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 3gbt_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKYIIGXDV GTTATKGVLY DINGKAVASV SKGYPLIQTK VGQAEEDPKL DATA SEQUENCE IFDAVQEIIF DLTQKIDGKI AAISWSSQXH SLIGLGSDDE LLTNSITWAD DATA SEQUENCE NCAKSIVQDA KNRGFAQQIY RKTGXPXHPX APIYKLLWLK NKKTEVFSQA DATA SEQUENCE QKWIGIKEYI IFRLTGKLVT DTTXAAGTGI LNLKTLTWDQ ELLDILKIKK DATA SEQUENCE EQLPKIAQPT KVIFPIKTEY VKKLGIDSDT KIILGASDGY LSTIGVNAID DATA SEQUENCE SDHCALNVGT SGAIRTIVDQ PKIDPSASYF CYPADKTHYL LGGPVNNGGI DATA SEQUENCE VFNWARQTLF DADETPQDFL DVAQTAPAGS RNLIFLPYLG GERAPIWDAN DATA SEQUENCE ARGSFVGLTR XHQKPEXARA VIEGIIFNLY DAASNLIKNT KKPVAINATG DATA SEQUENCE GFLKSDFVRQ LCANIFNVPI VTXKEQQSGT LAAXFLARQA LGLNQDLSEI DATA SEQUENCE GQFAQADKVY FPNPKEAATY QKLFPLYCEI RNALAASYGK FS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.602 174.600 0.003 0.000 1.055 0 S CA 0.000 58.211 58.200 0.019 0.000 1.107 0 S CB 0.000 63.207 63.200 0.012 0.000 0.593 1 L N 3.820 125.056 121.223 0.021 0.000 2.462 1 L HA 0.328 4.669 4.340 0.000 0.000 0.272 1 L C -0.237 176.591 176.870 -0.070 0.000 1.166 1 L CA 0.180 54.993 54.840 -0.046 0.000 0.880 1 L CB 0.422 42.506 42.059 0.041 0.000 1.142 1 L HN 0.172 nan 8.230 nan 0.000 0.473 2 K N 4.221 124.478 120.400 -0.238 0.000 2.164 2 K HA 0.527 4.847 4.320 0.000 0.000 0.258 2 K C -1.164 175.205 176.600 -0.386 0.000 0.951 2 K CA -0.603 55.590 56.287 -0.157 0.000 0.844 2 K CB 2.035 34.480 32.500 -0.092 0.000 1.099 2 K HN 0.242 nan 8.250 nan 0.000 0.435 3 Y N 0.603 120.905 120.300 0.003 0.000 2.545 3 Y HA 0.502 5.052 4.550 0.000 0.000 0.348 3 Y C 0.111 176.015 175.900 0.007 0.000 1.002 3 Y CA -0.886 57.220 58.100 0.009 0.000 1.039 3 Y CB 1.784 40.243 38.460 -0.002 0.000 1.271 3 Y HN 0.317 nan 8.280 nan 0.000 0.467 4 I N 3.613 124.290 120.570 0.178 0.000 2.441 4 I HA 0.429 4.599 4.170 0.000 0.000 0.295 4 I C -0.808 175.399 176.117 0.149 0.000 0.994 4 I CA -0.632 60.729 61.300 0.102 0.000 1.144 4 I CB 1.605 39.614 38.000 0.014 0.000 1.314 4 I HN 0.415 nan 8.210 nan 0.000 0.445 5 I N 4.706 125.303 120.570 0.046 0.000 2.354 5 I HA 0.445 4.615 4.170 0.000 0.000 0.292 5 I C 0.658 176.736 176.117 -0.066 0.000 0.989 5 I CA -0.148 61.153 61.300 0.001 0.000 1.188 5 I CB 1.636 39.583 38.000 -0.089 0.000 1.342 5 I HN 0.640 nan 8.210 nan 0.000 0.457 9 V N 3.490 123.571 119.914 0.280 0.000 2.313 9 V HA 0.571 4.691 4.120 0.000 0.000 0.252 9 V C 1.480 177.741 176.094 0.278 0.000 1.112 9 V CA 0.010 62.498 62.300 0.313 0.000 0.984 9 V CB 0.613 32.627 31.823 0.318 0.000 1.157 9 V HN 0.466 nan 8.190 nan 0.000 0.493 10 G N 2.882 111.842 108.800 0.266 0.000 2.543 10 G HA2 0.324 4.284 3.960 0.000 0.000 0.290 10 G HA3 0.324 4.284 3.960 0.000 0.000 0.290 10 G C 0.932 176.001 174.900 0.282 0.000 1.310 10 G CA 0.030 45.260 45.100 0.216 0.000 1.025 10 G HN 0.461 nan 8.290 nan 0.000 0.502 11 T N -0.589 114.113 114.554 0.247 0.000 2.857 11 T HA -0.073 4.277 4.350 0.000 0.000 0.266 11 T C 2.390 177.191 174.700 0.170 0.000 1.048 11 T CA 2.070 64.341 62.100 0.284 0.000 1.139 11 T CB -0.189 68.884 68.868 0.341 0.000 0.874 11 T HN 0.698 nan 8.240 nan 0.000 0.455 12 T N -1.932 112.601 114.554 -0.034 0.000 3.003 12 T HA 0.730 5.080 4.350 0.000 0.000 0.261 12 T C 0.157 174.432 174.700 -0.708 0.000 1.003 12 T CA 0.061 62.002 62.100 -0.265 0.000 0.917 12 T CB 0.510 69.318 68.868 -0.100 0.000 1.084 12 T HN 0.316 nan 8.240 nan 0.000 0.522 13 A N 0.454 122.905 122.820 -0.615 0.000 2.605 13 A HA 0.650 4.970 4.320 0.000 0.000 0.294 13 A C -0.723 176.828 177.584 -0.055 0.000 1.062 13 A CA -0.750 50.961 52.037 -0.544 0.000 0.682 13 A CB 1.062 19.923 19.000 -0.231 0.000 1.278 13 A HN 0.104 nan 8.150 nan 0.000 0.410 14 T N 2.035 116.692 114.554 0.171 0.000 2.829 14 T HA 0.492 4.843 4.350 0.000 0.000 0.282 14 T C -0.380 174.395 174.700 0.126 0.000 0.990 14 T CA -0.199 62.045 62.100 0.241 0.000 1.028 14 T CB 0.695 69.765 68.868 0.336 0.000 0.951 14 T HN 0.501 nan 8.240 nan 0.000 0.460 15 K N 1.743 122.202 120.400 0.099 0.000 2.274 15 K HA 0.595 4.915 4.320 0.000 0.000 0.262 15 K C 0.115 176.734 176.600 0.032 0.000 0.961 15 K CA -0.836 55.481 56.287 0.051 0.000 0.833 15 K CB 1.898 34.422 32.500 0.040 0.000 1.102 15 K HN 0.671 nan 8.250 nan 0.000 0.436 16 G N 1.488 110.289 108.800 0.000 0.000 2.372 16 G HA2 0.533 4.494 3.960 0.000 0.000 0.323 16 G HA3 0.533 4.494 3.960 0.000 0.000 0.323 16 G C -0.940 173.915 174.900 -0.075 0.000 1.152 16 G CA -0.461 44.614 45.100 -0.043 0.000 0.906 16 G HN 0.327 nan 8.290 nan 0.000 0.460 17 V N 2.912 122.768 119.914 -0.096 0.000 2.638 17 V HA 0.405 4.525 4.120 0.000 0.000 0.306 17 V C -0.652 175.256 176.094 -0.311 0.000 1.052 17 V CA -0.829 61.330 62.300 -0.235 0.000 0.885 17 V CB 1.728 33.376 31.823 -0.291 0.000 0.999 17 V HN 0.716 nan 8.190 nan 0.000 0.424 18 L N 6.122 127.132 121.223 -0.355 0.000 2.265 18 L HA 0.628 4.969 4.340 0.000 0.000 0.289 18 L C -1.143 175.565 176.870 -0.270 0.000 1.033 18 L CA 0.216 54.928 54.840 -0.213 0.000 0.814 18 L CB 0.519 42.478 42.059 -0.166 0.000 1.203 18 L HN 0.545 nan 8.230 nan 0.000 0.423 19 Y N 2.228 122.559 120.300 0.052 0.000 2.420 19 Y HA 0.483 5.034 4.550 0.000 0.000 0.334 19 Y C 0.170 176.153 175.900 0.139 0.000 1.094 19 Y CA -0.936 57.202 58.100 0.063 0.000 1.126 19 Y CB 1.079 39.526 38.460 -0.020 0.000 1.217 19 Y HN 0.726 nan 8.280 nan 0.000 0.462 20 D N 0.152 120.693 120.400 0.235 0.000 2.423 20 D HA 0.082 4.723 4.640 0.000 0.000 0.255 20 D C 0.632 176.905 176.300 -0.045 0.000 1.174 20 D CA -0.448 53.544 54.000 -0.013 0.000 1.008 20 D CB 0.775 41.533 40.800 -0.070 0.000 1.101 20 D HN 0.415 nan 8.370 nan 0.000 0.516 21 I N 0.084 120.555 120.570 -0.165 0.000 3.010 21 I HA -0.127 4.043 4.170 0.000 0.000 0.271 21 I C 0.874 176.991 176.117 -0.001 0.000 1.293 21 I CA 0.706 61.951 61.300 -0.092 0.000 1.452 21 I CB -0.786 37.140 38.000 -0.124 0.000 1.082 21 I HN 0.295 nan 8.210 nan 0.000 0.484 22 N N 0.270 118.993 118.700 0.039 0.000 2.299 22 N HA 0.133 4.873 4.740 0.000 0.000 0.187 22 N C 1.533 177.208 175.510 0.275 0.000 1.099 22 N CA 0.910 54.038 53.050 0.131 0.000 0.867 22 N CB 0.566 39.107 38.487 0.089 0.000 0.974 22 N HN 0.383 nan 8.380 nan 0.000 0.477 23 G N 1.332 110.238 108.800 0.177 0.000 2.176 23 G HA2 -0.308 3.653 3.960 0.000 0.000 0.253 23 G HA3 -0.308 3.653 3.960 0.000 0.000 0.253 23 G C 0.182 175.263 174.900 0.301 0.000 0.979 23 G CA 0.232 45.413 45.100 0.134 0.000 0.641 23 G HN 0.430 nan 8.290 nan 0.000 0.530 24 K N 1.149 121.705 120.400 0.258 0.000 2.349 24 K HA 0.640 4.960 4.320 0.000 0.000 0.288 24 K C 0.829 177.548 176.600 0.199 0.000 1.058 24 K CA 0.116 56.535 56.287 0.220 0.000 0.953 24 K CB 0.471 33.050 32.500 0.133 0.000 0.997 24 K HN 0.663 nan 8.250 nan 0.000 0.477 25 A N 4.056 126.951 122.820 0.125 0.000 2.491 25 A HA 0.150 4.471 4.320 0.000 0.000 0.261 25 A C 0.883 178.402 177.584 -0.108 0.000 1.101 25 A CA -0.203 51.708 52.037 -0.209 0.000 0.772 25 A CB 0.157 18.974 19.000 -0.304 0.000 1.043 25 A HN 0.810 nan 8.150 nan 0.000 0.501 26 V N -0.359 119.485 119.914 -0.116 0.000 3.523 26 V HA 0.653 4.773 4.120 0.000 0.000 0.255 26 V C 0.644 176.681 176.094 -0.095 0.000 1.226 26 V CA 0.867 63.138 62.300 -0.049 0.000 1.092 26 V CB -0.939 30.906 31.823 0.038 0.000 0.817 26 V HN 1.688 nan 8.190 nan 0.000 0.458 27 A N 0.373 123.101 122.820 -0.154 0.000 2.610 27 A HA 0.873 5.193 4.320 0.000 0.000 0.291 27 A C -0.588 176.891 177.584 -0.176 0.000 1.086 27 A CA 0.173 52.123 52.037 -0.145 0.000 0.677 27 A CB 1.500 20.417 19.000 -0.138 0.000 1.278 27 A HN 1.355 nan 8.150 nan 0.000 0.414 28 S N -0.528 115.094 115.700 -0.130 0.000 2.533 28 S HA 0.758 5.228 4.470 0.000 0.000 0.271 28 S C -1.343 173.212 174.600 -0.074 0.000 1.143 28 S CA -0.617 57.513 58.200 -0.117 0.000 0.891 28 S CB 1.289 64.420 63.200 -0.116 0.000 1.105 28 S HN 1.563 nan 8.310 nan 0.000 0.468 29 V N 2.257 122.136 119.914 -0.058 0.000 2.760 29 V HA 0.879 5.000 4.120 0.000 0.000 0.309 29 V C -0.422 175.667 176.094 -0.008 0.000 1.077 29 V CA -0.452 61.830 62.300 -0.030 0.000 0.910 29 V CB 2.028 33.835 31.823 -0.026 0.000 1.008 29 V HN 1.239 nan 8.190 nan 0.000 0.424 30 S N 3.713 119.416 115.700 0.005 0.000 2.548 30 S HA 0.816 5.286 4.470 0.000 0.000 0.286 30 S C -1.249 173.370 174.600 0.031 0.000 1.098 30 S CA -1.074 57.139 58.200 0.023 0.000 0.930 30 S CB 2.496 65.704 63.200 0.013 0.000 1.070 30 S HN 0.631 nan 8.310 nan 0.000 0.480 31 K N 0.903 121.337 120.400 0.056 0.000 2.426 31 K HA 0.673 4.994 4.320 0.000 0.000 0.251 31 K C -0.104 176.513 176.600 0.028 0.000 0.941 31 K CA -0.923 55.400 56.287 0.061 0.000 0.808 31 K CB 2.429 34.990 32.500 0.101 0.000 1.265 31 K HN 0.812 nan 8.250 nan 0.000 0.432 32 G N 0.962 109.743 108.800 -0.032 0.000 2.521 32 G HA2 0.692 4.652 3.960 0.000 0.000 0.323 32 G HA3 0.692 4.652 3.960 0.000 0.000 0.323 32 G C -1.302 173.547 174.900 -0.085 0.000 1.211 32 G CA -0.482 44.477 45.100 -0.236 0.000 0.979 32 G HN 0.527 nan 8.290 nan 0.000 0.490 33 Y N -2.299 118.035 120.300 0.058 0.000 2.597 33 Y HA 0.658 5.208 4.550 0.001 0.000 0.340 33 Y C -2.703 173.225 175.900 0.048 0.000 1.097 33 Y CA -3.146 54.987 58.100 0.054 0.000 1.037 33 Y CB 0.386 38.883 38.460 0.062 0.000 1.305 33 Y HN 0.353 nan 8.280 nan 0.000 0.463 34 P HA 0.283 nan 4.420 nan 0.000 0.279 34 P C -1.227 176.154 177.300 0.135 0.000 1.239 34 P CA -0.352 62.818 63.100 0.117 0.000 0.789 34 P CB 1.128 32.883 31.700 0.092 0.000 0.933 35 L N 4.198 125.474 121.223 0.087 0.000 2.257 35 L HA 0.330 4.670 4.340 0.000 0.000 0.290 35 L C -0.301 176.592 176.870 0.038 0.000 1.044 35 L CA -0.342 54.541 54.840 0.071 0.000 0.810 35 L CB -0.117 41.968 42.059 0.043 0.000 1.193 35 L HN 0.270 nan 8.230 nan 0.000 0.425 36 I N 5.900 126.491 120.570 0.035 0.000 2.680 36 I HA -0.024 4.147 4.170 0.000 0.000 0.286 36 I C 0.512 176.627 176.117 -0.003 0.000 1.144 36 I CA 0.821 62.132 61.300 0.019 0.000 1.370 36 I CB -0.061 37.951 38.000 0.020 0.000 1.420 36 I HN 0.633 nan 8.210 nan 0.000 0.540 37 Q N 4.489 124.287 119.800 -0.005 0.000 2.324 37 Q HA 0.076 4.416 4.340 0.000 0.000 0.373 37 Q C 1.549 177.542 176.000 -0.012 0.000 0.909 37 Q CA -0.034 55.757 55.803 -0.019 0.000 1.135 37 Q CB 0.710 29.433 28.738 -0.024 0.000 1.313 37 Q HN 0.893 nan 8.270 nan 0.000 0.417 38 T N -0.904 113.648 114.554 -0.003 0.000 2.564 38 T HA -0.269 4.082 4.350 0.000 0.000 0.264 38 T C 0.849 175.549 174.700 -0.001 0.000 1.100 38 T CA 1.430 63.532 62.100 0.004 0.000 1.171 38 T CB 0.113 68.988 68.868 0.011 0.000 0.863 38 T HN 0.213 nan 8.240 nan 0.000 0.430 39 K N 0.289 120.684 120.400 -0.008 0.000 2.444 39 K HA 0.564 4.885 4.320 0.000 0.000 0.252 39 K C -0.756 175.826 176.600 -0.029 0.000 0.993 39 K CA -0.792 55.488 56.287 -0.012 0.000 0.847 39 K CB 2.370 34.869 32.500 -0.002 0.000 1.340 39 K HN 0.278 nan 8.250 nan 0.000 0.446 40 V N 1.309 121.205 119.914 -0.029 0.000 2.814 40 V HA 0.052 4.172 4.120 0.000 0.000 0.298 40 V C 1.081 177.134 176.094 -0.069 0.000 1.195 40 V CA 1.062 63.336 62.300 -0.043 0.000 1.323 40 V CB -0.772 31.030 31.823 -0.034 0.000 0.842 40 V HN 1.076 nan 8.190 nan 0.000 0.494 41 G N 2.210 110.956 108.800 -0.089 0.000 2.267 41 G HA2 -0.330 3.631 3.960 0.000 0.000 0.257 41 G HA3 -0.330 3.631 3.960 0.000 0.000 0.257 41 G C 0.328 175.137 174.900 -0.152 0.000 0.998 41 G CA 0.667 45.691 45.100 -0.128 0.000 0.620 41 G HN 1.577 nan 8.290 nan 0.000 0.529 42 Q N 0.478 120.206 119.800 -0.119 0.000 2.296 42 Q HA 0.637 4.977 4.340 0.000 0.000 0.262 42 Q C -0.119 175.814 176.000 -0.113 0.000 0.981 42 Q CA 0.473 56.207 55.803 -0.115 0.000 0.905 42 Q CB 1.061 29.758 28.738 -0.068 0.000 1.186 42 Q HN 1.334 nan 8.270 nan 0.000 0.399 43 A N 4.942 127.684 122.820 -0.129 0.000 2.876 43 A HA 0.378 4.698 4.320 0.000 0.000 0.309 43 A C -1.132 176.399 177.584 -0.088 0.000 1.168 43 A CA -0.727 51.233 52.037 -0.128 0.000 0.762 43 A CB 0.680 19.543 19.000 -0.227 0.000 1.262 43 A HN 0.861 nan 8.150 nan 0.000 0.435 44 E N 1.039 121.216 120.200 -0.038 0.000 2.334 44 E HA 0.734 5.085 4.350 0.000 0.000 0.256 44 E C -0.743 175.871 176.600 0.022 0.000 0.958 44 E CA -0.937 55.459 56.400 -0.007 0.000 0.821 44 E CB 1.881 31.582 29.700 0.002 0.000 1.269 44 E HN 0.747 nan 8.360 nan 0.000 0.413 45 E N 0.246 120.461 120.200 0.024 0.000 2.388 45 E HA 0.198 4.549 4.350 0.000 0.000 0.280 45 E C -1.627 174.961 176.600 -0.019 0.000 1.019 45 E CA -0.825 55.597 56.400 0.037 0.000 0.806 45 E CB 1.228 30.987 29.700 0.098 0.000 1.246 45 E HN 0.221 nan 8.360 nan 0.000 0.443 46 D N 2.278 122.664 120.400 -0.025 0.000 2.338 46 D HA 0.170 4.810 4.640 0.000 0.000 0.255 46 D C -1.610 174.615 176.300 -0.126 0.000 1.237 46 D CA -2.327 51.638 54.000 -0.059 0.000 0.883 46 D CB 1.391 42.182 40.800 -0.015 0.000 1.087 46 D HN 0.131 nan 8.370 nan 0.000 0.485 47 P HA -0.158 nan 4.420 nan 0.000 0.216 47 P C 0.982 178.250 177.300 -0.055 0.000 1.150 47 P CA 1.433 64.323 63.100 -0.350 0.000 0.843 47 P CB 0.342 31.455 31.700 -0.978 0.000 0.787 48 K N -0.997 119.411 120.400 0.013 0.000 2.057 48 K HA -0.074 4.247 4.320 0.000 0.000 0.206 48 K C 2.031 178.711 176.600 0.134 0.000 1.050 48 K CA 0.883 57.270 56.287 0.167 0.000 0.935 48 K CB -0.747 31.826 32.500 0.121 0.000 0.715 48 K HN 0.059 nan 8.250 nan 0.000 0.439 49 L N 1.311 122.556 121.223 0.035 0.000 2.013 49 L HA -0.212 4.128 4.340 0.000 0.000 0.212 49 L C 2.260 179.083 176.870 -0.077 0.000 1.073 49 L CA 1.780 56.624 54.840 0.006 0.000 0.753 49 L CB -0.738 41.316 42.059 -0.008 0.000 0.890 49 L HN 0.240 nan 8.230 nan 0.000 0.432 50 I N -1.525 118.903 120.570 -0.236 0.000 2.202 50 I HA -0.362 3.808 4.170 0.000 0.000 0.242 50 I C 2.474 178.573 176.117 -0.029 0.000 1.091 50 I CA 1.195 62.242 61.300 -0.422 0.000 1.368 50 I CB -0.321 37.403 38.000 -0.461 0.000 1.058 50 I HN 0.093 nan 8.210 nan 0.000 0.410 51 F N 1.826 121.772 119.950 -0.008 0.000 2.171 51 F HA -0.269 4.259 4.527 0.001 0.000 0.300 51 F C 2.031 177.853 175.800 0.037 0.000 1.090 51 F CA 1.637 59.660 58.000 0.037 0.000 1.293 51 F CB -0.091 38.950 39.000 0.070 0.000 1.013 51 F HN 0.094 nan 8.300 nan 0.000 0.486 52 D N 0.488 120.923 120.400 0.058 0.000 2.097 52 D HA -0.167 4.474 4.640 0.000 0.000 0.195 52 D C 2.409 178.687 176.300 -0.037 0.000 0.989 52 D CA 1.466 55.465 54.000 -0.003 0.000 0.827 52 D CB -0.766 40.077 40.800 0.072 0.000 0.966 52 D HN 0.344 nan 8.370 nan 0.000 0.456 53 A N 0.609 123.446 122.820 0.028 0.000 1.892 53 A HA -0.199 4.121 4.320 0.000 0.000 0.218 53 A C 2.531 180.135 177.584 0.033 0.000 1.188 53 A CA 1.658 53.746 52.037 0.085 0.000 0.631 53 A CB -0.997 18.140 19.000 0.228 0.000 0.822 53 A HN 0.148 nan 8.150 nan 0.000 0.447 54 V N 0.056 119.958 119.914 -0.020 0.000 2.252 54 V HA -0.393 3.727 4.120 0.000 0.000 0.249 54 V C 2.730 178.749 176.094 -0.126 0.000 1.056 54 V CA 2.546 64.826 62.300 -0.032 0.000 1.022 54 V CB -0.985 30.813 31.823 -0.041 0.000 0.641 54 V HN 0.700 nan 8.190 nan 0.000 0.445 55 Q N -0.620 118.982 119.800 -0.329 0.000 2.096 55 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 55 Q C 2.350 178.338 176.000 -0.020 0.000 0.982 55 Q CA 2.020 57.693 55.803 -0.215 0.000 0.850 55 Q CB -0.258 28.327 28.738 -0.255 0.000 0.901 55 Q HN 0.730 nan 8.270 nan 0.000 0.422 56 E N 0.743 120.937 120.200 -0.010 0.000 2.077 56 E HA -0.188 4.162 4.350 0.000 0.000 0.193 56 E C 1.935 178.605 176.600 0.117 0.000 0.989 56 E CA 0.769 57.211 56.400 0.071 0.000 0.800 56 E CB 0.002 29.732 29.700 0.050 0.000 0.746 56 E HN 0.332 nan 8.360 nan 0.000 0.452 57 I N 0.820 121.430 120.570 0.067 0.000 2.142 57 I HA -0.295 3.876 4.170 0.000 0.000 0.240 57 I C 2.405 178.540 176.117 0.031 0.000 1.078 57 I CA 0.997 62.326 61.300 0.048 0.000 1.343 57 I CB -0.228 37.796 38.000 0.041 0.000 1.046 57 I HN 0.189 nan 8.210 nan 0.000 0.405 58 I N 0.203 120.793 120.570 0.032 0.000 2.163 58 I HA -0.353 3.817 4.170 0.000 0.000 0.243 58 I C 2.579 178.723 176.117 0.045 0.000 1.085 58 I CA 1.726 63.036 61.300 0.018 0.000 1.347 58 I CB -0.501 37.519 38.000 0.034 0.000 1.044 58 I HN 0.191 nan 8.210 nan 0.000 0.408 59 F N 2.244 122.176 119.950 -0.031 0.000 2.126 59 F HA -0.272 4.255 4.527 0.000 0.000 0.299 59 F C 2.076 177.855 175.800 -0.034 0.000 1.096 59 F CA 1.879 59.865 58.000 -0.023 0.000 1.255 59 F CB -0.350 38.643 39.000 -0.012 0.000 0.997 59 F HN 0.074 nan 8.300 nan 0.000 0.479 60 D N 0.563 120.935 120.400 -0.046 0.000 2.178 60 D HA -0.134 4.506 4.640 0.000 0.000 0.202 60 D C 2.426 178.599 176.300 -0.212 0.000 0.974 60 D CA 1.233 55.142 54.000 -0.153 0.000 0.841 60 D CB -0.377 40.426 40.800 0.005 0.000 0.953 60 D HN 0.359 nan 8.370 nan 0.000 0.478 61 L N 0.660 121.786 121.223 -0.162 0.000 2.072 61 L HA -0.120 4.220 4.340 0.000 0.000 0.205 61 L C 2.634 179.362 176.870 -0.236 0.000 1.079 61 L CA 1.519 56.253 54.840 -0.176 0.000 0.752 61 L CB -0.715 41.263 42.059 -0.135 0.000 0.906 61 L HN 0.143 nan 8.230 nan 0.000 0.436 62 T N -3.864 110.542 114.554 -0.247 0.000 2.867 62 T HA -0.177 4.173 4.350 0.000 0.000 0.268 62 T C 1.831 176.340 174.700 -0.318 0.000 1.057 62 T CA 0.619 62.567 62.100 -0.254 0.000 1.136 62 T CB -0.190 68.571 68.868 -0.180 0.000 0.874 62 T HN 0.198 nan 8.240 nan 0.000 0.466 63 Q N 1.323 120.856 119.800 -0.445 0.000 2.226 63 Q HA 0.000 4.341 4.340 0.000 0.000 0.204 63 Q C 2.172 178.016 176.000 -0.259 0.000 0.975 63 Q CA 1.190 56.750 55.803 -0.405 0.000 0.866 63 Q CB -0.244 28.188 28.738 -0.510 0.000 0.915 63 Q HN 0.652 nan 8.270 nan 0.000 0.440 64 K N 0.312 120.562 120.400 -0.250 0.000 2.366 64 K HA 0.005 4.325 4.320 0.000 0.000 0.198 64 K C 0.779 177.248 176.600 -0.220 0.000 1.044 64 K CA 0.321 56.486 56.287 -0.204 0.000 0.973 64 K CB 0.141 32.527 32.500 -0.191 0.000 0.767 64 K HN 0.188 nan 8.250 nan 0.000 0.475 65 I N -3.198 117.203 120.570 -0.281 0.000 3.108 65 I HA 0.356 4.527 4.170 0.000 0.000 0.312 65 I C -1.009 174.991 176.117 -0.196 0.000 1.095 65 I CA -1.222 59.892 61.300 -0.310 0.000 1.000 65 I CB 1.420 38.991 38.000 -0.715 0.000 1.229 65 I HN -0.321 nan 8.210 nan 0.000 0.454 66 D N 1.264 121.603 120.400 -0.102 0.000 2.446 66 D HA 0.735 5.375 4.640 0.000 0.000 0.251 66 D C -0.256 176.084 176.300 0.066 0.000 1.137 66 D CA 0.177 54.163 54.000 -0.024 0.000 0.890 66 D CB 0.859 41.656 40.800 -0.005 0.000 1.071 66 D HN 1.067 nan 8.370 nan 0.000 0.528 67 G N 1.976 110.823 108.800 0.077 0.000 2.427 67 G HA2 0.270 4.230 3.960 0.000 0.000 0.306 67 G HA3 0.270 4.230 3.960 0.000 0.000 0.306 67 G C -1.296 173.690 174.900 0.143 0.000 1.280 67 G CA -0.855 44.353 45.100 0.180 0.000 0.837 67 G HN 0.196 nan 8.290 nan 0.000 0.482 68 K N 0.419 120.921 120.400 0.170 0.000 2.159 68 K HA 0.454 4.774 4.320 0.000 0.000 0.266 68 K C -0.455 176.245 176.600 0.166 0.000 0.975 68 K CA -0.810 55.553 56.287 0.126 0.000 0.865 68 K CB 1.997 34.548 32.500 0.085 0.000 1.087 68 K HN 0.187 nan 8.250 nan 0.000 0.446 69 I N 3.516 124.156 120.570 0.117 0.000 2.329 69 I HA 0.008 4.178 4.170 0.000 0.000 0.295 69 I C 1.389 177.562 176.117 0.093 0.000 1.109 69 I CA 0.273 61.639 61.300 0.111 0.000 1.297 69 I CB -0.230 37.811 38.000 0.068 0.000 1.433 69 I HN 0.792 nan 8.210 nan 0.000 0.509 70 A N 5.601 128.468 122.820 0.080 0.000 1.930 70 A HA 0.332 4.653 4.320 0.000 0.000 0.217 70 A C 1.118 178.731 177.584 0.048 0.000 1.175 70 A CA 1.391 53.457 52.037 0.048 0.000 0.627 70 A CB 0.104 19.112 19.000 0.013 0.000 0.815 70 A HN 0.761 nan 8.150 nan 0.000 0.443 71 A N -1.481 121.363 122.820 0.040 0.000 2.604 71 A HA 0.654 4.975 4.320 0.000 0.000 0.295 71 A C -1.139 176.446 177.584 0.002 0.000 1.067 71 A CA -0.500 51.557 52.037 0.034 0.000 0.683 71 A CB 0.750 19.751 19.000 0.002 0.000 1.281 71 A HN 0.257 nan 8.150 nan 0.000 0.407 72 I N 1.496 122.063 120.570 -0.005 0.000 2.389 72 I HA 0.503 4.673 4.170 0.000 0.000 0.288 72 I C 0.230 176.191 176.117 -0.261 0.000 0.999 72 I CA -0.405 60.804 61.300 -0.151 0.000 1.129 72 I CB 1.828 39.771 38.000 -0.095 0.000 1.288 72 I HN 0.551 nan 8.210 nan 0.000 0.444 73 S N 5.102 120.550 115.700 -0.420 0.000 2.648 73 S HA 0.695 5.165 4.470 0.000 0.000 0.305 73 S C -1.846 172.420 174.600 -0.557 0.000 1.094 73 S CA -0.436 57.571 58.200 -0.321 0.000 0.983 73 S CB 1.164 64.291 63.200 -0.122 0.000 1.101 73 S HN 0.444 nan 8.310 nan 0.000 0.514 74 W N 1.316 122.648 121.300 0.054 0.000 2.781 74 W HA 0.581 5.241 4.660 0.001 0.000 0.333 74 W C -0.152 176.407 176.519 0.067 0.000 1.047 74 W CA -0.524 56.860 57.345 0.065 0.000 1.236 74 W CB 1.791 31.291 29.460 0.066 0.000 1.394 74 W HN 0.548 nan 8.180 nan 0.000 0.466 75 S N 2.532 118.401 115.700 0.281 0.000 2.482 75 S HA 0.798 5.268 4.470 0.000 0.000 0.303 75 S C -0.867 173.872 174.600 0.231 0.000 1.091 75 S CA -0.378 57.947 58.200 0.208 0.000 1.057 75 S CB 1.432 64.713 63.200 0.136 0.000 1.031 75 S HN 0.386 nan 8.310 nan 0.000 0.485 76 S N 3.083 118.888 115.700 0.176 0.000 2.541 76 S HA 0.415 4.886 4.470 0.000 0.000 0.271 76 S C -0.450 174.208 174.600 0.098 0.000 1.133 76 S CA -0.793 57.504 58.200 0.161 0.000 0.876 76 S CB 1.329 64.621 63.200 0.152 0.000 1.105 76 S HN 0.962 nan 8.310 nan 0.000 0.470 80 S N 1.888 117.707 115.700 0.198 0.000 2.572 80 S HA 0.385 4.855 4.470 0.000 0.000 0.279 80 S C 0.150 174.823 174.600 0.122 0.000 1.341 80 S CA -0.459 57.839 58.200 0.163 0.000 1.043 80 S CB 1.718 65.002 63.200 0.139 0.000 0.887 80 S HN 0.219 nan 8.310 nan 0.000 0.516 81 L N 3.088 124.377 121.223 0.110 0.000 2.438 81 L HA 0.716 5.056 4.340 0.000 0.000 0.270 81 L C -1.363 175.601 176.870 0.156 0.000 0.972 81 L CA -0.695 54.217 54.840 0.120 0.000 0.831 81 L CB 1.294 43.395 42.059 0.071 0.000 1.273 81 L HN 0.888 nan 8.230 nan 0.000 0.405 82 I N 3.745 124.442 120.570 0.211 0.000 2.582 82 I HA 0.624 4.794 4.170 0.000 0.000 0.292 82 I C 0.211 176.497 176.117 0.282 0.000 1.066 82 I CA -0.749 60.660 61.300 0.182 0.000 1.053 82 I CB 2.355 40.367 38.000 0.020 0.000 1.241 82 I HN 0.754 nan 8.210 nan 0.000 0.421 83 G N 6.343 115.249 108.800 0.178 0.000 2.343 83 G HA2 0.707 4.667 3.960 0.000 0.000 0.319 83 G HA3 0.707 4.667 3.960 0.000 0.000 0.319 83 G C -0.902 173.797 174.900 -0.335 0.000 1.126 83 G CA -0.436 44.440 45.100 -0.373 0.000 0.889 83 G HN 0.389 nan 8.290 nan 0.000 0.457 84 L N 1.745 122.698 121.223 -0.450 0.000 2.334 84 L HA 0.616 4.956 4.340 0.000 0.000 0.276 84 L C 1.089 177.762 176.870 -0.329 0.000 1.014 84 L CA -0.918 53.743 54.840 -0.299 0.000 0.815 84 L CB 2.008 43.904 42.059 -0.272 0.000 1.268 84 L HN 0.656 nan 8.230 nan 0.000 0.428 85 G N -0.094 108.581 108.800 -0.207 0.000 2.557 85 G HA2 0.245 4.205 3.960 0.000 0.000 0.292 85 G HA3 0.245 4.205 3.960 0.000 0.000 0.292 85 G C 0.953 175.762 174.900 -0.152 0.000 1.237 85 G CA 0.181 45.173 45.100 -0.180 0.000 0.978 85 G HN 0.736 nan 8.290 nan 0.000 0.498 86 S N -0.963 114.661 115.700 -0.126 0.000 2.419 86 S HA -0.149 4.322 4.470 0.000 0.000 0.235 86 S C 1.242 175.804 174.600 -0.064 0.000 1.019 86 S CA 1.778 59.919 58.200 -0.098 0.000 0.982 86 S CB -0.101 63.051 63.200 -0.081 0.000 0.789 86 S HN 0.450 nan 8.310 nan 0.000 0.490 87 D N 1.178 121.547 120.400 -0.051 0.000 2.328 87 D HA 0.175 4.815 4.640 0.000 0.000 0.226 87 D C -0.208 176.095 176.300 0.005 0.000 1.066 87 D CA 0.256 54.244 54.000 -0.021 0.000 0.861 87 D CB -0.186 40.602 40.800 -0.018 0.000 0.912 87 D HN 0.189 nan 8.370 nan 0.000 0.521 88 D N 0.151 120.544 120.400 -0.012 0.000 3.059 88 D HA -0.155 4.485 4.640 0.000 0.000 0.220 88 D C -0.277 176.058 176.300 0.060 0.000 1.169 88 D CA 0.831 54.851 54.000 0.033 0.000 0.902 88 D CB -0.650 40.277 40.800 0.211 0.000 1.116 88 D HN 0.330 nan 8.370 nan 0.000 0.417 89 E N -0.088 120.118 120.200 0.009 0.000 2.283 89 E HA 0.370 4.720 4.350 0.000 0.000 0.271 89 E C 0.940 177.539 176.600 -0.002 0.000 1.031 89 E CA -0.682 55.732 56.400 0.022 0.000 0.868 89 E CB 0.746 30.449 29.700 0.004 0.000 1.094 89 E HN 0.243 nan 8.360 nan 0.000 0.401 90 L N 3.143 124.378 121.223 0.021 0.000 2.530 90 L HA -0.001 4.339 4.340 0.000 0.000 0.273 90 L C 1.503 178.353 176.870 -0.032 0.000 1.141 90 L CA 0.015 54.847 54.840 -0.013 0.000 0.905 90 L CB -0.011 42.035 42.059 -0.021 0.000 1.202 90 L HN 0.379 nan 8.230 nan 0.000 0.473 91 L N 2.411 123.598 121.223 -0.060 0.000 2.270 91 L HA 0.041 4.381 4.340 0.000 0.000 0.210 91 L C 1.102 177.984 176.870 0.020 0.000 1.104 91 L CA 0.634 55.450 54.840 -0.041 0.000 0.804 91 L CB -0.112 41.884 42.059 -0.106 0.000 0.937 91 L HN 0.764 nan 8.230 nan 0.000 0.450 92 T N -4.567 110.006 114.554 0.031 0.000 2.887 92 T HA 0.393 4.744 4.350 0.000 0.000 0.292 92 T C -0.155 174.555 174.700 0.017 0.000 1.087 92 T CA -0.949 61.195 62.100 0.074 0.000 1.009 92 T CB 2.036 71.008 68.868 0.173 0.000 1.203 92 T HN -0.200 nan 8.240 nan 0.000 0.518 93 N N 0.647 119.360 118.700 0.022 0.000 2.322 93 N HA 0.314 5.054 4.740 0.000 0.000 0.270 93 N C -0.137 175.362 175.510 -0.019 0.000 1.286 93 N CA -0.491 52.547 53.050 -0.021 0.000 0.948 93 N CB 0.792 39.278 38.487 -0.001 0.000 1.164 93 N HN 0.727 nan 8.380 nan 0.000 0.551 94 S N 0.461 116.132 115.700 -0.049 0.000 2.430 94 S HA 0.269 4.739 4.470 0.000 0.000 0.282 94 S C 0.093 174.706 174.600 0.022 0.000 1.186 94 S CA -0.602 57.587 58.200 -0.017 0.000 1.060 94 S CB -0.777 62.402 63.200 -0.035 0.000 0.966 94 S HN 0.277 nan 8.310 nan 0.000 0.501 95 I N 6.294 126.891 120.570 0.044 0.000 2.278 95 I HA 0.119 4.290 4.170 0.000 0.000 0.296 95 I C 1.397 177.538 176.117 0.039 0.000 1.121 95 I CA -0.539 60.777 61.300 0.027 0.000 1.267 95 I CB 0.089 38.106 38.000 0.029 0.000 1.447 95 I HN 0.638 nan 8.210 nan 0.000 0.509 96 T N 3.329 117.890 114.554 0.012 0.000 2.701 96 T HA -0.042 4.309 4.350 0.000 0.000 0.303 96 T C 1.458 176.178 174.700 0.034 0.000 1.030 96 T CA -0.471 61.657 62.100 0.047 0.000 1.010 96 T CB 0.735 69.585 68.868 -0.029 0.000 1.007 96 T HN 0.736 nan 8.240 nan 0.000 0.532 97 W N 0.272 121.660 121.300 0.146 0.000 2.364 97 W HA 0.010 4.670 4.660 0.000 0.000 0.281 97 W C 1.632 178.228 176.519 0.128 0.000 1.219 97 W CA 0.725 58.178 57.345 0.179 0.000 1.220 97 W CB -1.436 28.194 29.460 0.283 0.000 1.127 97 W HN 0.759 nan 8.180 nan 0.000 0.556 98 A N 0.624 122.787 122.820 -1.095 0.000 2.169 98 A HA -0.052 4.268 4.320 0.000 0.000 0.212 98 A C 0.892 178.187 177.584 -0.481 0.000 1.153 98 A CA 0.480 51.817 52.037 -1.166 0.000 0.756 98 A CB -0.674 17.489 19.000 -1.395 0.000 0.813 98 A HN 0.195 nan 8.150 nan 0.000 0.471 99 D N -0.148 120.059 120.400 -0.322 0.000 2.424 99 D HA 0.034 4.674 4.640 0.000 0.000 0.244 99 D C -0.180 175.981 176.300 -0.231 0.000 1.134 99 D CA 0.139 53.996 54.000 -0.238 0.000 0.881 99 D CB 0.533 41.216 40.800 -0.196 0.000 1.191 99 D HN 0.131 nan 8.370 nan 0.000 0.445 100 N N 1.312 119.861 118.700 -0.252 0.000 2.203 100 N HA -0.008 4.732 4.740 0.000 0.000 0.207 100 N C 1.737 177.031 175.510 -0.359 0.000 1.130 100 N CA -0.180 52.713 53.050 -0.262 0.000 0.861 100 N CB -0.105 38.258 38.487 -0.206 0.000 1.005 100 N HN 0.546 nan 8.380 nan 0.000 0.507 101 C N -0.960 118.035 119.300 -0.510 0.000 2.392 101 C HA -0.105 4.355 4.460 0.000 0.000 0.276 101 C C 2.143 176.524 174.990 -1.015 0.000 1.212 101 C CA 0.911 59.382 59.018 -0.911 0.000 1.791 101 C CB -1.492 25.347 27.740 -1.502 0.000 2.063 101 C HN 0.359 nan 8.230 nan 0.000 0.481 102 A N 1.147 123.575 122.820 -0.654 0.000 2.278 102 A HA 0.133 4.453 4.320 0.000 0.000 0.212 102 A C 2.250 179.698 177.584 -0.227 0.000 1.213 102 A CA 0.789 52.616 52.037 -0.350 0.000 0.840 102 A CB -0.613 18.312 19.000 -0.125 0.000 0.866 102 A HN 0.738 nan 8.150 nan 0.000 0.489 103 K N 0.605 120.847 120.400 -0.263 0.000 2.211 103 K HA -0.112 4.208 4.320 0.000 0.000 0.204 103 K C 1.301 177.808 176.600 -0.155 0.000 1.047 103 K CA 2.022 58.174 56.287 -0.225 0.000 0.935 103 K CB -0.299 32.075 32.500 -0.209 0.000 0.728 103 K HN 0.337 nan 8.250 nan 0.000 0.452 104 S N 1.011 116.657 115.700 -0.089 0.000 2.377 104 S HA -0.010 4.460 4.470 0.000 0.000 0.223 104 S C 2.001 176.591 174.600 -0.017 0.000 1.030 104 S CA 0.785 58.965 58.200 -0.033 0.000 0.970 104 S CB -0.189 63.024 63.200 0.023 0.000 0.830 104 S HN 0.190 nan 8.310 nan 0.000 0.473 105 I N 1.646 122.229 120.570 0.020 0.000 2.194 105 I HA -0.168 4.002 4.170 0.000 0.000 0.246 105 I C 2.177 178.274 176.117 -0.033 0.000 1.093 105 I CA 0.988 62.324 61.300 0.060 0.000 1.355 105 I CB -0.515 37.578 38.000 0.155 0.000 1.046 105 I HN 0.105 nan 8.210 nan 0.000 0.413 106 V N -0.355 119.428 119.914 -0.217 0.000 2.307 106 V HA -0.301 3.819 4.120 0.000 0.000 0.245 106 V C 2.440 178.394 176.094 -0.232 0.000 1.045 106 V CA 1.875 63.903 62.300 -0.454 0.000 1.024 106 V CB -0.660 30.795 31.823 -0.615 0.000 0.651 106 V HN 0.415 nan 8.190 nan 0.000 0.449 107 Q N 0.374 120.084 119.800 -0.150 0.000 2.061 107 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 107 Q C 1.892 177.869 176.000 -0.038 0.000 0.984 107 Q CA 2.149 57.900 55.803 -0.087 0.000 0.846 107 Q CB -0.471 28.228 28.738 -0.064 0.000 0.902 107 Q HN 0.642 nan 8.270 nan 0.000 0.421 108 D N -0.528 119.865 120.400 -0.012 0.000 2.097 108 D HA -0.111 4.530 4.640 0.000 0.000 0.197 108 D C 1.655 177.998 176.300 0.071 0.000 0.984 108 D CA 1.399 55.415 54.000 0.027 0.000 0.826 108 D CB -0.288 40.534 40.800 0.036 0.000 0.973 108 D HN 0.393 nan 8.370 nan 0.000 0.460 109 A N 1.235 124.123 122.820 0.114 0.000 1.940 109 A HA -0.236 4.084 4.320 0.000 0.000 0.219 109 A C 2.105 179.774 177.584 0.141 0.000 1.176 109 A CA 1.728 53.912 52.037 0.244 0.000 0.631 109 A CB -0.495 18.697 19.000 0.320 0.000 0.814 109 A HN 0.134 nan 8.150 nan 0.000 0.446 110 K N -0.641 119.773 120.400 0.023 0.000 2.148 110 K HA -0.136 4.184 4.320 0.000 0.000 0.204 110 K C 1.566 178.174 176.600 0.014 0.000 1.050 110 K CA 1.269 57.550 56.287 -0.011 0.000 0.942 110 K CB -0.139 32.320 32.500 -0.069 0.000 0.724 110 K HN 0.434 nan 8.250 nan 0.000 0.446 111 N N 0.907 119.619 118.700 0.020 0.000 2.188 111 N HA -0.109 4.632 4.740 0.000 0.000 0.184 111 N C 1.220 176.753 175.510 0.038 0.000 1.018 111 N CA 1.053 54.116 53.050 0.021 0.000 0.858 111 N CB -0.029 38.466 38.487 0.014 0.000 0.989 111 N HN 0.227 nan 8.380 nan 0.000 0.426 112 R N -0.218 120.323 120.500 0.068 0.000 2.310 112 R HA 0.169 4.509 4.340 0.000 0.000 0.202 112 R C 0.907 177.267 176.300 0.101 0.000 0.933 112 R CA 0.484 56.630 56.100 0.076 0.000 1.054 112 R CB 0.189 30.539 30.300 0.083 0.000 0.985 112 R HN 0.169 nan 8.270 nan 0.000 0.489 113 G N 0.904 109.766 108.800 0.104 0.000 2.148 113 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 113 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 113 G C 0.427 175.437 174.900 0.184 0.000 0.981 113 G CA 0.258 45.421 45.100 0.105 0.000 0.670 113 G HN 0.421 nan 8.290 nan 0.000 0.528 114 F N 1.441 121.416 119.950 0.043 0.000 2.219 114 F HA 0.436 4.964 4.527 0.000 0.000 0.294 114 F C 2.461 178.325 175.800 0.107 0.000 1.086 114 F CA 1.576 59.615 58.000 0.065 0.000 1.330 114 F CB -0.648 38.393 39.000 0.068 0.000 1.047 114 F HN 0.288 nan 8.300 nan 0.000 0.495 115 A N 0.070 122.871 122.820 -0.032 0.000 1.933 115 A HA -0.228 4.093 4.320 0.000 0.000 0.218 115 A C 1.989 179.559 177.584 -0.023 0.000 1.175 115 A CA 1.791 53.794 52.037 -0.057 0.000 0.628 115 A CB -0.785 18.196 19.000 -0.032 0.000 0.814 115 A HN 0.493 nan 8.150 nan 0.000 0.444 116 Q N -0.782 119.022 119.800 0.007 0.000 2.226 116 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 116 Q C 2.112 178.159 176.000 0.078 0.000 0.975 116 Q CA 1.725 57.551 55.803 0.039 0.000 0.866 116 Q CB -0.207 28.551 28.738 0.032 0.000 0.915 116 Q HN 0.871 nan 8.270 nan 0.000 0.440 117 Q N -0.105 119.720 119.800 0.042 0.000 2.134 117 Q HA -0.038 4.302 4.340 0.000 0.000 0.195 117 Q C 1.934 177.928 176.000 -0.009 0.000 0.958 117 Q CA 0.544 56.380 55.803 0.055 0.000 0.840 117 Q CB 0.050 28.884 28.738 0.158 0.000 0.918 117 Q HN 0.390 nan 8.270 nan 0.000 0.467 118 I N 0.555 121.038 120.570 -0.144 0.000 2.151 118 I HA -0.337 3.833 4.170 0.000 0.000 0.243 118 I C 2.319 178.415 176.117 -0.036 0.000 1.080 118 I CA 1.722 62.921 61.300 -0.168 0.000 1.339 118 I CB -0.401 37.384 38.000 -0.359 0.000 1.039 118 I HN 0.350 nan 8.210 nan 0.000 0.409 119 Y N 1.403 121.648 120.300 -0.091 0.000 2.181 119 Y HA -0.262 4.288 4.550 0.001 0.000 0.288 119 Y C 2.704 178.576 175.900 -0.046 0.000 1.146 119 Y CA 1.650 59.712 58.100 -0.065 0.000 1.164 119 Y CB -0.325 38.071 38.460 -0.106 0.000 0.982 119 Y HN -0.043 nan 8.280 nan 0.000 0.515 120 R N 0.217 120.677 120.500 -0.067 0.000 2.152 120 R HA -0.125 4.215 4.340 0.000 0.000 0.232 120 R C 1.937 178.153 176.300 -0.139 0.000 1.117 120 R CA 1.566 57.591 56.100 -0.124 0.000 0.981 120 R CB -0.005 30.298 30.300 0.006 0.000 0.870 120 R HN 0.341 nan 8.270 nan 0.000 0.451 121 K N -1.758 118.587 120.400 -0.092 0.000 2.308 121 K HA 0.024 4.345 4.320 0.000 0.000 0.197 121 K C 1.398 177.972 176.600 -0.044 0.000 1.049 121 K CA 1.380 57.639 56.287 -0.047 0.000 0.991 121 K CB 0.808 33.306 32.500 -0.002 0.000 0.836 121 K HN 0.232 nan 8.250 nan 0.000 0.500 122 T N -3.084 111.431 114.554 -0.064 0.000 2.986 122 T HA 0.290 4.640 4.350 0.000 0.000 0.264 122 T C 0.795 175.505 174.700 0.018 0.000 0.964 122 T CA 0.200 62.302 62.100 0.004 0.000 0.895 122 T CB 0.726 69.613 68.868 0.032 0.000 1.163 122 T HN 0.260 nan 8.240 nan 0.000 0.517 131 P HA -0.241 nan 4.420 nan 0.000 0.217 131 P C 1.680 178.927 177.300 -0.089 0.000 1.158 131 P CA 1.872 64.971 63.100 -0.001 0.000 0.887 131 P CB 0.101 31.802 31.700 0.003 0.000 0.792 132 I N -2.305 118.175 120.570 -0.150 0.000 2.151 132 I HA -0.345 3.825 4.170 0.000 0.000 0.243 132 I C 1.983 177.960 176.117 -0.233 0.000 1.080 132 I CA 1.914 63.060 61.300 -0.256 0.000 1.339 132 I CB -0.312 37.444 38.000 -0.407 0.000 1.039 132 I HN -0.081 nan 8.210 nan 0.000 0.409 133 Y N 1.030 121.315 120.300 -0.025 0.000 2.263 133 Y HA -0.129 4.421 4.550 0.001 0.000 0.292 133 Y C 2.557 178.457 175.900 0.001 0.000 1.130 133 Y CA 1.205 59.298 58.100 -0.012 0.000 1.179 133 Y CB -0.693 37.747 38.460 -0.034 0.000 0.998 133 Y HN 0.071 nan 8.280 nan 0.000 0.532 134 K N 0.110 120.575 120.400 0.108 0.000 2.063 134 K HA -0.171 4.149 4.320 0.000 0.000 0.208 134 K C 1.970 178.599 176.600 0.048 0.000 1.048 134 K CA 1.451 57.775 56.287 0.061 0.000 0.928 134 K CB -0.460 32.042 32.500 0.004 0.000 0.713 134 K HN 0.285 nan 8.250 nan 0.000 0.442 135 L N 0.774 121.931 121.223 -0.110 0.000 2.017 135 L HA -0.214 4.126 4.340 0.000 0.000 0.208 135 L C 2.326 179.094 176.870 -0.171 0.000 1.073 135 L CA 1.118 55.811 54.840 -0.246 0.000 0.745 135 L CB -0.479 41.384 42.059 -0.327 0.000 0.894 135 L HN 0.173 nan 8.230 nan 0.000 0.432 136 L N -1.510 119.672 121.223 -0.068 0.000 2.043 136 L HA -0.275 4.066 4.340 0.000 0.000 0.212 136 L C 2.436 179.279 176.870 -0.045 0.000 1.075 136 L CA 1.716 56.523 54.840 -0.055 0.000 0.752 136 L CB -0.612 41.504 42.059 0.095 0.000 0.891 136 L HN 0.429 nan 8.230 nan 0.000 0.432 137 W N 0.538 121.767 121.300 -0.117 0.000 2.381 137 W HA -0.151 4.509 4.660 0.001 0.000 0.301 137 W C 2.207 178.648 176.519 -0.131 0.000 1.205 137 W CA 1.188 58.474 57.345 -0.097 0.000 1.285 137 W CB -0.096 29.331 29.460 -0.055 0.000 1.133 137 W HN -0.051 nan 8.180 nan 0.000 0.521 138 L N 0.979 122.164 121.223 -0.063 0.000 2.093 138 L HA -0.197 4.143 4.340 0.000 0.000 0.208 138 L C 2.537 179.164 176.870 -0.405 0.000 1.085 138 L CA 1.855 56.562 54.840 -0.221 0.000 0.755 138 L CB -0.953 41.142 42.059 0.060 0.000 0.904 138 L HN -0.034 nan 8.230 nan 0.000 0.435 139 K N 0.432 120.401 120.400 -0.719 0.000 2.442 139 K HA -0.127 4.193 4.320 0.000 0.000 0.198 139 K C 0.883 177.147 176.600 -0.559 0.000 1.042 139 K CA 1.463 57.049 56.287 -1.168 0.000 0.958 139 K CB 0.063 31.695 32.500 -1.446 0.000 0.766 139 K HN 0.401 nan 8.250 nan 0.000 0.474 140 N N -0.914 117.523 118.700 -0.439 0.000 2.143 140 N HA 0.117 4.858 4.740 0.000 0.000 0.222 140 N C -0.047 175.250 175.510 -0.355 0.000 1.264 140 N CA -0.214 52.643 53.050 -0.322 0.000 0.897 140 N CB 0.941 39.288 38.487 -0.234 0.000 1.092 140 N HN 0.026 nan 8.380 nan 0.000 0.516 141 K N -0.620 119.468 120.400 -0.520 0.000 2.603 141 K HA 0.214 4.535 4.320 0.000 0.000 0.216 141 K C -0.202 176.104 176.600 -0.490 0.000 1.562 141 K CA 0.110 56.073 56.287 -0.540 0.000 1.012 141 K CB 0.993 33.016 32.500 -0.794 0.000 1.280 141 K HN -0.190 nan 8.250 nan 0.000 0.620 142 K N 1.687 121.809 120.400 -0.464 0.000 3.202 142 K HA 0.112 4.432 4.320 0.000 0.000 0.206 142 K C 0.676 177.237 176.600 -0.065 0.000 1.142 142 K CA 0.025 56.172 56.287 -0.233 0.000 0.979 142 K CB 0.658 33.035 32.500 -0.205 0.000 0.863 142 K HN 0.003 nan 8.250 nan 0.000 0.479 143 T N -0.833 113.675 114.554 -0.077 0.000 2.760 143 T HA -0.240 4.110 4.350 0.000 0.000 0.269 143 T C 1.598 176.361 174.700 0.105 0.000 1.047 143 T CA 2.209 64.322 62.100 0.021 0.000 1.139 143 T CB 0.098 68.954 68.868 -0.020 0.000 0.855 143 T HN 0.476 nan 8.240 nan 0.000 0.471 144 E N 0.642 120.875 120.200 0.055 0.000 2.007 144 E HA -0.107 4.243 4.350 0.000 0.000 0.194 144 E C 2.335 178.984 176.600 0.081 0.000 0.999 144 E CA 2.231 58.663 56.400 0.054 0.000 0.811 144 E CB -0.734 28.982 29.700 0.025 0.000 0.762 144 E HN 0.462 nan 8.360 nan 0.000 0.450 145 V N -0.677 119.299 119.914 0.103 0.000 2.490 145 V HA -0.139 3.981 4.120 0.000 0.000 0.250 145 V C 2.239 178.442 176.094 0.182 0.000 1.061 145 V CA 1.967 64.334 62.300 0.113 0.000 1.064 145 V CB -0.856 31.054 31.823 0.146 0.000 0.670 145 V HN 0.366 nan 8.190 nan 0.000 0.461 146 F N 1.438 121.478 119.950 0.149 0.000 2.186 146 F HA -0.029 4.499 4.527 0.001 0.000 0.299 146 F C 2.714 178.592 175.800 0.131 0.000 1.090 146 F CA 1.759 59.912 58.000 0.255 0.000 1.307 146 F CB -0.436 38.668 39.000 0.172 0.000 1.019 146 F HN 0.211 nan 8.300 nan 0.000 0.489 147 S N -0.021 115.769 115.700 0.151 0.000 2.359 147 S HA -0.265 4.205 4.470 0.000 0.000 0.224 147 S C 1.866 176.411 174.600 -0.093 0.000 1.035 147 S CA 1.827 60.046 58.200 0.031 0.000 1.018 147 S CB -0.386 62.847 63.200 0.055 0.000 0.876 147 S HN 0.712 nan 8.310 nan 0.000 0.448 148 Q N 0.227 119.970 119.800 -0.095 0.000 2.360 148 Q HA 0.433 4.774 4.340 0.000 0.000 0.202 148 Q C 0.532 176.380 176.000 -0.253 0.000 0.915 148 Q CA 0.210 55.929 55.803 -0.141 0.000 0.943 148 Q CB -0.075 28.606 28.738 -0.094 0.000 1.064 148 Q HN 0.449 nan 8.270 nan 0.000 0.511 149 A N 1.651 124.247 122.820 -0.374 0.000 2.484 149 A HA 0.036 4.357 4.320 0.000 0.000 0.268 149 A C 0.736 177.945 177.584 -0.626 0.000 1.114 149 A CA -0.235 51.390 52.037 -0.687 0.000 0.780 149 A CB 0.409 18.665 19.000 -1.240 0.000 1.061 149 A HN 0.161 nan 8.150 nan 0.000 0.505 150 Q N 0.852 120.340 119.800 -0.519 0.000 2.373 150 Q HA 0.129 4.469 4.340 0.000 0.000 0.210 150 Q C -0.179 175.572 176.000 -0.414 0.000 0.913 150 Q CA 1.016 56.590 55.803 -0.381 0.000 0.911 150 Q CB 0.426 29.009 28.738 -0.258 0.000 1.040 150 Q HN 0.603 nan 8.270 nan 0.000 0.521 151 K N -0.400 119.678 120.400 -0.537 0.000 2.443 151 K HA 0.293 4.614 4.320 0.000 0.000 0.252 151 K C -1.416 174.857 176.600 -0.546 0.000 0.933 151 K CA -0.213 55.810 56.287 -0.440 0.000 0.792 151 K CB 1.216 33.504 32.500 -0.354 0.000 1.185 151 K HN -0.023 nan 8.250 nan 0.000 0.425 152 W N 5.363 126.568 121.300 -0.159 0.000 2.318 152 W HA 0.488 5.148 4.660 0.000 0.000 0.315 152 W C 0.582 177.034 176.519 -0.112 0.000 1.033 152 W CA -0.663 56.607 57.345 -0.125 0.000 1.275 152 W CB 0.797 30.179 29.460 -0.131 0.000 1.250 152 W HN 0.481 nan 8.180 nan 0.000 0.421 153 I N 0.489 121.168 120.570 0.183 0.000 3.457 153 I HA 1.037 5.207 4.170 0.000 0.000 0.307 153 I C 0.167 176.352 176.117 0.114 0.000 1.138 153 I CA -1.336 60.022 61.300 0.097 0.000 0.974 153 I CB 1.545 39.558 38.000 0.021 0.000 1.324 153 I HN 0.358 nan 8.210 nan 0.000 0.485 154 G N 0.073 108.927 108.800 0.090 0.000 2.644 154 G HA2 0.479 4.439 3.960 0.000 0.000 0.307 154 G HA3 0.479 4.439 3.960 0.000 0.000 0.307 154 G C -0.015 174.939 174.900 0.090 0.000 1.250 154 G CA -0.638 44.513 45.100 0.085 0.000 0.996 154 G HN 0.731 nan 8.290 nan 0.000 0.489 155 I N -0.323 120.296 120.570 0.082 0.000 2.361 155 I HA -0.059 4.111 4.170 0.000 0.000 0.251 155 I C 2.486 178.661 176.117 0.096 0.000 1.133 155 I CA 1.696 63.054 61.300 0.096 0.000 1.413 155 I CB -0.070 37.977 38.000 0.079 0.000 1.073 155 I HN 0.636 nan 8.210 nan 0.000 0.424 156 K N 0.262 120.689 120.400 0.044 0.000 2.031 156 K HA -0.195 4.126 4.320 0.000 0.000 0.205 156 K C 1.949 178.495 176.600 -0.090 0.000 1.049 156 K CA 1.559 57.816 56.287 -0.050 0.000 0.939 156 K CB -0.080 32.410 32.500 -0.017 0.000 0.717 156 K HN 0.198 nan 8.250 nan 0.000 0.438 157 E N -0.155 120.039 120.200 -0.009 0.000 2.085 157 E HA -0.223 4.127 4.350 0.000 0.000 0.194 157 E C 1.710 178.319 176.600 0.016 0.000 0.994 157 E CA 1.534 57.931 56.400 -0.005 0.000 0.801 157 E CB -0.443 29.269 29.700 0.020 0.000 0.743 157 E HN 0.437 nan 8.360 nan 0.000 0.453 158 Y N 0.644 120.909 120.300 -0.058 0.000 2.145 158 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 158 Y C 1.889 177.737 175.900 -0.087 0.000 1.145 158 Y CA 1.531 59.609 58.100 -0.036 0.000 1.148 158 Y CB -0.160 38.276 38.460 -0.040 0.000 0.981 158 Y HN -0.015 nan 8.280 nan 0.000 0.507 159 I N -0.178 120.323 120.570 -0.115 0.000 2.179 159 I HA -0.326 3.844 4.170 0.000 0.000 0.242 159 I C 2.310 178.216 176.117 -0.352 0.000 1.088 159 I CA 1.591 62.758 61.300 -0.222 0.000 1.357 159 I CB -0.391 37.483 38.000 -0.210 0.000 1.051 159 I HN 0.241 nan 8.210 nan 0.000 0.409 160 I N -0.034 120.322 120.570 -0.358 0.000 2.315 160 I HA -0.308 3.862 4.170 0.000 0.000 0.248 160 I C 2.478 178.494 176.117 -0.169 0.000 1.117 160 I CA 1.363 62.493 61.300 -0.283 0.000 1.404 160 I CB -0.298 37.554 38.000 -0.246 0.000 1.071 160 I HN 0.186 nan 8.210 nan 0.000 0.419 161 F N 1.913 121.677 119.950 -0.310 0.000 2.186 161 F HA -0.155 4.372 4.527 0.000 0.000 0.299 161 F C 2.566 178.146 175.800 -0.367 0.000 1.090 161 F CA 1.397 59.227 58.000 -0.283 0.000 1.307 161 F CB -0.248 38.597 39.000 -0.259 0.000 1.019 161 F HN -0.126 nan 8.300 nan 0.000 0.489 162 R N 0.520 120.600 120.500 -0.700 0.000 2.105 162 R HA -0.091 4.249 4.340 0.000 0.000 0.239 162 R C 2.167 178.111 176.300 -0.594 0.000 1.135 162 R CA 1.387 56.938 56.100 -0.915 0.000 0.967 162 R CB -1.112 28.203 30.300 -1.641 0.000 0.861 162 R HN 0.391 nan 8.270 nan 0.000 0.442 163 L N -0.802 120.168 121.223 -0.422 0.000 2.529 163 L HA 0.051 4.391 4.340 0.000 0.000 0.223 163 L C 1.305 178.135 176.870 -0.067 0.000 1.113 163 L CA 0.707 55.432 54.840 -0.192 0.000 0.861 163 L CB 0.330 42.339 42.059 -0.082 0.000 1.012 163 L HN 0.075 nan 8.230 nan 0.000 0.461 164 T N -2.207 112.249 114.554 -0.163 0.000 3.074 164 T HA 0.169 4.519 4.350 0.000 0.000 0.258 164 T C 1.136 175.746 174.700 -0.150 0.000 0.891 164 T CA 0.518 62.551 62.100 -0.112 0.000 0.867 164 T CB 0.879 69.713 68.868 -0.056 0.000 1.261 164 T HN 0.282 nan 8.240 nan 0.000 0.537 165 G N 2.568 111.179 108.800 -0.316 0.000 2.155 165 G HA2 -0.259 3.702 3.960 0.000 0.000 0.257 165 G HA3 -0.259 3.702 3.960 0.000 0.000 0.257 165 G C -0.106 174.813 174.900 0.031 0.000 0.983 165 G CA 0.489 45.383 45.100 -0.344 0.000 0.676 165 G HN 0.486 nan 8.290 nan 0.000 0.528 166 K N -0.316 120.154 120.400 0.118 0.000 2.221 166 K HA 0.651 4.971 4.320 0.000 0.000 0.258 166 K C -0.006 176.749 176.600 0.258 0.000 0.944 166 K CA -0.860 55.539 56.287 0.187 0.000 0.823 166 K CB 1.848 34.399 32.500 0.085 0.000 1.113 166 K HN 0.050 nan 8.250 nan 0.000 0.431 167 L N 4.327 125.635 121.223 0.142 0.000 2.314 167 L HA 0.342 4.682 4.340 0.000 0.000 0.275 167 L C -1.053 175.833 176.870 0.026 0.000 1.068 167 L CA -0.699 54.147 54.840 0.011 0.000 0.894 167 L CB 0.838 42.813 42.059 -0.140 0.000 1.275 167 L HN 0.358 nan 8.230 nan 0.000 0.432 168 V N 1.303 121.236 119.914 0.033 0.000 2.789 168 V HA 0.558 4.679 4.120 0.000 0.000 0.311 168 V C -0.067 176.046 176.094 0.031 0.000 1.073 168 V CA -0.574 61.748 62.300 0.035 0.000 0.921 168 V CB 2.227 34.069 31.823 0.032 0.000 1.009 168 V HN 0.575 nan 8.190 nan 0.000 0.426 169 T N 1.987 116.567 114.554 0.043 0.000 2.916 169 T HA 0.486 4.836 4.350 0.000 0.000 0.292 169 T C -1.329 173.367 174.700 -0.007 0.000 1.055 169 T CA -0.601 61.520 62.100 0.035 0.000 1.009 169 T CB 1.620 70.545 68.868 0.094 0.000 1.118 169 T HN 1.006 nan 8.240 nan 0.000 0.497 170 D N 1.439 121.823 120.400 -0.025 0.000 2.326 170 D HA 0.250 4.890 4.640 0.000 0.000 0.251 170 D C 0.864 177.095 176.300 -0.115 0.000 1.023 170 D CA -0.415 53.546 54.000 -0.065 0.000 0.966 170 D CB 1.107 41.877 40.800 -0.050 0.000 1.156 170 D HN 0.485 nan 8.370 nan 0.000 0.494 171 T N 0.047 114.505 114.554 -0.159 0.000 2.665 171 T HA -0.144 4.206 4.350 0.000 0.000 0.268 171 T C 1.427 176.014 174.700 -0.187 0.000 1.035 171 T CA 2.134 64.116 62.100 -0.196 0.000 1.151 171 T CB -0.628 68.111 68.868 -0.215 0.000 0.862 171 T HN 0.804 nan 8.240 nan 0.000 0.438 175 A N 0.362 123.110 122.820 -0.120 0.000 2.168 175 A HA 0.382 4.702 4.320 0.000 0.000 0.215 175 A C 1.741 179.120 177.584 -0.342 0.000 1.152 175 A CA 1.843 53.806 52.037 -0.124 0.000 0.716 175 A CB -0.627 18.331 19.000 -0.071 0.000 0.794 175 A HN 1.310 nan 8.150 nan 0.000 0.465 176 G N -0.971 107.574 108.800 -0.424 0.000 3.434 176 G HA2 0.243 4.203 3.960 0.000 0.000 0.258 176 G HA3 0.243 4.203 3.960 0.000 0.000 0.258 176 G C 1.089 175.981 174.900 -0.013 0.000 1.128 176 G CA 0.985 45.803 45.100 -0.470 0.000 0.792 176 G HN 0.549 nan 8.290 nan 0.000 0.539 177 T N -3.995 110.578 114.554 0.031 0.000 3.039 177 T HA 0.345 4.695 4.350 0.000 0.000 0.250 177 T C 1.922 176.649 174.700 0.044 0.000 1.052 177 T CA 1.210 63.358 62.100 0.080 0.000 1.125 177 T CB 0.159 69.098 68.868 0.118 0.000 0.908 177 T HN 1.158 nan 8.240 nan 0.000 0.473 178 G N 1.230 110.064 108.800 0.057 0.000 2.141 178 G HA2 -0.176 3.785 3.960 0.000 0.000 0.231 178 G HA3 -0.176 3.785 3.960 0.000 0.000 0.231 178 G C 0.590 175.484 174.900 -0.010 0.000 0.984 178 G CA 0.292 45.390 45.100 -0.002 0.000 0.660 178 G HN 0.605 nan 8.290 nan 0.000 0.525 179 I N -0.974 119.656 120.570 0.100 0.000 4.323 179 I HA 0.335 4.505 4.170 0.000 0.000 0.328 179 I C 0.930 177.249 176.117 0.336 0.000 1.310 179 I CA -0.335 61.063 61.300 0.163 0.000 1.186 179 I CB 0.369 38.420 38.000 0.085 0.000 1.130 179 I HN 0.136 nan 8.210 nan 0.000 0.411 180 L N 2.554 123.970 121.223 0.322 0.000 2.361 180 L HA 0.200 4.540 4.340 0.000 0.000 0.278 180 L C 0.269 177.197 176.870 0.096 0.000 1.113 180 L CA 0.300 55.243 54.840 0.172 0.000 0.849 180 L CB 0.099 42.166 42.059 0.013 0.000 1.155 180 L HN 0.094 nan 8.230 nan 0.000 0.452 181 N N 3.242 121.986 118.700 0.073 0.000 2.483 181 N HA 0.014 4.754 4.740 0.000 0.000 0.264 181 N C 0.863 176.401 175.510 0.047 0.000 1.197 181 N CA -0.301 52.780 53.050 0.053 0.000 0.927 181 N CB 0.687 39.203 38.487 0.048 0.000 1.065 181 N HN 0.620 nan 8.380 nan 0.000 0.461 182 L N 3.553 124.805 121.223 0.048 0.000 2.093 182 L HA -0.054 4.286 4.340 0.000 0.000 0.208 182 L C 2.177 179.098 176.870 0.085 0.000 1.085 182 L CA 1.620 56.508 54.840 0.081 0.000 0.755 182 L CB -0.855 41.211 42.059 0.011 0.000 0.904 182 L HN 0.702 nan 8.230 nan 0.000 0.435 183 K N -0.972 119.450 120.400 0.037 0.000 2.044 183 K HA -0.114 4.206 4.320 0.000 0.000 0.204 183 K C 1.973 178.599 176.600 0.044 0.000 1.049 183 K CA 1.675 57.981 56.287 0.032 0.000 0.945 183 K CB 0.063 32.569 32.500 0.011 0.000 0.724 183 K HN 0.447 nan 8.250 nan 0.000 0.440 184 T N -1.303 113.268 114.554 0.029 0.000 3.035 184 T HA 0.083 4.433 4.350 0.000 0.000 0.259 184 T C 1.161 175.854 174.700 -0.012 0.000 1.078 184 T CA 0.542 62.649 62.100 0.011 0.000 1.132 184 T CB -0.213 68.659 68.868 0.006 0.000 0.900 184 T HN 0.369 nan 8.240 nan 0.000 0.480 185 L N 1.603 122.817 121.223 -0.014 0.000 4.232 185 L HA -0.175 4.165 4.340 0.000 0.000 0.415 185 L C 0.352 177.115 176.870 -0.179 0.000 1.168 185 L CA 0.588 55.385 54.840 -0.072 0.000 0.966 185 L CB -2.970 39.053 42.059 -0.059 0.000 2.052 185 L HN 0.760 nan 8.230 nan 0.000 0.887 186 T N -5.234 109.222 114.554 -0.164 0.000 2.888 186 T HA 0.524 4.874 4.350 0.000 0.000 0.288 186 T C -0.258 174.335 174.700 -0.178 0.000 1.063 186 T CA -0.823 61.108 62.100 -0.281 0.000 1.010 186 T CB 1.048 69.825 68.868 -0.152 0.000 1.214 186 T HN 0.214 nan 8.240 nan 0.000 0.533 187 W N 1.348 122.654 121.300 0.010 0.000 2.343 187 W HA 0.144 4.804 4.660 -0.001 0.000 0.337 187 W C 0.922 177.450 176.519 0.016 0.000 1.320 187 W CA -0.417 56.935 57.345 0.012 0.000 1.290 187 W CB 0.250 29.719 29.460 0.015 0.000 1.206 187 W HN 0.609 nan 8.180 nan 0.000 0.565 188 D N 3.483 124.055 120.400 0.287 0.000 2.346 188 D HA -0.080 4.560 4.640 0.000 0.000 0.260 188 D C 1.036 177.424 176.300 0.148 0.000 1.252 188 D CA 0.081 54.180 54.000 0.165 0.000 0.895 188 D CB 1.221 42.096 40.800 0.125 0.000 1.097 188 D HN 0.456 nan 8.370 nan 0.000 0.489 189 Q N 3.584 123.457 119.800 0.122 0.000 2.084 189 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 189 Q C 1.671 177.719 176.000 0.080 0.000 0.978 189 Q CA 1.658 57.520 55.803 0.099 0.000 0.844 189 Q CB -0.015 28.771 28.738 0.080 0.000 0.898 189 Q HN 0.676 nan 8.270 nan 0.000 0.426 190 E N -0.662 119.585 120.200 0.077 0.000 2.097 190 E HA -0.197 4.153 4.350 0.000 0.000 0.196 190 E C 1.829 178.482 176.600 0.089 0.000 1.000 190 E CA 1.315 57.759 56.400 0.074 0.000 0.804 190 E CB -0.122 29.624 29.700 0.077 0.000 0.740 190 E HN 0.404 nan 8.360 nan 0.000 0.454 191 L N 0.268 121.554 121.223 0.104 0.000 2.109 191 L HA -0.153 4.187 4.340 0.000 0.000 0.207 191 L C 2.456 179.372 176.870 0.077 0.000 1.086 191 L CA 0.516 55.425 54.840 0.115 0.000 0.760 191 L CB -0.279 41.836 42.059 0.092 0.000 0.910 191 L HN 0.216 nan 8.230 nan 0.000 0.437 192 L N -0.296 120.964 121.223 0.061 0.000 2.042 192 L HA -0.255 4.085 4.340 0.000 0.000 0.210 192 L C 2.226 179.122 176.870 0.044 0.000 1.076 192 L CA 1.177 56.038 54.840 0.034 0.000 0.749 192 L CB -0.606 41.475 42.059 0.036 0.000 0.893 192 L HN 0.305 nan 8.230 nan 0.000 0.432 193 D N 0.153 120.581 120.400 0.047 0.000 2.117 193 D HA -0.133 4.507 4.640 0.000 0.000 0.198 193 D C 2.267 178.583 176.300 0.028 0.000 0.982 193 D CA 1.268 55.290 54.000 0.036 0.000 0.828 193 D CB -0.084 40.734 40.800 0.030 0.000 0.967 193 D HN 0.333 nan 8.370 nan 0.000 0.464 194 I N 0.279 120.865 120.570 0.026 0.000 2.315 194 I HA -0.202 3.969 4.170 0.000 0.000 0.248 194 I C 1.863 177.989 176.117 0.016 0.000 1.117 194 I CA 0.397 61.694 61.300 -0.004 0.000 1.404 194 I CB -0.051 37.935 38.000 -0.024 0.000 1.071 194 I HN -0.013 nan 8.210 nan 0.000 0.419 195 L N 0.704 121.957 121.223 0.050 0.000 2.275 195 L HA -0.079 4.261 4.340 0.000 0.000 0.215 195 L C 1.259 178.207 176.870 0.131 0.000 1.119 195 L CA 1.119 55.995 54.840 0.060 0.000 0.790 195 L CB -1.040 41.047 42.059 0.047 0.000 0.919 195 L HN 0.270 nan 8.230 nan 0.000 0.443 196 K N -0.875 119.591 120.400 0.111 0.000 3.230 196 K HA -0.187 4.133 4.320 0.000 0.000 0.285 196 K C -0.058 176.651 176.600 0.182 0.000 1.196 196 K CA 0.244 56.619 56.287 0.148 0.000 0.838 196 K CB -1.162 31.454 32.500 0.193 0.000 1.262 196 K HN 0.144 nan 8.250 nan 0.000 0.492 197 I N 0.957 121.605 120.570 0.131 0.000 2.577 197 I HA 0.296 4.466 4.170 0.000 0.000 0.305 197 I C 0.601 176.728 176.117 0.017 0.000 0.986 197 I CA -0.552 60.796 61.300 0.080 0.000 1.189 197 I CB 1.581 39.618 38.000 0.062 0.000 1.355 197 I HN -0.107 nan 8.210 nan 0.000 0.476 198 K N 3.340 123.732 120.400 -0.012 0.000 2.182 198 K HA 0.227 4.547 4.320 0.000 0.000 0.262 198 K C 0.723 177.295 176.600 -0.046 0.000 0.957 198 K CA -0.603 55.672 56.287 -0.019 0.000 0.842 198 K CB 1.955 34.444 32.500 -0.018 0.000 1.099 198 K HN 0.460 nan 8.250 nan 0.000 0.438 199 K N 1.655 122.050 120.400 -0.008 0.000 2.189 199 K HA -0.265 4.056 4.320 0.000 0.000 0.207 199 K C 0.525 177.142 176.600 0.028 0.000 1.046 199 K CA 1.988 58.298 56.287 0.038 0.000 0.928 199 K CB 0.281 32.862 32.500 0.135 0.000 0.720 199 K HN 0.410 nan 8.250 nan 0.000 0.458 200 E N 0.413 120.615 120.200 0.003 0.000 2.208 200 E HA -0.093 4.257 4.350 0.000 0.000 0.193 200 E C 1.299 177.869 176.600 -0.050 0.000 0.988 200 E CA 0.867 57.262 56.400 -0.008 0.000 0.828 200 E CB 0.176 29.866 29.700 -0.016 0.000 0.763 200 E HN 0.391 nan 8.360 nan 0.000 0.478 201 Q N -0.225 119.527 119.800 -0.080 0.000 2.373 201 Q HA 0.153 4.493 4.340 0.000 0.000 0.206 201 Q C -0.353 175.580 176.000 -0.112 0.000 0.942 201 Q CA 0.185 55.916 55.803 -0.120 0.000 0.953 201 Q CB 0.263 28.932 28.738 -0.114 0.000 1.022 201 Q HN 0.185 nan 8.270 nan 0.000 0.502 202 L N 0.494 121.658 121.223 -0.098 0.000 2.381 202 L HA 0.500 4.840 4.340 0.000 0.000 0.268 202 L C -2.341 174.577 176.870 0.080 0.000 0.997 202 L CA -2.667 52.117 54.840 -0.094 0.000 0.818 202 L CB 1.604 43.404 42.059 -0.432 0.000 1.310 202 L HN -0.174 nan 8.230 nan 0.000 0.416 203 P HA 0.005 nan 4.420 nan 0.000 0.267 203 P C -0.847 176.604 177.300 0.253 0.000 1.195 203 P CA 0.041 63.226 63.100 0.143 0.000 0.773 203 P CB 0.412 32.198 31.700 0.143 0.000 0.837 204 K N 1.686 122.172 120.400 0.143 0.000 2.219 204 K HA 0.319 4.639 4.320 0.000 0.000 0.258 204 K C 0.164 176.795 176.600 0.052 0.000 1.008 204 K CA -0.312 56.040 56.287 0.110 0.000 0.928 204 K CB 0.306 32.839 32.500 0.056 0.000 0.983 204 K HN 0.386 nan 8.250 nan 0.000 0.484 205 I N 1.615 122.154 120.570 -0.052 0.000 2.359 205 I HA 0.366 4.536 4.170 0.000 0.000 0.294 205 I C -0.079 175.980 176.117 -0.097 0.000 0.987 205 I CA -0.399 60.823 61.300 -0.130 0.000 1.225 205 I CB 1.723 39.527 38.000 -0.326 0.000 1.366 205 I HN 0.637 nan 8.210 nan 0.000 0.466 206 A N 5.371 128.145 122.820 -0.076 0.000 2.483 206 A HA 0.647 4.967 4.320 0.000 0.000 0.286 206 A C -0.969 176.571 177.584 -0.073 0.000 1.207 206 A CA -0.778 51.222 52.037 -0.061 0.000 0.764 206 A CB 1.146 20.130 19.000 -0.026 0.000 1.341 206 A HN 0.684 nan 8.150 nan 0.000 0.428 207 Q N -0.116 119.646 119.800 -0.063 0.000 2.421 207 Q HA 0.214 4.554 4.340 0.000 0.000 0.255 207 Q C -1.945 174.027 176.000 -0.048 0.000 1.013 207 Q CA -1.511 54.250 55.803 -0.070 0.000 0.895 207 Q CB 0.077 28.779 28.738 -0.059 0.000 1.271 207 Q HN 0.355 nan 8.270 nan 0.000 0.460 208 P HA -0.150 nan 4.420 nan 0.000 0.220 208 P C 0.942 178.252 177.300 0.017 0.000 1.148 208 P CA 1.371 64.466 63.100 -0.009 0.000 0.803 208 P CB 0.049 31.744 31.700 -0.010 0.000 0.782 209 T N -4.189 110.360 114.554 -0.008 0.000 3.148 209 T HA 0.033 4.383 4.350 0.000 0.000 0.253 209 T C 0.747 175.443 174.700 -0.006 0.000 1.134 209 T CA -0.182 61.909 62.100 -0.016 0.000 1.051 209 T CB -0.504 68.337 68.868 -0.045 0.000 0.959 209 T HN 0.020 nan 8.240 nan 0.000 0.525 210 K N 1.905 122.307 120.400 0.003 0.000 2.489 210 K HA 0.205 4.526 4.320 0.000 0.000 0.278 210 K C -0.600 176.023 176.600 0.038 0.000 1.000 210 K CA -0.249 56.045 56.287 0.012 0.000 1.012 210 K CB 0.389 32.897 32.500 0.013 0.000 0.903 210 K HN 0.012 nan 8.250 nan 0.000 0.485 211 V N 6.317 126.252 119.914 0.034 0.000 2.461 211 V HA 0.213 4.333 4.120 0.000 0.000 0.275 211 V C 0.000 176.159 176.094 0.108 0.000 1.047 211 V CA -0.488 61.850 62.300 0.065 0.000 0.955 211 V CB 0.877 32.711 31.823 0.019 0.000 0.988 211 V HN 0.606 nan 8.190 nan 0.000 0.471 212 I N 6.215 126.879 120.570 0.156 0.000 2.354 212 I HA 0.489 4.659 4.170 0.000 0.000 0.286 212 I C -0.618 175.650 176.117 0.252 0.000 1.007 212 I CA 0.213 61.611 61.300 0.163 0.000 1.167 212 I CB 0.985 39.054 38.000 0.115 0.000 1.320 212 I HN 0.490 nan 8.210 nan 0.000 0.458 213 F N 8.313 128.284 119.950 0.036 0.000 2.591 213 F HA 0.755 5.282 4.527 0.000 0.000 0.309 213 F C -2.574 173.241 175.800 0.026 0.000 1.098 213 F CA -1.668 56.353 58.000 0.035 0.000 0.937 213 F CB 2.012 41.029 39.000 0.029 0.000 1.250 213 F HN 0.243 nan 8.300 nan 0.000 0.447 214 P HA 0.548 nan 4.420 nan 0.000 0.288 214 P C -1.058 175.998 177.300 -0.407 0.000 1.297 214 P CA -0.615 61.924 63.100 -0.935 0.000 0.864 214 P CB 1.628 32.762 31.700 -0.945 0.000 1.237 215 I N 0.653 121.001 120.570 -0.370 0.000 2.416 215 I HA 0.113 4.284 4.170 0.000 0.000 0.288 215 I C 0.950 177.018 176.117 -0.082 0.000 1.051 215 I CA -0.482 60.749 61.300 -0.114 0.000 1.375 215 I CB 0.176 38.171 38.000 -0.009 0.000 1.407 215 I HN 0.117 nan 8.210 nan 0.000 0.516 216 K N 4.552 124.950 120.400 -0.004 0.000 2.550 216 K HA -0.037 4.284 4.320 0.000 0.000 0.280 216 K C 1.109 177.702 176.600 -0.013 0.000 0.987 216 K CA 0.147 56.427 56.287 -0.011 0.000 1.048 216 K CB 0.296 32.809 32.500 0.022 0.000 0.879 216 K HN 0.644 nan 8.250 nan 0.000 0.491 217 T N 1.710 116.224 114.554 -0.067 0.000 2.759 217 T HA -0.216 4.134 4.350 0.000 0.000 0.269 217 T C 1.664 176.310 174.700 -0.090 0.000 1.042 217 T CA 1.530 63.592 62.100 -0.063 0.000 1.140 217 T CB -0.104 68.725 68.868 -0.065 0.000 0.864 217 T HN 0.726 nan 8.240 nan 0.000 0.455 218 E N 0.149 120.236 120.200 -0.187 0.000 2.086 218 E HA -0.243 4.107 4.350 0.000 0.000 0.200 218 E C 1.677 178.087 176.600 -0.318 0.000 1.012 218 E CA 1.662 57.862 56.400 -0.333 0.000 0.812 218 E CB -0.201 29.150 29.700 -0.581 0.000 0.743 218 E HN 0.674 nan 8.360 nan 0.000 0.453 219 Y N -0.471 119.837 120.300 0.013 0.000 2.397 219 Y HA -0.014 4.536 4.550 0.000 0.000 0.292 219 Y C 2.317 178.241 175.900 0.039 0.000 1.115 219 Y CA 0.463 58.589 58.100 0.042 0.000 1.208 219 Y CB -0.261 38.252 38.460 0.089 0.000 1.046 219 Y HN -0.067 nan 8.280 nan 0.000 0.552 220 V N 0.770 120.772 119.914 0.147 0.000 2.324 220 V HA -0.362 3.758 4.120 0.000 0.000 0.250 220 V C 2.513 178.659 176.094 0.087 0.000 1.060 220 V CA 2.694 65.054 62.300 0.099 0.000 1.042 220 V CB -1.415 30.436 31.823 0.045 0.000 0.650 220 V HN 0.521 nan 8.190 nan 0.000 0.450 221 K N 0.053 120.484 120.400 0.052 0.000 1.991 221 K HA -0.131 4.189 4.320 0.000 0.000 0.207 221 K C 2.173 178.815 176.600 0.069 0.000 1.045 221 K CA 1.564 57.877 56.287 0.043 0.000 0.937 221 K CB -0.701 31.798 32.500 -0.002 0.000 0.720 221 K HN 0.478 nan 8.250 nan 0.000 0.438 222 K N 0.107 120.536 120.400 0.048 0.000 2.034 222 K HA -0.068 4.252 4.320 0.000 0.000 0.214 222 K C 2.040 178.714 176.600 0.124 0.000 1.051 222 K CA 1.832 58.144 56.287 0.041 0.000 0.931 222 K CB -0.390 32.154 32.500 0.073 0.000 0.715 222 K HN 0.367 nan 8.250 nan 0.000 0.446 223 L N -0.365 120.974 121.223 0.193 0.000 2.599 223 L HA 0.084 4.425 4.340 0.000 0.000 0.230 223 L C 0.986 178.018 176.870 0.269 0.000 1.141 223 L CA 0.411 55.396 54.840 0.241 0.000 0.877 223 L CB -0.367 41.797 42.059 0.175 0.000 1.009 223 L HN 0.436 nan 8.230 nan 0.000 0.447 224 G N 2.143 111.090 108.800 0.244 0.000 2.272 224 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 224 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 224 G C 0.150 175.101 174.900 0.085 0.000 1.067 224 G CA 0.729 45.931 45.100 0.169 0.000 0.902 224 G HN 0.521 nan 8.290 nan 0.000 0.500 225 I N -4.277 116.349 120.570 0.093 0.000 3.436 225 I HA 0.860 5.030 4.170 0.000 0.000 0.296 225 I C -0.374 175.788 176.117 0.076 0.000 1.143 225 I CA -1.423 59.924 61.300 0.077 0.000 1.009 225 I CB 1.497 39.551 38.000 0.090 0.000 1.301 225 I HN -0.129 nan 8.210 nan 0.000 0.503 226 D N 0.673 121.122 120.400 0.082 0.000 2.437 226 D HA 0.257 4.898 4.640 0.000 0.000 0.259 226 D C 0.999 177.354 176.300 0.091 0.000 1.118 226 D CA -0.354 53.696 54.000 0.083 0.000 1.017 226 D CB 1.600 42.455 40.800 0.091 0.000 1.120 226 D HN 0.647 nan 8.370 nan 0.000 0.541 227 S N -0.714 115.038 115.700 0.087 0.000 2.481 227 S HA -0.128 4.342 4.470 0.000 0.000 0.231 227 S C 0.619 175.334 174.600 0.192 0.000 0.996 227 S CA 0.443 58.687 58.200 0.074 0.000 0.942 227 S CB -0.260 62.975 63.200 0.059 0.000 0.768 227 S HN 0.505 nan 8.310 nan 0.000 0.520 228 D N 0.213 120.774 120.400 0.269 0.000 2.402 228 D HA 0.128 4.769 4.640 0.000 0.000 0.216 228 D C -0.334 176.192 176.300 0.375 0.000 1.128 228 D CA -0.226 54.037 54.000 0.438 0.000 0.833 228 D CB -0.648 40.278 40.800 0.210 0.000 0.971 228 D HN 0.038 nan 8.370 nan 0.000 0.503 229 T N 1.387 116.119 114.554 0.297 0.000 2.761 229 T HA 0.112 4.462 4.350 0.000 0.000 0.287 229 T C 0.246 175.144 174.700 0.331 0.000 0.931 229 T CA -0.093 62.145 62.100 0.231 0.000 1.164 229 T CB 0.334 69.295 68.868 0.155 0.000 0.876 229 T HN -0.044 nan 8.240 nan 0.000 0.534 230 K N 3.189 123.748 120.400 0.265 0.000 2.270 230 K HA 0.345 4.665 4.320 0.000 0.000 0.276 230 K C 0.163 176.902 176.600 0.232 0.000 1.023 230 K CA -0.402 56.057 56.287 0.288 0.000 0.955 230 K CB 0.590 33.160 32.500 0.117 0.000 0.975 230 K HN 0.429 nan 8.250 nan 0.000 0.471 231 I N 4.477 125.208 120.570 0.268 0.000 2.315 231 I HA 0.177 4.347 4.170 0.000 0.000 0.291 231 I C -0.206 176.053 176.117 0.237 0.000 1.006 231 I CA -0.599 60.873 61.300 0.285 0.000 1.265 231 I CB 0.808 38.984 38.000 0.292 0.000 1.387 231 I HN 0.410 nan 8.210 nan 0.000 0.475 232 I N 6.833 127.544 120.570 0.234 0.000 2.353 232 I HA 0.065 4.235 4.170 0.000 0.000 0.293 232 I C 1.117 177.404 176.117 0.284 0.000 0.992 232 I CA -0.578 60.830 61.300 0.179 0.000 1.268 232 I CB 1.157 39.209 38.000 0.087 0.000 1.387 232 I HN 0.473 nan 8.210 nan 0.000 0.478 233 L N 6.287 127.619 121.223 0.180 0.000 2.051 233 L HA -0.038 4.303 4.340 0.000 0.000 0.214 233 L C 1.259 178.253 176.870 0.206 0.000 1.076 233 L CA 2.125 57.056 54.840 0.152 0.000 0.758 233 L CB -0.761 41.341 42.059 0.072 0.000 0.890 233 L HN 1.024 nan 8.230 nan 0.000 0.433 234 G N -2.270 106.645 108.800 0.192 0.000 2.693 234 G HA2 0.213 4.174 3.960 0.000 0.000 0.226 234 G HA3 0.213 4.174 3.960 0.000 0.000 0.226 234 G C -0.303 174.680 174.900 0.138 0.000 1.354 234 G CA -0.133 45.089 45.100 0.204 0.000 0.873 234 G HN 1.298 nan 8.290 nan 0.000 0.562 235 A N -1.724 121.190 122.820 0.156 0.000 2.594 235 A HA 1.038 5.358 4.320 0.000 0.000 0.307 235 A C 0.392 178.050 177.584 0.124 0.000 1.203 235 A CA 0.954 53.058 52.037 0.111 0.000 0.644 235 A CB 0.435 19.520 19.000 0.142 0.000 1.349 235 A HN 2.632 nan 8.150 nan 0.000 0.510 236 S N -0.111 115.648 115.700 0.099 0.000 2.601 236 S HA 0.356 4.826 4.470 0.000 0.000 0.271 236 S C 0.565 175.231 174.600 0.110 0.000 1.305 236 S CA 0.481 58.718 58.200 0.061 0.000 1.022 236 S CB 0.960 64.146 63.200 -0.023 0.000 0.940 236 S HN 0.851 nan 8.310 nan 0.000 0.525 237 D N 2.156 122.598 120.400 0.070 0.000 2.182 237 D HA -0.057 4.583 4.640 0.000 0.000 0.201 237 D C 1.791 178.137 176.300 0.077 0.000 0.986 237 D CA 1.556 55.599 54.000 0.072 0.000 0.847 237 D CB -1.057 39.774 40.800 0.052 0.000 0.942 237 D HN 0.660 nan 8.370 nan 0.000 0.467 238 G N -0.689 108.164 108.800 0.088 0.000 2.404 238 G HA2 -0.283 3.678 3.960 0.000 0.000 0.215 238 G HA3 -0.283 3.678 3.960 0.000 0.000 0.215 238 G C 1.541 176.556 174.900 0.192 0.000 1.174 238 G CA 0.756 45.943 45.100 0.146 0.000 0.780 238 G HN 0.374 nan 8.290 nan 0.000 0.537 239 Y N 1.061 121.414 120.300 0.088 0.000 2.163 239 Y HA 0.086 4.636 4.550 0.001 0.000 0.288 239 Y C 2.509 178.447 175.900 0.064 0.000 1.136 239 Y CA 1.200 59.354 58.100 0.090 0.000 1.147 239 Y CB -0.240 38.259 38.460 0.065 0.000 0.987 239 Y HN 0.082 nan 8.280 nan 0.000 0.509 240 L N -0.967 120.265 121.223 0.014 0.000 2.141 240 L HA -0.183 4.157 4.340 0.000 0.000 0.209 240 L C 2.454 179.261 176.870 -0.105 0.000 1.094 240 L CA 1.341 56.132 54.840 -0.081 0.000 0.763 240 L CB -0.588 41.509 42.059 0.064 0.000 0.908 240 L HN 0.123 nan 8.230 nan 0.000 0.437 241 S N -0.959 114.717 115.700 -0.040 0.000 2.423 241 S HA -0.134 4.336 4.470 0.000 0.000 0.231 241 S C 1.966 176.526 174.600 -0.066 0.000 1.014 241 S CA 1.561 59.742 58.200 -0.031 0.000 0.965 241 S CB -0.121 63.085 63.200 0.010 0.000 0.785 241 S HN 0.456 nan 8.310 nan 0.000 0.495 242 T N 3.076 117.573 114.554 -0.096 0.000 2.770 242 T HA 0.060 4.411 4.350 0.000 0.000 0.258 242 T C 1.930 176.522 174.700 -0.180 0.000 1.039 242 T CA 1.274 63.312 62.100 -0.104 0.000 1.143 242 T CB -0.422 68.410 68.868 -0.060 0.000 0.866 242 T HN 0.645 nan 8.240 nan 0.000 0.428 243 I N 0.216 120.592 120.570 -0.323 0.000 2.614 243 I HA 0.114 4.284 4.170 0.000 0.000 0.258 243 I C 2.394 178.368 176.117 -0.238 0.000 1.189 243 I CA 1.307 62.419 61.300 -0.313 0.000 1.462 243 I CB -0.736 37.004 38.000 -0.432 0.000 1.092 243 I HN 0.201 nan 8.210 nan 0.000 0.442 244 G N 1.529 110.217 108.800 -0.187 0.000 2.598 244 G HA2 -0.039 3.921 3.960 0.000 0.000 0.215 244 G HA3 -0.039 3.921 3.960 0.000 0.000 0.215 244 G C 1.387 176.226 174.900 -0.102 0.000 1.131 244 G CA 0.869 45.891 45.100 -0.131 0.000 0.785 244 G HN 0.519 nan 8.290 nan 0.000 0.539 245 V N -2.775 117.075 119.914 -0.106 0.000 3.214 245 V HA 0.356 4.476 4.120 0.000 0.000 0.330 245 V C 0.789 176.815 176.094 -0.114 0.000 1.403 245 V CA 0.087 62.335 62.300 -0.087 0.000 1.143 245 V CB -0.529 31.255 31.823 -0.065 0.000 1.098 245 V HN 0.204 nan 8.190 nan 0.000 0.463 246 N N 0.792 119.399 118.700 -0.155 0.000 2.776 246 N HA -0.202 4.538 4.740 0.000 0.000 0.250 246 N C 0.211 175.582 175.510 -0.232 0.000 1.112 246 N CA 0.981 53.912 53.050 -0.199 0.000 0.733 246 N CB -1.310 37.063 38.487 -0.190 0.000 1.097 246 N HN 1.108 nan 8.380 nan 0.000 0.558 247 A N 0.888 123.610 122.820 -0.163 0.000 3.015 247 A HA 0.464 4.784 4.320 0.000 0.000 0.293 247 A C 1.599 179.133 177.584 -0.083 0.000 1.572 247 A CA -0.318 51.653 52.037 -0.110 0.000 1.274 247 A CB -0.876 18.108 19.000 -0.026 0.000 1.156 247 A HN 0.545 nan 8.150 nan 0.000 0.562 248 I N -2.152 118.349 120.570 -0.115 0.000 3.860 248 I HA 0.266 4.436 4.170 0.000 0.000 0.319 248 I C -0.101 176.061 176.117 0.075 0.000 1.279 248 I CA -0.150 61.136 61.300 -0.024 0.000 1.220 248 I CB -0.028 37.942 38.000 -0.049 0.000 1.027 248 I HN 0.400 nan 8.210 nan 0.000 0.428 249 D N -0.149 120.291 120.400 0.068 0.000 2.636 249 D HA 0.216 4.857 4.640 0.000 0.000 0.275 249 D C 0.797 177.169 176.300 0.121 0.000 1.130 249 D CA -0.093 53.968 54.000 0.101 0.000 1.031 249 D CB 0.988 41.847 40.800 0.098 0.000 1.451 249 D HN -0.043 nan 8.370 nan 0.000 0.505 250 S N -1.155 114.594 115.700 0.082 0.000 2.474 250 S HA -0.139 4.332 4.470 0.000 0.000 0.235 250 S C 0.683 175.314 174.600 0.051 0.000 0.997 250 S CA 0.711 58.943 58.200 0.054 0.000 0.949 250 S CB -0.427 62.787 63.200 0.024 0.000 0.766 250 S HN 0.435 nan 8.310 nan 0.000 0.517 251 D N 1.074 121.529 120.400 0.092 0.000 2.363 251 D HA 0.173 4.813 4.640 0.000 0.000 0.226 251 D C 0.083 176.246 176.300 -0.230 0.000 1.020 251 D CA 0.625 54.610 54.000 -0.025 0.000 0.892 251 D CB 0.030 40.825 40.800 -0.008 0.000 0.900 251 D HN 0.591 nan 8.370 nan 0.000 0.531 252 H N -1.842 117.224 119.070 -0.007 0.000 2.908 252 H HA 0.627 5.183 4.556 0.000 0.000 0.350 252 H C -0.165 175.151 175.328 -0.021 0.000 1.217 252 H CA -1.100 54.938 56.048 -0.017 0.000 1.168 252 H CB 1.639 31.386 29.762 -0.025 0.000 1.891 252 H HN 0.005 nan 8.280 nan 0.000 0.566 253 C N -0.670 118.689 119.300 0.098 0.000 3.318 253 C HA 0.946 5.406 4.460 0.000 0.000 0.322 253 C C -0.835 174.161 174.990 0.010 0.000 1.398 253 C CA -0.997 58.044 59.018 0.039 0.000 1.339 253 C CB 0.863 28.608 27.740 0.008 0.000 1.668 253 C HN 1.011 nan 8.230 nan 0.000 0.462 254 A N 0.990 123.807 122.820 -0.005 0.000 2.303 254 A HA 0.769 5.090 4.320 0.000 0.000 0.320 254 A C -1.105 176.457 177.584 -0.036 0.000 1.192 254 A CA -0.312 51.709 52.037 -0.025 0.000 0.821 254 A CB 0.900 19.890 19.000 -0.017 0.000 1.188 254 A HN 1.626 nan 8.150 nan 0.000 0.492 255 L N 2.808 123.988 121.223 -0.073 0.000 2.319 255 L HA 0.616 4.957 4.340 0.000 0.000 0.281 255 L C -0.627 176.205 176.870 -0.063 0.000 1.005 255 L CA -0.259 54.532 54.840 -0.081 0.000 0.828 255 L CB 1.235 43.183 42.059 -0.185 0.000 1.227 255 L HN 0.725 nan 8.230 nan 0.000 0.415 256 N N 3.675 122.360 118.700 -0.025 0.000 2.342 256 N HA 0.729 5.469 4.740 0.000 0.000 0.293 256 N C -1.855 173.658 175.510 0.006 0.000 1.026 256 N CA -0.463 52.579 53.050 -0.013 0.000 0.857 256 N CB 1.896 40.382 38.487 -0.001 0.000 1.256 256 N HN 0.332 nan 8.380 nan 0.000 0.484 257 V N 2.460 122.389 119.914 0.025 0.000 2.488 257 V HA 0.692 4.812 4.120 0.000 0.000 0.293 257 V C 0.710 176.854 176.094 0.083 0.000 1.027 257 V CA -0.538 61.796 62.300 0.058 0.000 0.862 257 V CB 0.872 32.775 31.823 0.134 0.000 1.008 257 V HN 0.841 nan 8.190 nan 0.000 0.428 258 G N 2.533 111.360 108.800 0.045 0.000 3.414 258 G HA2 0.290 4.250 3.960 0.000 0.000 0.189 258 G HA3 0.290 4.250 3.960 0.000 0.000 0.189 258 G C 0.998 175.913 174.900 0.026 0.000 1.329 258 G CA 0.781 45.913 45.100 0.054 0.000 0.851 258 G HN 0.451 nan 8.290 nan 0.000 0.671 259 T N 0.976 115.548 114.554 0.030 0.000 2.652 259 T HA -0.006 4.344 4.350 0.000 0.000 0.267 259 T C 1.639 176.333 174.700 -0.010 0.000 1.039 259 T CA 1.780 63.894 62.100 0.022 0.000 1.153 259 T CB -0.444 68.454 68.868 0.050 0.000 0.863 259 T HN 0.634 nan 8.240 nan 0.000 0.428 260 S N -0.530 115.174 115.700 0.005 0.000 2.786 260 S HA 0.803 5.274 4.470 0.000 0.000 0.307 260 S C 0.005 174.592 174.600 -0.023 0.000 1.121 260 S CA -0.496 57.696 58.200 -0.013 0.000 0.975 260 S CB 2.073 65.284 63.200 0.017 0.000 1.220 260 S HN 0.512 nan 8.310 nan 0.000 0.550 261 G N -1.066 107.716 108.800 -0.030 0.000 2.827 261 G HA2 0.836 4.796 3.960 0.000 0.000 0.296 261 G HA3 0.836 4.796 3.960 0.000 0.000 0.296 261 G C -1.457 173.436 174.900 -0.011 0.000 1.362 261 G CA -0.582 44.509 45.100 -0.015 0.000 0.809 261 G HN 1.549 nan 8.290 nan 0.000 0.522 262 A N -0.999 121.825 122.820 0.007 0.000 2.582 262 A HA 0.637 4.957 4.320 0.000 0.000 0.297 262 A C -1.964 175.633 177.584 0.022 0.000 1.059 262 A CA -0.375 51.675 52.037 0.023 0.000 0.705 262 A CB 1.548 20.582 19.000 0.056 0.000 1.279 262 A HN 1.533 nan 8.150 nan 0.000 0.404 263 I N 1.136 121.712 120.570 0.011 0.000 2.433 263 I HA 0.810 4.980 4.170 0.000 0.000 0.292 263 I C -0.247 175.849 176.117 -0.035 0.000 1.001 263 I CA -0.194 61.107 61.300 0.001 0.000 1.119 263 I CB 1.257 39.274 38.000 0.028 0.000 1.289 263 I HN 0.747 nan 8.210 nan 0.000 0.438 264 R N 3.887 124.379 120.500 -0.014 0.000 2.774 264 R HA 0.753 5.094 4.340 0.000 0.000 0.272 264 R C -1.204 175.096 176.300 -0.001 0.000 1.000 264 R CA -1.064 55.030 56.100 -0.010 0.000 0.906 264 R CB 2.190 32.552 30.300 0.104 0.000 1.227 264 R HN 0.552 nan 8.270 nan 0.000 0.468 265 T N 0.786 115.341 114.554 0.002 0.000 2.868 265 T HA 0.596 4.947 4.350 0.000 0.000 0.306 265 T C -1.453 173.293 174.700 0.076 0.000 1.224 265 T CA -0.567 61.548 62.100 0.026 0.000 1.012 265 T CB 1.301 70.161 68.868 -0.015 0.000 1.221 265 T HN 0.400 nan 8.240 nan 0.000 0.499 266 I N 3.374 124.006 120.570 0.102 0.000 2.433 266 I HA 0.628 4.798 4.170 0.000 0.000 0.292 266 I C -0.047 176.142 176.117 0.120 0.000 1.001 266 I CA -0.873 60.524 61.300 0.161 0.000 1.119 266 I CB 1.779 39.907 38.000 0.212 0.000 1.289 266 I HN 0.500 nan 8.210 nan 0.000 0.438 267 V N 1.358 121.358 119.914 0.143 0.000 3.155 267 V HA 0.524 4.645 4.120 0.000 0.000 0.313 267 V C 0.352 176.515 176.094 0.115 0.000 1.162 267 V CA -0.616 61.739 62.300 0.092 0.000 1.048 267 V CB 1.806 33.665 31.823 0.061 0.000 1.092 267 V HN 0.576 nan 8.190 nan 0.000 0.447 268 D N 0.680 121.108 120.400 0.047 0.000 2.104 268 D HA -0.053 4.587 4.640 0.000 0.000 0.194 268 D C 0.822 177.216 176.300 0.157 0.000 0.994 268 D CA 2.155 56.178 54.000 0.038 0.000 0.830 268 D CB 0.218 41.021 40.800 0.005 0.000 0.959 268 D HN 0.879 nan 8.370 nan 0.000 0.452 269 Q N -0.834 118.977 119.800 0.020 0.000 2.553 269 Q HA 0.530 4.870 4.340 0.000 0.000 0.293 269 Q C -2.984 172.559 176.000 -0.761 0.000 1.038 269 Q CA -2.006 53.607 55.803 -0.317 0.000 0.777 269 Q CB 1.448 30.083 28.738 -0.171 0.000 1.487 269 Q HN -0.238 nan 8.270 nan 0.000 0.426 270 P HA 0.038 nan 4.420 nan 0.000 0.269 270 P C -1.213 175.915 177.300 -0.287 0.000 1.217 270 P CA 0.110 62.766 63.100 -0.741 0.000 0.783 270 P CB 0.316 31.720 31.700 -0.494 0.000 0.898 271 K N 2.293 122.629 120.400 -0.107 0.000 2.670 271 K HA 0.354 4.674 4.320 0.000 0.000 0.274 271 K C -0.983 175.708 176.600 0.151 0.000 1.068 271 K CA -0.446 55.854 56.287 0.022 0.000 0.967 271 K CB 0.296 32.826 32.500 0.050 0.000 1.297 271 K HN 0.451 nan 8.250 nan 0.000 0.477 272 I N -0.981 119.621 120.570 0.052 0.000 2.822 272 I HA 0.613 4.783 4.170 0.000 0.000 0.312 272 I C -0.668 175.456 176.117 0.011 0.000 1.011 272 I CA -0.862 60.425 61.300 -0.021 0.000 1.105 272 I CB 1.760 39.614 38.000 -0.245 0.000 1.291 272 I HN 0.482 nan 8.210 nan 0.000 0.474 273 D N 3.108 123.419 120.400 -0.148 0.000 2.280 273 D HA 0.408 5.048 4.640 0.000 0.000 0.236 273 D C -1.842 174.429 176.300 -0.048 0.000 1.082 273 D CA -2.116 51.757 54.000 -0.213 0.000 0.834 273 D CB 1.873 42.252 40.800 -0.702 0.000 1.100 273 D HN 0.253 nan 8.370 nan 0.000 0.486 274 P HA -0.190 nan 4.420 nan 0.000 0.219 274 P C 0.836 178.096 177.300 -0.067 0.000 1.153 274 P CA 0.990 64.084 63.100 -0.010 0.000 0.865 274 P CB 0.267 31.966 31.700 -0.002 0.000 0.788 275 S N -2.457 113.172 115.700 -0.117 0.000 2.556 275 S HA 0.378 4.849 4.470 0.000 0.000 0.216 275 S C 0.896 175.295 174.600 -0.336 0.000 0.970 275 S CA 0.306 58.410 58.200 -0.160 0.000 0.912 275 S CB -0.826 62.323 63.200 -0.085 0.000 0.790 275 S HN 0.191 nan 8.310 nan 0.000 0.504 276 A N 1.003 123.504 122.820 -0.532 0.000 2.822 276 A HA -0.175 4.145 4.320 0.000 0.000 0.287 276 A C 1.364 178.474 177.584 -0.790 0.000 1.479 276 A CA 0.988 52.337 52.037 -1.147 0.000 0.779 276 A CB -2.631 15.418 19.000 -1.585 0.000 1.022 276 A HN 1.077 nan 8.150 nan 0.000 0.532 277 S N -1.591 113.878 115.700 -0.386 0.000 2.593 277 S HA 0.429 4.899 4.470 0.000 0.000 0.217 277 S C 0.295 175.120 174.600 0.376 0.000 0.966 277 S CA 0.749 59.002 58.200 0.087 0.000 0.914 277 S CB -0.372 62.929 63.200 0.169 0.000 0.776 277 S HN 1.895 nan 8.310 nan 0.000 0.523 278 Y N -0.316 120.048 120.300 0.107 0.000 2.562 278 Y HA 0.750 5.300 4.550 0.000 0.000 0.345 278 Y C -0.601 175.339 175.900 0.068 0.000 1.045 278 Y CA -3.182 54.957 58.100 0.065 0.000 1.028 278 Y CB 0.172 38.588 38.460 -0.074 0.000 1.297 278 Y HN 0.023 nan 8.280 nan 0.000 0.463 279 F N 0.476 120.584 119.950 0.264 0.000 2.380 279 F HA 0.604 5.132 4.527 0.001 0.000 0.325 279 F C -0.315 175.491 175.800 0.009 0.000 1.136 279 F CA -2.114 55.878 58.000 -0.013 0.000 1.171 279 F CB 0.770 39.452 39.000 -0.530 0.000 1.230 279 F HN 0.778 nan 8.300 nan 0.000 0.554 280 C N 4.922 124.413 119.300 0.319 0.000 2.437 280 C HA 0.545 5.006 4.460 0.000 0.000 0.307 280 C C -1.497 173.724 174.990 0.384 0.000 1.093 280 C CA -0.689 58.523 59.018 0.323 0.000 1.463 280 C CB -1.778 26.082 27.740 0.200 0.000 1.926 280 C HN 0.645 nan 8.230 nan 0.000 0.420 281 Y N 5.303 125.853 120.300 0.418 0.000 2.385 281 Y HA 0.416 4.966 4.550 0.001 0.000 0.341 281 Y C -1.987 174.015 175.900 0.170 0.000 0.965 281 Y CA -3.238 54.972 58.100 0.184 0.000 1.180 281 Y CB 0.323 38.775 38.460 -0.013 0.000 1.139 281 Y HN 0.515 nan 8.280 nan 0.000 0.502 282 P HA 0.108 nan 4.420 nan 0.000 0.268 282 P C -0.006 177.193 177.300 -0.168 0.000 1.205 282 P CA 0.393 63.484 63.100 -0.014 0.000 0.771 282 P CB 1.341 33.044 31.700 0.005 0.000 0.858 283 A N 3.083 125.707 122.820 -0.326 0.000 1.944 283 A HA 0.191 4.511 4.320 0.000 0.000 0.207 283 A C 0.410 177.775 177.584 -0.366 0.000 1.265 283 A CA 1.408 53.184 52.037 -0.435 0.000 0.712 283 A CB -0.437 18.211 19.000 -0.587 0.000 0.915 283 A HN 0.643 nan 8.150 nan 0.000 0.470 284 D N -3.662 116.527 120.400 -0.350 0.000 3.057 284 D HA 0.305 4.945 4.640 0.000 0.000 0.328 284 D C 0.211 176.330 176.300 -0.302 0.000 1.317 284 D CA -0.668 53.181 54.000 -0.251 0.000 0.973 284 D CB 0.286 40.997 40.800 -0.148 0.000 1.424 284 D HN -0.258 nan 8.370 nan 0.000 0.569 285 K N -0.793 119.550 120.400 -0.095 0.000 2.283 285 K HA 0.013 4.333 4.320 0.000 0.000 0.202 285 K C 1.318 178.011 176.600 0.154 0.000 1.048 285 K CA 1.690 58.001 56.287 0.040 0.000 0.948 285 K CB -0.436 32.107 32.500 0.071 0.000 0.742 285 K HN 0.714 nan 8.250 nan 0.000 0.458 286 T N -2.872 111.755 114.554 0.121 0.000 3.132 286 T HA 0.167 4.517 4.350 0.000 0.000 0.274 286 T C -0.319 174.345 174.700 -0.060 0.000 1.011 286 T CA -0.523 61.664 62.100 0.145 0.000 0.899 286 T CB -0.123 68.814 68.868 0.114 0.000 1.089 286 T HN -0.008 nan 8.240 nan 0.000 0.543 287 H N 0.353 119.332 119.070 -0.152 0.000 3.108 287 H HA 0.507 5.063 4.556 0.000 0.000 0.329 287 H C -1.773 173.349 175.328 -0.342 0.000 0.978 287 H CA -0.750 55.248 56.048 -0.085 0.000 1.413 287 H CB 0.603 30.357 29.762 -0.014 0.000 1.670 287 H HN 0.219 nan 8.280 nan 0.000 0.512 288 Y N 1.867 122.268 120.300 0.168 0.000 2.376 288 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 288 Y C -0.470 175.556 175.900 0.211 0.000 0.965 288 Y CA -1.109 57.093 58.100 0.171 0.000 1.078 288 Y CB 1.469 40.000 38.460 0.119 0.000 1.193 288 Y HN 0.457 nan 8.280 nan 0.000 0.452 289 L N 5.262 126.722 121.223 0.395 0.000 2.325 289 L HA 0.416 4.757 4.340 0.000 0.000 0.284 289 L C -1.020 176.100 176.870 0.417 0.000 1.089 289 L CA 0.021 55.113 54.840 0.420 0.000 0.836 289 L CB -0.256 42.116 42.059 0.522 0.000 1.184 289 L HN 0.530 nan 8.230 nan 0.000 0.444 290 L N 5.200 126.531 121.223 0.179 0.000 2.334 290 L HA 0.942 5.282 4.340 0.000 0.000 0.275 290 L C 0.554 177.177 176.870 -0.411 0.000 1.036 290 L CA -0.487 54.295 54.840 -0.096 0.000 0.807 290 L CB 1.454 43.364 42.059 -0.249 0.000 1.231 290 L HN 0.758 nan 8.230 nan 0.000 0.438 291 G N 0.459 108.600 108.800 -1.098 0.000 2.451 291 G HA2 0.549 4.509 3.960 0.000 0.000 0.292 291 G HA3 0.549 4.509 3.960 0.000 0.000 0.292 291 G C -1.628 172.680 174.900 -0.987 0.000 1.427 291 G CA -0.258 44.202 45.100 -1.067 0.000 0.792 291 G HN 0.791 nan 8.290 nan 0.000 0.498 292 G N 0.367 108.946 108.800 -0.367 0.000 2.723 292 G HA2 0.710 4.670 3.960 0.000 0.000 0.295 292 G HA3 0.710 4.670 3.960 0.000 0.000 0.295 292 G C -3.120 171.775 174.900 -0.008 0.000 1.464 292 G CA -1.313 43.738 45.100 -0.081 0.000 1.012 292 G HN 0.450 nan 8.290 nan 0.000 0.522 293 P HA 0.377 nan 4.420 nan 0.000 0.281 293 P C -0.449 176.755 177.300 -0.161 0.000 1.252 293 P CA -0.490 62.609 63.100 -0.001 0.000 0.778 293 P CB 1.883 33.597 31.700 0.024 0.000 0.895 294 V N 4.608 124.453 119.914 -0.115 0.000 2.376 294 V HA 0.162 4.283 4.120 0.000 0.000 0.287 294 V C 1.080 177.123 176.094 -0.085 0.000 1.015 294 V CA -0.458 61.767 62.300 -0.126 0.000 0.834 294 V CB 1.126 32.909 31.823 -0.067 0.000 1.001 294 V HN 0.422 nan 8.190 nan 0.000 0.428 295 N N 2.783 121.431 118.700 -0.088 0.000 2.223 295 N HA -0.081 4.660 4.740 0.000 0.000 0.185 295 N C 0.703 176.197 175.510 -0.026 0.000 1.016 295 N CA 1.074 54.109 53.050 -0.026 0.000 0.863 295 N CB -0.029 38.451 38.487 -0.012 0.000 0.983 295 N HN 0.553 nan 8.380 nan 0.000 0.429 296 N N 1.076 119.753 118.700 -0.038 0.000 3.322 296 N HA 0.178 4.919 4.740 0.000 0.000 0.290 296 N C 0.665 176.124 175.510 -0.084 0.000 1.297 296 N CA -0.035 52.991 53.050 -0.039 0.000 1.167 296 N CB 0.690 39.170 38.487 -0.011 0.000 1.434 296 N HN 0.187 nan 8.380 nan 0.000 0.526 297 G N 0.051 108.775 108.800 -0.128 0.000 3.329 297 G HA2 0.231 4.191 3.960 0.000 0.000 0.180 297 G HA3 0.231 4.191 3.960 0.000 0.000 0.180 297 G C 1.155 175.802 174.900 -0.421 0.000 1.640 297 G CA 0.159 45.087 45.100 -0.286 0.000 1.018 297 G HN 0.296 nan 8.290 nan 0.000 0.581 298 G N -0.111 108.441 108.800 -0.415 0.000 2.498 298 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 298 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 298 G C 1.662 176.575 174.900 0.021 0.000 1.119 298 G CA 0.753 45.712 45.100 -0.234 0.000 0.766 298 G HN 0.445 nan 8.290 nan 0.000 0.552 299 I N 0.352 120.924 120.570 0.003 0.000 2.264 299 I HA -0.177 3.993 4.170 0.000 0.000 0.248 299 I C 2.430 178.610 176.117 0.106 0.000 1.111 299 I CA 1.003 62.340 61.300 0.063 0.000 1.382 299 I CB 0.129 38.154 38.000 0.041 0.000 1.060 299 I HN 0.084 nan 8.210 nan 0.000 0.418 300 V N 0.535 120.493 119.914 0.073 0.000 2.488 300 V HA -0.250 3.870 4.120 0.000 0.000 0.246 300 V C 2.150 178.373 176.094 0.215 0.000 1.046 300 V CA 1.802 64.191 62.300 0.149 0.000 1.053 300 V CB -0.758 31.131 31.823 0.110 0.000 0.679 300 V HN 0.541 nan 8.190 nan 0.000 0.458 301 F N 1.749 121.682 119.950 -0.029 0.000 2.134 301 F HA -0.190 4.337 4.527 0.000 0.000 0.299 301 F C 2.333 178.051 175.800 -0.137 0.000 1.097 301 F CA 1.905 59.854 58.000 -0.084 0.000 1.264 301 F CB -0.244 38.770 39.000 0.022 0.000 1.001 301 F HN 0.162 nan 8.300 nan 0.000 0.479 302 N N -0.244 118.489 118.700 0.054 0.000 2.188 302 N HA -0.227 4.513 4.740 0.000 0.000 0.184 302 N C 1.635 177.111 175.510 -0.056 0.000 1.018 302 N CA 1.466 54.489 53.050 -0.045 0.000 0.858 302 N CB -0.905 37.645 38.487 0.105 0.000 0.989 302 N HN 0.588 nan 8.380 nan 0.000 0.426 303 W N 2.294 123.540 121.300 -0.091 0.000 2.333 303 W HA -0.163 4.497 4.660 0.001 0.000 0.316 303 W C 2.403 178.880 176.519 -0.070 0.000 1.215 303 W CA 2.487 59.804 57.345 -0.046 0.000 1.278 303 W CB -0.541 28.920 29.460 0.002 0.000 1.154 303 W HN 0.053 nan 8.180 nan 0.000 0.486 304 A N 0.856 123.617 122.820 -0.097 0.000 1.883 304 A HA -0.254 4.066 4.320 0.000 0.000 0.217 304 A C 2.137 179.543 177.584 -0.297 0.000 1.186 304 A CA 2.154 54.002 52.037 -0.316 0.000 0.624 304 A CB -1.240 17.709 19.000 -0.085 0.000 0.822 304 A HN 0.458 nan 8.150 nan 0.000 0.444 305 R N -0.795 119.332 120.500 -0.623 0.000 2.140 305 R HA -0.281 4.060 4.340 0.000 0.000 0.250 305 R C 2.389 178.673 176.300 -0.026 0.000 1.150 305 R CA 2.388 58.250 56.100 -0.396 0.000 0.966 305 R CB -0.253 29.689 30.300 -0.596 0.000 0.869 305 R HN 0.755 nan 8.270 nan 0.000 0.445 306 Q N -1.304 118.389 119.800 -0.179 0.000 2.200 306 Q HA -0.066 4.274 4.340 0.000 0.000 0.197 306 Q C 1.979 177.864 176.000 -0.192 0.000 0.953 306 Q CA 1.455 57.179 55.803 -0.132 0.000 0.851 306 Q CB 0.304 28.962 28.738 -0.134 0.000 0.938 306 Q HN 0.457 nan 8.270 nan 0.000 0.488 307 T N -0.871 113.419 114.554 -0.439 0.000 2.942 307 T HA -0.052 4.298 4.350 0.000 0.000 0.265 307 T C 1.713 176.203 174.700 -0.350 0.000 1.062 307 T CA 0.511 62.340 62.100 -0.451 0.000 1.139 307 T CB -0.012 68.399 68.868 -0.762 0.000 0.883 307 T HN 0.162 nan 8.240 nan 0.000 0.468 308 L N -0.826 120.189 121.223 -0.346 0.000 2.179 308 L HA 0.385 4.725 4.340 0.000 0.000 0.208 308 L C 1.201 177.779 176.870 -0.486 0.000 1.096 308 L CA 1.324 55.956 54.840 -0.346 0.000 0.779 308 L CB -0.439 41.490 42.059 -0.217 0.000 0.922 308 L HN 0.323 nan 8.230 nan 0.000 0.443 309 F N -1.434 118.461 119.950 -0.092 0.000 2.126 309 F HA 0.309 4.836 4.527 0.000 0.000 0.203 309 F C 0.336 176.092 175.800 -0.074 0.000 1.230 309 F CA -0.224 57.736 58.000 -0.066 0.000 1.271 309 F CB -0.347 38.639 39.000 -0.024 0.000 1.758 309 F HN -0.010 nan 8.300 nan 0.000 0.304 310 D N -1.530 118.981 120.400 0.184 0.000 2.768 310 D HA 0.427 5.067 4.640 0.000 0.000 0.327 310 D C 0.077 176.397 176.300 0.034 0.000 1.302 310 D CA -0.263 53.772 54.000 0.058 0.000 0.897 310 D CB 0.681 41.507 40.800 0.045 0.000 1.420 310 D HN 0.347 nan 8.370 nan 0.000 0.494 311 A N -0.705 122.121 122.820 0.010 0.000 2.172 311 A HA -0.022 4.299 4.320 0.000 0.000 0.216 311 A C 0.832 178.417 177.584 0.003 0.000 1.154 311 A CA 1.168 53.206 52.037 0.001 0.000 0.701 311 A CB -0.557 18.444 19.000 0.002 0.000 0.789 311 A HN 0.483 nan 8.150 nan 0.000 0.465 312 D N -0.437 119.967 120.400 0.007 0.000 2.342 312 D HA 0.112 4.752 4.640 0.000 0.000 0.221 312 D C 0.101 176.393 176.300 -0.014 0.000 1.101 312 D CA 0.134 54.134 54.000 0.000 0.000 0.837 312 D CB 0.159 40.960 40.800 0.003 0.000 0.938 312 D HN 0.478 nan 8.370 nan 0.000 0.508 313 E N 1.692 121.880 120.200 -0.020 0.000 2.129 313 E HA 0.085 4.435 4.350 0.000 0.000 0.283 313 E C -0.029 176.534 176.600 -0.062 0.000 1.080 313 E CA -0.332 56.022 56.400 -0.077 0.000 0.867 313 E CB 0.364 30.006 29.700 -0.097 0.000 1.056 313 E HN 0.018 nan 8.360 nan 0.000 0.404 314 T N 2.647 117.169 114.554 -0.052 0.000 2.898 314 T HA 0.177 4.527 4.350 0.000 0.000 0.301 314 T C -1.665 173.062 174.700 0.044 0.000 1.049 314 T CA -1.398 60.700 62.100 -0.002 0.000 1.095 314 T CB 1.099 69.966 68.868 -0.001 0.000 0.976 314 T HN 0.255 nan 8.240 nan 0.000 0.539 315 P HA -0.120 nan 4.420 nan 0.000 0.216 315 P C 1.716 179.185 177.300 0.283 0.000 1.150 315 P CA 0.906 64.202 63.100 0.327 0.000 0.837 315 P CB 0.074 31.965 31.700 0.320 0.000 0.786 316 Q N 0.006 119.881 119.800 0.125 0.000 2.079 316 Q HA -0.165 4.176 4.340 0.000 0.000 0.200 316 Q C 1.688 177.703 176.000 0.024 0.000 0.974 316 Q CA 1.721 57.564 55.803 0.067 0.000 0.840 316 Q CB -1.110 27.640 28.738 0.021 0.000 0.898 316 Q HN 0.141 nan 8.270 nan 0.000 0.430 317 D N -0.564 119.823 120.400 -0.021 0.000 2.116 317 D HA -0.184 4.456 4.640 0.000 0.000 0.193 317 D C 1.562 177.750 176.300 -0.187 0.000 0.998 317 D CA 1.130 55.055 54.000 -0.125 0.000 0.836 317 D CB -0.427 40.259 40.800 -0.190 0.000 0.951 317 D HN 0.290 nan 8.370 nan 0.000 0.449 318 F N 1.280 121.056 119.950 -0.289 0.000 2.075 318 F HA -0.138 4.389 4.527 0.001 0.000 0.297 318 F C 2.293 178.059 175.800 -0.056 0.000 1.113 318 F CA 1.124 58.954 58.000 -0.284 0.000 1.218 318 F CB -0.338 38.528 39.000 -0.222 0.000 0.984 318 F HN -0.113 nan 8.300 nan 0.000 0.472 319 L N -0.171 121.242 121.223 0.318 0.000 2.012 319 L HA -0.275 4.066 4.340 0.000 0.000 0.210 319 L C 2.252 179.008 176.870 -0.191 0.000 1.073 319 L CA 1.614 56.524 54.840 0.117 0.000 0.748 319 L CB -0.976 41.145 42.059 0.103 0.000 0.891 319 L HN 0.119 nan 8.230 nan 0.000 0.431 320 D N -0.152 120.160 120.400 -0.146 0.000 2.092 320 D HA -0.166 4.475 4.640 0.000 0.000 0.193 320 D C 2.322 178.506 176.300 -0.194 0.000 0.994 320 D CA 1.325 55.219 54.000 -0.177 0.000 0.828 320 D CB -0.364 40.364 40.800 -0.120 0.000 0.963 320 D HN 0.097 nan 8.370 nan 0.000 0.450 321 V N 1.641 121.438 119.914 -0.196 0.000 2.255 321 V HA -0.273 3.847 4.120 0.000 0.000 0.247 321 V C 2.604 178.594 176.094 -0.173 0.000 1.051 321 V CA 1.949 64.151 62.300 -0.163 0.000 1.018 321 V CB -0.981 30.761 31.823 -0.135 0.000 0.641 321 V HN 0.203 nan 8.190 nan 0.000 0.445 322 A N -0.769 121.907 122.820 -0.241 0.000 1.927 322 A HA -0.358 3.962 4.320 0.000 0.000 0.220 322 A C 2.151 179.640 177.584 -0.159 0.000 1.185 322 A CA 2.357 54.302 52.037 -0.153 0.000 0.639 322 A CB -0.602 18.380 19.000 -0.031 0.000 0.820 322 A HN 0.678 nan 8.150 nan 0.000 0.451 323 Q N -0.915 118.678 119.800 -0.345 0.000 2.291 323 Q HA -0.109 4.231 4.340 0.000 0.000 0.205 323 Q C 2.044 177.968 176.000 -0.126 0.000 0.970 323 Q CA 1.570 57.166 55.803 -0.346 0.000 0.876 323 Q CB -0.392 28.044 28.738 -0.504 0.000 0.935 323 Q HN 0.923 nan 8.270 nan 0.000 0.455 324 T N -2.215 112.277 114.554 -0.102 0.000 3.113 324 T HA 0.218 4.569 4.350 0.000 0.000 0.263 324 T C 0.649 175.339 174.700 -0.018 0.000 1.143 324 T CA 0.267 62.335 62.100 -0.052 0.000 1.090 324 T CB 0.076 68.913 68.868 -0.050 0.000 0.922 324 T HN 0.176 nan 8.240 nan 0.000 0.521 325 A N 2.723 125.544 122.820 0.000 0.000 2.295 325 A HA 0.710 5.030 4.320 0.000 0.000 0.318 325 A C -2.390 175.235 177.584 0.068 0.000 1.134 325 A CA -2.180 49.880 52.037 0.038 0.000 0.827 325 A CB 0.646 19.686 19.000 0.066 0.000 1.136 325 A HN 0.279 nan 8.150 nan 0.000 0.493 326 P HA 0.298 nan 4.420 nan 0.000 0.274 326 P C -0.238 177.123 177.300 0.102 0.000 1.237 326 P CA -0.027 63.113 63.100 0.067 0.000 0.793 326 P CB 0.654 32.377 31.700 0.039 0.000 0.977 327 A N 1.287 124.158 122.820 0.085 0.000 2.522 327 A HA 0.425 4.746 4.320 0.000 0.000 0.256 327 A C 1.428 178.968 177.584 -0.073 0.000 1.086 327 A CA 0.838 52.913 52.037 0.065 0.000 0.763 327 A CB -1.564 17.427 19.000 -0.016 0.000 1.024 327 A HN 0.885 nan 8.150 nan 0.000 0.502 328 G N 1.144 109.972 108.800 0.045 0.000 2.218 328 G HA2 -0.084 3.877 3.960 0.000 0.000 0.216 328 G HA3 -0.084 3.877 3.960 0.000 0.000 0.216 328 G C 0.572 175.610 174.900 0.231 0.000 0.994 328 G CA 0.219 45.383 45.100 0.106 0.000 0.637 328 G HN 2.006 nan 8.290 nan 0.000 0.505 329 S N -0.265 115.568 115.700 0.222 0.000 3.631 329 S HA -0.261 4.210 4.470 0.000 0.000 0.366 329 S C 1.064 175.843 174.600 0.298 0.000 0.993 329 S CA 1.639 59.993 58.200 0.256 0.000 1.167 329 S CB -1.150 62.233 63.200 0.305 0.000 0.909 329 S HN 1.676 nan 8.310 nan 0.000 0.478 330 R N -0.124 120.496 120.500 0.200 0.000 3.301 330 R HA -0.259 4.081 4.340 0.000 0.000 0.249 330 R C 0.255 176.756 176.300 0.334 0.000 0.964 330 R CA 0.618 56.827 56.100 0.183 0.000 0.653 330 R CB -1.983 28.323 30.300 0.010 0.000 1.043 330 R HN 0.622 nan 8.270 nan 0.000 0.454 331 N N -1.850 117.005 118.700 0.257 0.000 2.850 331 N HA -0.182 4.558 4.740 0.000 0.000 0.249 331 N C -0.454 175.181 175.510 0.209 0.000 1.060 331 N CA 1.372 54.557 53.050 0.226 0.000 0.825 331 N CB -0.563 38.031 38.487 0.178 0.000 1.132 331 N HN 0.347 nan 8.380 nan 0.000 0.564 332 L N 1.419 122.768 121.223 0.210 0.000 2.360 332 L HA 0.359 4.699 4.340 0.000 0.000 0.276 332 L C -0.002 177.009 176.870 0.236 0.000 1.121 332 L CA -0.006 54.872 54.840 0.064 0.000 0.845 332 L CB 0.330 42.366 42.059 -0.039 0.000 1.143 332 L HN 0.030 nan 8.230 nan 0.000 0.452 333 I N 6.112 126.806 120.570 0.206 0.000 2.377 333 I HA 0.258 4.428 4.170 0.000 0.000 0.293 333 I C -0.629 175.643 176.117 0.258 0.000 0.987 333 I CA -0.330 61.115 61.300 0.243 0.000 1.185 333 I CB 1.048 39.096 38.000 0.080 0.000 1.341 333 I HN 0.553 nan 8.210 nan 0.000 0.455 334 F N 7.372 127.391 119.950 0.115 0.000 2.434 334 F HA 0.493 5.021 4.527 0.000 0.000 0.355 334 F C -0.855 174.863 175.800 -0.137 0.000 1.115 334 F CA -0.679 57.245 58.000 -0.127 0.000 1.010 334 F CB 0.901 39.784 39.000 -0.195 0.000 1.234 334 F HN 0.221 nan 8.300 nan 0.000 0.439 335 L N 8.701 129.403 121.223 -0.867 0.000 2.315 335 L HA 0.312 4.652 4.340 0.000 0.000 0.283 335 L C -1.722 174.233 176.870 -1.524 0.000 1.089 335 L CA -1.534 52.653 54.840 -1.087 0.000 0.833 335 L CB 0.725 42.212 42.059 -0.953 0.000 1.170 335 L HN 0.491 nan 8.230 nan 0.000 0.442 336 P HA 0.001 nan 4.420 nan 0.000 0.256 336 P C -0.210 176.805 177.300 -0.474 0.000 1.384 336 P CA 0.065 62.742 63.100 -0.704 0.000 0.879 336 P CB -0.047 31.592 31.700 -0.103 0.000 1.403 337 Y N -0.297 119.740 120.300 -0.438 0.000 3.127 337 Y HA 0.064 4.614 4.550 0.001 0.000 0.387 337 Y C 1.719 177.371 175.900 -0.414 0.000 1.029 337 Y CA -0.765 57.100 58.100 -0.393 0.000 1.905 337 Y CB -1.614 36.561 38.460 -0.475 0.000 2.007 337 Y HN -0.115 nan 8.280 nan 0.000 0.435 338 L N 0.381 121.442 121.223 -0.271 0.000 2.013 338 L HA -0.137 4.203 4.340 0.000 0.000 0.212 338 L C 2.217 178.938 176.870 -0.248 0.000 1.073 338 L CA 2.064 56.702 54.840 -0.336 0.000 0.753 338 L CB -0.684 41.136 42.059 -0.397 0.000 0.890 338 L HN 0.485 nan 8.230 nan 0.000 0.432 339 G N -1.680 107.020 108.800 -0.167 0.000 4.125 339 G HA2 0.471 4.431 3.960 0.000 0.000 0.301 339 G HA3 0.471 4.431 3.960 0.000 0.000 0.301 339 G C 0.646 175.477 174.900 -0.114 0.000 1.273 339 G CA 0.163 45.189 45.100 -0.123 0.000 1.095 339 G HN 0.608 nan 8.290 nan 0.000 0.582 340 G N 0.214 108.913 108.800 -0.167 0.000 2.801 340 G HA2 0.049 4.009 3.960 0.000 0.000 0.244 340 G HA3 0.049 4.009 3.960 0.000 0.000 0.244 340 G C -0.472 174.322 174.900 -0.177 0.000 1.385 340 G CA 0.217 45.206 45.100 -0.185 0.000 0.894 340 G HN 0.917 nan 8.290 nan 0.000 0.562 341 E N -1.124 118.944 120.200 -0.220 0.000 2.354 341 E HA 0.572 4.922 4.350 0.000 0.000 0.283 341 E C 0.728 177.115 176.600 -0.356 0.000 0.938 341 E CA -0.610 55.622 56.400 -0.279 0.000 0.777 341 E CB 1.268 30.723 29.700 -0.408 0.000 1.222 341 E HN 0.663 nan 8.360 nan 0.000 0.423 342 R N 1.351 121.541 120.500 -0.516 0.000 1.121 342 R HA 0.660 5.000 4.340 0.000 0.000 0.083 342 R C 0.087 175.407 176.300 -1.634 0.000 1.153 342 R CA 0.028 55.440 56.100 -1.146 0.000 2.054 342 R CB -0.467 29.139 30.300 -1.155 0.000 0.854 342 R HN 0.520 nan 8.270 nan 0.000 0.703 343 A N 2.527 124.330 122.820 -1.695 0.000 2.540 343 A HA 0.093 4.413 4.320 0.000 0.000 0.239 343 A C -1.853 175.455 177.584 -0.459 0.000 1.061 343 A CA -0.781 50.703 52.037 -0.922 0.000 0.758 343 A CB -0.021 18.772 19.000 -0.345 0.000 0.991 343 A HN 0.408 nan 8.150 nan 0.000 0.502 344 P HA 0.077 nan 4.420 nan 0.000 0.264 344 P C 0.863 178.099 177.300 -0.106 0.000 1.259 344 P CA 0.386 63.408 63.100 -0.129 0.000 0.841 344 P CB -0.005 31.711 31.700 0.027 0.000 1.232 345 I N -6.865 113.550 120.570 -0.258 0.000 3.783 345 I HA 0.259 4.430 4.170 0.000 0.000 0.310 345 I C -0.073 176.024 176.117 -0.034 0.000 1.274 345 I CA -0.313 60.894 61.300 -0.154 0.000 1.294 345 I CB -1.007 36.790 38.000 -0.338 0.000 1.051 345 I HN -0.284 nan 8.210 nan 0.000 0.435 346 W N 3.144 124.369 121.300 -0.124 0.000 6.880 346 W HA -0.262 4.399 4.660 0.001 0.000 0.423 346 W C -0.127 176.346 176.519 -0.075 0.000 1.695 346 W CA 0.734 58.034 57.345 -0.076 0.000 1.126 346 W CB -1.512 27.907 29.460 -0.068 0.000 2.925 346 W HN 0.397 nan 8.180 nan 0.000 1.530 347 D N -0.004 120.390 120.400 -0.010 0.000 2.575 347 D HA 0.519 5.159 4.640 0.000 0.000 0.250 347 D C 0.683 176.937 176.300 -0.077 0.000 1.279 347 D CA 0.165 54.150 54.000 -0.026 0.000 0.925 347 D CB 1.501 42.266 40.800 -0.058 0.000 1.261 347 D HN 0.015 nan 8.370 nan 0.000 0.567 348 A N 3.850 126.660 122.820 -0.016 0.000 2.168 348 A HA -0.075 4.246 4.320 0.000 0.000 0.215 348 A C 1.352 178.890 177.584 -0.077 0.000 1.152 348 A CA 0.643 52.660 52.037 -0.033 0.000 0.716 348 A CB -0.061 18.932 19.000 -0.013 0.000 0.794 348 A HN 0.541 nan 8.150 nan 0.000 0.465 349 N N 0.329 118.987 118.700 -0.070 0.000 2.353 349 N HA 0.182 4.922 4.740 0.000 0.000 0.185 349 N C 0.744 176.137 175.510 -0.196 0.000 1.098 349 N CA 0.695 53.708 53.050 -0.061 0.000 0.872 349 N CB -0.222 38.294 38.487 0.048 0.000 0.970 349 N HN 0.425 nan 8.380 nan 0.000 0.467 350 A N 1.315 123.906 122.820 -0.381 0.000 2.547 350 A HA 0.197 4.518 4.320 0.000 0.000 0.233 350 A C 0.607 177.739 177.584 -0.754 0.000 1.067 350 A CA 0.455 51.916 52.037 -0.960 0.000 0.763 350 A CB 0.326 18.805 19.000 -0.869 0.000 1.007 350 A HN 0.225 nan 8.150 nan 0.000 0.506 351 R N -0.101 119.813 120.500 -0.977 0.000 2.905 351 R HA 0.579 4.919 4.340 0.000 0.000 0.260 351 R C 0.350 176.350 176.300 -0.499 0.000 1.086 351 R CA -0.273 55.469 56.100 -0.596 0.000 0.978 351 R CB 1.911 31.820 30.300 -0.652 0.000 1.215 351 R HN 0.888 nan 8.270 nan 0.000 0.480 352 G N 0.035 108.544 108.800 -0.485 0.000 2.448 352 G HA2 0.447 4.407 3.960 0.000 0.000 0.285 352 G HA3 0.447 4.407 3.960 0.000 0.000 0.285 352 G C -0.821 173.796 174.900 -0.472 0.000 1.176 352 G CA -0.145 44.586 45.100 -0.614 0.000 0.852 352 G HN 0.335 nan 8.290 nan 0.000 0.530 353 S N -0.654 114.688 115.700 -0.596 0.000 2.546 353 S HA 0.549 5.019 4.470 0.000 0.000 0.274 353 S C -1.471 172.953 174.600 -0.294 0.000 1.121 353 S CA -0.412 57.619 58.200 -0.281 0.000 0.887 353 S CB 1.514 64.632 63.200 -0.137 0.000 1.094 353 S HN 0.408 nan 8.310 nan 0.000 0.474 354 F N 1.869 121.884 119.950 0.109 0.000 2.361 354 F HA 0.548 5.075 4.527 0.001 0.000 0.364 354 F C -0.157 175.680 175.800 0.062 0.000 1.117 354 F CA -0.565 57.540 58.000 0.175 0.000 1.071 354 F CB 1.246 40.372 39.000 0.210 0.000 1.188 354 F HN 0.185 nan 8.300 nan 0.000 0.464 355 V N 2.255 122.281 119.914 0.188 0.000 2.540 355 V HA 0.748 4.869 4.120 0.000 0.000 0.302 355 V C 0.380 176.506 176.094 0.054 0.000 1.035 355 V CA -0.563 61.791 62.300 0.090 0.000 0.873 355 V CB 1.283 33.119 31.823 0.021 0.000 0.992 355 V HN 0.907 nan 8.190 nan 0.000 0.428 356 G N 4.008 112.824 108.800 0.026 0.000 2.141 356 G HA2 -0.150 3.810 3.960 0.000 0.000 0.164 356 G HA3 -0.150 3.810 3.960 0.000 0.000 0.164 356 G C -0.186 174.666 174.900 -0.080 0.000 1.009 356 G CA -0.379 44.720 45.100 -0.002 0.000 0.677 356 G HN 0.572 nan 8.290 nan 0.000 0.508 357 L N 0.532 121.719 121.223 -0.060 0.000 2.483 357 L HA 0.603 4.943 4.340 0.000 0.000 0.276 357 L C 0.927 177.878 176.870 0.135 0.000 1.213 357 L CA 0.686 55.495 54.840 -0.052 0.000 0.843 357 L CB 1.059 43.109 42.059 -0.014 0.000 1.107 357 L HN 0.213 nan 8.230 nan 0.000 0.487 358 T N 1.184 115.944 114.554 0.343 0.000 2.802 358 T HA 0.358 4.709 4.350 0.000 0.000 0.311 358 T C -0.377 174.424 174.700 0.168 0.000 1.405 358 T CA -0.848 61.406 62.100 0.257 0.000 1.016 358 T CB 1.551 70.583 68.868 0.272 0.000 1.352 358 T HN 0.475 nan 8.240 nan 0.000 0.498 362 Q N 0.960 120.771 119.800 0.018 0.000 2.633 362 Q HA 0.305 4.646 4.340 0.000 0.000 0.208 362 Q C 1.182 177.138 176.000 -0.073 0.000 1.010 362 Q CA -1.064 54.716 55.803 -0.038 0.000 0.982 362 Q CB 1.478 30.188 28.738 -0.046 0.000 1.334 362 Q HN 0.353 nan 8.270 nan 0.000 0.508 363 K N 0.431 120.756 120.400 -0.123 0.000 2.044 363 K HA -0.170 4.151 4.320 0.000 0.000 0.210 363 K C -1.019 175.494 176.600 -0.145 0.000 1.049 363 K CA 2.021 58.184 56.287 -0.207 0.000 0.927 363 K CB -1.085 31.254 32.500 -0.268 0.000 0.713 363 K HN 0.253 nan 8.250 nan 0.000 0.443 364 P HA -0.124 nan 4.420 nan 0.000 0.215 364 P C -0.232 177.067 177.300 -0.002 0.000 1.157 364 P CA 1.171 64.245 63.100 -0.044 0.000 0.874 364 P CB 0.014 31.699 31.700 -0.026 0.000 0.790 368 R N 0.699 121.297 120.500 0.164 0.000 2.075 368 R HA 0.011 4.352 4.340 0.000 0.000 0.232 368 R C 2.200 178.699 176.300 0.332 0.000 1.126 368 R CA 1.751 58.021 56.100 0.283 0.000 0.963 368 R CB -0.275 30.179 30.300 0.255 0.000 0.858 368 R HN 0.574 nan 8.270 nan 0.000 0.435 369 A N 0.461 123.476 122.820 0.325 0.000 1.940 369 A HA -0.133 4.188 4.320 0.000 0.000 0.219 369 A C 2.242 180.028 177.584 0.337 0.000 1.176 369 A CA 1.626 53.895 52.037 0.386 0.000 0.631 369 A CB -0.630 18.644 19.000 0.457 0.000 0.814 369 A HN 0.225 nan 8.150 nan 0.000 0.446 370 V N 0.316 120.323 119.914 0.155 0.000 2.231 370 V HA -0.331 3.789 4.120 0.000 0.000 0.248 370 V C 2.450 178.694 176.094 0.250 0.000 1.054 370 V CA 2.396 64.603 62.300 -0.155 0.000 1.015 370 V CB -0.674 31.091 31.823 -0.096 0.000 0.638 370 V HN 0.620 nan 8.190 nan 0.000 0.444 371 I N -0.400 120.411 120.570 0.401 0.000 2.226 371 I HA -0.251 3.919 4.170 0.000 0.000 0.245 371 I C 2.497 178.769 176.117 0.260 0.000 1.100 371 I CA 1.699 63.266 61.300 0.446 0.000 1.374 371 I CB -0.514 37.804 38.000 0.529 0.000 1.057 371 I HN 0.398 nan 8.210 nan 0.000 0.413 372 E N 0.882 121.201 120.200 0.199 0.000 2.110 372 E HA -0.144 4.206 4.350 0.000 0.000 0.193 372 E C 2.323 178.969 176.600 0.077 0.000 0.988 372 E CA 1.123 57.505 56.400 -0.030 0.000 0.804 372 E CB -0.284 29.461 29.700 0.075 0.000 0.745 372 E HN 0.608 nan 8.360 nan 0.000 0.458 373 G N 1.480 110.523 108.800 0.405 0.000 2.414 373 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 373 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 373 G C 1.603 176.725 174.900 0.370 0.000 1.188 373 G CA 0.591 46.033 45.100 0.571 0.000 0.783 373 G HN 0.102 nan 8.290 nan 0.000 0.537 374 I N 0.798 121.560 120.570 0.320 0.000 2.145 374 I HA -0.254 3.916 4.170 0.000 0.000 0.244 374 I C 2.703 178.903 176.117 0.139 0.000 1.075 374 I CA 1.208 62.614 61.300 0.177 0.000 1.332 374 I CB -0.229 37.825 38.000 0.089 0.000 1.033 374 I HN 0.169 nan 8.210 nan 0.000 0.410 375 I N -0.543 120.095 120.570 0.114 0.000 2.315 375 I HA -0.268 3.902 4.170 0.000 0.000 0.248 375 I C 2.397 178.499 176.117 -0.026 0.000 1.117 375 I CA 1.233 62.558 61.300 0.042 0.000 1.404 375 I CB -0.373 37.558 38.000 -0.116 0.000 1.071 375 I HN 0.094 nan 8.210 nan 0.000 0.419 376 F N 1.301 121.172 119.950 -0.132 0.000 2.134 376 F HA -0.222 4.305 4.527 0.000 0.000 0.299 376 F C 2.407 178.040 175.800 -0.277 0.000 1.097 376 F CA 1.384 59.168 58.000 -0.360 0.000 1.264 376 F CB -1.096 37.458 39.000 -0.742 0.000 1.001 376 F HN 0.192 nan 8.300 nan 0.000 0.479 377 N N 0.483 119.248 118.700 0.107 0.000 2.120 377 N HA -0.188 4.552 4.740 0.000 0.000 0.188 377 N C 1.989 177.586 175.510 0.145 0.000 1.024 377 N CA 1.076 54.260 53.050 0.223 0.000 0.852 377 N CB -0.161 38.485 38.487 0.264 0.000 1.003 377 N HN 0.257 nan 8.380 nan 0.000 0.424 378 L N -0.107 121.196 121.223 0.134 0.000 2.046 378 L HA -0.188 4.152 4.340 0.000 0.000 0.208 378 L C 2.428 179.380 176.870 0.137 0.000 1.077 378 L CA 1.107 56.049 54.840 0.170 0.000 0.747 378 L CB -0.615 41.603 42.059 0.265 0.000 0.896 378 L HN 0.293 nan 8.230 nan 0.000 0.432 379 Y N 0.611 120.751 120.300 -0.267 0.000 2.293 379 Y HA -0.268 4.283 4.550 0.001 0.000 0.291 379 Y C 2.269 177.928 175.900 -0.401 0.000 1.137 379 Y CA 1.589 59.187 58.100 -0.838 0.000 1.202 379 Y CB -0.227 37.459 38.460 -1.289 0.000 0.990 379 Y HN 0.231 nan 8.280 nan 0.000 0.537 380 D N -0.001 120.314 120.400 -0.141 0.000 2.097 380 D HA -0.164 4.477 4.640 0.000 0.000 0.197 380 D C 2.220 178.506 176.300 -0.023 0.000 0.984 380 D CA 1.501 55.535 54.000 0.055 0.000 0.826 380 D CB -0.321 40.657 40.800 0.297 0.000 0.973 380 D HN 0.416 nan 8.370 nan 0.000 0.460 381 A N 0.784 123.601 122.820 -0.005 0.000 1.873 381 A HA 0.048 4.369 4.320 0.000 0.000 0.215 381 A C 2.428 179.986 177.584 -0.044 0.000 1.186 381 A CA 2.365 54.401 52.037 -0.002 0.000 0.616 381 A CB -1.036 17.963 19.000 -0.002 0.000 0.823 381 A HN 0.296 nan 8.150 nan 0.000 0.442 382 A N -0.470 122.313 122.820 -0.062 0.000 1.940 382 A HA -0.116 4.204 4.320 0.000 0.000 0.219 382 A C 2.409 179.895 177.584 -0.164 0.000 1.176 382 A CA 2.199 54.202 52.037 -0.057 0.000 0.631 382 A CB -0.863 18.216 19.000 0.132 0.000 0.814 382 A HN 0.456 nan 8.150 nan 0.000 0.446 383 S N 0.333 115.845 115.700 -0.313 0.000 2.423 383 S HA -0.115 4.355 4.470 0.000 0.000 0.231 383 S C 1.809 176.338 174.600 -0.119 0.000 1.014 383 S CA 1.004 59.018 58.200 -0.310 0.000 0.965 383 S CB -0.393 62.519 63.200 -0.479 0.000 0.785 383 S HN 0.650 nan 8.310 nan 0.000 0.495 384 N N 1.562 120.234 118.700 -0.047 0.000 2.166 384 N HA -0.007 4.733 4.740 0.000 0.000 0.186 384 N C 1.466 176.988 175.510 0.021 0.000 1.019 384 N CA 0.697 53.793 53.050 0.078 0.000 0.856 384 N CB -0.524 38.080 38.487 0.196 0.000 0.993 384 N HN 0.199 nan 8.380 nan 0.000 0.426 385 L N 0.934 122.051 121.223 -0.176 0.000 2.012 385 L HA -0.131 4.209 4.340 0.000 0.000 0.210 385 L C 1.743 178.459 176.870 -0.257 0.000 1.073 385 L CA 1.457 56.040 54.840 -0.427 0.000 0.748 385 L CB -0.794 41.074 42.059 -0.319 0.000 0.891 385 L HN 0.283 nan 8.230 nan 0.000 0.431 386 I N -3.039 117.450 120.570 -0.134 0.000 3.974 386 I HA 0.171 4.341 4.170 0.000 0.000 0.334 386 I C 0.668 176.762 176.117 -0.038 0.000 1.437 386 I CA -0.560 60.692 61.300 -0.081 0.000 1.113 386 I CB -0.655 37.309 38.000 -0.060 0.000 1.063 386 I HN 0.025 nan 8.210 nan 0.000 0.400 387 K N 0.752 121.140 120.400 -0.019 0.000 2.382 387 K HA 0.228 4.548 4.320 0.000 0.000 0.275 387 K C -0.075 176.537 176.600 0.020 0.000 1.009 387 K CA -0.188 56.105 56.287 0.010 0.000 0.970 387 K CB 0.102 32.621 32.500 0.032 0.000 0.934 387 K HN 0.123 nan 8.250 nan 0.000 0.479 388 N N -1.081 117.631 118.700 0.021 0.000 2.863 388 N HA -0.190 4.550 4.740 0.000 0.000 0.245 388 N C -0.736 174.782 175.510 0.013 0.000 1.001 388 N CA 1.978 55.040 53.050 0.021 0.000 0.901 388 N CB -1.409 37.095 38.487 0.029 0.000 1.124 388 N HN 1.014 nan 8.380 nan 0.000 0.582 389 T N -4.912 109.645 114.554 0.005 0.000 2.812 389 T HA 0.703 5.053 4.350 0.000 0.000 0.294 389 T C -0.415 174.284 174.700 -0.002 0.000 1.159 389 T CA -0.052 62.047 62.100 -0.001 0.000 1.008 389 T CB 1.480 70.341 68.868 -0.012 0.000 1.289 389 T HN 0.327 nan 8.240 nan 0.000 0.514 390 K N 1.824 122.223 120.400 -0.002 0.000 2.368 390 K HA 0.378 4.698 4.320 0.000 0.000 0.282 390 K C 0.396 176.993 176.600 -0.005 0.000 1.035 390 K CA -0.348 55.938 56.287 -0.001 0.000 0.973 390 K CB -0.499 31.999 32.500 -0.002 0.000 0.957 390 K HN 0.774 nan 8.250 nan 0.000 0.474 391 K N 3.419 123.822 120.400 0.004 0.000 2.485 391 K HA 0.068 4.388 4.320 0.000 0.000 0.277 391 K C -1.856 174.737 176.600 -0.012 0.000 0.990 391 K CA -1.020 55.273 56.287 0.008 0.000 0.994 391 K CB 0.368 32.888 32.500 0.033 0.000 0.906 391 K HN 0.643 nan 8.250 nan 0.000 0.488 392 P HA -0.074 nan 4.420 nan 0.000 0.269 392 P C 0.762 178.005 177.300 -0.095 0.000 1.217 392 P CA -0.044 63.013 63.100 -0.072 0.000 0.783 392 P CB 0.569 32.240 31.700 -0.049 0.000 0.898 393 V N -2.031 117.764 119.914 -0.198 0.000 3.406 393 V HA 0.448 4.568 4.120 0.000 0.000 0.263 393 V C 0.612 176.628 176.094 -0.131 0.000 1.172 393 V CA 1.066 63.273 62.300 -0.155 0.000 1.140 393 V CB -0.866 30.841 31.823 -0.192 0.000 0.784 393 V HN 0.777 nan 8.190 nan 0.000 0.467 394 A N 0.029 122.749 122.820 -0.167 0.000 2.601 394 A HA 0.751 5.071 4.320 0.000 0.000 0.291 394 A C -1.366 176.166 177.584 -0.086 0.000 1.075 394 A CA -0.599 51.376 52.037 -0.104 0.000 0.671 394 A CB 1.322 20.277 19.000 -0.074 0.000 1.277 394 A HN 0.125 nan 8.150 nan 0.000 0.417 395 I N 1.769 122.272 120.570 -0.112 0.000 2.339 395 I HA 0.269 4.440 4.170 0.000 0.000 0.290 395 I C -0.226 175.820 176.117 -0.119 0.000 0.994 395 I CA -0.398 60.815 61.300 -0.145 0.000 1.191 395 I CB 0.751 38.562 38.000 -0.316 0.000 1.343 395 I HN 0.667 nan 8.210 nan 0.000 0.458 396 N N 4.949 123.608 118.700 -0.067 0.000 2.406 396 N HA 0.502 5.242 4.740 0.000 0.000 0.251 396 N C -0.299 175.158 175.510 -0.089 0.000 1.069 396 N CA -0.277 52.737 53.050 -0.060 0.000 0.947 396 N CB 1.504 39.975 38.487 -0.028 0.000 1.111 396 N HN 0.732 nan 8.380 nan 0.000 0.497 397 A N 2.169 124.928 122.820 -0.103 0.000 2.330 397 A HA 0.717 5.037 4.320 0.000 0.000 0.327 397 A C 0.142 177.673 177.584 -0.089 0.000 1.155 397 A CA -0.469 51.495 52.037 -0.122 0.000 0.803 397 A CB 0.943 19.835 19.000 -0.180 0.000 1.208 397 A HN 0.585 nan 8.150 nan 0.000 0.477 398 T N -1.468 113.041 114.554 -0.074 0.000 2.787 398 T HA 0.905 5.255 4.350 0.000 0.000 0.297 398 T C -0.083 174.594 174.700 -0.038 0.000 1.221 398 T CA -0.362 61.707 62.100 -0.051 0.000 1.006 398 T CB 1.307 70.156 68.868 -0.032 0.000 1.328 398 T HN 2.569 nan 8.240 nan 0.000 0.509 399 G N -1.114 107.672 108.800 -0.023 0.000 2.697 399 G HA2 0.402 4.362 3.960 0.000 0.000 0.684 399 G HA3 0.402 4.362 3.960 0.000 0.000 0.684 399 G C 0.644 175.542 174.900 -0.003 0.000 1.274 399 G CA -0.066 45.035 45.100 0.003 0.000 0.806 399 G HN 1.496 nan 8.290 nan 0.000 0.644 400 G N 0.102 108.912 108.800 0.017 0.000 2.448 400 G HA2 0.026 3.986 3.960 0.000 0.000 0.219 400 G HA3 0.026 3.986 3.960 0.000 0.000 0.219 400 G C 1.555 176.452 174.900 -0.004 0.000 1.127 400 G CA 1.816 46.917 45.100 0.003 0.000 0.766 400 G HN 0.969 nan 8.290 nan 0.000 0.552 401 F N 0.493 120.369 119.950 -0.123 0.000 2.293 401 F HA 0.106 4.633 4.527 0.000 0.000 0.300 401 F C 1.518 177.194 175.800 -0.206 0.000 1.086 401 F CA 0.483 58.370 58.000 -0.188 0.000 1.375 401 F CB 0.210 39.120 39.000 -0.150 0.000 1.045 401 F HN -0.005 nan 8.300 nan 0.000 0.516 402 L N 0.494 121.574 121.223 -0.238 0.000 2.728 402 L HA 0.114 4.455 4.340 0.000 0.000 0.235 402 L C 1.898 178.593 176.870 -0.292 0.000 1.197 402 L CA 0.356 54.993 54.840 -0.338 0.000 0.992 402 L CB -1.193 40.730 42.059 -0.227 0.000 1.263 402 L HN 0.100 nan 8.230 nan 0.000 0.484 403 K N 0.129 120.376 120.400 -0.255 0.000 2.155 403 K HA -0.017 4.303 4.320 0.000 0.000 0.203 403 K C 0.934 177.430 176.600 -0.173 0.000 1.052 403 K CA 0.604 56.788 56.287 -0.171 0.000 0.948 403 K CB 0.309 32.734 32.500 -0.124 0.000 0.728 403 K HN 0.428 nan 8.250 nan 0.000 0.448 404 S N 0.768 116.332 115.700 -0.227 0.000 2.584 404 S HA 0.078 4.548 4.470 0.000 0.000 0.273 404 S C 0.475 174.969 174.600 -0.177 0.000 1.311 404 S CA -0.802 57.307 58.200 -0.152 0.000 1.034 404 S CB 1.394 64.524 63.200 -0.117 0.000 0.939 404 S HN 0.099 nan 8.310 nan 0.000 0.513 405 D N 1.095 121.455 120.400 -0.066 0.000 2.123 405 D HA -0.116 4.525 4.640 0.000 0.000 0.196 405 D C 1.355 177.597 176.300 -0.097 0.000 0.992 405 D CA 1.190 55.162 54.000 -0.047 0.000 0.833 405 D CB -0.373 40.503 40.800 0.127 0.000 0.954 405 D HN 0.661 nan 8.370 nan 0.000 0.455 406 F N 1.666 121.533 119.950 -0.139 0.000 2.069 406 F HA -0.239 4.288 4.527 0.000 0.000 0.298 406 F C 2.195 177.871 175.800 -0.208 0.000 1.113 406 F CA 1.161 59.087 58.000 -0.125 0.000 1.214 406 F CB -0.460 38.493 39.000 -0.077 0.000 0.978 406 F HN -0.199 nan 8.300 nan 0.000 0.474 407 V N 0.717 120.365 119.914 -0.445 0.000 2.427 407 V HA -0.246 3.874 4.120 0.000 0.000 0.248 407 V C 2.467 178.205 176.094 -0.593 0.000 1.051 407 V CA 2.080 64.002 62.300 -0.631 0.000 1.048 407 V CB -0.759 30.642 31.823 -0.703 0.000 0.666 407 V HN 0.267 nan 8.190 nan 0.000 0.456 408 R N -0.166 119.968 120.500 -0.610 0.000 2.081 408 R HA -0.196 4.144 4.340 0.000 0.000 0.235 408 R C 2.439 178.347 176.300 -0.653 0.000 1.131 408 R CA 1.597 57.232 56.100 -0.775 0.000 0.960 408 R CB -0.341 29.129 30.300 -1.383 0.000 0.856 408 R HN 0.399 nan 8.270 nan 0.000 0.436 409 Q N 0.569 120.060 119.800 -0.514 0.000 2.119 409 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 409 Q C 1.870 177.696 176.000 -0.290 0.000 0.972 409 Q CA 1.199 56.858 55.803 -0.241 0.000 0.847 409 Q CB -0.178 28.520 28.738 -0.065 0.000 0.903 409 Q HN 0.207 nan 8.270 nan 0.000 0.433 410 L N -0.360 120.573 121.223 -0.485 0.000 2.093 410 L HA -0.174 4.166 4.340 0.000 0.000 0.208 410 L C 2.019 178.615 176.870 -0.457 0.000 1.085 410 L CA 1.353 55.865 54.840 -0.547 0.000 0.755 410 L CB -1.022 40.554 42.059 -0.804 0.000 0.904 410 L HN 0.404 nan 8.230 nan 0.000 0.435 411 C N -0.560 118.511 119.300 -0.382 0.000 2.446 411 C HA -0.105 4.355 4.460 0.000 0.000 0.277 411 C C 3.011 177.906 174.990 -0.159 0.000 1.275 411 C CA 0.693 59.564 59.018 -0.245 0.000 1.727 411 C CB -1.066 26.460 27.740 -0.356 0.000 2.010 411 C HN 0.660 nan 8.230 nan 0.000 0.486 412 A N 1.575 124.276 122.820 -0.199 0.000 1.858 412 A HA -0.196 4.125 4.320 0.000 0.000 0.216 412 A C 1.877 179.422 177.584 -0.065 0.000 1.190 412 A CA 2.159 54.135 52.037 -0.101 0.000 0.617 412 A CB -0.697 18.270 19.000 -0.055 0.000 0.827 412 A HN 0.629 nan 8.150 nan 0.000 0.443 413 N N 0.130 118.765 118.700 -0.110 0.000 2.104 413 N HA -0.103 4.638 4.740 0.000 0.000 0.190 413 N C 1.602 177.004 175.510 -0.179 0.000 1.024 413 N CA 1.595 54.603 53.050 -0.070 0.000 0.853 413 N CB -0.463 38.020 38.487 -0.006 0.000 1.008 413 N HN 0.596 nan 8.380 nan 0.000 0.424 414 I N -0.539 119.768 120.570 -0.438 0.000 2.193 414 I HA -0.173 3.997 4.170 0.000 0.000 0.240 414 I C 1.495 177.180 176.117 -0.719 0.000 1.084 414 I CA 0.926 61.838 61.300 -0.646 0.000 1.365 414 I CB -0.259 37.215 38.000 -0.877 0.000 1.064 414 I HN -0.024 nan 8.210 nan 0.000 0.410 415 F N 0.742 120.351 119.950 -0.568 0.000 2.365 415 F HA -0.132 4.396 4.527 0.000 0.000 0.300 415 F C 1.258 176.940 175.800 -0.198 0.000 1.090 415 F CA 0.764 58.537 58.000 -0.379 0.000 1.408 415 F CB -0.401 38.529 39.000 -0.117 0.000 1.060 415 F HN 0.185 nan 8.300 nan 0.000 0.534 416 N N 0.218 118.912 118.700 -0.010 0.000 2.721 416 N HA -0.192 4.549 4.740 0.000 0.000 0.249 416 N C -0.913 174.642 175.510 0.075 0.000 1.072 416 N CA 0.859 53.927 53.050 0.029 0.000 0.710 416 N CB -1.137 37.359 38.487 0.014 0.000 0.993 416 N HN 0.207 nan 8.380 nan 0.000 0.547 417 V N -4.476 115.490 119.914 0.086 0.000 3.078 417 V HA 0.881 5.002 4.120 0.000 0.000 0.311 417 V C -2.552 173.547 176.094 0.009 0.000 1.138 417 V CA -2.148 60.189 62.300 0.060 0.000 1.007 417 V CB 2.201 34.060 31.823 0.061 0.000 1.045 417 V HN -0.111 nan 8.190 nan 0.000 0.432 418 P HA 0.340 nan 4.420 nan 0.000 0.269 418 P C -0.852 176.348 177.300 -0.167 0.000 1.209 418 P CA 0.026 63.048 63.100 -0.130 0.000 0.776 418 P CB 0.279 31.859 31.700 -0.200 0.000 0.876 419 I N 2.884 123.340 120.570 -0.189 0.000 2.339 419 I HA 0.195 4.366 4.170 0.000 0.000 0.290 419 I C -0.241 175.810 176.117 -0.110 0.000 0.994 419 I CA -0.627 60.570 61.300 -0.172 0.000 1.191 419 I CB 1.318 39.191 38.000 -0.212 0.000 1.343 419 I HN 0.012 nan 8.210 nan 0.000 0.458 420 V N 6.305 126.152 119.914 -0.111 0.000 2.328 420 V HA 0.303 4.423 4.120 0.000 0.000 0.278 420 V C 0.803 176.868 176.094 -0.049 0.000 1.021 420 V CA -0.551 61.704 62.300 -0.076 0.000 0.838 420 V CB 1.385 33.167 31.823 -0.068 0.000 0.999 420 V HN 0.906 nan 8.190 nan 0.000 0.447 424 E N 1.811 122.019 120.200 0.014 0.000 2.114 424 E HA 0.187 4.537 4.350 0.000 0.000 0.266 424 E C 0.350 176.960 176.600 0.016 0.000 0.896 424 E CA -0.045 56.372 56.400 0.027 0.000 0.750 424 E CB 1.218 30.950 29.700 0.053 0.000 1.121 424 E HN 0.010 nan 8.360 nan 0.000 0.413 425 Q N 2.403 122.212 119.800 0.014 0.000 2.172 425 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 425 Q C 0.038 176.048 176.000 0.017 0.000 0.964 425 Q CA 0.832 56.640 55.803 0.008 0.000 0.855 425 Q CB 0.268 29.008 28.738 0.004 0.000 0.918 425 Q HN 0.545 nan 8.270 nan 0.000 0.444 426 Q N 1.265 121.084 119.800 0.033 0.000 3.159 426 Q HA 0.062 4.403 4.340 0.000 0.000 0.280 426 Q C 1.165 177.196 176.000 0.051 0.000 1.403 426 Q CA 0.040 55.871 55.803 0.047 0.000 0.957 426 Q CB -0.172 28.605 28.738 0.064 0.000 1.729 426 Q HN 0.310 nan 8.270 nan 0.000 0.551 427 S N -1.310 114.404 115.700 0.023 0.000 2.399 427 S HA -0.139 4.331 4.470 0.000 0.000 0.231 427 S C 1.789 176.389 174.600 -0.000 0.000 1.022 427 S CA 0.990 59.190 58.200 -0.000 0.000 0.983 427 S CB -0.175 63.013 63.200 -0.021 0.000 0.803 427 S HN 0.552 nan 8.310 nan 0.000 0.480 428 G N 2.274 111.088 108.800 0.024 0.000 2.414 428 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 428 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 428 G C 1.715 176.640 174.900 0.042 0.000 1.188 428 G CA 1.518 46.640 45.100 0.035 0.000 0.783 428 G HN 0.677 nan 8.290 nan 0.000 0.537 429 T N 0.088 114.683 114.554 0.069 0.000 2.867 429 T HA -0.066 4.284 4.350 0.000 0.000 0.268 429 T C 2.262 176.978 174.700 0.026 0.000 1.057 429 T CA 1.204 63.363 62.100 0.098 0.000 1.136 429 T CB -0.239 68.742 68.868 0.188 0.000 0.874 429 T HN 0.134 nan 8.240 nan 0.000 0.466 430 L N 2.525 123.752 121.223 0.006 0.000 1.994 430 L HA 0.276 4.617 4.340 0.000 0.000 0.208 430 L C 2.637 179.385 176.870 -0.203 0.000 1.071 430 L CA 2.169 56.898 54.840 -0.185 0.000 0.745 430 L CB -1.804 40.229 42.059 -0.043 0.000 0.892 430 L HN 0.311 nan 8.230 nan 0.000 0.431 431 A N 0.333 123.100 122.820 -0.089 0.000 2.015 431 A HA 0.257 4.577 4.320 0.000 0.000 0.219 431 A C 1.664 179.259 177.584 0.018 0.000 1.163 431 A CA 0.910 52.927 52.037 -0.033 0.000 0.646 431 A CB -1.091 17.874 19.000 -0.058 0.000 0.806 431 A HN 0.671 nan 8.150 nan 0.000 0.448 435 L N 1.912 123.062 121.223 -0.122 0.000 2.043 435 L HA -0.066 4.274 4.340 0.000 0.000 0.212 435 L C 2.727 179.474 176.870 -0.204 0.000 1.075 435 L CA 2.528 57.283 54.840 -0.141 0.000 0.752 435 L CB -1.487 40.571 42.059 -0.002 0.000 0.891 435 L HN 0.378 nan 8.230 nan 0.000 0.432 436 A N -0.644 122.067 122.820 -0.180 0.000 1.883 436 A HA -0.214 4.106 4.320 0.000 0.000 0.217 436 A C 2.336 179.793 177.584 -0.211 0.000 1.186 436 A CA 1.507 53.450 52.037 -0.157 0.000 0.624 436 A CB -0.439 18.480 19.000 -0.135 0.000 0.822 436 A HN 0.391 nan 8.150 nan 0.000 0.444 437 R N -0.315 120.001 120.500 -0.307 0.000 2.127 437 R HA -0.180 4.160 4.340 0.000 0.000 0.238 437 R C 2.232 178.332 176.300 -0.333 0.000 1.134 437 R CA 1.614 57.526 56.100 -0.314 0.000 0.975 437 R CB -0.554 29.517 30.300 -0.383 0.000 0.865 437 R HN 0.728 nan 8.270 nan 0.000 0.447 438 Q N 0.344 119.875 119.800 -0.448 0.000 2.020 438 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 438 Q C 2.331 178.215 176.000 -0.193 0.000 0.974 438 Q CA 1.384 56.982 55.803 -0.341 0.000 0.829 438 Q CB -0.178 28.339 28.738 -0.368 0.000 0.894 438 Q HN 0.367 nan 8.270 nan 0.000 0.433 439 A N 0.790 123.511 122.820 -0.163 0.000 1.917 439 A HA -0.185 4.135 4.320 0.000 0.000 0.219 439 A C 1.821 179.345 177.584 -0.100 0.000 1.182 439 A CA 1.312 53.286 52.037 -0.105 0.000 0.633 439 A CB -0.510 18.444 19.000 -0.077 0.000 0.819 439 A HN 0.262 nan 8.150 nan 0.000 0.448 440 L N -0.676 120.480 121.223 -0.111 0.000 2.622 440 L HA 0.148 4.488 4.340 0.000 0.000 0.233 440 L C 1.854 178.671 176.870 -0.089 0.000 1.156 440 L CA 1.053 55.836 54.840 -0.095 0.000 0.866 440 L CB -1.321 40.681 42.059 -0.094 0.000 0.980 440 L HN 0.692 nan 8.230 nan 0.000 0.448 441 G N -0.887 107.855 108.800 -0.098 0.000 2.168 441 G HA2 -0.325 3.636 3.960 0.000 0.000 0.257 441 G HA3 -0.325 3.636 3.960 0.000 0.000 0.257 441 G C 1.093 175.951 174.900 -0.069 0.000 0.997 441 G CA 0.656 45.709 45.100 -0.079 0.000 0.708 441 G HN 0.429 nan 8.290 nan 0.000 0.520 442 L N -1.174 119.998 121.223 -0.086 0.000 2.418 442 L HA 0.236 4.576 4.340 0.000 0.000 0.218 442 L C 1.107 177.960 176.870 -0.029 0.000 1.125 442 L CA 0.713 55.521 54.840 -0.052 0.000 0.835 442 L CB 0.014 42.040 42.059 -0.056 0.000 0.953 442 L HN 0.317 nan 8.230 nan 0.000 0.454 443 N N -2.116 116.531 118.700 -0.087 0.000 2.405 443 N HA 0.199 4.940 4.740 0.000 0.000 0.274 443 N C -0.184 175.280 175.510 -0.077 0.000 1.170 443 N CA -0.449 52.572 53.050 -0.047 0.000 0.848 443 N CB 2.217 40.654 38.487 -0.084 0.000 1.629 443 N HN -0.125 nan 8.380 nan 0.000 0.481 444 Q N 0.506 120.310 119.800 0.008 0.000 2.514 444 Q HA 0.198 4.538 4.340 0.000 0.000 0.191 444 Q C -0.668 175.365 176.000 0.054 0.000 0.968 444 Q CA 0.262 56.069 55.803 0.007 0.000 0.852 444 Q CB 0.209 28.957 28.738 0.017 0.000 1.051 444 Q HN 0.637 nan 8.270 nan 0.000 0.604 445 D N 0.015 120.475 120.400 0.100 0.000 2.339 445 D HA 0.031 4.671 4.640 0.000 0.000 0.245 445 D C 0.994 177.434 176.300 0.234 0.000 1.115 445 D CA -0.033 54.041 54.000 0.124 0.000 0.917 445 D CB 0.830 41.684 40.800 0.091 0.000 1.192 445 D HN 0.245 nan 8.370 nan 0.000 0.428 446 L N 2.164 123.507 121.223 0.199 0.000 2.079 446 L HA -0.203 4.138 4.340 0.000 0.000 0.210 446 L C 2.080 178.975 176.870 0.043 0.000 1.081 446 L CA 1.542 56.507 54.840 0.209 0.000 0.752 446 L CB -0.508 41.610 42.059 0.098 0.000 0.896 446 L HN 0.591 nan 8.230 nan 0.000 0.433 447 S N -0.939 114.786 115.700 0.042 0.000 2.420 447 S HA -0.271 4.200 4.470 0.000 0.000 0.237 447 S C 1.496 176.068 174.600 -0.047 0.000 1.023 447 S CA 1.538 59.726 58.200 -0.020 0.000 0.991 447 S CB -0.532 62.673 63.200 0.008 0.000 0.792 447 S HN 0.553 nan 8.310 nan 0.000 0.488 448 E N 0.758 120.988 120.200 0.049 0.000 2.338 448 E HA 0.087 4.437 4.350 0.000 0.000 0.197 448 E C 1.728 178.296 176.600 -0.054 0.000 1.007 448 E CA 0.619 57.064 56.400 0.075 0.000 0.849 448 E CB -0.339 29.516 29.700 0.259 0.000 0.774 448 E HN 0.629 nan 8.360 nan 0.000 0.506 449 I N 0.529 120.830 120.570 -0.449 0.000 2.567 449 I HA -0.153 4.017 4.170 0.000 0.000 0.257 449 I C 2.064 178.009 176.117 -0.287 0.000 1.184 449 I CA 0.696 61.549 61.300 -0.744 0.000 1.451 449 I CB -0.052 37.185 38.000 -1.272 0.000 1.089 449 I HN 0.122 nan 8.210 nan 0.000 0.441 450 G N 0.254 108.911 108.800 -0.238 0.000 2.462 450 G HA2 -0.374 3.586 3.960 0.000 0.000 0.220 450 G HA3 -0.374 3.586 3.960 0.000 0.000 0.220 450 G C 1.431 176.214 174.900 -0.195 0.000 1.121 450 G CA 0.989 45.978 45.100 -0.184 0.000 0.758 450 G HN 0.540 nan 8.290 nan 0.000 0.559 451 Q N -0.463 119.162 119.800 -0.293 0.000 2.167 451 Q HA -0.006 4.335 4.340 0.000 0.000 0.202 451 Q C 1.783 177.465 176.000 -0.530 0.000 0.970 451 Q CA 1.487 57.006 55.803 -0.473 0.000 0.855 451 Q CB -0.319 27.989 28.738 -0.715 0.000 0.911 451 Q HN 0.490 nan 8.270 nan 0.000 0.438 452 F N -0.018 119.878 119.950 -0.089 0.000 2.437 452 F HA 0.420 4.947 4.527 0.000 0.000 0.288 452 F C 1.007 176.760 175.800 -0.078 0.000 1.085 452 F CA 0.107 58.067 58.000 -0.067 0.000 1.430 452 F CB -0.192 38.765 39.000 -0.071 0.000 1.120 452 F HN 0.049 nan 8.300 nan 0.000 0.556 453 A N 2.021 124.865 122.820 0.041 0.000 2.666 453 A HA 0.309 4.629 4.320 0.000 0.000 0.312 453 A C -0.035 177.519 177.584 -0.050 0.000 1.471 453 A CA -0.414 51.609 52.037 -0.022 0.000 1.134 453 A CB -0.573 18.380 19.000 -0.078 0.000 1.129 453 A HN 0.167 nan 8.150 nan 0.000 0.539 454 Q N 1.074 120.856 119.800 -0.030 0.000 2.230 454 Q HA 0.558 4.898 4.340 0.000 0.000 0.248 454 Q C 0.143 176.122 176.000 -0.036 0.000 0.915 454 Q CA -0.328 55.450 55.803 -0.041 0.000 0.900 454 Q CB 1.908 30.628 28.738 -0.031 0.000 1.229 454 Q HN 0.718 nan 8.270 nan 0.000 0.439 455 A N 1.262 124.058 122.820 -0.040 0.000 2.351 455 A HA 0.145 4.465 4.320 0.000 0.000 0.257 455 A C 0.238 177.803 177.584 -0.032 0.000 1.087 455 A CA -0.049 51.965 52.037 -0.037 0.000 0.798 455 A CB 0.407 19.384 19.000 -0.039 0.000 1.033 455 A HN 0.843 nan 8.150 nan 0.000 0.488 456 D N 0.071 120.454 120.400 -0.029 0.000 3.154 456 D HA 0.213 4.854 4.640 0.000 0.000 0.278 456 D C 0.005 176.280 176.300 -0.043 0.000 1.460 456 D CA 0.953 54.938 54.000 -0.025 0.000 1.114 456 D CB 0.182 40.976 40.800 -0.009 0.000 1.151 456 D HN 0.386 nan 8.370 nan 0.000 0.376 457 K N -0.271 120.105 120.400 -0.040 0.000 2.259 457 K HA 0.639 4.959 4.320 0.000 0.000 0.249 457 K C -1.284 175.216 176.600 -0.165 0.000 0.942 457 K CA -0.800 55.413 56.287 -0.123 0.000 0.816 457 K CB 2.727 35.157 32.500 -0.116 0.000 1.155 457 K HN -0.090 nan 8.250 nan 0.000 0.428 458 V N 3.202 122.911 119.914 -0.342 0.000 2.555 458 V HA 0.430 4.550 4.120 0.000 0.000 0.302 458 V C -1.241 174.429 176.094 -0.706 0.000 1.038 458 V CA -0.832 61.202 62.300 -0.444 0.000 0.887 458 V CB 1.036 32.544 31.823 -0.525 0.000 0.991 458 V HN 0.595 nan 8.190 nan 0.000 0.434 459 Y N 3.614 123.627 120.300 -0.479 0.000 2.341 459 Y HA 0.652 5.203 4.550 0.000 0.000 0.338 459 Y C -0.338 175.295 175.900 -0.445 0.000 0.965 459 Y CA -0.548 57.344 58.100 -0.346 0.000 1.108 459 Y CB 1.583 39.913 38.460 -0.216 0.000 1.180 459 Y HN 0.505 nan 8.280 nan 0.000 0.458 460 F N 3.839 123.821 119.950 0.053 0.000 2.422 460 F HA 0.521 5.048 4.527 0.000 0.000 0.333 460 F C -2.122 173.698 175.800 0.032 0.000 1.095 460 F CA -2.843 55.172 58.000 0.025 0.000 1.038 460 F CB 0.945 39.945 39.000 -0.001 0.000 1.156 460 F HN 0.297 nan 8.300 nan 0.000 0.483 461 P HA -0.075 nan 4.420 nan 0.000 0.265 461 P C -0.658 176.715 177.300 0.123 0.000 1.193 461 P CA -0.058 63.114 63.100 0.119 0.000 0.765 461 P CB 0.389 32.146 31.700 0.096 0.000 0.823 462 N N 4.993 123.754 118.700 0.102 0.000 2.408 462 N HA 0.091 4.832 4.740 0.000 0.000 0.257 462 N C -1.704 173.854 175.510 0.080 0.000 1.064 462 N CA -1.956 51.148 53.050 0.090 0.000 0.952 462 N CB 0.725 39.267 38.487 0.093 0.000 1.093 462 N HN 0.114 nan 8.380 nan 0.000 0.490 463 P HA -0.161 nan 4.420 nan 0.000 0.216 463 P C 1.057 178.387 177.300 0.050 0.000 1.153 463 P CA 1.489 64.620 63.100 0.053 0.000 0.858 463 P CB 0.401 32.123 31.700 0.037 0.000 0.789 464 K N -0.055 120.372 120.400 0.045 0.000 2.001 464 K HA -0.111 4.209 4.320 0.000 0.000 0.208 464 K C 2.023 178.641 176.600 0.029 0.000 1.048 464 K CA 1.291 57.598 56.287 0.033 0.000 0.932 464 K CB -0.668 31.847 32.500 0.026 0.000 0.715 464 K HN 0.316 nan 8.250 nan 0.000 0.437 465 E N 0.924 121.156 120.200 0.054 0.000 2.077 465 E HA -0.162 4.188 4.350 0.000 0.000 0.193 465 E C 2.114 178.799 176.600 0.141 0.000 0.989 465 E CA 1.006 57.442 56.400 0.061 0.000 0.800 465 E CB -0.159 29.652 29.700 0.184 0.000 0.746 465 E HN 0.285 nan 8.360 nan 0.000 0.452 466 A N 1.835 124.750 122.820 0.158 0.000 1.892 466 A HA -0.202 4.119 4.320 0.000 0.000 0.218 466 A C 2.455 180.112 177.584 0.121 0.000 1.188 466 A CA 2.021 54.151 52.037 0.155 0.000 0.631 466 A CB -0.715 18.341 19.000 0.092 0.000 0.822 466 A HN 0.306 nan 8.150 nan 0.000 0.447 467 A N -1.136 121.729 122.820 0.074 0.000 1.877 467 A HA -0.106 4.215 4.320 0.000 0.000 0.216 467 A C 2.314 179.922 177.584 0.040 0.000 1.186 467 A CA 2.386 54.457 52.037 0.056 0.000 0.620 467 A CB -1.406 17.616 19.000 0.038 0.000 0.822 467 A HN 0.450 nan 8.150 nan 0.000 0.443 468 T N -1.028 113.512 114.554 -0.023 0.000 2.665 468 T HA -0.200 4.150 4.350 0.000 0.000 0.268 468 T C 1.710 176.359 174.700 -0.085 0.000 1.035 468 T CA 2.062 64.092 62.100 -0.117 0.000 1.151 468 T CB -0.478 68.218 68.868 -0.287 0.000 0.862 468 T HN 0.568 nan 8.240 nan 0.000 0.438 469 Y N 1.069 121.438 120.300 0.114 0.000 2.373 469 Y HA 0.039 4.589 4.550 0.000 0.000 0.293 469 Y C 2.683 178.706 175.900 0.205 0.000 1.129 469 Y CA 0.412 58.628 58.100 0.194 0.000 1.226 469 Y CB -0.413 38.080 38.460 0.054 0.000 1.000 469 Y HN 0.252 nan 8.280 nan 0.000 0.549 470 Q N 0.756 120.702 119.800 0.244 0.000 2.167 470 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 470 Q C 2.119 178.238 176.000 0.199 0.000 0.970 470 Q CA 1.460 57.382 55.803 0.199 0.000 0.855 470 Q CB 0.027 28.843 28.738 0.130 0.000 0.911 470 Q HN 0.417 nan 8.270 nan 0.000 0.438 471 K N -0.361 120.131 120.400 0.154 0.000 2.243 471 K HA -0.076 4.245 4.320 0.000 0.000 0.201 471 K C 1.762 178.438 176.600 0.127 0.000 1.051 471 K CA 0.448 56.805 56.287 0.116 0.000 0.970 471 K CB 0.119 32.663 32.500 0.074 0.000 0.755 471 K HN 0.215 nan 8.250 nan 0.000 0.465 472 L N 0.389 121.722 121.223 0.184 0.000 2.375 472 L HA 0.133 4.473 4.340 0.000 0.000 0.215 472 L C 1.596 178.521 176.870 0.093 0.000 1.108 472 L CA 0.967 55.917 54.840 0.182 0.000 0.830 472 L CB -0.497 41.742 42.059 0.300 0.000 0.959 472 L HN 0.129 nan 8.230 nan 0.000 0.457 473 F N 1.937 121.859 119.950 -0.046 0.000 2.095 473 F HA -0.049 4.478 4.527 0.000 0.000 0.298 473 F C -0.637 175.103 175.800 -0.100 0.000 1.104 473 F CA 1.120 58.964 58.000 -0.259 0.000 1.232 473 F CB -1.691 37.305 39.000 -0.007 0.000 0.987 473 F HN 0.155 nan 8.300 nan 0.000 0.475 474 P HA -0.171 nan 4.420 nan 0.000 0.219 474 P C 1.928 179.121 177.300 -0.179 0.000 1.146 474 P CA 1.157 64.143 63.100 -0.191 0.000 0.808 474 P CB -0.138 31.540 31.700 -0.038 0.000 0.779 475 L N -1.618 119.539 121.223 -0.111 0.000 2.109 475 L HA -0.103 4.237 4.340 0.000 0.000 0.207 475 L C 2.304 179.105 176.870 -0.116 0.000 1.086 475 L CA 1.575 56.369 54.840 -0.077 0.000 0.760 475 L CB -1.597 40.456 42.059 -0.010 0.000 0.910 475 L HN -0.080 nan 8.230 nan 0.000 0.437 476 Y N -0.508 119.598 120.300 -0.323 0.000 2.165 476 Y HA -0.337 4.214 4.550 0.000 0.000 0.286 476 Y C 2.590 178.289 175.900 -0.335 0.000 1.155 476 Y CA 2.278 60.165 58.100 -0.356 0.000 1.164 476 Y CB -0.545 37.550 38.460 -0.607 0.000 0.978 476 Y HN 0.296 nan 8.280 nan 0.000 0.513 477 C N 0.443 119.574 119.300 -0.283 0.000 2.450 477 C HA -0.098 4.362 4.460 0.000 0.000 0.279 477 C C 2.608 177.477 174.990 -0.202 0.000 1.335 477 C CA 0.729 59.587 59.018 -0.268 0.000 1.749 477 C CB -0.847 26.669 27.740 -0.373 0.000 1.963 477 C HN 0.579 nan 8.230 nan 0.000 0.501 478 E N 1.052 121.146 120.200 -0.178 0.000 2.038 478 E HA -0.164 4.186 4.350 0.000 0.000 0.195 478 E C 2.091 178.610 176.600 -0.134 0.000 1.000 478 E CA 1.289 57.613 56.400 -0.126 0.000 0.803 478 E CB -0.206 29.438 29.700 -0.094 0.000 0.750 478 E HN 0.488 nan 8.360 nan 0.000 0.448 479 I N 1.176 121.644 120.570 -0.171 0.000 2.226 479 I HA -0.247 3.923 4.170 0.000 0.000 0.245 479 I C 2.549 178.554 176.117 -0.187 0.000 1.100 479 I CA 1.039 62.237 61.300 -0.171 0.000 1.374 479 I CB -1.341 36.544 38.000 -0.192 0.000 1.057 479 I HN 0.135 nan 8.210 nan 0.000 0.413 480 R N 1.726 122.065 120.500 -0.268 0.000 2.080 480 R HA -0.205 4.135 4.340 0.000 0.000 0.236 480 R C 1.836 178.097 176.300 -0.066 0.000 1.137 480 R CA 1.916 57.927 56.100 -0.149 0.000 0.943 480 R CB -0.483 29.717 30.300 -0.166 0.000 0.846 480 R HN 0.376 nan 8.270 nan 0.000 0.431 481 N N 0.954 119.601 118.700 -0.088 0.000 2.104 481 N HA -0.150 4.590 4.740 0.000 0.000 0.190 481 N C 1.725 177.186 175.510 -0.082 0.000 1.024 481 N CA 1.678 54.686 53.050 -0.071 0.000 0.853 481 N CB -0.541 37.904 38.487 -0.070 0.000 1.008 481 N HN 0.376 nan 8.380 nan 0.000 0.424 482 A N 0.657 123.422 122.820 -0.091 0.000 1.933 482 A HA -0.030 4.290 4.320 0.000 0.000 0.218 482 A C 2.147 179.660 177.584 -0.118 0.000 1.175 482 A CA 1.006 52.990 52.037 -0.089 0.000 0.628 482 A CB -0.453 18.500 19.000 -0.078 0.000 0.814 482 A HN 0.255 nan 8.150 nan 0.000 0.444 483 L N -1.440 119.695 121.223 -0.147 0.000 2.616 483 L HA 0.157 4.498 4.340 0.000 0.000 0.229 483 L C 2.678 179.249 176.870 -0.499 0.000 1.110 483 L CA 0.405 55.082 54.840 -0.272 0.000 0.884 483 L CB -0.164 41.778 42.059 -0.197 0.000 1.115 483 L HN 0.381 nan 8.230 nan 0.000 0.481 484 A N 0.870 123.535 122.820 -0.259 0.000 1.917 484 A HA -0.243 4.077 4.320 0.000 0.000 0.219 484 A C 2.347 179.782 177.584 -0.248 0.000 1.182 484 A CA 2.068 53.993 52.037 -0.187 0.000 0.633 484 A CB -0.489 18.477 19.000 -0.056 0.000 0.819 484 A HN 0.381 nan 8.150 nan 0.000 0.448 485 A N -1.293 121.404 122.820 -0.206 0.000 2.238 485 A HA 0.241 4.561 4.320 0.000 0.000 0.208 485 A C 2.010 179.498 177.584 -0.161 0.000 1.177 485 A CA 1.239 53.192 52.037 -0.139 0.000 0.804 485 A CB -0.340 18.604 19.000 -0.093 0.000 0.823 485 A HN 0.388 nan 8.150 nan 0.000 0.482 486 S N -1.537 113.980 115.700 -0.305 0.000 2.524 486 S HA 0.070 4.541 4.470 0.000 0.000 0.216 486 S C 1.217 175.816 174.600 -0.000 0.000 0.987 486 S CA 0.004 58.089 58.200 -0.191 0.000 0.909 486 S CB -0.427 62.660 63.200 -0.188 0.000 0.781 486 S HN 0.757 nan 8.310 nan 0.000 0.521 487 Y N 1.330 121.727 120.300 0.162 0.000 2.439 487 Y HA -0.006 4.545 4.550 0.000 0.000 0.292 487 Y C 2.610 178.642 175.900 0.220 0.000 1.130 487 Y CA 0.389 58.622 58.100 0.221 0.000 1.254 487 Y CB -0.384 38.097 38.460 0.035 0.000 1.000 487 Y HN 0.374 nan 8.280 nan 0.000 0.554 488 G N 0.046 108.986 108.800 0.233 0.000 2.421 488 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 488 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 488 G C 1.534 176.507 174.900 0.121 0.000 1.143 488 G CA 0.569 45.756 45.100 0.145 0.000 0.784 488 G HN 0.177 nan 8.290 nan 0.000 0.541 489 K N 0.199 120.648 120.400 0.082 0.000 2.218 489 K HA -0.046 4.275 4.320 0.000 0.000 0.205 489 K C 1.350 177.907 176.600 -0.071 0.000 1.046 489 K CA 0.645 56.907 56.287 -0.041 0.000 0.933 489 K CB -0.525 31.887 32.500 -0.146 0.000 0.728 489 K HN 0.342 nan 8.250 nan 0.000 0.454 490 F N -0.079 119.894 119.950 0.038 0.000 2.754 490 F HA 0.151 4.678 4.527 0.000 0.000 0.303 490 F C 0.670 176.484 175.800 0.024 0.000 1.196 490 F CA 0.127 58.151 58.000 0.039 0.000 1.416 490 F CB 0.197 39.235 39.000 0.063 0.000 1.092 490 F HN -0.104 nan 8.300 nan 0.000 0.541 491 S N 0.000 115.775 115.700 0.125 0.000 2.498 491 S HA 0.000 4.470 4.470 0.000 0.000 0.327 491 S CA 0.000 58.250 58.200 0.083 0.000 1.107 491 S CB 0.000 63.255 63.200 0.091 0.000 0.593 491 S HN 0.000 nan 8.310 nan 0.000 0.517