176.323 175.800 -0.041 0.000 1.102 133 F CA 0.455 58.432 58.000 -0.038 0.000 1.271 133 F CB 0.328 39.309 39.000 -0.031 0.000 1.120 133 F HN 0.198 nan 8.300 nan 0.000 0.579 134 E N 2.773 122.797 120.200 -0.295 0.000 2.339 134 E HA 0.085 4.432 4.350 -0.004 0.000 0.262 134 E C 0.097 176.513 176.600 -0.306 0.000 0.934 134 E CA -0.848 55.451 56.400 -0.169 0.000 0.802 134 E CB 1.671 31.282 29.700 -0.149 0.000 1.275 134 E HN 0.599 nan 8.360 nan 0.000 0.427 135 Q N 1.594 121.319 119.800 -0.124 0.000 2.135 135 Q HA -0.215 4.122 4.340 -0.004 0.000 0.204 135 Q C 1.659 177.446 176.000 -0.355 0.000 0.981 135 Q CA 2.171 57.888 55.803 -0.143 0.000 0.856 135 Q CB -0.104 28.631 28.738 -0.004 0.000 0.902 135 Q HN 0.471 nan 8.270 nan 0.000 0.425 136 K N -1.220 119.050 120.400 -0.217 0.000 2.515 136 K HA 0.057 4.374 4.320 -0.004 0.000 0.196 136 K C 1.324 177.707 176.600 -0.361 0.000 1.038 136 K CA 1.214 57.418 56.287 -0.138 0.000 0.967 136 K CB 0.047 32.549 32.500 0.004 0.000 0.780 136 K HN -0.030 nan 8.250 nan 0.000 0.483 137 S N 0.946 116.230 115.700 -0.692 0.000 2.603 137 S HA -0.008 4.459 4.470 -0.004 0.000 0.220 137 S C 0.119 174.250 174.600 -0.782 0.000 0.967 137 S CA 0.293 57.906 58.200 -0.979 0.000 0.920 137 S CB 0.107 62.394 63.200 -1.522 0.000 0.773 137 S HN 0.321 nan 8.310 nan 0.000 0.529 138 T N 3.203 117.450 114.554 -0.511 0.000 3.185 138 T HA 0.189 4.537 4.350 -0.004 0.000 0.287 138 T C -0.203 174.619 174.700 0.204 0.000 1.051 138 T CA 0.182 62.229 62.100 -0.088 0.000 1.051 138 T CB -0.314 68.374 68.868 -0.300 0.000 1.034 138 T HN 0.420 nan 8.240 nan 0.000 0.685 139 H N 2.058 121.186 119.070 0.097 0.000 2.679 139 H HA 0.208 4.761 4.556 -0.004 0.000 0.367 139 H C -1.739 173.690 175.328 0.168 0.000 1.162 139 H CA -2.799 53.304 56.048 0.091 0.000 1.181 139 H CB 2.368 32.106 29.762 -0.039 0.000 1.693 139 H HN 0.120 nan 8.280 nan 0.000 0.538 140 P HA -0.189 nan 4.420 nan 0.000 0.218 140 P C 1.421 178.816 177.300 0.158 0.000 1.148 140 P CA 1.514 64.746 63.100 0.220 0.000 0.822 140 P CB 0.157 32.019 31.700 0.270 0.000 0.784 141 S N -1.298 114.454 115.700 0.087 0.000 2.440 141 S HA -0.220 4.247 4.470 -0.004 0.000 0.238 141 S C 1.774 176.221 174.600 -0.255 0.000 1.010 141 S CA 0.759 58.856 58.200 -0.173 0.000 0.972 141 S CB -1.876 60.986 63.200 -0.565 0.000 0.774 141 S HN 0.107 nan 8.310 nan 0.000 0.501 142 F N 1.838 121.582 119.950 -0.343 0.000 2.250 142 F HA -0.106 4.419 4.527 -0.004 0.000 0.301 142 F C 1.798 177.343 175.800 -0.425 0.000 1.077 142 F CA 0.996 58.693 58.000 -0.505 0.000 1.348 142 F CB -0.419 38.139 39.000 -0.737 0.000 1.040 142 F HN 0.095 nan 8.300 nan 0.000 0.509 143 Y N 0.296 120.543 120.300 -0.088 0.000 2.315 143 Y HA -0.227 4.320 4.550 -0.004 0.000 0.288 143 Y C 2.174 177.962 175.900 -0.186 0.000 1.154 143 Y CA 1.199 59.257 58.100 -0.070 0.000 1.229 143 Y CB -1.006 37.507 38.460 0.087 0.000 0.980 143 Y HN 0.117 nan 8.280 nan 0.000 0.540 144 L N 0.185 121.353 121.223 -0.092 0.000 1.994 144 L HA -0.161 4.176 4.340 -0.004 0.000 0.208 144 L C -0.211 176.566 176.870 -0.154 0.000 1.071 144 L CA 1.372 56.146 54.840 -0.111 0.000 0.745 144 L CB -1.823 40.141 42.059 -0.158 0.000 0.892 144 L HN 0.144 nan 8.230 nan 0.000 0.431 145 P HA -0.031 nan 4.420 nan 0.000 0.224 145 P C 1.189 178.374 177.300 -0.192 0.000 1.157 145 P CA 1.426 64.448 63.100 -0.130 0.000 0.799 145 P CB 0.214 31.887 31.700 -0.044 0.000 0.809 146 A N -0.602 121.999 122.820 -0.364 0.000 1.935 146 A HA 0.085 4.403 4.320 -0.004 0.000 0.214 146 A C 2.100 179.581 177.584 -0.171 0.000 1.178 146 A CA 1.470 53.308 52.037 -0.331 0.000 0.640 146 A CB -0.742 17.909 19.000 -0.581 0.000 0.825 146 A HN 0.073 nan 8.150 nan 0.000 0.447 147 V N -2.121 117.702 119.914 -0.152 0.000 3.278 147 V HA 0.201 4.319 4.120 -0.004 0.000 0.215 147 V C 2.654 178.558 176.094 -0.318 0.000 1.287 147 V CA 0.677 62.822 62.300 -0.259 0.000 1.302 147 V CB -0.750 31.052 31.823 -0.035 0.000 1.228 147 V HN 0.403 nan 8.190 nan 0.000 0.523 148 A N 0.529 123.300 122.820 -0.081 0.000 1.940 148 A HA -0.096 4.221 4.320 -0.004 0.000 0.219 148 A C 2.269 179.864 177.584 0.019 0.000 1.176 148 A CA 2.431 54.492 52.037 0.041 0.000 0.631 148 A CB -0.748 18.288 19.000 0.059 0.000 0.814 148 A HN 0.651 nan 8.150 nan 0.000 0.446 149 A N 0.176 122.974 122.820 -0.036 0.000 1.898 149 A HA -0.176 4.141 4.320 -0.004 0.000 0.216 149 A C 1.955 179.532 177.584 -0.012 0.000 1.181 149 A CA 1.621 53.642 52.037 -0.025 0.000 0.620 149 A CB -0.566 18.420 19.000 -0.023 0.000 0.819 149 A HN 0.567 nan 8.150 nan 0.000 0.442 150 N N -0.626 118.054 118.700 -0.033 0.000 2.142 150 N HA -0.103 4.635 4.740 -0.004 0.000 0.186 150 N C 1.356 176.940 175.510 0.123 0.000 1.023 150 N CA 1.286 54.372 53.050 0.059 0.000 0.852 150 N CB -0.509 37.968 38.487 -0.017 0.000 0.998 150 N HN 0.431 nan 8.380 nan 0.000 0.424 151 F N 1.711 121.709 119.950 0.080 0.000 2.216 151 F HA -0.064 4.460 4.527 -0.004 0.000 0.300 151 F C 2.526 178.352 175.800 0.042 0.000 1.085 151 F CA 0.785 58.845 58.000 0.100 0.000 1.326 151 F CB -1.192 37.854 39.000 0.076 0.000 1.027 151 F HN 0.003 nan 8.300 nan 0.000 0.497 152 T N -1.299 113.353 114.554 0.165 0.000 2.812 152 T HA -0.125 4.222 4.350 -0.004 0.000 0.264 152 T C 2.321 176.965 174.700 -0.093 0.000 1.042 152 T CA 1.500 63.616 62.100 0.027 0.000 1.140 152 T CB -0.414 68.449 68.868 -0.008 0.000 0.870 152 T HN 0.134 nan 8.240 nan 0.000 0.445 153 S N 1.415 117.013 115.700 -0.170 0.000 2.370 153 S HA -0.095 4.372 4.470 -0.004 0.000 0.226 153 S C 2.561 176.961 174.600 -0.333 0.000 1.033 153 S CA 1.054 59.001 58.200 -0.423 0.000 1.011 153 S CB -0.592 62.093 63.200 -0.859 0.000 0.852 153 S HN 0.591 nan 8.310 nan 0.000 0.457 154 A N 1.307 124.094 122.820 -0.055 0.000 1.865 154 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 154 A C 2.374 179.913 177.584 -0.076 0.000 1.191 154 A CA 2.136 54.215 52.037 0.070 0.000 0.623 154 A CB -1.092 18.116 19.000 0.346 0.000 0.826 154 A HN 0.464 nan 8.150 nan 0.000 0.444 155 S N 0.026 115.691 115.700 -0.059 0.000 2.368 155 S HA -0.114 4.354 4.470 -0.004 0.000 0.225 155 S C 2.300 176.771 174.600 -0.215 0.000 1.030 155 S CA 1.504 59.625 58.200 -0.131 0.000 0.999 155 S CB -0.308 62.852 63.200 -0.067 0.000 0.844 155 S HN 0.645 nan 8.310 nan 0.000 0.459 156 S N 1.651 117.210 115.700 -0.235 0.000 2.368 156 S HA 0.103 4.571 4.470 -0.004 0.000 0.224 156 S C 1.802 176.186 174.600 -0.360 0.000 1.029 156 S CA 0.777 58.795 58.200 -0.304 0.000 0.988 156 S CB -0.357 62.654 63.200 -0.315 0.000 0.838 156 S HN 0.351 nan 8.310 nan 0.000 0.462 157 L N 1.127 122.126 121.223 -0.373 0.000 2.141 157 L HA -0.068 4.270 4.340 -0.004 0.000 0.209 157 L C 2.758 179.486 176.870 -0.237 0.000 1.094 157 L CA 1.000 55.647 54.840 -0.322 0.000 0.763 157 L CB -0.660 41.207 42.059 -0.320 0.000 0.908 157 L HN 0.320 nan 8.230 nan 0.000 0.437 158 A N 0.144 122.752 122.820 -0.354 0.000 1.933 158 A HA -0.227 4.090 4.320 -0.004 0.000 0.218 158 A C 2.208 179.479 177.584 -0.522 0.000 1.175 158 A CA 1.524 53.194 52.037 -0.611 0.000 0.628 158 A CB -0.633 17.997 19.000 -0.616 0.000 0.814 158 A HN 0.333 nan 8.150 nan 0.000 0.444 159 L N -0.249 120.731 121.223 -0.404 0.000 2.079 159 L HA -0.093 4.245 4.340 -0.004 0.000 0.210 159 L C 1.951 178.535 176.870 -0.475 0.000 1.081 159 L CA 1.701 56.274 54.840 -0.445 0.000 0.752 159 L CB -0.364 41.388 42.059 -0.512 0.000 0.896 159 L HN 0.398 nan 8.230 nan 0.000 0.433 160 L N -0.736 120.282 121.223 -0.341 0.000 2.610 160 L HA 0.200 4.537 4.340 -0.004 0.000 0.232 160 L C 1.584 178.329 176.870 -0.209 0.000 1.149 160 L CA 0.591 55.333 54.840 -0.164 0.000 0.872 160 L CB -0.685 41.407 42.059 0.056 0.000 0.992 160 L HN 0.572 nan 8.230 nan 0.000 0.447 161 G N -1.138 107.515 108.800 -0.246 0.000 2.176 161 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.232 161 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.232 161 G C -0.044 174.732 174.900 -0.206 0.000 0.986 161 G CA -0.466 44.525 45.100 -0.182 0.000 0.643 161 G HN 0.309 nan 8.290 nan 0.000 0.522 162 Y N 1.541 121.798 120.300 -0.072 0.000 2.767 162 Y HA 0.496 5.044 4.550 -0.005 0.000 0.354 162 Y C 1.720 177.585 175.900 -0.058 0.000 1.292 162 Y CA -0.259 57.851 58.100 0.016 0.000 1.749 162 Y CB -0.153 38.339 38.460 0.054 0.000 1.841 162 Y HN 0.334 nan 8.280 nan 0.000 0.454 163 H N -0.680 118.433 119.070 0.071 0.000 2.357 163 H HA -0.133 4.420 4.556 -0.004 0.000 0.301 163 H C 1.403 176.781 175.328 0.084 0.000 1.082 163 H CA 2.014 58.046 56.048 -0.027 0.000 1.342 163 H CB 0.299 30.023 29.762 -0.062 0.000 1.389 163 H HN 0.430 nan 8.280 nan 0.000 0.511 164 D N 0.147 120.743 120.400 0.327 0.000 2.117 164 D HA -0.100 4.538 4.640 -0.004 0.000 0.198 164 D C 2.275 178.764 176.300 0.314 0.000 0.982 164 D CA 0.572 54.785 54.000 0.356 0.000 0.828 164 D CB -0.263 40.702 40.800 0.275 0.000 0.967 164 D HN 0.282 nan 8.370 nan 0.000 0.464 165 L N 0.663 122.061 121.223 0.291 0.000 2.042 165 L HA -0.110 4.227 4.340 -0.004 0.000 0.210 165 L C 2.548 179.625 176.870 0.345 0.000 1.076 165 L CA 1.407 56.428 54.840 0.301 0.000 0.749 165 L CB -0.757 41.490 42.059 0.312 0.000 0.893 165 L HN 0.102 nan 8.230 nan 0.000 0.432 166 G N -1.099 107.832 108.800 0.218 0.000 2.440 166 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.218 166 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.218 166 G C 1.391 176.434 174.900 0.238 0.000 1.154 166 G CA 0.670 45.853 45.100 0.139 0.000 0.767 166 G HN 0.330 nan 8.290 nan 0.000 0.552 167 Y N 0.467 120.911 120.300 0.239 0.000 2.274 167 Y HA -0.027 4.520 4.550 -0.004 0.000 0.290 167 Y C 2.810 178.893 175.900 0.305 0.000 1.145 167 Y CA 0.448 58.719 58.100 0.286 0.000 1.203 167 Y CB -0.053 38.529 38.460 0.203 0.000 0.984 167 Y HN 0.089 nan 8.280 nan 0.000 0.533 168 L N -1.673 119.764 121.223 0.355 0.000 2.017 168 L HA -0.252 4.085 4.340 -0.004 0.000 0.208 168 L C 2.041 178.959 176.870 0.079 0.000 1.073 168 L CA 1.413 56.341 54.840 0.148 0.000 0.745 168 L CB -0.752 41.299 42.059 -0.012 0.000 0.894 168 L HN 0.187 nan 8.230 nan 0.000 0.432 169 F N -0.765 119.292 119.950 0.179 0.000 2.171 169 F HA -0.238 4.287 4.527 -0.004 0.000 0.300 169 F C 2.372 178.283 175.800 0.184 0.000 1.090 169 F CA 1.465 59.545 58.000 0.132 0.000 1.293 169 F CB -0.611 38.444 39.000 0.092 0.000 1.013 169 F HN -0.052 nan 8.300 nan 0.000 0.486 170 F N 0.838 121.006 119.950 0.364 0.000 2.102 170 F HA -0.075 4.449 4.527 -0.005 0.000 0.298 170 F C 2.376 178.403 175.800 0.379 0.000 1.105 170 F CA 1.748 60.008 58.000 0.433 0.000 1.239 170 F CB -1.004 38.241 39.000 0.409 0.000 0.991 170 F HN -0.066 nan 8.300 nan 0.000 0.474 171 G N -0.314 108.641 108.800 0.258 0.000 2.418 171 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.217 171 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.217 171 G C 1.839 176.734 174.900 -0.008 0.000 1.158 171 G CA 0.835 45.995 45.100 0.100 0.000 0.771 171 G HN 0.637 nan 8.290 nan 0.000 0.545 172 A N 0.932 123.747 122.820 -0.008 0.000 1.883 172 A HA 0.092 4.409 4.320 -0.004 0.000 0.217 172 A C 2.711 180.224 177.584 -0.117 0.000 1.186 172 A CA 2.277 54.283 52.037 -0.051 0.000 0.624 172 A CB -1.133 17.825 19.000 -0.070 0.000 0.822 172 A HN 0.545 nan 8.150 nan 0.000 0.444 173 G N -1.057 107.589 108.800 -0.257 0.000 2.402 173 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.216 173 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.216 173 G C 1.675 176.300 174.900 -0.460 0.000 1.162 173 G CA 1.164 45.872 45.100 -0.654 0.000 0.777 173 G HN 0.495 nan 8.290 nan 0.000 0.539 174 M N -0.093 119.398 119.600 -0.181 0.000 2.099 174 M HA 0.092 4.569 4.480 -0.004 0.000 0.262 174 M C 2.440 178.822 176.300 0.137 0.000 1.067 174 M CA 1.368 56.772 55.300 0.174 0.000 1.124 174 M CB -0.147 32.419 32.600 -0.056 0.000 1.353 174 M HN 0.220 nan 8.290 nan 0.000 0.410 175 I N 0.226 120.813 120.570 0.029 0.000 2.353 175 I HA -0.190 3.978 4.170 -0.004 0.000 0.248 175 I C 2.613 178.774 176.117 0.072 0.000 1.119 175 I CA 0.965 62.279 61.300 0.023 0.000 1.417 175 I CB -0.631 37.377 38.000 0.012 0.000 1.078 175 I HN 0.358 nan 8.210 nan 0.000 0.421 176 A N 0.629 123.503 122.820 0.090 0.000 1.940 176 A HA -0.273 4.044 4.320 -0.004 0.000 0.219 176 A C 2.094 179.874 177.584 0.326 0.000 1.176 176 A CA 1.716 53.853 52.037 0.167 0.000 0.631 176 A CB -1.090 17.969 19.000 0.098 0.000 0.814 176 A HN 0.695 nan 8.150 nan 0.000 0.446 177 W N 1.767 123.143 121.300 0.126 0.000 2.354 177 W HA -0.204 4.454 4.660 -0.004 0.000 0.315 177 W C 1.910 178.580 176.519 0.251 0.000 1.206 177 W CA 1.914 59.409 57.345 0.249 0.000 1.290 177 W CB -0.791 28.762 29.460 0.155 0.000 1.152 177 W HN 0.478 nan 8.180 nan 0.000 0.489 178 I N -1.159 119.282 120.570 -0.215 0.000 2.614 178 I HA -0.115 4.053 4.170 -0.004 0.000 0.258 178 I C 2.071 178.111 176.117 -0.129 0.000 1.189 178 I CA 1.497 62.528 61.300 -0.449 0.000 1.462 178 I CB -0.740 36.938 38.000 -0.538 0.000 1.092 178 I HN 0.029 nan 8.210 nan 0.000 0.442 179 I N -0.056 120.533 120.570 0.033 0.000 2.716 179 I HA -0.132 4.035 4.170 -0.004 0.000 0.259 179 I C 2.150 178.366 176.117 0.165 0.000 1.172 179 I CA 0.955 62.300 61.300 0.075 0.000 1.478 179 I CB -0.047 38.007 38.000 0.089 0.000 1.104 179 I HN 0.265 nan 8.210 nan 0.000 0.439 180 F N 1.206 121.239 119.950 0.139 0.000 2.317 180 F HA -0.025 4.500 4.527 -0.005 0.000 0.290 180 F C 2.361 178.247 175.800 0.143 0.000 1.075 180 F CA 1.168 59.250 58.000 0.137 0.000 1.380 180 F CB -0.185 38.977 39.000 0.269 0.000 1.093 180 F HN -0.042 nan 8.300 nan 0.000 0.524 181 E N 0.444 120.760 120.200 0.193 0.000 2.130 181 E HA -0.213 4.135 4.350 -0.004 0.000 0.196 181 E C -0.738 175.834 176.600 -0.047 0.000 0.998 181 E CA 1.658 58.154 56.400 0.161 0.000 0.806 181 E CB -0.946 29.009 29.700 0.426 0.000 0.738 181 E HN 0.266 nan 8.360 nan 0.000 0.459 182 P HA -0.176 nan 4.420 nan 0.000 0.215 182 P C 1.594 178.830 177.300 -0.105 0.000 1.153 182 P CA 1.930 64.989 63.100 -0.068 0.000 0.853 182 P CB -0.138 31.519 31.700 -0.073 0.000 0.788 183 V N -3.132 116.658 119.914 -0.206 0.000 2.719 183 V HA -0.104 4.014 4.120 -0.004 0.000 0.252 183 V C 2.150 178.103 176.094 -0.234 0.000 1.065 183 V CA 1.047 63.226 62.300 -0.200 0.000 1.086 183 V CB -1.738 29.966 31.823 -0.198 0.000 0.700 183 V HN -0.048 nan 8.190 nan 0.000 0.467 184 L N 0.320 121.268 121.223 -0.460 0.000 2.017 184 L HA -0.028 4.309 4.340 -0.004 0.000 0.208 184 L C 2.348 179.215 176.870 -0.005 0.000 1.073 184 L CA 2.087 56.754 54.840 -0.288 0.000 0.745 184 L CB -0.588 41.227 42.059 -0.407 0.000 0.894 184 L HN 0.291 nan 8.230 nan 0.000 0.432 185 L N -0.975 120.259 121.223 0.018 0.000 2.093 185 L HA -0.188 4.149 4.340 -0.004 0.000 0.208 185 L C 2.623 179.525 176.870 0.053 0.000 1.085 185 L CA 1.316 56.205 54.840 0.082 0.000 0.755 185 L CB -0.666 41.468 42.059 0.125 0.000 0.904 185 L HN 0.398 nan 8.230 nan 0.000 0.435 186 Q N 0.027 119.847 119.800 0.033 0.000 2.084 186 Q HA -0.279 4.058 4.340 -0.004 0.000 0.202 186 Q C 2.169 178.201 176.000 0.054 0.000 0.978 186 Q CA 1.979 57.800 55.803 0.031 0.000 0.844 186 Q CB -0.246 28.503 28.738 0.018 0.000 0.898 186 Q HN 0.494 nan 8.270 nan 0.000 0.426 187 H N -0.462 118.600 119.070 -0.014 0.000 2.353 187 H HA -0.070 4.483 4.556 -0.004 0.000 0.300 187 H C 1.645 176.991 175.328 0.031 0.000 1.090 187 H CA 2.037 58.090 56.048 0.009 0.000 1.327 187 H CB -0.203 29.565 29.762 0.010 0.000 1.383 187 H HN 0.313 nan 8.280 nan 0.000 0.508 188 L N -0.247 120.967 121.223 -0.016 0.000 2.046 188 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 188 L C 2.772 179.590 176.870 -0.087 0.000 1.077 188 L CA 1.355 56.166 54.840 -0.048 0.000 0.747 188 L CB -0.393 41.704 42.059 0.064 0.000 0.896 188 L HN 0.279 nan 8.230 nan 0.000 0.432 189 R N 0.050 120.514 120.500 -0.060 0.000 2.091 189 R HA -0.151 4.186 4.340 -0.004 0.000 0.238 189 R C 2.226 178.476 176.300 -0.083 0.000 1.136 189 R CA 1.501 57.559 56.100 -0.071 0.000 0.959 189 R CB -0.292 29.983 30.300 -0.042 0.000 0.856 189 R HN 0.371 nan 8.270 nan 0.000 0.437 190 I N -0.916 119.600 120.570 -0.090 0.000 2.339 190 I HA -0.129 4.039 4.170 -0.004 0.000 0.245 190 I C 1.662 177.717 176.117 -0.103 0.000 1.096 190 I CA 1.110 62.364 61.300 -0.077 0.000 1.408 190 I CB 0.152 38.126 38.000 -0.043 0.000 1.092 190 I HN 0.021 nan 8.210 nan 0.000 0.423 191 S N -1.463 114.108 115.700 -0.216 0.000 2.575 191 S HA 0.157 4.624 4.470 -0.004 0.000 0.230 191 S C 0.689 175.200 174.600 -0.149 0.000 1.062 191 S CA 0.297 58.376 58.200 -0.203 0.000 0.913 191 S CB 0.602 63.620 63.200 -0.302 0.000 0.837 191 S HN 0.415 nan 8.310 nan 0.000 0.487 192 S N 0.131 115.712 115.700 -0.198 0.000 3.245 192 S HA -0.215 4.252 4.470 -0.004 0.000 0.631 192 S C -1.083 173.569 174.600 0.088 0.000 2.821 192 S CA 0.737 58.946 58.200 0.015 0.000 3.266 192 S CB -1.063 62.243 63.200 0.176 0.000 0.314 192 S HN 0.266 nan 8.310 nan 0.000 1.621 193 L N 1.715 123.084 121.223 0.243 0.000 2.381 193 L HA 0.609 4.946 4.340 -0.004 0.000 0.268 193 L C -0.231 176.748 176.870 0.181 0.000 0.997 193 L CA -0.200 54.760 54.840 0.200 0.000 0.818 193 L CB 1.402 43.548 42.059 0.144 0.000 1.310 193 L HN 0.752 nan 8.230 nan 0.000 0.416 194 E N 3.812 124.146 120.200 0.224 0.000 2.404 194 E HA 0.118 4.465 4.350 -0.004 0.000 0.261 194 E C -1.675 174.888 176.600 -0.060 0.000 1.074 194 E CA -0.963 55.492 56.400 0.092 0.000 0.917 194 E CB 0.166 29.940 29.700 0.124 0.000 0.965 194 E HN 0.354 nan 8.360 nan 0.000 0.433 195 P HA -0.265 nan 4.420 nan 0.000 0.216 195 P C 1.110 178.272 177.300 -0.230 0.000 1.150 195 P CA 1.321 64.282 63.100 -0.232 0.000 0.843 195 P CB 0.094 31.675 31.700 -0.199 0.000 0.787 196 Q N -1.283 118.329 119.800 -0.314 0.000 2.364 196 Q HA -0.128 4.210 4.340 -0.004 0.000 0.209 196 Q C 0.987 176.736 176.000 -0.418 0.000 0.977 196 Q CA 1.624 57.178 55.803 -0.416 0.000 0.885 196 Q CB -0.969 27.425 28.738 -0.573 0.000 0.941 196 Q HN 0.292 nan 8.270 nan 0.000 0.464 197 F N 0.109 120.042 119.950 -0.029 0.000 2.704 197 F HA 0.383 4.907 4.527 -0.004 0.000 0.304 197 F C 2.147 177.915 175.800 -0.054 0.000 1.094 197 F CA -0.622 57.369 58.000 -0.015 0.000 1.275 197 F CB 0.153 39.111 39.000 -0.068 0.000 1.073 197 F HN -0.077 nan 8.300 nan 0.000 0.586 198 R N 0.498 121.000 120.500 0.004 0.000 2.148 198 R HA -0.063 4.275 4.340 -0.004 0.000 0.227 198 R C 2.320 178.618 176.300 -0.004 0.000 1.103 198 R CA 0.992 57.036 56.100 -0.092 0.000 0.983 198 R CB -0.343 29.721 30.300 -0.393 0.000 0.874 198 R HN 0.250 nan 8.270 nan 0.000 0.451 199 A N 0.516 123.358 122.820 0.037 0.000 2.070 199 A HA -0.164 4.154 4.320 -0.004 0.000 0.220 199 A C 2.063 179.722 177.584 0.125 0.000 1.159 199 A CA 1.916 54.025 52.037 0.119 0.000 0.656 199 A CB -0.740 18.341 19.000 0.136 0.000 0.800 199 A HN 0.504 nan 8.150 nan 0.000 0.453 200 T N -3.178 111.463 114.554 0.145 0.000 3.051 200 T HA -0.061 4.286 4.350 -0.004 0.000 0.269 200 T C 1.641 176.393 174.700 0.087 0.000 1.127 200 T CA 1.099 63.298 62.100 0.165 0.000 1.107 200 T CB -0.425 68.603 68.868 0.267 0.000 0.898 200 T HN 0.248 nan 8.240 nan 0.000 0.517 201 M N 1.526 121.168 119.600 0.069 0.000 2.346 201 M HA 0.037 4.514 4.480 -0.004 0.000 0.263 201 M C 2.579 178.762 176.300 -0.195 0.000 1.064 201 M CA 1.294 56.637 55.300 0.071 0.000 1.083 201 M CB -1.704 31.024 32.600 0.213 0.000 1.399 201 M HN 0.570 nan 8.290 nan 0.000 0.435 202 G N 0.380 108.787 108.800 -0.654 0.000 2.462 202 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.220 202 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.220 202 G C 1.584 176.186 174.900 -0.497 0.000 1.121 202 G CA 0.437 44.620 45.100 -1.528 0.000 0.758 202 G HN 0.508 nan 8.290 nan 0.000 0.559 203 I N 0.620 121.115 120.570 -0.126 0.000 2.614 203 I HA -0.118 4.049 4.170 -0.004 0.000 0.258 203 I C 2.480 178.665 176.117 0.113 0.000 1.189 203 I CA 0.195 61.539 61.300 0.075 0.000 1.462 203 I CB -0.122 38.009 38.000 0.219 0.000 1.092 203 I HN 0.001 nan 8.210 nan 0.000 0.442 204 V N 0.898 120.898 119.914 0.143 0.000 2.594 204 V HA -0.241 3.876 4.120 -0.004 0.000 0.253 204 V C 2.342 178.477 176.094 0.069 0.000 1.069 204 V CA 1.295 63.716 62.300 0.202 0.000 1.082 204 V CB -0.480 31.502 31.823 0.266 0.000 0.680 204 V HN 0.386 nan 8.190 nan 0.000 0.469 205 L N 0.747 121.999 121.223 0.047 0.000 2.275 205 L HA 0.003 4.341 4.340 -0.004 0.000 0.215 205 L C 2.374 179.290 176.870 0.076 0.000 1.119 205 L CA 1.948 56.850 54.840 0.104 0.000 0.790 205 L CB -0.730 41.449 42.059 0.200 0.000 0.919 205 L HN 0.214 nan 8.230 nan 0.000 0.443 206 A N 0.018 122.829 122.820 -0.015 0.000 1.873 206 A HA -0.025 4.292 4.320 -0.004 0.000 0.215 206 A C 0.020 177.475 177.584 -0.215 0.000 1.186 206 A CA 1.441 53.452 52.037 -0.043 0.000 0.616 206 A CB -1.841 17.140 19.000 -0.032 0.000 0.823 206 A HN 0.382 nan 8.150 nan 0.000 0.442 207 P HA -0.180 nan 4.420 nan 0.000 0.214 207 P C 1.802 178.516 177.300 -0.977 0.000 1.163 207 P CA 2.274 64.817 63.100 -0.929 0.000 0.889 207 P CB -0.126 30.521 31.700 -1.755 0.000 0.790 208 A N -1.902 120.416 122.820 -0.837 0.000 1.930 208 A HA -0.154 4.163 4.320 -0.004 0.000 0.217 208 A C 1.932 179.269 177.584 -0.412 0.000 1.175 208 A CA 1.407 53.085 52.037 -0.599 0.000 0.627 208 A CB -1.685 17.129 19.000 -0.310 0.000 0.815 208 A HN 0.062 nan 8.150 nan 0.000 0.443 209 F N 0.100 119.938 119.950 -0.187 0.000 2.163 209 F HA -0.102 4.423 4.527 -0.003 0.000 0.297 209 F C 2.570 178.314 175.800 -0.092 0.000 1.094 209 F CA 1.439 59.390 58.000 -0.081 0.000 1.290 209 F CB -0.790 38.149 39.000 -0.101 0.000 1.017 209 F HN 0.148 nan 8.300 nan 0.000 0.483 210 V N -2.419 117.493 119.914 -0.002 0.000 2.407 210 V HA -0.272 3.845 4.120 -0.004 0.000 0.248 210 V C 2.407 178.258 176.094 -0.404 0.000 1.055 210 V CA 1.616 63.866 62.300 -0.084 0.000 1.049 210 V CB -1.708 30.125 31.823 0.016 0.000 0.662 210 V HN 0.537 nan 8.190 nan 0.000 0.455 211 C N -0.173 118.706 119.300 -0.701 0.000 2.413 211 C HA -0.131 4.326 4.460 -0.004 0.000 0.277 211 C C 2.806 177.691 174.990 -0.175 0.000 1.228 211 C CA 1.676 60.115 59.018 -0.965 0.000 1.731 211 C CB -0.869 26.524 27.740 -0.579 0.000 2.042 211 C HN 0.505 nan 8.230 nan 0.000 0.468 212 V N 0.244 120.155 119.914 -0.005 0.000 2.515 212 V HA -0.094 4.023 4.120 -0.004 0.000 0.250 212 V C 2.716 178.902 176.094 0.153 0.000 1.058 212 V CA 2.638 65.043 62.300 0.174 0.000 1.064 212 V CB -0.628 31.346 31.823 0.251 0.000 0.675 212 V HN 0.753 nan 8.190 nan 0.000 0.461 213 S N -0.243 115.522 115.700 0.108 0.000 2.356 213 S HA -0.164 4.303 4.470 -0.004 0.000 0.223 213 S C 2.162 176.772 174.600 0.017 0.000 1.032 213 S CA 1.840 60.093 58.200 0.088 0.000 1.005 213 S CB -0.481 62.782 63.200 0.106 0.000 0.867 213 S HN 0.819 nan 8.310 nan 0.000 0.449 214 A N 0.175 122.994 122.820 -0.002 0.000 1.902 214 A HA -0.071 4.247 4.320 -0.004 0.000 0.217 214 A C 2.045 179.580 177.584 -0.082 0.000 1.181 214 A CA 1.793 53.840 52.037 0.016 0.000 0.623 214 A CB -1.232 17.853 19.000 0.141 0.000 0.818 214 A HN 0.747 nan 8.150 nan 0.000 0.443 215 Y N 0.568 120.723 120.300 -0.242 0.000 2.128 215 Y HA -0.170 4.378 4.550 -0.005 0.000 0.284 215 Y C 1.926 177.623 175.900 -0.337 0.000 1.154 215 Y CA 1.861 59.637 58.100 -0.540 0.000 1.149 215 Y CB -0.456 37.782 38.460 -0.371 0.000 0.976 215 Y HN 0.211 nan 8.280 nan 0.000 0.505 216 L N -0.145 120.904 121.223 -0.289 0.000 2.201 216 L HA -0.176 4.161 4.340 -0.004 0.000 0.212 216 L C 2.663 179.327 176.870 -0.342 0.000 1.105 216 L CA 1.441 56.072 54.840 -0.348 0.000 0.775 216 L CB -0.748 41.207 42.059 -0.173 0.000 0.913 216 L HN 0.376 nan 8.230 nan 0.000 0.440 217 S N -0.282 115.247 115.700 -0.285 0.000 2.453 217 S HA -0.049 4.418 4.470 -0.004 0.000 0.231 217 S C 1.748 176.136 174.600 -0.354 0.000 1.005 217 S CA 0.661 58.696 58.200 -0.276 0.000 0.949 217 S CB -0.304 62.779 63.200 -0.195 0.000 0.774 217 S HN 0.434 nan 8.310 nan 0.000 0.510 218 I N 2.304 122.590 120.570 -0.473 0.000 2.867 218 I HA 0.059 4.226 4.170 -0.004 0.000 0.265 218 I C 1.631 177.392 176.117 -0.593 0.000 1.162 218 I CA 0.568 61.527 61.300 -0.567 0.000 1.471 218 I CB -0.252 37.222 38.000 -0.877 0.000 1.123 218 I HN 0.384 nan 8.210 nan 0.000 0.440 219 N N 0.467 118.782 118.700 -0.641 0.000 2.327 219 N HA -0.114 4.623 4.740 -0.004 0.000 0.231 219 N C 0.123 175.401 175.510 -0.386 0.000 1.130 219 N CA -0.026 52.708 53.050 -0.527 0.000 0.845 219 N CB -0.500 37.597 38.487 -0.650 0.000 1.073 219 N HN 0.326 nan 8.380 nan 0.000 0.496 220 H N -0.913 118.040 119.070 -0.195 0.000 2.899 220 H HA -0.138 4.416 4.556 -0.005 0.000 0.282 220 H C 1.192 176.408 175.328 -0.187 0.000 1.198 220 H CA 0.954 56.903 56.048 -0.165 0.000 1.140 220 H CB -1.807 27.867 29.762 -0.147 0.000 1.317 220 H HN 0.639 nan 8.280 nan 0.000 0.375 221 G N 0.599 109.286 108.800 -0.187 0.000 2.160 221 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.251 221 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.251 221 G C 0.051 174.845 174.900 -0.178 0.000 1.008 221 G CA 0.669 45.650 45.100 -0.198 0.000 0.724 221 G HN 0.746 nan 8.290 nan 0.000 0.514 222 E N 0.397 120.488 120.200 -0.182 0.000 2.129 222 E HA 0.386 4.734 4.350 -0.004 0.000 0.283 222 E C 0.404 176.889 176.600 -0.193 0.000 1.080 222 E CA -0.623 55.688 56.400 -0.148 0.000 0.867 222 E CB 0.600 30.243 29.700 -0.095 0.000 1.056 222 E HN 0.113 nan 8.360 nan 0.000 0.404 223 V N 6.936 126.699 119.914 -0.252 0.000 2.352 223 V HA 0.042 4.160 4.120 -0.004 0.000 0.253 223 V C 0.223 176.186 176.094 -0.218 0.000 1.083 223 V CA -0.135 61.929 62.300 -0.392 0.000 0.993 223 V CB -0.110 31.301 31.823 -0.687 0.000 1.111 223 V HN 0.692 nan 8.190 nan 0.000 0.490 224 D N 2.680 123.028 120.400 -0.087 0.000 2.627 224 D HA 0.258 4.895 4.640 -0.004 0.000 0.259 224 D C 1.172 177.491 176.300 0.032 0.000 1.164 224 D CA -0.457 53.542 54.000 -0.002 0.000 1.087 224 D CB 0.606 41.446 40.800 0.068 0.000 1.217 224 D HN 0.127 nan 8.370 nan 0.000 0.630 225 T N -0.306 114.277 114.554 0.049 0.000 2.708 225 T HA -0.127 4.221 4.350 -0.004 0.000 0.266 225 T C 1.708 176.448 174.700 0.066 0.000 1.037 225 T CA 1.344 63.479 62.100 0.059 0.000 1.146 225 T CB -0.382 68.513 68.868 0.046 0.000 0.865 225 T HN 0.320 nan 8.240 nan 0.000 0.435 226 L N 1.570 122.815 121.223 0.037 0.000 2.012 226 L HA -0.034 4.303 4.340 -0.004 0.000 0.210 226 L C 2.589 179.479 176.870 0.033 0.000 1.073 226 L CA 2.067 56.892 54.840 -0.025 0.000 0.748 226 L CB -1.116 40.810 42.059 -0.221 0.000 0.891 226 L HN 0.232 nan 8.230 nan 0.000 0.431 227 A N -0.651 122.227 122.820 0.098 0.000 1.902 227 A HA -0.243 4.075 4.320 -0.004 0.000 0.217 227 A C 2.320 180.100 177.584 0.326 0.000 1.181 227 A CA 2.059 54.208 52.037 0.187 0.000 0.623 227 A CB -0.529 18.513 19.000 0.070 0.000 0.818 227 A HN 0.542 nan 8.150 nan 0.000 0.443 228 K N -0.497 120.074 120.400 0.285 0.000 2.057 228 K HA -0.014 4.303 4.320 -0.004 0.000 0.207 228 K C 1.797 178.602 176.600 0.341 0.000 1.049 228 K CA 1.405 57.937 56.287 0.408 0.000 0.931 228 K CB -0.346 32.327 32.500 0.288 0.000 0.714 228 K HN 0.514 nan 8.250 nan 0.000 0.440 229 I N 1.180 121.885 120.570 0.225 0.000 2.226 229 I HA -0.308 3.859 4.170 -0.004 0.000 0.245 229 I C 2.155 178.399 176.117 0.211 0.000 1.100 229 I CA 1.288 62.696 61.300 0.180 0.000 1.374 229 I CB -0.210 37.854 38.000 0.107 0.000 1.057 229 I HN 0.129 nan 8.210 nan 0.000 0.413 230 L N -1.113 120.242 121.223 0.221 0.000 2.046 230 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 230 L C 2.433 179.419 176.870 0.194 0.000 1.077 230 L CA 1.334 56.307 54.840 0.220 0.000 0.747 230 L CB -0.685 41.493 42.059 0.199 0.000 0.896 230 L HN 0.354 nan 8.230 nan 0.000 0.432 231 W N 0.897 122.213 121.300 0.026 0.000 2.338 231 W HA -0.117 4.540 4.660 -0.005 0.000 0.304 231 W C 2.457 178.960 176.519 -0.027 0.000 1.212 231 W CA 1.472 58.760 57.345 -0.094 0.000 1.264 231 W CB -1.024 28.432 29.460 -0.007 0.000 1.142 231 W HN 0.130 nan 8.180 nan 0.000 0.512 232 G N -1.565 107.413 108.800 0.298 0.000 2.421 232 G HA2 -0.362 3.595 3.960 -0.004 0.000 0.216 232 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.216 232 G C 1.403 176.346 174.900 0.072 0.000 1.171 232 G CA 1.158 46.382 45.100 0.206 0.000 0.775 232 G HN 0.321 nan 8.290 nan 0.000 0.543 233 Y N 2.062 122.335 120.300 -0.044 0.000 2.242 233 Y HA 0.021 4.569 4.550 -0.004 0.000 0.291 233 Y C 2.752 178.491 175.900 -0.268 0.000 1.137 233 Y CA 1.244 59.284 58.100 -0.101 0.000 1.181 233 Y CB -0.430 38.039 38.460 0.015 0.000 0.989 233 Y HN 0.138 nan 8.280 nan 0.000 0.527 234 G N -0.438 108.104 108.800 -0.429 0.000 2.446 234 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.217 234 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.217 234 G C 1.464 175.888 174.900 -0.793 0.000 1.168 234 G CA 1.149 45.611 45.100 -1.063 0.000 0.771 234 G HN 0.406 nan 8.290 nan 0.000 0.551 235 F N 0.172 119.805 119.950 -0.530 0.000 2.186 235 F HA 0.076 4.600 4.527 -0.005 0.000 0.299 235 F C 2.426 177.594 175.800 -1.053 0.000 1.090 235 F CA 0.673 58.250 58.000 -0.706 0.000 1.307 235 F CB -0.708 37.870 39.000 -0.704 0.000 1.019 235 F HN 0.107 nan 8.300 nan 0.000 0.489 236 L N 0.125 120.980 121.223 -0.612 0.000 1.990 236 L HA -0.252 4.085 4.340 -0.004 0.000 0.213 236 L C 2.439 178.778 176.870 -0.886 0.000 1.072 236 L CA 1.874 56.287 54.840 -0.713 0.000 0.755 236 L CB -0.804 40.851 42.059 -0.674 0.000 0.889 236 L HN 0.077 nan 8.230 nan 0.000 0.432 237 Q N -0.758 118.583 119.800 -0.764 0.000 2.124 237 Q HA -0.204 4.134 4.340 -0.004 0.000 0.202 237 Q C 2.281 178.203 176.000 -0.131 0.000 0.977 237 Q CA 1.777 57.308 55.803 -0.454 0.000 0.850 237 Q CB -0.783 27.747 28.738 -0.346 0.000 0.901 237 Q HN 0.521 nan 8.270 nan 0.000 0.429 238 L N 0.164 121.294 121.223 -0.154 0.000 2.012 238 L HA -0.162 4.176 4.340 -0.004 0.000 0.210 238 L C 2.032 179.007 176.870 0.175 0.000 1.073 238 L CA 1.702 56.560 54.840 0.030 0.000 0.748 238 L CB -0.655 41.378 42.059 -0.044 0.000 0.891 238 L HN -0.011 nan 8.230 nan 0.000 0.431 239 F N -0.890 119.096 119.950 0.060 0.000 2.134 239 F HA -0.170 4.354 4.527 -0.005 0.000 0.299 239 F C 2.352 178.319 175.800 0.280 0.000 1.097 239 F CA 0.745 58.812 58.000 0.112 0.000 1.264 239 F CB -1.438 37.601 39.000 0.066 0.000 1.001 239 F HN 0.048 nan 8.300 nan 0.000 0.479 240 F N 0.214 120.302 119.950 0.230 0.000 2.134 240 F HA -0.162 4.362 4.527 -0.005 0.000 0.299 240 F C 2.395 178.317 175.800 0.203 0.000 1.097 240 F CA 0.823 58.920 58.000 0.163 0.000 1.264 240 F CB -1.562 37.496 39.000 0.096 0.000 1.001 240 F HN -0.037 nan 8.300 nan 0.000 0.479 241 L N -0.974 120.515 121.223 0.443 0.000 2.156 241 L HA -0.174 4.163 4.340 -0.004 0.000 0.208 241 L C 2.444 179.593 176.870 0.465 0.000 1.095 241 L CA 0.586 55.705 54.840 0.465 0.000 0.770 241 L CB -0.638 41.733 42.059 0.519 0.000 0.914 241 L HN 0.097 nan 8.230 nan 0.000 0.439 242 L N -0.537 120.916 121.223 0.383 0.000 2.017 242 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 242 L C 2.916 179.963 176.870 0.296 0.000 1.073 242 L CA 1.101 56.123 54.840 0.304 0.000 0.745 242 L CB -0.550 41.660 42.059 0.251 0.000 0.894 242 L HN 0.271 nan 8.230 nan 0.000 0.432 243 R N 0.822 121.484 120.500 0.271 0.000 2.096 243 R HA -0.140 4.197 4.340 -0.004 0.000 0.235 243 R C 2.011 178.441 176.300 0.217 0.000 1.127 243 R CA 1.492 57.712 56.100 0.199 0.000 0.968 243 R CB -0.384 30.004 30.300 0.147 0.000 0.861 243 R HN 0.379 nan 8.270 nan 0.000 0.440 244 L N 0.060 121.449 121.223 0.276 0.000 2.554 244 L HA -0.023 4.315 4.340 -0.004 0.000 0.226 244 L C 1.964 179.090 176.870 0.427 0.000 1.137 244 L CA -0.076 54.952 54.840 0.314 0.000 0.863 244 L CB -0.320 41.932 42.059 0.322 0.000 0.985 244 L HN 0.073 nan 8.230 nan 0.000 0.451 245 F N 2.027 122.133 119.950 0.260 0.000 2.134 245 F HA -0.104 4.421 4.527 -0.004 0.000 0.299 245 F C -0.474 175.436 175.800 0.183 0.000 1.097 245 F CA 1.355 59.486 58.000 0.218 0.000 1.264 245 F CB -1.025 38.047 39.000 0.121 0.000 1.001 245 F HN 0.078 nan 8.300 nan 0.000 0.479 246 P HA -0.213 nan 4.420 nan 0.000 0.216 246 P C 1.142 178.495 177.300 0.088 0.000 1.150 246 P CA 1.899 65.072 63.100 0.122 0.000 0.837 246 P CB -0.404 31.395 31.700 0.165 0.000 0.786 247 W N 0.393 121.680 121.300 -0.021 0.000 2.381 247 W HA -0.121 4.536 4.660 -0.005 0.000 0.301 247 W C 1.910 178.393 176.519 -0.061 0.000 1.205 247 W CA 1.184 58.514 57.345 -0.024 0.000 1.285 247 W CB -0.857 28.610 29.460 0.010 0.000 1.133 247 W HN -0.214 nan 8.180 nan 0.000 0.521 248 I N 0.929 121.475 120.570 -0.039 0.000 2.194 248 I HA -0.285 3.883 4.170 -0.004 0.000 0.246 248 I C 1.855 177.723 176.117 -0.415 0.000 1.093 248 I CA 1.893 63.006 61.300 -0.311 0.000 1.355 248 I CB -0.874 37.069 38.000 -0.095 0.000 1.046 248 I HN 0.022 nan 8.210 nan 0.000 0.413 249 V N -2.362 117.288 119.914 -0.440 0.000 3.170 249 V HA 0.156 4.274 4.120 -0.004 0.000 0.354 249 V C 1.586 177.550 176.094 -0.216 0.000 1.350 249 V CA -0.029 62.062 62.300 -0.349 0.000 1.244 249 V CB -0.223 31.343 31.823 -0.429 0.000 1.222 249 V HN 0.373 nan 8.190 nan 0.000 0.478 250 E N 1.339 121.405 120.200 -0.223 0.000 2.086 250 E HA -0.245 4.102 4.350 -0.004 0.000 0.200 250 E C 1.345 177.877 176.600 -0.114 0.000 1.012 250 E CA 1.584 57.898 56.400 -0.144 0.000 0.812 250 E CB 0.162 29.753 29.700 -0.182 0.000 0.743 250 E HN 0.526 nan 8.360 nan 0.000 0.453 251 K N -0.039 120.277 120.400 -0.139 0.000 2.437 251 K HA 0.201 4.519 4.320 -0.004 0.000 0.198 251 K C 0.237 176.792 176.600 -0.075 0.000 1.024 251 K CA 0.700 56.928 56.287 -0.098 0.000 1.148 251 K CB 0.826 33.260 32.500 -0.110 0.000 0.860 251 K HN 0.302 nan 8.250 nan 0.000 0.515 252 G N 0.670 109.423 108.800 -0.079 0.000 2.459 252 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.685 252 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.685 252 G C -1.023 173.848 174.900 -0.049 0.000 1.303 252 G CA -1.132 43.938 45.100 -0.049 0.000 0.907 252 G HN 0.065 nan 8.290 nan 0.000 0.632 253 L N 1.351 122.563 121.223 -0.018 0.000 2.416 253 L HA 0.471 4.809 4.340 -0.004 0.000 0.272 253 L C 0.680 177.565 176.870 0.026 0.000 1.161 253 L CA -0.253 54.589 54.840 0.004 0.000 0.845 253 L CB 0.678 42.751 42.059 0.023 0.000 1.119 253 L HN 0.925 nan 8.230 nan 0.000 0.464 254 N N 1.348 120.070 118.700 0.038 0.000 2.610 254 N HA 0.229 4.966 4.740 -0.004 0.000 0.264 254 N C 0.117 175.683 175.510 0.094 0.000 1.348 254 N CA -0.871 52.215 53.050 0.059 0.000 0.819 254 N CB 0.958 39.466 38.487 0.035 0.000 1.521 254 N HN 0.385 nan 8.380 nan 0.000 0.497 255 I N 0.537 121.169 120.570 0.103 0.000 2.530 255 I HA 0.039 4.207 4.170 -0.004 0.000 0.257 255 I C 1.907 178.141 176.117 0.194 0.000 1.179 255 I CA 1.563 62.946 61.300 0.137 0.000 1.440 255 I CB -0.621 37.344 38.000 -0.059 0.000 1.087 255 I HN 0.885 nan 8.210 nan 0.000 0.440 256 G N 0.070 108.962 108.800 0.154 0.000 2.498 256 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.219 256 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.219 256 G C 1.586 176.638 174.900 0.253 0.000 1.119 256 G CA 0.551 45.762 45.100 0.185 0.000 0.766 256 G HN 0.467 nan 8.290 nan 0.000 0.552 257 L N -1.328 120.038 121.223 0.238 0.000 2.450 257 L HA -0.023 4.314 4.340 -0.004 0.000 0.224 257 L C 2.314 179.374 176.870 0.316 0.000 1.149 257 L CA 0.248 55.274 54.840 0.310 0.000 0.816 257 L CB -0.273 41.899 42.059 0.188 0.000 0.932 257 L HN 0.317 nan 8.230 nan 0.000 0.449 258 W N -0.208 121.201 121.300 0.182 0.000 2.538 258 W HA -0.142 4.515 4.660 -0.005 0.000 0.254 258 W C 2.473 179.115 176.519 0.206 0.000 1.249 258 W CA 0.752 58.196 57.345 0.166 0.000 1.253 258 W CB -0.217 29.299 29.460 0.093 0.000 1.130 258 W HN 0.138 nan 8.180 nan 0.000 0.618 259 A N -0.585 122.479 122.820 0.406 0.000 2.024 259 A HA -0.210 4.107 4.320 -0.004 0.000 0.220 259 A C 1.545 179.248 177.584 0.198 0.000 1.164 259 A CA 1.178 53.383 52.037 0.281 0.000 0.643 259 A CB -1.103 18.017 19.000 0.200 0.000 0.806 259 A HN 0.337 nan 8.150 nan 0.000 0.451 260 F N 0.815 120.878 119.950 0.187 0.000 2.604 260 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 260 F C 2.723 178.584 175.800 0.102 0.000 1.131 260 F CA 1.228 59.309 58.000 0.135 0.000 1.457 260 F CB -0.036 39.017 39.000 0.088 0.000 1.095 260 F HN 0.372 nan 8.300 nan 0.000 0.574 261 S N -0.180 115.706 115.700 0.309 0.000 2.428 261 S HA -0.083 4.384 4.470 -0.004 0.000 0.230 261 S C 2.259 176.977 174.600 0.196 0.000 1.014 261 S CA 0.616 58.962 58.200 0.242 0.000 0.957 261 S CB -0.616 62.821 63.200 0.396 0.000 0.784 261 S HN 0.225 nan 8.310 nan 0.000 0.499 262 A N 2.052 124.989 122.820 0.194 0.000 1.877 262 A HA 0.200 4.517 4.320 -0.004 0.000 0.216 262 A C 2.403 180.054 177.584 0.112 0.000 1.186 262 A CA 1.609 53.733 52.037 0.145 0.000 0.620 262 A CB -1.777 17.305 19.000 0.137 0.000 0.822 262 A HN 0.649 nan 8.150 nan 0.000 0.443 263 G N -0.367 108.504 108.800 0.118 0.000 2.402 263 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.216 263 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.216 263 G C 1.580 176.478 174.900 -0.003 0.000 1.162 263 G CA 0.996 46.161 45.100 0.108 0.000 0.777 263 G HN 0.417 nan 8.290 nan 0.000 0.539 264 L N 0.688 121.929 121.223 0.029 0.000 2.017 264 L HA -0.045 4.293 4.340 -0.004 0.000 0.208 264 L C 3.408 180.222 176.870 -0.094 0.000 1.073 264 L CA 1.136 55.939 54.840 -0.063 0.000 0.745 264 L CB -0.406 41.625 42.059 -0.046 0.000 0.894 264 L HN 0.294 nan 8.230 nan 0.000 0.432 265 A N -0.008 122.805 122.820 -0.012 0.000 1.933 265 A HA -0.196 4.122 4.320 -0.004 0.000 0.218 265 A C 2.497 180.091 177.584 0.017 0.000 1.175 265 A CA 1.909 53.951 52.037 0.007 0.000 0.628 265 A CB -0.626 18.416 19.000 0.069 0.000 0.814 265 A HN 0.534 nan 8.150 nan 0.000 0.444 266 S N -0.679 115.037 115.700 0.028 0.000 2.428 266 S HA -0.075 4.392 4.470 -0.004 0.000 0.230 266 S C 1.966 176.593 174.600 0.045 0.000 1.014 266 S CA 1.315 59.562 58.200 0.077 0.000 0.957 266 S CB -0.549 62.725 63.200 0.123 0.000 0.784 266 S HN 0.497 nan 8.310 nan 0.000 0.499 267 M N 1.743 121.203 119.600 -0.234 0.000 2.086 267 M HA -0.043 4.435 4.480 -0.004 0.000 0.261 267 M C 2.773 179.049 176.300 -0.041 0.000 1.067 267 M CA 1.710 56.730 55.300 -0.466 0.000 1.116 267 M CB -0.777 31.346 32.600 -0.795 0.000 1.348 267 M HN 0.553 nan 8.290 nan 0.000 0.407 268 A N 0.504 123.293 122.820 -0.052 0.000 1.858 268 A HA -0.221 4.097 4.320 -0.004 0.000 0.216 268 A C 1.849 179.585 177.584 0.253 0.000 1.190 268 A CA 2.352 54.413 52.037 0.040 0.000 0.617 268 A CB -1.034 17.825 19.000 -0.234 0.000 0.827 268 A HN 0.526 nan 8.150 nan 0.000 0.443 269 N N 0.397 119.214 118.700 0.195 0.000 2.058 269 N HA -0.173 4.564 4.740 -0.004 0.000 0.191 269 N C 1.991 177.671 175.510 0.284 0.000 1.037 269 N CA 2.536 55.741 53.050 0.257 0.000 0.848 269 N CB -0.317 38.305 38.487 0.225 0.000 1.021 269 N HN 0.499 nan 8.380 nan 0.000 0.422 270 S N -0.325 115.558 115.700 0.305 0.000 2.382 270 S HA -0.073 4.394 4.470 -0.004 0.000 0.228 270 S C 2.152 177.009 174.600 0.428 0.000 1.027 270 S CA 1.118 59.535 58.200 0.362 0.000 0.991 270 S CB -0.869 62.624 63.200 0.489 0.000 0.823 270 S HN 0.446 nan 8.310 nan 0.000 0.469 271 A N 2.412 125.548 122.820 0.525 0.000 1.940 271 A HA -0.106 4.211 4.320 -0.004 0.000 0.219 271 A C 2.607 180.419 177.584 0.379 0.000 1.176 271 A CA 2.455 54.834 52.037 0.570 0.000 0.631 271 A CB -1.873 17.451 19.000 0.540 0.000 0.814 271 A HN 0.831 nan 8.150 nan 0.000 0.446 272 T N -2.363 112.351 114.554 0.267 0.000 2.833 272 T HA 0.076 4.424 4.350 -0.004 0.000 0.269 272 T C 1.853 176.672 174.700 0.199 0.000 1.054 272 T CA 1.711 63.900 62.100 0.149 0.000 1.135 272 T CB -0.472 68.454 68.868 0.097 0.000 0.869 272 T HN 0.568 nan 8.240 nan 0.000 0.466 273 A N 0.425 123.349 122.820 0.174 0.000 1.930 273 A HA 0.270 4.587 4.320 -0.004 0.000 0.215 273 A C 1.970 179.590 177.584 0.061 0.000 1.176 273 A CA 0.692 52.770 52.037 0.068 0.000 0.632 273 A CB -0.965 18.021 19.000 -0.024 0.000 0.819 273 A HN 0.454 nan 8.150 nan 0.000 0.445 274 F N -1.553 118.353 119.950 -0.073 0.000 2.134 274 F HA -0.157 4.367 4.527 -0.004 0.000 0.299 274 F C 2.203 178.023 175.800 0.034 0.000 1.097 274 F CA 1.738 59.661 58.000 -0.129 0.000 1.264 274 F CB -0.817 37.956 39.000 -0.378 0.000 1.001 274 F HN 0.407 nan 8.300 nan 0.000 0.479 275 Y N -0.401 120.023 120.300 0.206 0.000 2.145 275 Y HA -0.326 4.222 4.550 -0.003 0.000 0.286 275 Y C 2.812 178.763 175.900 0.085 0.000 1.145 275 Y CA 2.264 60.448 58.100 0.141 0.000 1.148 275 Y CB -0.727 37.803 38.460 0.117 0.000 0.981 275 Y HN 0.143 nan 8.280 nan 0.000 0.507 276 H N -0.963 118.195 119.070 0.147 0.000 2.421 276 H HA -0.053 4.500 4.556 -0.005 0.000 0.298 276 H C 2.132 177.414 175.328 -0.076 0.000 1.087 276 H CA 1.485 57.550 56.048 0.027 0.000 1.330 276 H CB -0.471 29.303 29.762 0.020 0.000 1.388 276 H HN 0.400 nan 8.280 nan 0.000 0.526 277 G N -0.673 108.121 108.800 -0.011 0.000 2.985 277 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.209 277 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.209 277 G C 0.261 175.077 174.900 -0.141 0.000 1.165 277 G CA 0.348 45.386 45.100 -0.103 0.000 0.776 277 G HN 0.546 nan 8.290 nan 0.000 0.541 278 N N -0.935 117.662 118.700 -0.173 0.000 2.725 278 N HA -0.185 4.553 4.740 -0.004 0.000 0.251 278 N C -0.716 174.747 175.510 -0.078 0.000 1.031 278 N CA 0.623 53.567 53.050 -0.177 0.000 0.720 278 N CB -1.278 37.105 38.487 -0.174 0.000 0.930 278 N HN 0.104 nan 8.380 nan 0.000 0.543 279 V N 1.902 121.808 119.914 -0.014 0.000 2.444 279 V HA 0.416 4.533 4.120 -0.004 0.000 0.294 279 V C 1.012 177.261 176.094 0.259 0.000 1.022 279 V CA -0.732 61.623 62.300 0.092 0.000 0.850 279 V CB 1.559 33.397 31.823 0.024 0.000 0.992 279 V HN 0.345 nan 8.190 nan 0.000 0.426 280 L N 4.675 126.038 121.223 0.234 0.000 3.795 280 L HA -0.281 4.057 4.340 -0.004 0.000 0.489 280 L C 1.774 178.832 176.870 0.313 0.000 1.259 280 L CA 0.387 55.401 54.840 0.289 0.000 0.765 280 L CB -1.139 41.177 42.059 0.428 0.000 1.519 280 L HN 0.780 nan 8.230 nan 0.000 0.842 281 Q N 0.378 120.298 119.800 0.200 0.000 2.124 281 Q HA -0.160 4.177 4.340 -0.004 0.000 0.202 281 Q C 2.162 178.360 176.000 0.330 0.000 0.977 281 Q CA 1.728 57.681 55.803 0.249 0.000 0.850 281 Q CB -0.011 28.731 28.738 0.007 0.000 0.901 281 Q HN 0.842 nan 8.270 nan 0.000 0.429 282 G N 0.483 109.416 108.800 0.221 0.000 2.421 282 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.216 282 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.216 282 G C 1.530 176.554 174.900 0.206 0.000 1.171 282 G CA 0.904 46.117 45.100 0.189 0.000 0.775 282 G HN 0.214 nan 8.290 nan 0.000 0.543 283 V N 1.967 121.992 119.914 0.185 0.000 2.392 283 V HA -0.228 3.889 4.120 -0.004 0.000 0.249 283 V C 3.292 179.574 176.094 0.314 0.000 1.059 283 V CA 2.416 64.801 62.300 0.141 0.000 1.051 283 V CB -0.608 31.231 31.823 0.027 0.000 0.658 283 V HN 0.637 nan 8.190 nan 0.000 0.455 284 S N 0.088 116.070 115.700 0.469 0.000 2.368 284 S HA -0.149 4.319 4.470 -0.004 0.000 0.224 284 S C 1.969 176.792 174.600 0.372 0.000 1.029 284 S CA 1.620 60.159 58.200 0.566 0.000 0.988 284 S CB -0.633 62.943 63.200 0.627 0.000 0.838 284 S HN 0.528 nan 8.310 nan 0.000 0.462 285 I N 0.751 121.501 120.570 0.299 0.000 2.179 285 I HA -0.097 4.070 4.170 -0.004 0.000 0.242 285 I C 2.397 178.639 176.117 0.208 0.000 1.088 285 I CA 1.740 63.148 61.300 0.180 0.000 1.357 285 I CB -0.498 37.590 38.000 0.146 0.000 1.051 285 I HN 0.323 nan 8.210 nan 0.000 0.409 286 F N 2.053 122.070 119.950 0.111 0.000 2.069 286 F HA -0.298 4.227 4.527 -0.005 0.000 0.298 286 F C 2.458 178.331 175.800 0.122 0.000 1.113 286 F CA 1.667 59.715 58.000 0.080 0.000 1.214 286 F CB -0.542 38.456 39.000 -0.003 0.000 0.978 286 F HN 0.008 nan 8.300 nan 0.000 0.474 287 A N -0.069 122.751 122.820 0.000 0.000 1.902 287 A HA -0.205 4.113 4.320 -0.004 0.000 0.217 287 A C 2.207 179.738 177.584 -0.089 0.000 1.181 287 A CA 1.670 53.633 52.037 -0.124 0.000 0.623 287 A CB -1.672 17.411 19.000 0.137 0.000 0.818 287 A HN 0.575 nan 8.150 nan 0.000 0.443 288 F N 0.403 120.295 119.950 -0.096 0.000 2.113 288 F HA -0.122 4.402 4.527 -0.006 0.000 0.297 288 F C 2.282 177.983 175.800 -0.165 0.000 1.103 288 F CA 1.879 59.799 58.000 -0.134 0.000 1.248 288 F CB -0.171 38.734 39.000 -0.159 0.000 0.999 288 F HN 0.032 nan 8.300 nan 0.000 0.475 289 V N 0.080 119.984 119.914 -0.017 0.000 2.307 289 V HA -0.292 3.826 4.120 -0.004 0.000 0.245 289 V C 2.187 178.156 176.094 -0.209 0.000 1.045 289 V CA 2.050 64.299 62.300 -0.086 0.000 1.024 289 V CB -1.012 30.811 31.823 0.001 0.000 0.651 289 V HN 0.463 nan 8.190 nan 0.000 0.449 290 F N 1.274 120.942 119.950 -0.469 0.000 2.065 290 F HA -0.241 4.284 4.527 -0.004 0.000 0.298 290 F C 2.599 178.167 175.800 -0.387 0.000 1.112 290 F CA 2.193 59.887 58.000 -0.510 0.000 1.212 290 F CB -0.417 38.023 39.000 -0.933 0.000 0.975 290 F HN 0.074 nan 8.300 nan 0.000 0.476 291 S N 0.603 116.114 115.700 -0.314 0.000 2.368 291 S HA -0.204 4.263 4.470 -0.004 0.000 0.225 291 S C 1.836 176.202 174.600 -0.390 0.000 1.030 291 S CA 1.344 59.335 58.200 -0.348 0.000 0.999 291 S CB -0.551 62.486 63.200 -0.273 0.000 0.844 291 S HN 0.499 nan 8.310 nan 0.000 0.459 292 N N 0.945 119.409 118.700 -0.394 0.000 2.120 292 N HA -0.068 4.670 4.740 -0.004 0.000 0.188 292 N C 1.780 177.142 175.510 -0.247 0.000 1.024 292 N CA 1.123 54.006 53.050 -0.278 0.000 0.852 292 N CB -0.321 38.025 38.487 -0.236 0.000 1.003 292 N HN 0.193 nan 8.380 nan 0.000 0.424 293 V N 1.878 121.612 119.914 -0.299 0.000 2.343 293 V HA -0.212 3.906 4.120 -0.004 0.000 0.247 293 V C 2.444 178.313 176.094 -0.376 0.000 1.051 293 V CA 1.263 63.387 62.300 -0.293 0.000 1.036 293 V CB -0.316 31.333 31.823 -0.290 0.000 0.654 293 V HN 0.277 nan 8.190 nan 0.000 0.451 294 M N -0.905 118.371 119.600 -0.539 0.000 2.132 294 M HA -0.045 4.433 4.480 -0.004 0.000 0.263 294 M C 2.168 178.208 176.300 -0.434 0.000 1.065 294 M CA 1.761 56.727 55.300 -0.557 0.000 1.122 294 M CB -0.983 31.174 32.600 -0.738 0.000 1.365 294 M HN 0.277 nan 8.290 nan 0.000 0.411 295 I N -0.321 120.031 120.570 -0.363 0.000 2.394 295 I HA -0.166 4.002 4.170 -0.004 0.000 0.251 295 I C 2.507 178.460 176.117 -0.273 0.000 1.136 295 I CA 1.112 62.218 61.300 -0.323 0.000 1.425 295 I CB -0.867 37.031 38.000 -0.171 0.000 1.079 295 I HN 0.315 nan 8.210 nan 0.000 0.425 296 G N 1.285 109.956 108.800 -0.214 0.000 2.440 296 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.218 296 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.218 296 G C 1.695 176.490 174.900 -0.175 0.000 1.154 296 G CA 0.561 45.567 45.100 -0.156 0.000 0.767 296 G HN 0.269 nan 8.290 nan 0.000 0.552 297 L N -0.093 120.990 121.223 -0.233 0.000 2.046 297 L HA -0.022 4.316 4.340 -0.004 0.000 0.208 297 L C 2.931 179.653 176.870 -0.248 0.000 1.077 297 L CA 0.504 55.210 54.840 -0.223 0.000 0.747 297 L CB -0.467 41.439 42.059 -0.254 0.000 0.896 297 L HN 0.183 nan 8.230 nan 0.000 0.432 298 L N -0.846 120.137 121.223 -0.399 0.000 2.013 298 L HA -0.241 4.097 4.340 -0.004 0.000 0.212 298 L C 2.571 179.286 176.870 -0.258 0.000 1.073 298 L CA 1.112 55.593 54.840 -0.599 0.000 0.753 298 L CB -0.626 40.618 42.059 -1.359 0.000 0.890 298 L HN 0.073 nan 8.230 nan 0.000 0.432 299 V N 0.066 119.912 119.914 -0.113 0.000 2.295 299 V HA -0.295 3.823 4.120 -0.004 0.000 0.246 299 V C 2.399 178.535 176.094 0.070 0.000 1.049 299 V CA 1.704 64.085 62.300 0.136 0.000 1.024 299 V CB -0.371 31.511 31.823 0.099 0.000 0.648 299 V HN 0.342 nan 8.190 nan 0.000 0.447 300 L N -0.904 120.315 121.223 -0.006 0.000 2.017 300 L HA -0.254 4.083 4.340 -0.004 0.000 0.208 300 L C 2.545 179.443 176.870 0.045 0.000 1.073 300 L CA 2.193 57.034 54.840 0.002 0.000 0.745 300 L CB -0.572 41.461 42.059 -0.044 0.000 0.894 300 L HN 0.379 nan 8.230 nan 0.000 0.432 301 M N -0.418 119.196 119.600 0.024 0.000 2.108 301 M HA -0.224 4.254 4.480 -0.004 0.000 0.261 301 M C 2.130 178.542 176.300 0.187 0.000 1.066 301 M CA 2.115 57.468 55.300 0.089 0.000 1.107 301 M CB -0.216 32.401 32.600 0.029 0.000 1.356 301 M HN 0.193 nan 8.290 nan 0.000 0.406 302 T N 1.219 115.889 114.554 0.194 0.000 2.737 302 T HA -0.062 4.285 4.350 -0.004 0.000 0.265 302 T C 1.738 176.474 174.700 0.060 0.000 1.038 302 T CA 1.695 63.923 62.100 0.214 0.000 1.144 302 T CB -0.388 68.669 68.868 0.315 0.000 0.866 302 T HN 0.429 nan 8.240 nan 0.000 0.434 303 I N 0.132 120.731 120.570 0.049 0.000 2.208 303 I HA -0.209 3.958 4.170 -0.004 0.000 0.245 303 I C 2.287 178.428 176.117 0.040 0.000 1.097 303 I CA 1.516 62.815 61.300 -0.001 0.000 1.363 303 I CB -0.410 37.598 38.000 0.013 0.000 1.051 303 I HN 0.210 nan 8.210 nan 0.000 0.413 304 Y N 2.178 122.471 120.300 -0.012 0.000 2.081 304 Y HA -0.309 4.238 4.550 -0.005 0.000 0.280 304 Y C 2.510 178.416 175.900 0.011 0.000 1.163 304 Y CA 1.724 59.823 58.100 -0.002 0.000 1.135 304 Y CB -0.186 38.276 38.460 0.002 0.000 0.970 304 Y HN -0.063 nan 8.280 nan 0.000 0.498 305 K N 0.390 120.787 120.400 -0.005 0.000 2.103 305 K HA -0.159 4.159 4.320 -0.004 0.000 0.207 305 K C 2.256 178.816 176.600 -0.067 0.000 1.048 305 K CA 1.594 57.853 56.287 -0.046 0.000 0.930 305 K CB -0.861 31.732 32.500 0.155 0.000 0.716 305 K HN 0.438 nan 8.250 nan 0.000 0.444 306 L N 0.586 121.757 121.223 -0.088 0.000 2.056 306 L HA -0.153 4.184 4.340 -0.004 0.000 0.207 306 L C 2.302 179.107 176.870 -0.108 0.000 1.078 306 L CA 1.295 56.053 54.840 -0.136 0.000 0.749 306 L CB -0.630 41.266 42.059 -0.271 0.000 0.901 306 L HN 0.140 nan 8.230 nan 0.000 0.433 307 T N -0.968 113.506 114.554 -0.133 0.000 2.833 307 T HA -0.128 4.219 4.350 -0.004 0.000 0.269 307 T C 1.711 176.320 174.700 -0.151 0.000 1.054 307 T CA 0.996 63.022 62.100 -0.124 0.000 1.135 307 T CB -0.017 68.784 68.868 -0.111 0.000 0.869 307 T HN 0.057 nan 8.240 nan 0.000 0.466 308 K N 0.315 120.573 120.400 -0.236 0.000 2.404 308 K HA 0.264 4.581 4.320 -0.004 0.000 0.194 308 K C 1.362 177.898 176.600 -0.107 0.000 1.023 308 K CA 0.244 56.400 56.287 -0.218 0.000 1.094 308 K CB 0.109 32.378 32.500 -0.384 0.000 0.841 308 K HN 0.424 nan 8.250 nan 0.000 0.523 309 G N 2.133 110.897 108.800 -0.060 0.000 2.176 309 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.252 309 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.252 309 G C 0.155 175.073 174.900 0.030 0.000 1.024 309 G CA 0.278 45.382 45.100 0.007 0.000 0.755 309 G HN 0.453 nan 8.290 nan 0.000 0.507 310 Q N -1.543 118.272 119.800 0.025 0.000 2.165 310 Q HA 0.496 4.833 4.340 -0.004 0.000 0.245 310 Q C 1.227 177.286 176.000 0.098 0.000 0.841 310 Q CA -0.533 55.294 55.803 0.041 0.000 1.078 310 Q CB 0.360 29.103 28.738 0.009 0.000 1.169 310 Q HN 0.561 nan 8.270 nan 0.000 0.475 311 F N -0.207 119.701 119.950 -0.069 0.000 2.287 311 F HA 0.219 4.744 4.527 -0.003 0.000 0.276 311 F C 0.222 175.972 175.800 -0.084 0.000 1.047 311 F CA -0.020 57.900 58.000 -0.134 0.000 1.194 311 F CB 0.544 39.330 39.000 -0.357 0.000 1.118 311 F HN -0.072 nan 8.300 nan 0.000 0.556 312 F N 1.996 122.024 119.950 0.131 0.000 2.410 312 F HA 0.259 4.784 4.527 -0.004 0.000 0.334 312 F C 0.532 176.241 175.800 -0.151 0.000 1.134 312 F CA -0.646 57.295 58.000 -0.097 0.000 1.227 312 F CB 0.184 39.157 39.000 -0.045 0.000 1.194 312 F HN -0.155 nan 8.300 nan 0.000 0.571 313 L N 0.000 121.204 121.223 -0.032 0.000 2.949 313 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 313 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 313 L CB 0.000 41.971 42.059 -0.146 0.000 0.961 313 L HN 0.000 nan 8.230 nan 0.000 0.502