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 2g09_1_A DATA FIRST_RESID 7 DATA SEQUENCE AVHLKXXPEF QKSSVRIKNP TRVEEIICGL IKGGAAKLQI ITDFDXTLSR DATA SEQUENCE FSYNGKRCPT CHNIIDNCKL VTDECRRKLL QLKEQYYAIE VDPVLTVEEK DATA SEQUENCE FPYXVEWYTK SHGLLIEQGI PKAKLKEIVA DSDVXLKEGY ENFFGKLQQH DATA SEQUENCE GIPVFIFSAG IGDVLEEVIR QAGVYHSNVK VVSNFXDFDE NGVLKGFKGE DATA SEQUENCE LIHVFNKHDG ALKNTDYFSQ LKDNSNIILL GDSQGDLRXA DGVANVEHIL DATA SEQUENCE KIGYLNDRVD ELLEKYXDSY DIVLVKEESL EVVNSILQKT L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.362 177.584 -0.369 0.000 1.274 7 A CA 0.000 51.900 52.037 -0.228 0.000 0.836 7 A CB 0.000 18.868 19.000 -0.221 0.000 0.831 8 V N 3.595 123.243 119.914 -0.443 0.000 2.427 8 V HA 0.571 4.691 4.120 -0.001 0.000 0.286 8 V C -0.627 175.100 176.094 -0.611 0.000 1.034 8 V CA -0.425 61.627 62.300 -0.413 0.000 0.893 8 V CB 1.358 33.025 31.823 -0.261 0.000 0.982 8 V HN 0.829 nan 8.190 nan 0.000 0.452 9 H N 5.655 124.653 119.070 -0.119 0.000 2.906 9 H HA 0.375 4.930 4.556 -0.001 0.000 0.324 9 H C 0.503 175.724 175.328 -0.179 0.000 0.973 9 H CA -0.579 55.397 56.048 -0.120 0.000 1.321 9 H CB 1.882 31.600 29.762 -0.075 0.000 1.535 9 H HN 0.485 nan 8.280 nan 0.000 0.518 10 L N 0.932 122.069 121.223 -0.143 0.000 2.201 10 L HA -0.056 4.284 4.340 -0.001 0.000 0.212 10 L C 1.633 178.449 176.870 -0.091 0.000 1.105 10 L CA 1.094 55.745 54.840 -0.315 0.000 0.775 10 L CB -0.106 41.734 42.059 -0.365 0.000 0.913 10 L HN 0.317 nan 8.230 nan 0.000 0.440 15 E N -0.169 120.119 120.200 0.147 0.000 2.153 15 E HA -0.026 4.323 4.350 -0.001 0.000 0.194 15 E C 1.042 177.650 176.600 0.013 0.000 0.988 15 E CA 1.025 57.470 56.400 0.074 0.000 0.811 15 E CB -0.450 29.291 29.700 0.068 0.000 0.746 15 E HN 0.362 nan 8.360 nan 0.000 0.466 16 F N 0.565 120.520 119.950 0.009 0.000 2.780 16 F HA 0.009 4.536 4.527 -0.001 0.000 0.299 16 F C 1.664 177.467 175.800 0.004 0.000 1.146 16 F CA 0.489 58.492 58.000 0.005 0.000 1.428 16 F CB 0.375 39.381 39.000 0.010 0.000 1.115 16 F HN -0.061 nan 8.300 nan 0.000 0.583 17 Q N 0.123 120.009 119.800 0.144 0.000 2.319 17 Q HA 0.059 4.399 4.340 -0.001 0.000 0.202 17 Q C 0.638 176.661 176.000 0.038 0.000 0.896 17 Q CA 0.106 55.960 55.803 0.085 0.000 0.942 17 Q CB -0.074 28.708 28.738 0.073 0.000 1.083 17 Q HN 0.286 nan 8.270 nan 0.000 0.510 18 K N 1.471 121.879 120.400 0.012 0.000 2.436 18 K HA 0.009 4.328 4.320 -0.001 0.000 0.275 18 K C 1.192 177.781 176.600 -0.017 0.000 0.999 18 K CA 0.368 56.649 56.287 -0.011 0.000 0.980 18 K CB 0.658 33.136 32.500 -0.036 0.000 0.919 18 K HN 0.103 nan 8.250 nan 0.000 0.484 19 S N 0.851 116.543 115.700 -0.014 0.000 2.447 19 S HA -0.143 4.327 4.470 -0.001 0.000 0.233 19 S C 1.651 176.234 174.600 -0.029 0.000 1.006 19 S CA 1.304 59.495 58.200 -0.014 0.000 0.957 19 S CB -0.233 62.962 63.200 -0.010 0.000 0.773 19 S HN 0.684 nan 8.310 nan 0.000 0.507 20 S N 0.795 116.470 115.700 -0.043 0.000 2.474 20 S HA 0.094 4.564 4.470 -0.001 0.000 0.235 20 S C 0.585 175.131 174.600 -0.090 0.000 0.997 20 S CA 0.079 58.241 58.200 -0.063 0.000 0.949 20 S CB -0.723 62.440 63.200 -0.063 0.000 0.766 20 S HN 0.335 nan 8.310 nan 0.000 0.517 21 V N 3.821 123.683 119.914 -0.087 0.000 2.389 21 V HA 0.411 4.530 4.120 -0.001 0.000 0.264 21 V C -0.011 176.056 176.094 -0.044 0.000 1.049 21 V CA -0.383 61.853 62.300 -0.108 0.000 0.932 21 V CB 0.178 31.917 31.823 -0.139 0.000 1.011 21 V HN 0.339 nan 8.190 nan 0.000 0.475 22 R N 5.852 126.326 120.500 -0.042 0.000 2.393 22 R HA 0.670 5.009 4.340 -0.001 0.000 0.315 22 R C -1.011 175.307 176.300 0.029 0.000 0.952 22 R CA -0.541 55.559 56.100 0.000 0.000 0.842 22 R CB 2.091 32.389 30.300 -0.005 0.000 1.163 22 R HN 0.604 nan 8.270 nan 0.000 0.450 23 I N 2.277 122.880 120.570 0.056 0.000 2.500 23 I HA 0.190 4.360 4.170 -0.001 0.000 0.286 23 I C 1.265 177.422 176.117 0.067 0.000 1.063 23 I CA -0.410 60.937 61.300 0.078 0.000 1.062 23 I CB 2.603 40.674 38.000 0.119 0.000 1.223 23 I HN 0.477 nan 8.210 nan 0.000 0.435 24 K N 3.760 124.199 120.400 0.065 0.000 2.057 24 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 24 K C 0.731 177.360 176.600 0.047 0.000 1.050 24 K CA 1.354 57.673 56.287 0.053 0.000 0.935 24 K CB 0.230 32.762 32.500 0.054 0.000 0.715 24 K HN 0.514 nan 8.250 nan 0.000 0.439 25 N N 0.207 118.938 118.700 0.051 0.000 2.790 25 N HA 0.163 4.902 4.740 -0.001 0.000 0.256 25 N C -2.335 173.202 175.510 0.044 0.000 1.409 25 N CA -1.965 51.110 53.050 0.042 0.000 0.799 25 N CB 1.542 40.051 38.487 0.037 0.000 1.170 25 N HN -0.034 nan 8.380 nan 0.000 0.507 26 P HA -0.065 nan 4.420 nan 0.000 0.218 26 P C 1.109 178.417 177.300 0.014 0.000 1.149 26 P CA 1.100 64.222 63.100 0.037 0.000 0.817 26 P CB 0.385 32.107 31.700 0.037 0.000 0.785 27 T N 0.433 114.997 114.554 0.016 0.000 2.708 27 T HA -0.160 4.190 4.350 -0.001 0.000 0.266 27 T C 2.015 176.719 174.700 0.006 0.000 1.037 27 T CA 1.792 63.898 62.100 0.009 0.000 1.146 27 T CB -0.472 68.405 68.868 0.014 0.000 0.865 27 T HN 0.135 nan 8.240 nan 0.000 0.435 28 R N 1.033 121.544 120.500 0.018 0.000 2.081 28 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 28 R C 2.186 178.502 176.300 0.026 0.000 1.131 28 R CA 1.315 57.430 56.100 0.024 0.000 0.960 28 R CB -0.977 29.341 30.300 0.031 0.000 0.856 28 R HN 0.220 nan 8.270 nan 0.000 0.436 29 V N 1.397 121.328 119.914 0.030 0.000 2.332 29 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 29 V C 2.106 178.191 176.094 -0.016 0.000 1.055 29 V CA 2.351 64.672 62.300 0.034 0.000 1.038 29 V CB -0.556 31.309 31.823 0.069 0.000 0.651 29 V HN 0.469 nan 8.190 nan 0.000 0.450 30 E N 0.281 120.451 120.200 -0.050 0.000 2.077 30 E HA -0.276 4.074 4.350 -0.001 0.000 0.193 30 E C 2.217 178.764 176.600 -0.088 0.000 0.989 30 E CA 1.534 57.873 56.400 -0.101 0.000 0.800 30 E CB -0.181 29.451 29.700 -0.112 0.000 0.746 30 E HN 0.894 nan 8.360 nan 0.000 0.452 31 E N 1.134 121.306 120.200 -0.047 0.000 2.106 31 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 31 E C 2.039 178.619 176.600 -0.034 0.000 0.984 31 E CA 0.967 57.346 56.400 -0.036 0.000 0.806 31 E CB -0.328 29.372 29.700 0.001 0.000 0.750 31 E HN 0.255 nan 8.360 nan 0.000 0.458 32 I N 1.077 121.648 120.570 0.003 0.000 2.179 32 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 32 I C 2.528 178.595 176.117 -0.083 0.000 1.088 32 I CA 1.138 62.452 61.300 0.023 0.000 1.357 32 I CB -0.221 37.825 38.000 0.076 0.000 1.051 32 I HN 0.160 nan 8.210 nan 0.000 0.409 33 I N -0.108 120.421 120.570 -0.067 0.000 2.252 33 I HA -0.344 3.825 4.170 -0.001 0.000 0.245 33 I C 2.863 178.897 176.117 -0.138 0.000 1.102 33 I CA 0.956 62.207 61.300 -0.082 0.000 1.385 33 I CB -0.450 37.507 38.000 -0.073 0.000 1.064 33 I HN 0.459 nan 8.210 nan 0.000 0.414 34 C N 1.479 120.685 119.300 -0.157 0.000 2.385 34 C HA -0.206 4.253 4.460 -0.001 0.000 0.275 34 C C 3.012 177.860 174.990 -0.238 0.000 1.207 34 C CA 1.614 60.529 59.018 -0.171 0.000 1.760 34 C CB -1.575 26.078 27.740 -0.146 0.000 2.051 34 C HN 0.655 nan 8.230 nan 0.000 0.467 35 G N 0.042 108.586 108.800 -0.428 0.000 2.418 35 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.217 35 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.217 35 G C 1.604 176.208 174.900 -0.493 0.000 1.158 35 G CA 1.005 45.601 45.100 -0.839 0.000 0.771 35 G HN 0.609 nan 8.290 nan 0.000 0.545 36 L N 0.022 121.057 121.223 -0.313 0.000 2.012 36 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 36 L C 2.881 179.698 176.870 -0.089 0.000 1.073 36 L CA 0.972 55.742 54.840 -0.118 0.000 0.748 36 L CB -0.462 41.568 42.059 -0.049 0.000 0.891 36 L HN 0.205 nan 8.230 nan 0.000 0.431 37 I N -0.237 120.271 120.570 -0.102 0.000 2.179 37 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 37 I C 2.606 178.682 176.117 -0.069 0.000 1.088 37 I CA 1.362 62.615 61.300 -0.077 0.000 1.357 37 I CB -0.292 37.660 38.000 -0.079 0.000 1.051 37 I HN 0.169 nan 8.210 nan 0.000 0.409 38 K N 0.679 121.027 120.400 -0.087 0.000 2.074 38 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 38 K C 2.054 178.637 176.600 -0.028 0.000 1.048 38 K CA 1.671 57.924 56.287 -0.057 0.000 0.926 38 K CB -0.465 31.997 32.500 -0.063 0.000 0.713 38 K HN 0.472 nan 8.250 nan 0.000 0.444 39 G N -0.190 108.595 108.800 -0.024 0.000 2.511 39 G HA2 0.139 4.099 3.960 -0.001 0.000 0.217 39 G HA3 0.139 4.099 3.960 -0.001 0.000 0.217 39 G C 0.712 175.612 174.900 -0.000 0.000 1.133 39 G CA 0.455 45.559 45.100 0.007 0.000 0.792 39 G HN 0.568 nan 8.290 nan 0.000 0.539 40 G N -0.181 108.608 108.800 -0.019 0.000 2.633 40 G HA2 0.059 4.019 3.960 -0.001 0.000 0.263 40 G HA3 0.059 4.019 3.960 -0.001 0.000 0.263 40 G C 1.360 176.249 174.900 -0.019 0.000 1.310 40 G CA 0.973 46.057 45.100 -0.027 0.000 0.914 40 G HN 1.202 nan 8.290 nan 0.000 0.569 41 A N -0.923 121.883 122.820 -0.024 0.000 1.908 41 A HA 0.219 4.538 4.320 -0.001 0.000 0.218 41 A C 3.059 180.659 177.584 0.026 0.000 1.181 41 A CA 3.656 55.693 52.037 -0.001 0.000 0.627 41 A CB -1.080 17.945 19.000 0.042 0.000 0.818 41 A HN 2.411 nan 8.150 nan 0.000 0.445 42 A N -0.728 122.108 122.820 0.026 0.000 2.024 42 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 42 A C 1.984 179.584 177.584 0.026 0.000 1.164 42 A CA 1.889 53.943 52.037 0.027 0.000 0.643 42 A CB -0.296 18.717 19.000 0.022 0.000 0.806 42 A HN 0.568 nan 8.150 nan 0.000 0.451 43 K N -1.725 118.693 120.400 0.030 0.000 2.358 43 K HA 0.287 4.607 4.320 -0.001 0.000 0.200 43 K C -0.355 176.275 176.600 0.050 0.000 1.030 43 K CA -0.386 55.924 56.287 0.039 0.000 1.097 43 K CB 0.306 32.834 32.500 0.047 0.000 0.862 43 K HN 0.346 nan 8.250 nan 0.000 0.534 44 L N 2.485 123.736 121.223 0.046 0.000 2.326 44 L HA 0.158 4.497 4.340 -0.001 0.000 0.278 44 L C -0.528 176.390 176.870 0.079 0.000 1.092 44 L CA 0.261 55.137 54.840 0.059 0.000 0.810 44 L CB 0.767 42.849 42.059 0.039 0.000 1.153 44 L HN 0.131 nan 8.230 nan 0.000 0.439 45 Q N 4.225 124.091 119.800 0.111 0.000 2.456 45 Q HA 0.651 4.991 4.340 -0.001 0.000 0.284 45 Q C -1.667 174.450 176.000 0.195 0.000 1.061 45 Q CA -1.013 54.884 55.803 0.157 0.000 0.799 45 Q CB 2.202 31.051 28.738 0.184 0.000 1.445 45 Q HN 0.413 nan 8.270 nan 0.000 0.411 46 I N 1.998 122.714 120.570 0.244 0.000 2.474 46 I HA 0.516 4.685 4.170 -0.001 0.000 0.294 46 I C -0.484 175.861 176.117 0.381 0.000 1.005 46 I CA -0.986 60.480 61.300 0.276 0.000 1.113 46 I CB 1.387 39.531 38.000 0.239 0.000 1.289 46 I HN 0.710 nan 8.210 nan 0.000 0.436 47 I N 4.087 124.887 120.570 0.382 0.000 2.447 47 I HA 0.432 4.601 4.170 -0.001 0.000 0.287 47 I C -0.191 176.170 176.117 0.406 0.000 1.023 47 I CA -0.220 61.367 61.300 0.479 0.000 1.083 47 I CB 2.353 40.625 38.000 0.454 0.000 1.245 47 I HN 0.548 nan 8.210 nan 0.000 0.434 48 T N 4.337 119.139 114.554 0.413 0.000 2.923 48 T HA 0.286 4.636 4.350 -0.001 0.000 0.311 48 T C -1.121 173.749 174.700 0.284 0.000 1.183 48 T CA -0.727 61.562 62.100 0.315 0.000 1.020 48 T CB 1.463 70.505 68.868 0.291 0.000 1.165 48 T HN 0.740 nan 8.240 nan 0.000 0.482 49 D N 2.183 122.707 120.400 0.206 0.000 2.478 49 D HA 0.248 4.887 4.640 -0.001 0.000 0.274 49 D C 0.465 176.874 176.300 0.181 0.000 1.234 49 D CA -0.504 53.596 54.000 0.167 0.000 1.069 49 D CB 0.833 41.687 40.800 0.090 0.000 1.113 49 D HN 0.431 nan 8.370 nan 0.000 0.571 50 F N 0.064 120.021 119.950 0.012 0.000 2.515 50 F HA 0.128 4.655 4.527 -0.001 0.000 0.267 50 F C 0.848 176.621 175.800 -0.046 0.000 0.923 50 F CA 0.048 58.040 58.000 -0.013 0.000 1.107 50 F CB -0.065 38.913 39.000 -0.037 0.000 1.175 50 F HN 0.118 nan 8.300 nan 0.000 0.742 54 L N 2.191 123.097 121.223 -0.528 0.000 2.298 54 L HA 0.330 4.670 4.340 -0.001 0.000 0.209 54 L C 1.208 177.724 176.870 -0.591 0.000 1.084 54 L CA 0.487 55.007 54.840 -0.533 0.000 0.816 54 L CB 0.013 41.834 42.059 -0.397 0.000 0.967 54 L HN 0.311 nan 8.230 nan 0.000 0.460 55 S N -0.095 115.149 115.700 -0.759 0.000 2.654 55 S HA 0.435 4.904 4.470 -0.001 0.000 0.283 55 S C 0.085 174.480 174.600 -0.342 0.000 1.180 55 S CA -0.851 57.026 58.200 -0.539 0.000 1.021 55 S CB 1.472 64.331 63.200 -0.569 0.000 1.018 55 S HN 0.091 nan 8.310 nan 0.000 0.532 56 R N 0.389 120.755 120.500 -0.223 0.000 2.594 56 R HA 0.217 4.557 4.340 -0.001 0.000 0.272 56 R C 0.500 176.773 176.300 -0.045 0.000 1.074 56 R CA -0.211 55.821 56.100 -0.113 0.000 1.105 56 R CB 0.196 30.463 30.300 -0.054 0.000 1.008 56 R HN 0.809 nan 8.270 nan 0.000 0.472 57 F N 1.010 120.891 119.950 -0.116 0.000 2.187 57 F HA -0.021 4.506 4.527 -0.001 0.000 0.295 57 F C 0.726 176.505 175.800 -0.035 0.000 1.091 57 F CA 0.861 58.814 58.000 -0.078 0.000 1.308 57 F CB 0.388 39.348 39.000 -0.066 0.000 1.030 57 F HN 0.510 nan 8.300 nan 0.000 0.487 58 S N -1.763 113.956 115.700 0.032 0.000 2.596 58 S HA 0.470 4.940 4.470 -0.001 0.000 0.270 58 S C -1.832 172.853 174.600 0.143 0.000 1.155 58 S CA -0.569 57.610 58.200 -0.034 0.000 0.827 58 S CB 1.788 64.967 63.200 -0.035 0.000 1.130 58 S HN 0.187 nan 8.310 nan 0.000 0.467 59 Y N 1.404 121.669 120.300 -0.059 0.000 2.362 59 Y HA 0.409 4.959 4.550 -0.001 0.000 0.326 59 Y C -0.440 175.442 175.900 -0.030 0.000 1.083 59 Y CA -0.454 57.626 58.100 -0.034 0.000 1.073 59 Y CB 1.148 39.584 38.460 -0.041 0.000 1.211 59 Y HN 0.944 nan 8.280 nan 0.000 0.433 60 N N 3.664 122.154 118.700 -0.351 0.000 2.727 60 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 60 N C 0.914 176.364 175.510 -0.100 0.000 1.048 60 N CA 1.861 54.761 53.050 -0.248 0.000 0.714 60 N CB -1.237 37.093 38.487 -0.262 0.000 0.959 60 N HN 1.427 nan 8.380 nan 0.000 0.544 61 G N -1.821 106.941 108.800 -0.063 0.000 2.168 61 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.263 61 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.263 61 G C 0.029 174.910 174.900 -0.031 0.000 0.977 61 G CA 0.942 46.023 45.100 -0.030 0.000 0.659 61 G HN 0.696 nan 8.290 nan 0.000 0.533 62 K N 0.498 120.879 120.400 -0.032 0.000 2.323 62 K HA 0.641 4.960 4.320 -0.001 0.000 0.259 62 K C 0.541 177.091 176.600 -0.082 0.000 0.947 62 K CA -0.984 55.278 56.287 -0.042 0.000 0.819 62 K CB 0.642 33.134 32.500 -0.012 0.000 1.109 62 K HN 0.213 nan 8.250 nan 0.000 0.429 63 R N 3.073 123.475 120.500 -0.163 0.000 2.489 63 R HA 0.153 4.493 4.340 -0.001 0.000 0.287 63 R C -0.352 175.816 176.300 -0.220 0.000 1.053 63 R CA -0.240 55.676 56.100 -0.307 0.000 1.036 63 R CB 0.201 30.250 30.300 -0.417 0.000 0.966 63 R HN 0.689 nan 8.270 nan 0.000 0.432 64 C N 5.348 124.507 119.300 -0.235 0.000 2.604 64 C HA 0.305 4.765 4.460 -0.001 0.000 0.396 64 C C -1.596 173.297 174.990 -0.162 0.000 1.282 64 C CA -1.140 57.784 59.018 -0.157 0.000 2.292 64 C CB 0.305 27.964 27.740 -0.135 0.000 2.633 64 C HN 0.625 nan 8.230 nan 0.000 0.620 65 P HA 0.218 nan 4.420 nan 0.000 0.279 65 P C -0.090 177.174 177.300 -0.059 0.000 1.239 65 P CA 0.159 63.210 63.100 -0.083 0.000 0.789 65 P CB 0.551 32.217 31.700 -0.057 0.000 0.933 66 T N -0.537 113.989 114.554 -0.047 0.000 2.748 66 T HA 0.040 4.389 4.350 -0.001 0.000 0.304 66 T C 1.447 176.158 174.700 0.019 0.000 1.041 66 T CA -0.332 61.765 62.100 -0.005 0.000 1.033 66 T CB -0.411 68.439 68.868 -0.029 0.000 0.995 66 T HN 0.449 nan 8.240 nan 0.000 0.536 67 C N 0.497 119.823 119.300 0.044 0.000 2.413 67 C HA -0.089 4.371 4.460 -0.001 0.000 0.277 67 C C 2.611 177.585 174.990 -0.026 0.000 1.265 67 C CA 0.975 59.984 59.018 -0.015 0.000 1.752 67 C CB -1.889 25.800 27.740 -0.085 0.000 1.998 67 C HN 1.006 nan 8.230 nan 0.000 0.489 68 H N 1.170 120.181 119.070 -0.099 0.000 2.352 68 H HA -0.098 4.458 4.556 -0.001 0.000 0.299 68 H C 1.900 177.181 175.328 -0.079 0.000 1.097 68 H CA 1.891 57.875 56.048 -0.106 0.000 1.311 68 H CB -0.497 29.151 29.762 -0.189 0.000 1.377 68 H HN 0.615 nan 8.280 nan 0.000 0.504 69 N N -0.091 118.662 118.700 0.089 0.000 2.223 69 N HA -0.097 4.643 4.740 -0.001 0.000 0.185 69 N C 2.134 177.645 175.510 0.002 0.000 1.016 69 N CA 0.774 53.848 53.050 0.040 0.000 0.863 69 N CB 0.119 38.599 38.487 -0.012 0.000 0.983 69 N HN 0.297 nan 8.380 nan 0.000 0.429 70 I N 1.087 121.646 120.570 -0.019 0.000 2.208 70 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 70 I C 1.832 177.925 176.117 -0.040 0.000 1.097 70 I CA 0.914 62.192 61.300 -0.036 0.000 1.363 70 I CB -0.199 37.772 38.000 -0.048 0.000 1.051 70 I HN 0.181 nan 8.210 nan 0.000 0.413 71 I N 0.375 120.910 120.570 -0.058 0.000 2.286 71 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 71 I C 2.114 178.214 176.117 -0.027 0.000 1.104 71 I CA 1.424 62.686 61.300 -0.063 0.000 1.397 71 I CB -1.485 36.443 38.000 -0.121 0.000 1.072 71 I HN 0.230 nan 8.210 nan 0.000 0.417 72 D N 1.466 121.869 120.400 0.005 0.000 2.133 72 D HA -0.191 4.448 4.640 -0.001 0.000 0.195 72 D C 1.608 177.920 176.300 0.020 0.000 0.997 72 D CA 1.268 55.294 54.000 0.045 0.000 0.840 72 D CB -0.356 40.497 40.800 0.089 0.000 0.947 72 D HN 0.327 nan 8.370 nan 0.000 0.452 73 N N -0.076 118.627 118.700 0.005 0.000 2.280 73 N HA 0.018 4.757 4.740 -0.001 0.000 0.192 73 N C 0.600 176.105 175.510 -0.009 0.000 1.109 73 N CA -0.033 53.015 53.050 -0.004 0.000 0.855 73 N CB 0.007 38.487 38.487 -0.013 0.000 0.974 73 N HN 0.352 nan 8.380 nan 0.000 0.482 74 C N 1.162 120.456 119.300 -0.011 0.000 2.553 74 C HA 0.272 4.731 4.460 -0.001 0.000 0.345 74 C C 2.043 177.028 174.990 -0.009 0.000 1.369 74 C CA -0.846 58.163 59.018 -0.014 0.000 2.447 74 C CB 0.753 28.480 27.740 -0.020 0.000 2.358 74 C HN 0.444 nan 8.230 nan 0.000 0.676 75 K N 0.564 120.958 120.400 -0.011 0.000 2.365 75 K HA 0.006 4.326 4.320 -0.001 0.000 0.199 75 K C 1.344 177.941 176.600 -0.005 0.000 1.045 75 K CA 1.349 57.631 56.287 -0.008 0.000 0.962 75 K CB -0.381 32.113 32.500 -0.010 0.000 0.759 75 K HN 0.771 nan 8.250 nan 0.000 0.469 76 L N 1.532 122.752 121.223 -0.006 0.000 2.554 76 L HA 0.109 4.448 4.340 -0.001 0.000 0.226 76 L C 0.120 176.992 176.870 0.004 0.000 1.137 76 L CA -0.231 54.608 54.840 -0.002 0.000 0.863 76 L CB 0.481 42.537 42.059 -0.004 0.000 0.985 76 L HN -0.034 nan 8.230 nan 0.000 0.451 77 V N -0.332 119.585 119.914 0.005 0.000 2.435 77 V HA 0.235 4.355 4.120 -0.001 0.000 0.290 77 V C 0.554 176.655 176.094 0.012 0.000 1.030 77 V CA -0.768 61.539 62.300 0.012 0.000 0.881 77 V CB 1.587 33.419 31.823 0.015 0.000 0.983 77 V HN 0.254 nan 8.190 nan 0.000 0.445 78 T N -0.019 114.545 114.554 0.016 0.000 2.828 78 T HA 0.150 4.500 4.350 -0.001 0.000 0.290 78 T C 0.745 175.455 174.700 0.016 0.000 1.019 78 T CA -0.401 61.707 62.100 0.015 0.000 1.031 78 T CB 0.876 69.754 68.868 0.016 0.000 1.001 78 T HN 0.569 nan 8.240 nan 0.000 0.531 79 D N 0.082 120.490 120.400 0.013 0.000 2.144 79 D HA -0.066 4.574 4.640 -0.001 0.000 0.199 79 D C 2.030 178.340 176.300 0.017 0.000 0.984 79 D CA 0.895 54.902 54.000 0.013 0.000 0.834 79 D CB -0.076 40.730 40.800 0.009 0.000 0.955 79 D HN 0.590 nan 8.370 nan 0.000 0.465 80 E N 0.116 120.327 120.200 0.018 0.000 2.106 80 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 80 E C 2.177 178.794 176.600 0.029 0.000 0.984 80 E CA 0.180 56.593 56.400 0.021 0.000 0.806 80 E CB -0.533 29.178 29.700 0.020 0.000 0.750 80 E HN 0.243 nan 8.360 nan 0.000 0.458 81 C N 0.618 119.938 119.300 0.032 0.000 2.429 81 C HA -0.059 4.401 4.460 -0.001 0.000 0.277 81 C C 2.717 177.736 174.990 0.049 0.000 1.262 81 C CA 0.716 59.761 59.018 0.043 0.000 1.733 81 C CB -0.722 27.044 27.740 0.044 0.000 2.010 81 C HN 0.356 nan 8.230 nan 0.000 0.483 82 R N -0.143 120.381 120.500 0.039 0.000 2.120 82 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 82 R C 2.564 178.885 176.300 0.035 0.000 1.123 82 R CA 1.379 57.502 56.100 0.039 0.000 0.975 82 R CB -0.412 29.904 30.300 0.026 0.000 0.866 82 R HN 0.575 nan 8.270 nan 0.000 0.446 83 R N 1.229 121.746 120.500 0.029 0.000 2.083 83 R HA -0.176 4.163 4.340 -0.001 0.000 0.237 83 R C 1.725 178.044 176.300 0.032 0.000 1.137 83 R CA 1.858 57.972 56.100 0.024 0.000 0.951 83 R CB 0.071 30.383 30.300 0.019 0.000 0.851 83 R HN 0.064 nan 8.270 nan 0.000 0.434 84 K N 0.038 120.463 120.400 0.043 0.000 2.103 84 K HA -0.057 4.262 4.320 -0.001 0.000 0.204 84 K C 2.075 178.720 176.600 0.075 0.000 1.052 84 K CA 1.130 57.450 56.287 0.055 0.000 0.945 84 K CB -0.072 32.464 32.500 0.060 0.000 0.722 84 K HN 0.154 nan 8.250 nan 0.000 0.443 85 L N 0.630 121.903 121.223 0.084 0.000 2.083 85 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 85 L C 2.293 179.222 176.870 0.098 0.000 1.083 85 L CA 0.607 55.513 54.840 0.110 0.000 0.752 85 L CB -0.314 41.811 42.059 0.111 0.000 0.899 85 L HN 0.173 nan 8.230 nan 0.000 0.433 86 L N -0.636 120.622 121.223 0.058 0.000 2.072 86 L HA -0.189 4.150 4.340 -0.001 0.000 0.205 86 L C 2.537 179.415 176.870 0.014 0.000 1.079 86 L CA 1.647 56.506 54.840 0.032 0.000 0.752 86 L CB -0.432 41.636 42.059 0.015 0.000 0.906 86 L HN 0.219 nan 8.230 nan 0.000 0.436 87 Q N -0.715 119.095 119.800 0.016 0.000 2.050 87 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 87 Q C 2.321 178.309 176.000 -0.020 0.000 0.980 87 Q CA 1.959 57.758 55.803 -0.005 0.000 0.840 87 Q CB -0.331 28.410 28.738 0.005 0.000 0.898 87 Q HN 0.510 nan 8.270 nan 0.000 0.424 88 L N 0.878 122.125 121.223 0.040 0.000 2.013 88 L HA -0.271 4.069 4.340 -0.001 0.000 0.212 88 L C 2.705 179.481 176.870 -0.156 0.000 1.073 88 L CA 1.357 56.243 54.840 0.076 0.000 0.753 88 L CB -0.578 41.613 42.059 0.221 0.000 0.890 88 L HN 0.245 nan 8.230 nan 0.000 0.432 89 K N 0.587 120.936 120.400 -0.084 0.000 2.026 89 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 89 K C 1.829 178.281 176.600 -0.246 0.000 1.048 89 K CA 1.654 57.832 56.287 -0.182 0.000 0.929 89 K CB -0.066 32.502 32.500 0.112 0.000 0.713 89 K HN 0.428 nan 8.250 nan 0.000 0.439 90 E N 0.445 120.568 120.200 -0.128 0.000 2.051 90 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 90 E C 2.314 178.821 176.600 -0.156 0.000 0.991 90 E CA 1.269 57.613 56.400 -0.092 0.000 0.799 90 E CB -0.052 29.613 29.700 -0.059 0.000 0.748 90 E HN 0.443 nan 8.360 nan 0.000 0.449 91 Q N -0.178 119.483 119.800 -0.231 0.000 2.020 91 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 91 Q C 1.954 177.676 176.000 -0.463 0.000 0.982 91 Q CA 1.512 57.112 55.803 -0.340 0.000 0.838 91 Q CB -0.211 28.266 28.738 -0.436 0.000 0.899 91 Q HN 0.360 nan 8.270 nan 0.000 0.423 92 Y N -1.242 118.750 120.300 -0.512 0.000 2.337 92 Y HA -0.179 4.370 4.550 -0.001 0.000 0.293 92 Y C 2.057 177.567 175.900 -0.650 0.000 1.123 92 Y CA 0.790 58.497 58.100 -0.654 0.000 1.201 92 Y CB -0.273 37.554 38.460 -1.056 0.000 1.011 92 Y HN 0.186 nan 8.280 nan 0.000 0.545 93 Y N 0.352 120.220 120.300 -0.721 0.000 2.274 93 Y HA -0.188 4.362 4.550 -0.001 0.000 0.290 93 Y C 2.365 178.186 175.900 -0.132 0.000 1.145 93 Y CA 0.842 58.746 58.100 -0.326 0.000 1.203 93 Y CB -0.553 37.798 38.460 -0.182 0.000 0.984 93 Y HN 0.056 nan 8.280 nan 0.000 0.533 94 A N 0.232 122.932 122.820 -0.200 0.000 1.940 94 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 94 A C 2.147 179.586 177.584 -0.241 0.000 1.176 94 A CA 1.850 53.758 52.037 -0.215 0.000 0.631 94 A CB -0.837 18.072 19.000 -0.152 0.000 0.814 94 A HN 0.464 nan 8.150 nan 0.000 0.446 95 I N -0.285 120.136 120.570 -0.248 0.000 2.286 95 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 95 I C 2.393 178.426 176.117 -0.140 0.000 1.104 95 I CA 1.638 62.769 61.300 -0.282 0.000 1.397 95 I CB -1.423 36.312 38.000 -0.442 0.000 1.072 95 I HN 0.571 nan 8.210 nan 0.000 0.417 96 E N 1.130 121.305 120.200 -0.041 0.000 2.097 96 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 96 E C 1.910 178.521 176.600 0.019 0.000 1.000 96 E CA 2.206 58.682 56.400 0.126 0.000 0.804 96 E CB 0.142 29.936 29.700 0.156 0.000 0.740 96 E HN 0.390 nan 8.360 nan 0.000 0.454 97 V N -1.311 118.455 119.914 -0.248 0.000 3.649 97 V HA 0.098 4.217 4.120 -0.001 0.000 0.275 97 V C 0.556 176.577 176.094 -0.122 0.000 1.281 97 V CA 0.108 62.282 62.300 -0.210 0.000 1.143 97 V CB -0.031 31.558 31.823 -0.389 0.000 0.892 97 V HN 0.072 nan 8.190 nan 0.000 0.441 98 D N 3.135 123.462 120.400 -0.122 0.000 2.382 98 D HA 0.112 4.751 4.640 -0.001 0.000 0.259 98 D C -1.171 175.086 176.300 -0.073 0.000 1.224 98 D CA -1.033 52.901 54.000 -0.109 0.000 0.894 98 D CB 2.050 42.762 40.800 -0.146 0.000 1.127 98 D HN 0.275 nan 8.370 nan 0.000 0.487 99 P HA -0.099 nan 4.420 nan 0.000 0.229 99 P C 1.349 178.625 177.300 -0.040 0.000 1.160 99 P CA 0.195 63.274 63.100 -0.036 0.000 0.777 99 P CB 0.557 32.241 31.700 -0.026 0.000 0.814 100 V N -0.538 119.347 119.914 -0.048 0.000 2.599 100 V HA 0.056 4.175 4.120 -0.001 0.000 0.245 100 V C 1.265 177.331 176.094 -0.046 0.000 1.046 100 V CA 0.467 62.742 62.300 -0.042 0.000 1.065 100 V CB -0.554 31.246 31.823 -0.038 0.000 0.703 100 V HN -0.098 nan 8.190 nan 0.000 0.464 101 L N 2.123 123.309 121.223 -0.063 0.000 2.453 101 L HA 0.211 4.551 4.340 -0.001 0.000 0.272 101 L C 0.876 177.706 176.870 -0.068 0.000 1.182 101 L CA 0.302 55.105 54.840 -0.061 0.000 0.858 101 L CB 0.957 42.958 42.059 -0.095 0.000 1.120 101 L HN 0.401 nan 8.230 nan 0.000 0.474 102 T N -0.443 114.078 114.554 -0.055 0.000 2.860 102 T HA 0.045 4.394 4.350 -0.001 0.000 0.299 102 T C 1.128 175.759 174.700 -0.114 0.000 1.045 102 T CA -0.628 61.427 62.100 -0.075 0.000 1.071 102 T CB 1.547 70.379 68.868 -0.060 0.000 0.985 102 T HN 0.378 nan 8.240 nan 0.000 0.537 103 V N 1.595 121.406 119.914 -0.172 0.000 2.392 103 V HA -0.159 3.961 4.120 -0.001 0.000 0.249 103 V C 2.399 178.449 176.094 -0.074 0.000 1.059 103 V CA 2.353 64.464 62.300 -0.316 0.000 1.051 103 V CB -0.981 30.636 31.823 -0.343 0.000 0.658 103 V HN 0.985 nan 8.190 nan 0.000 0.455 104 E N 0.167 120.325 120.200 -0.070 0.000 2.051 104 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 104 E C 2.113 178.731 176.600 0.031 0.000 0.991 104 E CA 1.788 58.100 56.400 -0.147 0.000 0.799 104 E CB -0.320 29.244 29.700 -0.228 0.000 0.748 104 E HN 0.714 nan 8.360 nan 0.000 0.449 105 E N 0.624 120.851 120.200 0.045 0.000 2.209 105 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 105 E C 1.598 178.369 176.600 0.284 0.000 0.993 105 E CA 0.915 57.395 56.400 0.134 0.000 0.819 105 E CB -0.011 29.745 29.700 0.093 0.000 0.745 105 E HN 0.190 nan 8.360 nan 0.000 0.477 106 K N -0.318 120.220 120.400 0.230 0.000 2.366 106 K HA -0.048 4.272 4.320 -0.001 0.000 0.198 106 K C 1.532 178.408 176.600 0.459 0.000 1.044 106 K CA 0.303 56.776 56.287 0.310 0.000 0.973 106 K CB 0.005 32.572 32.500 0.110 0.000 0.767 106 K HN 0.034 nan 8.250 nan 0.000 0.475 107 F N 2.196 122.261 119.950 0.191 0.000 2.043 107 F HA -0.198 4.329 4.527 -0.001 0.000 0.297 107 F C -0.615 175.223 175.800 0.063 0.000 1.118 107 F CA 1.297 59.392 58.000 0.158 0.000 1.202 107 F CB -1.492 37.611 39.000 0.171 0.000 0.965 107 F HN 0.074 nan 8.300 nan 0.000 0.482 108 P HA -0.185 nan 4.420 nan 0.000 0.218 108 P C 0.431 177.773 177.300 0.069 0.000 1.149 108 P CA 1.317 64.481 63.100 0.107 0.000 0.817 108 P CB -0.282 31.434 31.700 0.027 0.000 0.785 112 E N 0.009 120.146 120.200 -0.105 0.000 2.038 112 E HA -0.283 4.066 4.350 -0.001 0.000 0.195 112 E C 1.776 178.206 176.600 -0.284 0.000 1.000 112 E CA 2.269 58.585 56.400 -0.139 0.000 0.803 112 E CB -0.121 29.541 29.700 -0.062 0.000 0.750 112 E HN 0.668 nan 8.360 nan 0.000 0.448 113 W N 1.044 121.842 121.300 -0.837 0.000 2.315 113 W HA -0.258 4.402 4.660 -0.001 0.000 0.323 113 W C 1.860 178.145 176.519 -0.391 0.000 1.233 113 W CA 1.531 58.370 57.345 -0.844 0.000 1.267 113 W CB -1.019 28.025 29.460 -0.694 0.000 1.160 113 W HN 0.135 nan 8.180 nan 0.000 0.474 114 Y N 0.435 120.432 120.300 -0.505 0.000 2.224 114 Y HA -0.192 4.357 4.550 -0.001 0.000 0.289 114 Y C 2.813 178.293 175.900 -0.699 0.000 1.146 114 Y CA 2.316 59.946 58.100 -0.784 0.000 1.182 114 Y CB -1.331 36.691 38.460 -0.731 0.000 0.983 114 Y HN -0.154 nan 8.280 nan 0.000 0.524 115 T N -0.194 114.245 114.554 -0.190 0.000 2.746 115 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 115 T C 1.852 176.539 174.700 -0.021 0.000 1.039 115 T CA 1.582 63.638 62.100 -0.074 0.000 1.142 115 T CB -0.143 68.717 68.868 -0.013 0.000 0.866 115 T HN 0.273 nan 8.240 nan 0.000 0.444 116 K N 1.189 121.573 120.400 -0.027 0.000 2.062 116 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 116 K C 2.840 179.482 176.600 0.070 0.000 1.051 116 K CA 1.506 57.820 56.287 0.044 0.000 0.941 116 K CB -0.135 32.410 32.500 0.075 0.000 0.719 116 K HN 0.394 nan 8.250 nan 0.000 0.440 117 S N 0.181 115.890 115.700 0.016 0.000 2.371 117 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 117 S C 1.803 176.534 174.600 0.218 0.000 1.029 117 S CA 0.876 59.119 58.200 0.073 0.000 0.978 117 S CB -0.647 62.466 63.200 -0.144 0.000 0.833 117 S HN 0.384 nan 8.310 nan 0.000 0.466 118 H N 1.183 120.284 119.070 0.052 0.000 2.352 118 H HA 0.006 4.561 4.556 -0.001 0.000 0.299 118 H C 2.542 177.947 175.328 0.127 0.000 1.097 118 H CA 0.647 56.705 56.048 0.015 0.000 1.311 118 H CB -0.513 29.082 29.762 -0.277 0.000 1.377 118 H HN 0.595 nan 8.280 nan 0.000 0.504 119 G N 0.652 109.583 108.800 0.218 0.000 2.432 119 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 119 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 119 G C 1.654 176.631 174.900 0.130 0.000 1.135 119 G CA 0.466 45.661 45.100 0.158 0.000 0.767 119 G HN 0.228 nan 8.290 nan 0.000 0.550 120 L N -0.120 121.182 121.223 0.131 0.000 2.056 120 L HA 0.034 4.374 4.340 -0.001 0.000 0.207 120 L C 2.883 179.814 176.870 0.101 0.000 1.078 120 L CA 0.473 55.379 54.840 0.110 0.000 0.749 120 L CB -0.361 41.768 42.059 0.116 0.000 0.901 120 L HN 0.197 nan 8.230 nan 0.000 0.433 121 L N -0.380 120.915 121.223 0.119 0.000 2.046 121 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 121 L C 2.519 179.429 176.870 0.067 0.000 1.077 121 L CA 1.349 56.237 54.840 0.079 0.000 0.747 121 L CB -0.502 41.589 42.059 0.054 0.000 0.896 121 L HN 0.213 nan 8.230 nan 0.000 0.432 122 I N 0.039 120.666 120.570 0.095 0.000 2.208 122 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 122 I C 2.452 178.595 176.117 0.043 0.000 1.097 122 I CA 1.474 62.807 61.300 0.055 0.000 1.363 122 I CB -0.323 37.721 38.000 0.073 0.000 1.051 122 I HN 0.282 nan 8.210 nan 0.000 0.413 123 E N 0.176 120.408 120.200 0.054 0.000 2.153 123 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 123 E C 2.124 178.745 176.600 0.035 0.000 0.988 123 E CA 0.732 57.158 56.400 0.043 0.000 0.811 123 E CB -0.045 29.684 29.700 0.049 0.000 0.746 123 E HN 0.463 nan 8.360 nan 0.000 0.466 124 Q N -0.406 119.416 119.800 0.036 0.000 2.364 124 Q HA -0.033 4.307 4.340 -0.001 0.000 0.207 124 Q C 0.811 176.824 176.000 0.021 0.000 0.970 124 Q CA 1.003 56.823 55.803 0.028 0.000 0.888 124 Q CB 0.275 29.029 28.738 0.027 0.000 0.951 124 Q HN 0.366 nan 8.270 nan 0.000 0.469 125 G N 1.844 110.656 108.800 0.022 0.000 2.623 125 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.281 125 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.281 125 G C -0.355 174.558 174.900 0.022 0.000 1.087 125 G CA -0.321 44.792 45.100 0.021 0.000 1.244 125 G HN 0.148 nan 8.290 nan 0.000 0.544 126 I N 2.215 122.803 120.570 0.030 0.000 2.301 126 I HA 0.300 4.469 4.170 -0.001 0.000 0.292 126 I C -1.912 174.255 176.117 0.085 0.000 1.046 126 I CA -3.071 58.254 61.300 0.040 0.000 1.282 126 I CB 0.714 38.731 38.000 0.029 0.000 1.409 126 I HN 0.049 nan 8.210 nan 0.000 0.484 127 P HA 0.253 nan 4.420 nan 0.000 0.284 127 P C 0.721 177.965 177.300 -0.093 0.000 1.253 127 P CA -0.630 62.459 63.100 -0.018 0.000 0.800 127 P CB 1.339 33.010 31.700 -0.049 0.000 0.961 128 K N 3.063 123.250 120.400 -0.355 0.000 2.063 128 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 128 K C 1.693 178.121 176.600 -0.286 0.000 1.048 128 K CA 1.862 57.805 56.287 -0.573 0.000 0.928 128 K CB -0.633 31.093 32.500 -1.291 0.000 0.713 128 K HN 0.458 nan 8.250 nan 0.000 0.442 129 A N 0.980 123.661 122.820 -0.232 0.000 2.070 129 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 129 A C 1.621 179.145 177.584 -0.099 0.000 1.159 129 A CA 1.259 53.208 52.037 -0.148 0.000 0.656 129 A CB -0.187 18.739 19.000 -0.123 0.000 0.800 129 A HN 0.188 nan 8.150 nan 0.000 0.453 130 K N -0.337 120.012 120.400 -0.085 0.000 2.426 130 K HA 0.228 4.547 4.320 -0.001 0.000 0.193 130 K C 1.506 178.076 176.600 -0.050 0.000 1.028 130 K CA 0.115 56.368 56.287 -0.056 0.000 1.047 130 K CB -0.162 32.313 32.500 -0.042 0.000 0.821 130 K HN 0.535 nan 8.250 nan 0.000 0.513 131 L N 0.790 121.979 121.223 -0.057 0.000 2.083 131 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 131 L C 2.588 179.429 176.870 -0.049 0.000 1.083 131 L CA 1.280 56.093 54.840 -0.046 0.000 0.752 131 L CB -0.428 41.609 42.059 -0.036 0.000 0.899 131 L HN 0.163 nan 8.230 nan 0.000 0.433 132 K N 0.696 121.066 120.400 -0.051 0.000 2.001 132 K HA -0.258 4.062 4.320 -0.001 0.000 0.214 132 K C 1.957 178.533 176.600 -0.041 0.000 1.050 132 K CA 2.004 58.264 56.287 -0.045 0.000 0.934 132 K CB -0.045 32.429 32.500 -0.043 0.000 0.718 132 K HN 0.284 nan 8.250 nan 0.000 0.443 133 E N 0.321 120.498 120.200 -0.039 0.000 2.058 133 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 133 E C 2.108 178.687 176.600 -0.034 0.000 0.997 133 E CA 1.682 58.062 56.400 -0.034 0.000 0.801 133 E CB -0.159 29.522 29.700 -0.031 0.000 0.746 133 E HN 0.344 nan 8.360 nan 0.000 0.450 134 I N 0.506 121.054 120.570 -0.036 0.000 2.151 134 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 134 I C 2.333 178.425 176.117 -0.042 0.000 1.080 134 I CA 0.957 62.236 61.300 -0.036 0.000 1.339 134 I CB -0.253 37.725 38.000 -0.037 0.000 1.039 134 I HN 0.017 nan 8.210 nan 0.000 0.409 135 V N 0.743 120.628 119.914 -0.048 0.000 2.307 135 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 135 V C 2.677 178.740 176.094 -0.051 0.000 1.045 135 V CA 1.910 64.177 62.300 -0.056 0.000 1.024 135 V CB -0.924 30.859 31.823 -0.067 0.000 0.651 135 V HN 0.498 nan 8.190 nan 0.000 0.449 136 A N -0.021 122.772 122.820 -0.044 0.000 1.940 136 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 136 A C 1.835 179.398 177.584 -0.036 0.000 1.176 136 A CA 2.118 54.132 52.037 -0.039 0.000 0.631 136 A CB -0.543 18.438 19.000 -0.032 0.000 0.814 136 A HN 0.557 nan 8.150 nan 0.000 0.446 137 D N -0.135 120.244 120.400 -0.034 0.000 2.355 137 D HA 0.048 4.688 4.640 -0.001 0.000 0.218 137 D C 1.276 177.556 176.300 -0.034 0.000 1.004 137 D CA 0.821 54.803 54.000 -0.030 0.000 0.880 137 D CB -0.107 40.677 40.800 -0.025 0.000 0.911 137 D HN 0.534 nan 8.370 nan 0.000 0.528 138 S N -0.080 115.595 115.700 -0.041 0.000 2.634 138 S HA 0.122 4.591 4.470 -0.001 0.000 0.261 138 S C 0.554 175.121 174.600 -0.055 0.000 1.271 138 S CA -0.555 57.618 58.200 -0.045 0.000 0.985 138 S CB 1.371 64.542 63.200 -0.049 0.000 0.968 138 S HN -0.177 nan 8.310 nan 0.000 0.568 139 D N 0.463 120.828 120.400 -0.059 0.000 2.395 139 D HA 0.221 4.861 4.640 -0.001 0.000 0.226 139 D C 0.628 176.864 176.300 -0.108 0.000 1.146 139 D CA -0.101 53.852 54.000 -0.077 0.000 0.830 139 D CB 0.074 40.839 40.800 -0.059 0.000 0.958 139 D HN 0.304 nan 8.370 nan 0.000 0.501 143 K N 1.378 121.713 120.400 -0.109 0.000 2.485 143 K HA 0.039 4.359 4.320 -0.001 0.000 0.277 143 K C 0.016 176.697 176.600 0.134 0.000 0.990 143 K CA 0.063 56.324 56.287 -0.044 0.000 0.994 143 K CB 0.633 33.026 32.500 -0.178 0.000 0.906 143 K HN 0.517 nan 8.250 nan 0.000 0.488 144 E N 0.519 120.786 120.200 0.111 0.000 2.529 144 E HA -0.110 4.240 4.350 -0.001 0.000 0.259 144 E C 0.646 177.304 176.600 0.096 0.000 0.966 144 E CA 0.980 57.456 56.400 0.126 0.000 0.937 144 E CB 0.070 29.824 29.700 0.090 0.000 0.923 144 E HN 0.776 nan 8.360 nan 0.000 0.468 145 G N 3.560 112.398 108.800 0.062 0.000 2.159 145 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.227 145 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.227 145 G C 0.378 175.331 174.900 0.087 0.000 0.986 145 G CA 0.444 45.566 45.100 0.038 0.000 0.651 145 G HN 0.772 nan 8.290 nan 0.000 0.523 146 Y N 1.253 121.639 120.300 0.144 0.000 2.224 146 Y HA -0.027 4.522 4.550 -0.001 0.000 0.289 146 Y C 2.355 178.516 175.900 0.435 0.000 1.146 146 Y CA 1.726 59.995 58.100 0.282 0.000 1.182 146 Y CB -0.358 38.274 38.460 0.287 0.000 0.983 146 Y HN 0.395 nan 8.280 nan 0.000 0.524 147 E N 0.805 120.772 120.200 -0.388 0.000 2.072 147 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 147 E C 1.328 178.008 176.600 0.134 0.000 0.985 147 E CA 1.389 57.739 56.400 -0.083 0.000 0.801 147 E CB -0.842 28.700 29.700 -0.264 0.000 0.750 147 E HN 0.560 nan 8.360 nan 0.000 0.452 148 N N 0.597 119.347 118.700 0.084 0.000 2.188 148 N HA -0.101 4.638 4.740 -0.001 0.000 0.184 148 N C 1.660 177.277 175.510 0.179 0.000 1.018 148 N CA 0.884 54.006 53.050 0.119 0.000 0.858 148 N CB -0.586 37.954 38.487 0.087 0.000 0.989 148 N HN 0.168 nan 8.380 nan 0.000 0.426 149 F N 1.333 121.318 119.950 0.060 0.000 2.026 149 F HA -0.156 4.371 4.527 -0.001 0.000 0.296 149 F C 1.952 177.757 175.800 0.009 0.000 1.133 149 F CA 1.446 59.436 58.000 -0.017 0.000 1.188 149 F CB -0.664 38.261 39.000 -0.126 0.000 0.968 149 F HN -0.164 nan 8.300 nan 0.000 0.476 150 F N 0.835 120.921 119.950 0.226 0.000 2.216 150 F HA -0.022 4.505 4.527 -0.001 0.000 0.300 150 F C 2.651 178.552 175.800 0.169 0.000 1.085 150 F CA 1.386 59.494 58.000 0.181 0.000 1.326 150 F CB -1.416 37.809 39.000 0.375 0.000 1.027 150 F HN 0.120 nan 8.300 nan 0.000 0.497 151 G N -0.118 108.873 108.800 0.319 0.000 2.414 151 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.215 151 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.215 151 G C 1.865 176.814 174.900 0.083 0.000 1.188 151 G CA 0.488 45.690 45.100 0.169 0.000 0.783 151 G HN 0.098 nan 8.290 nan 0.000 0.537 152 K N 0.407 120.855 120.400 0.081 0.000 2.097 152 K HA 0.092 4.411 4.320 -0.001 0.000 0.205 152 K C 2.544 179.217 176.600 0.122 0.000 1.050 152 K CA 0.484 56.838 56.287 0.112 0.000 0.938 152 K CB -0.635 31.916 32.500 0.084 0.000 0.718 152 K HN 0.347 nan 8.250 nan 0.000 0.442 153 L N 0.890 122.111 121.223 -0.003 0.000 2.017 153 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 153 L C 2.796 179.705 176.870 0.065 0.000 1.073 153 L CA 1.330 56.162 54.840 -0.013 0.000 0.745 153 L CB -0.461 41.492 42.059 -0.177 0.000 0.894 153 L HN 0.155 nan 8.230 nan 0.000 0.432 154 Q N 0.186 120.024 119.800 0.062 0.000 2.119 154 Q HA -0.249 4.091 4.340 -0.001 0.000 0.201 154 Q C 2.163 178.132 176.000 -0.050 0.000 0.972 154 Q CA 1.576 57.379 55.803 0.001 0.000 0.847 154 Q CB -0.250 28.380 28.738 -0.180 0.000 0.903 154 Q HN 0.399 nan 8.270 nan 0.000 0.433 155 Q N -0.883 118.879 119.800 -0.063 0.000 2.152 155 Q HA -0.232 4.108 4.340 -0.001 0.000 0.206 155 Q C 0.686 176.534 176.000 -0.254 0.000 0.985 155 Q CA 1.900 57.609 55.803 -0.158 0.000 0.863 155 Q CB -0.043 28.594 28.738 -0.169 0.000 0.904 155 Q HN 0.668 nan 8.270 nan 0.000 0.422 156 H N -2.001 117.059 119.070 -0.016 0.000 2.549 156 H HA 0.275 4.831 4.556 -0.001 0.000 0.279 156 H C 0.603 175.932 175.328 0.001 0.000 1.018 156 H CA 0.450 56.494 56.048 -0.007 0.000 1.175 156 H CB 0.907 30.666 29.762 -0.006 0.000 1.485 156 H HN 0.465 nan 8.280 nan 0.000 0.543 157 G N 1.438 110.281 108.800 0.071 0.000 2.305 157 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.287 157 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.287 157 G C -0.084 174.865 174.900 0.081 0.000 1.036 157 G CA 0.039 45.175 45.100 0.062 0.000 0.887 157 G HN 0.240 nan 8.290 nan 0.000 0.505 158 I N 0.679 121.305 120.570 0.094 0.000 2.471 158 I HA 0.187 4.356 4.170 -0.001 0.000 0.286 158 I C -1.714 174.474 176.117 0.117 0.000 1.079 158 I CA -2.886 58.466 61.300 0.087 0.000 1.398 158 I CB 0.359 38.394 38.000 0.058 0.000 1.403 158 I HN -0.094 nan 8.210 nan 0.000 0.530 159 P HA 0.085 nan 4.420 nan 0.000 0.264 159 P C -0.598 176.870 177.300 0.280 0.000 1.193 159 P CA 0.116 63.340 63.100 0.206 0.000 0.763 159 P CB 0.585 32.372 31.700 0.145 0.000 0.810 160 V N 5.312 125.430 119.914 0.340 0.000 2.444 160 V HA 0.374 4.494 4.120 -0.001 0.000 0.294 160 V C -0.630 175.717 176.094 0.420 0.000 1.022 160 V CA -0.435 62.080 62.300 0.359 0.000 0.850 160 V CB 1.205 33.216 31.823 0.313 0.000 0.992 160 V HN 0.370 nan 8.190 nan 0.000 0.426 161 F N 6.399 126.494 119.950 0.241 0.000 2.347 161 F HA 0.634 5.160 4.527 -0.001 0.000 0.366 161 F C -0.157 175.763 175.800 0.199 0.000 1.107 161 F CA -0.717 57.333 58.000 0.083 0.000 1.058 161 F CB 0.845 39.879 39.000 0.055 0.000 1.236 161 F HN 0.351 nan 8.300 nan 0.000 0.456 162 I N 7.158 127.683 120.570 -0.075 0.000 2.304 162 I HA 0.184 4.354 4.170 -0.001 0.000 0.291 162 I C -1.075 174.966 176.117 -0.126 0.000 1.018 162 I CA -0.559 60.768 61.300 0.045 0.000 1.260 162 I CB 0.858 38.937 38.000 0.131 0.000 1.390 162 I HN 0.416 nan 8.210 nan 0.000 0.475 163 F N 7.044 126.905 119.950 -0.148 0.000 2.430 163 F HA 0.468 4.995 4.527 -0.001 0.000 0.362 163 F C -0.286 175.511 175.800 -0.005 0.000 1.103 163 F CA -1.120 56.789 58.000 -0.152 0.000 1.045 163 F CB 1.267 40.310 39.000 0.071 0.000 1.276 163 F HN 0.296 nan 8.300 nan 0.000 0.444 164 S N 3.853 119.686 115.700 0.222 0.000 2.502 164 S HA 0.703 5.173 4.470 -0.001 0.000 0.304 164 S C 0.601 175.218 174.600 0.029 0.000 1.097 164 S CA -0.032 58.209 58.200 0.069 0.000 1.045 164 S CB 1.509 64.736 63.200 0.046 0.000 1.019 164 S HN 0.779 nan 8.310 nan 0.000 0.481 165 A N 4.024 126.832 122.820 -0.018 0.000 2.235 165 A HA 0.372 4.691 4.320 -0.001 0.000 0.208 165 A C 1.233 178.873 177.584 0.093 0.000 1.172 165 A CA 0.742 52.800 52.037 0.035 0.000 0.786 165 A CB -0.886 18.131 19.000 0.029 0.000 0.804 165 A HN 0.895 nan 8.150 nan 0.000 0.479 166 G N -0.284 108.528 108.800 0.020 0.000 2.873 166 G HA2 0.447 4.407 3.960 -0.001 0.000 0.170 166 G HA3 0.447 4.407 3.960 -0.001 0.000 0.170 166 G C -0.058 174.806 174.900 -0.060 0.000 1.608 166 G CA -0.379 44.711 45.100 -0.016 0.000 1.084 166 G HN 0.260 nan 8.290 nan 0.000 0.563 167 I N 0.534 121.015 120.570 -0.147 0.000 2.410 167 I HA 0.302 4.472 4.170 -0.001 0.000 0.286 167 I C 1.416 177.282 176.117 -0.418 0.000 1.009 167 I CA -0.513 60.665 61.300 -0.203 0.000 1.111 167 I CB 2.133 40.056 38.000 -0.129 0.000 1.262 167 I HN 0.560 nan 8.210 nan 0.000 0.443 168 G N 3.658 112.002 108.800 -0.761 0.000 2.418 168 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 168 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 168 G C 0.845 175.206 174.900 -0.900 0.000 1.158 168 G CA 0.864 45.126 45.100 -1.397 0.000 0.771 168 G HN 0.648 nan 8.290 nan 0.000 0.545 169 D N 0.136 120.204 120.400 -0.552 0.000 2.144 169 D HA -0.073 4.566 4.640 -0.001 0.000 0.199 169 D C 2.630 178.836 176.300 -0.156 0.000 0.984 169 D CA 0.830 54.758 54.000 -0.121 0.000 0.834 169 D CB -0.190 40.640 40.800 0.050 0.000 0.955 169 D HN 0.249 nan 8.370 nan 0.000 0.465 170 V N 0.848 120.631 119.914 -0.219 0.000 2.270 170 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 170 V C 2.376 178.283 176.094 -0.313 0.000 1.043 170 V CA 1.136 63.311 62.300 -0.208 0.000 1.014 170 V CB -0.608 31.107 31.823 -0.180 0.000 0.645 170 V HN 0.242 nan 8.190 nan 0.000 0.447 171 L N -0.009 120.929 121.223 -0.474 0.000 2.013 171 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 171 L C 2.678 179.155 176.870 -0.654 0.000 1.073 171 L CA 2.053 56.409 54.840 -0.806 0.000 0.753 171 L CB -0.352 41.148 42.059 -0.931 0.000 0.890 171 L HN 0.412 nan 8.230 nan 0.000 0.432 172 E N -0.502 119.416 120.200 -0.469 0.000 2.077 172 E HA -0.298 4.051 4.350 -0.001 0.000 0.193 172 E C 2.026 178.490 176.600 -0.226 0.000 0.989 172 E CA 1.400 57.562 56.400 -0.398 0.000 0.800 172 E CB -0.039 29.630 29.700 -0.052 0.000 0.746 172 E HN 0.454 nan 8.360 nan 0.000 0.452 173 E N 0.673 120.777 120.200 -0.160 0.000 2.106 173 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 173 E C 1.966 178.489 176.600 -0.128 0.000 0.984 173 E CA 0.610 56.950 56.400 -0.101 0.000 0.806 173 E CB -0.031 29.621 29.700 -0.079 0.000 0.750 173 E HN 0.012 nan 8.360 nan 0.000 0.458 174 V N 1.445 121.247 119.914 -0.187 0.000 2.255 174 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 174 V C 2.437 178.434 176.094 -0.163 0.000 1.051 174 V CA 2.110 64.319 62.300 -0.152 0.000 1.018 174 V CB -0.748 31.006 31.823 -0.114 0.000 0.641 174 V HN 0.507 nan 8.190 nan 0.000 0.445 175 I N -1.102 119.321 120.570 -0.245 0.000 2.439 175 I HA -0.122 4.047 4.170 -0.001 0.000 0.251 175 I C 2.593 178.599 176.117 -0.186 0.000 1.139 175 I CA 1.626 62.757 61.300 -0.281 0.000 1.438 175 I CB -0.612 37.121 38.000 -0.445 0.000 1.085 175 I HN 0.125 nan 8.210 nan 0.000 0.427 176 R N 1.395 121.842 120.500 -0.087 0.000 2.080 176 R HA -0.196 4.144 4.340 -0.001 0.000 0.236 176 R C 2.348 178.631 176.300 -0.029 0.000 1.137 176 R CA 2.182 58.291 56.100 0.014 0.000 0.943 176 R CB -0.312 30.031 30.300 0.072 0.000 0.846 176 R HN 0.518 nan 8.270 nan 0.000 0.431 177 Q N -0.567 119.205 119.800 -0.047 0.000 2.224 177 Q HA -0.059 4.280 4.340 -0.001 0.000 0.203 177 Q C 1.871 177.854 176.000 -0.028 0.000 0.970 177 Q CA 1.238 57.020 55.803 -0.036 0.000 0.865 177 Q CB 0.048 28.760 28.738 -0.044 0.000 0.922 177 Q HN 0.451 nan 8.270 nan 0.000 0.445 178 A N 0.323 123.108 122.820 -0.058 0.000 2.206 178 A HA 0.201 4.521 4.320 -0.001 0.000 0.211 178 A C 1.522 179.140 177.584 0.058 0.000 1.158 178 A CA 0.807 52.834 52.037 -0.018 0.000 0.761 178 A CB -0.463 18.443 19.000 -0.156 0.000 0.801 178 A HN 0.460 nan 8.150 nan 0.000 0.473 179 G N -1.435 107.362 108.800 -0.005 0.000 2.160 179 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.251 179 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.251 179 G C 0.678 175.517 174.900 -0.102 0.000 1.008 179 G CA 0.876 45.978 45.100 0.004 0.000 0.724 179 G HN 1.706 nan 8.290 nan 0.000 0.514 180 V N -4.099 115.643 119.914 -0.288 0.000 3.252 180 V HA 0.481 4.600 4.120 -0.001 0.000 0.320 180 V C 0.650 176.253 176.094 -0.818 0.000 1.459 180 V CA -0.414 61.494 62.300 -0.653 0.000 1.095 180 V CB 0.008 31.543 31.823 -0.479 0.000 0.997 180 V HN 0.489 nan 8.190 nan 0.000 0.469 181 Y N 4.246 124.172 120.300 -0.624 0.000 2.667 181 Y HA 0.453 5.003 4.550 -0.001 0.000 0.340 181 Y C 0.554 176.304 175.900 -0.250 0.000 1.303 181 Y CA -1.398 56.477 58.100 -0.376 0.000 1.769 181 Y CB -1.240 37.086 38.460 -0.222 0.000 1.804 181 Y HN 0.429 nan 8.280 nan 0.000 0.451 182 H N 0.385 119.554 119.070 0.166 0.000 2.505 182 H HA 0.109 4.664 4.556 -0.001 0.000 0.358 182 H C 1.507 176.863 175.328 0.047 0.000 1.304 182 H CA 0.429 56.522 56.048 0.076 0.000 1.393 182 H CB 0.845 30.680 29.762 0.121 0.000 1.591 182 H HN 0.420 nan 8.280 nan 0.000 0.595 183 S N 0.684 116.479 115.700 0.158 0.000 2.419 183 S HA -0.208 4.261 4.470 -0.001 0.000 0.233 183 S C 1.339 176.017 174.600 0.129 0.000 1.016 183 S CA 1.199 59.444 58.200 0.075 0.000 0.974 183 S CB -0.302 62.925 63.200 0.044 0.000 0.786 183 S HN 0.754 nan 8.310 nan 0.000 0.492 184 N N 1.560 120.373 118.700 0.187 0.000 2.550 184 N HA -0.024 4.715 4.740 -0.001 0.000 0.186 184 N C -0.037 175.638 175.510 0.275 0.000 1.110 184 N CA 0.283 53.457 53.050 0.206 0.000 0.912 184 N CB -0.461 38.138 38.487 0.187 0.000 0.968 184 N HN 0.384 nan 8.380 nan 0.000 0.448 185 V N 1.258 121.359 119.914 0.311 0.000 2.348 185 V HA 0.200 4.320 4.120 -0.001 0.000 0.270 185 V C 0.196 176.489 176.094 0.331 0.000 1.037 185 V CA -0.821 61.702 62.300 0.372 0.000 0.872 185 V CB 0.884 32.990 31.823 0.471 0.000 1.002 185 V HN 0.174 nan 8.190 nan 0.000 0.464 186 K N 4.336 124.870 120.400 0.223 0.000 2.206 186 K HA 0.681 5.001 4.320 -0.001 0.000 0.264 186 K C -1.320 175.236 176.600 -0.074 0.000 0.967 186 K CA -0.524 55.810 56.287 0.079 0.000 0.844 186 K CB 1.860 34.334 32.500 -0.044 0.000 1.099 186 K HN 0.458 nan 8.250 nan 0.000 0.441 187 V N 4.749 124.648 119.914 -0.025 0.000 2.384 187 V HA 0.301 4.421 4.120 -0.001 0.000 0.287 187 V C -0.642 175.415 176.094 -0.062 0.000 1.020 187 V CA -0.883 61.380 62.300 -0.062 0.000 0.850 187 V CB 1.569 33.419 31.823 0.046 0.000 0.987 187 V HN 0.519 nan 8.190 nan 0.000 0.436 188 V N 4.478 124.245 119.914 -0.245 0.000 2.378 188 V HA 0.748 4.867 4.120 -0.001 0.000 0.288 188 V C 0.063 176.218 176.094 0.103 0.000 1.016 188 V CA 0.200 62.424 62.300 -0.125 0.000 0.840 188 V CB 1.447 32.960 31.823 -0.516 0.000 0.994 188 V HN 0.955 nan 8.190 nan 0.000 0.431 189 S N 3.776 119.623 115.700 0.244 0.000 2.800 189 S HA 0.448 4.917 4.470 -0.001 0.000 0.293 189 S C -1.339 173.343 174.600 0.138 0.000 1.209 189 S CA -0.795 57.461 58.200 0.092 0.000 0.884 189 S CB 1.675 64.749 63.200 -0.210 0.000 1.244 189 S HN 0.661 nan 8.310 nan 0.000 0.540 190 N N 1.646 120.355 118.700 0.016 0.000 2.439 190 N HA 0.359 5.098 4.740 -0.001 0.000 0.243 190 N C -1.130 174.429 175.510 0.082 0.000 1.088 190 N CA 0.239 53.362 53.050 0.121 0.000 0.940 190 N CB -0.120 38.405 38.487 0.064 0.000 1.180 190 N HN 0.324 nan 8.380 nan 0.000 0.505 194 F N 2.063 121.945 119.950 -0.113 0.000 2.458 194 F HA 0.382 4.909 4.527 -0.001 0.000 0.330 194 F C 0.968 176.729 175.800 -0.065 0.000 1.082 194 F CA -0.703 57.240 58.000 -0.095 0.000 0.995 194 F CB 1.153 40.103 39.000 -0.084 0.000 1.170 194 F HN 0.217 nan 8.300 nan 0.000 0.478 195 D N 0.362 120.847 120.400 0.142 0.000 2.478 195 D HA 0.090 4.730 4.640 -0.001 0.000 0.269 195 D C 0.771 177.107 176.300 0.060 0.000 1.232 195 D CA -0.339 53.702 54.000 0.069 0.000 1.059 195 D CB 0.292 41.115 40.800 0.040 0.000 1.104 195 D HN 0.631 nan 8.370 nan 0.000 0.566 196 E N -0.799 119.419 120.200 0.031 0.000 2.171 196 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 196 E C 0.801 177.404 176.600 0.004 0.000 0.997 196 E CA 1.017 57.426 56.400 0.015 0.000 0.810 196 E CB -0.224 29.480 29.700 0.008 0.000 0.738 196 E HN 0.394 nan 8.360 nan 0.000 0.467 197 N N -0.294 118.410 118.700 0.008 0.000 2.322 197 N HA 0.028 4.768 4.740 -0.001 0.000 0.194 197 N C 0.772 176.267 175.510 -0.026 0.000 1.126 197 N CA 0.823 53.868 53.050 -0.008 0.000 0.845 197 N CB 1.048 39.534 38.487 -0.003 0.000 0.976 197 N HN 0.239 nan 8.380 nan 0.000 0.475 198 G N 0.263 109.052 108.800 -0.018 0.000 2.198 198 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.257 198 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.257 198 G C -0.273 174.603 174.900 -0.040 0.000 1.042 198 G CA 0.206 45.241 45.100 -0.107 0.000 0.791 198 G HN 0.186 nan 8.290 nan 0.000 0.502 199 V N 0.814 120.805 119.914 0.128 0.000 2.483 199 V HA 0.616 4.736 4.120 -0.001 0.000 0.295 199 V C 0.822 177.085 176.094 0.281 0.000 1.035 199 V CA -0.916 61.490 62.300 0.177 0.000 0.896 199 V CB 1.749 33.614 31.823 0.071 0.000 0.986 199 V HN 0.583 nan 8.190 nan 0.000 0.447 200 L N 5.400 126.768 121.223 0.242 0.000 2.559 200 L HA 0.113 4.453 4.340 -0.001 0.000 0.274 200 L C 1.117 177.914 176.870 -0.120 0.000 1.205 200 L CA 0.943 55.709 54.840 -0.125 0.000 0.907 200 L CB 0.047 41.983 42.059 -0.206 0.000 1.153 200 L HN 0.874 nan 8.230 nan 0.000 0.490 201 K N 3.355 123.641 120.400 -0.190 0.000 2.440 201 K HA 0.613 4.933 4.320 -0.001 0.000 0.207 201 K C 0.346 176.883 176.600 -0.105 0.000 1.112 201 K CA 0.116 56.342 56.287 -0.101 0.000 1.036 201 K CB 0.602 33.071 32.500 -0.052 0.000 0.935 201 K HN 0.740 nan 8.250 nan 0.000 0.564 202 G N 0.338 109.002 108.800 -0.227 0.000 2.317 202 G HA2 0.350 4.309 3.960 -0.001 0.000 0.293 202 G HA3 0.350 4.309 3.960 -0.001 0.000 0.293 202 G C -2.069 172.616 174.900 -0.358 0.000 1.287 202 G CA -1.001 44.032 45.100 -0.112 0.000 0.850 202 G HN 0.012 nan 8.290 nan 0.000 0.515 203 F N 0.736 120.623 119.950 -0.105 0.000 2.563 203 F HA 0.626 5.152 4.527 -0.001 0.000 0.316 203 F C 0.598 176.375 175.800 -0.038 0.000 1.076 203 F CA -0.716 57.217 58.000 -0.112 0.000 0.921 203 F CB 2.541 41.468 39.000 -0.121 0.000 1.209 203 F HN 0.222 nan 8.300 nan 0.000 0.462 204 K N 1.418 121.893 120.400 0.125 0.000 2.144 204 K HA 0.624 4.943 4.320 -0.001 0.000 0.270 204 K C 0.500 177.181 176.600 0.134 0.000 1.005 204 K CA 0.034 56.377 56.287 0.094 0.000 0.932 204 K CB 1.060 33.599 32.500 0.064 0.000 1.021 204 K HN 0.876 nan 8.250 nan 0.000 0.462 205 G N 1.924 110.782 108.800 0.095 0.000 2.598 205 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.244 205 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.244 205 G C -0.908 174.054 174.900 0.104 0.000 1.302 205 G CA -0.522 44.633 45.100 0.092 0.000 0.903 205 G HN 0.635 nan 8.290 nan 0.000 0.575 206 E N -0.496 119.764 120.200 0.100 0.000 2.249 206 E HA 0.476 4.825 4.350 -0.001 0.000 0.280 206 E C 0.395 177.056 176.600 0.102 0.000 1.016 206 E CA -0.780 55.678 56.400 0.097 0.000 0.830 206 E CB 1.669 31.422 29.700 0.089 0.000 1.081 206 E HN 0.644 nan 8.360 nan 0.000 0.395 207 L N 4.134 125.409 121.223 0.087 0.000 2.499 207 L HA 0.112 4.452 4.340 -0.001 0.000 0.273 207 L C -0.922 175.945 176.870 -0.006 0.000 1.195 207 L CA 0.735 55.611 54.840 0.061 0.000 0.882 207 L CB 0.169 42.251 42.059 0.039 0.000 1.133 207 L HN 0.442 nan 8.230 nan 0.000 0.483 208 I N 5.789 126.356 120.570 -0.005 0.000 2.321 208 I HA 0.347 4.517 4.170 -0.001 0.000 0.291 208 I C -0.233 175.727 176.117 -0.260 0.000 0.998 208 I CA -0.540 60.699 61.300 -0.101 0.000 1.227 208 I CB 0.764 38.809 38.000 0.075 0.000 1.368 208 I HN 0.804 nan 8.210 nan 0.000 0.466 209 H N 3.298 122.095 119.070 -0.455 0.000 2.896 209 H HA 0.384 4.939 4.556 -0.001 0.000 0.318 209 H C 0.553 175.584 175.328 -0.494 0.000 1.409 209 H CA -0.973 54.588 56.048 -0.813 0.000 1.328 209 H CB 0.826 29.709 29.762 -1.465 0.000 1.940 209 H HN 0.136 nan 8.280 nan 0.000 0.665 210 V N -0.382 119.373 119.914 -0.265 0.000 2.568 210 V HA -0.179 3.940 4.120 -0.001 0.000 0.253 210 V C 0.471 176.372 176.094 -0.322 0.000 1.072 210 V CA 1.889 63.987 62.300 -0.336 0.000 1.084 210 V CB -0.905 30.621 31.823 -0.495 0.000 0.676 210 V HN 0.662 nan 8.190 nan 0.000 0.469 211 F N 0.904 120.828 119.950 -0.043 0.000 2.678 211 F HA 0.322 4.848 4.527 -0.001 0.000 0.305 211 F C 1.407 177.002 175.800 -0.342 0.000 1.090 211 F CA 0.006 57.916 58.000 -0.151 0.000 1.272 211 F CB -0.323 38.590 39.000 -0.146 0.000 1.060 211 F HN 0.479 nan 8.300 nan 0.000 0.576 212 N N -0.023 118.357 118.700 -0.532 0.000 2.328 212 N HA 0.024 4.764 4.740 -0.001 0.000 0.247 212 N C 0.737 176.212 175.510 -0.059 0.000 1.165 212 N CA -0.013 52.879 53.050 -0.263 0.000 0.873 212 N CB -0.301 37.883 38.487 -0.506 0.000 1.125 212 N HN 0.123 nan 8.380 nan 0.000 0.513 213 K N -0.297 120.054 120.400 -0.082 0.000 2.362 213 K HA -0.166 4.154 4.320 -0.001 0.000 0.200 213 K C 1.309 178.076 176.600 0.279 0.000 1.046 213 K CA 0.774 57.013 56.287 -0.080 0.000 0.952 213 K CB -0.233 31.956 32.500 -0.518 0.000 0.753 213 K HN 0.411 nan 8.250 nan 0.000 0.466 214 H N 2.081 121.251 119.070 0.166 0.000 2.319 214 H HA -0.171 4.384 4.556 -0.001 0.000 0.297 214 H C 1.378 176.826 175.328 0.199 0.000 1.097 214 H CA 2.217 58.372 56.048 0.178 0.000 1.285 214 H CB 0.085 29.929 29.762 0.137 0.000 1.368 214 H HN 0.149 nan 8.280 nan 0.000 0.495 215 D N -0.359 120.148 120.400 0.178 0.000 2.087 215 D HA -0.125 4.515 4.640 -0.001 0.000 0.192 215 D C 2.485 178.845 176.300 0.099 0.000 0.993 215 D CA 1.570 55.636 54.000 0.111 0.000 0.828 215 D CB -1.105 39.807 40.800 0.187 0.000 0.968 215 D HN 0.617 nan 8.370 nan 0.000 0.448 216 G N 0.760 109.710 108.800 0.249 0.000 2.422 216 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.218 216 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.218 216 G C 1.721 176.665 174.900 0.074 0.000 1.146 216 G CA 1.329 46.563 45.100 0.222 0.000 0.769 216 G HN 0.407 nan 8.290 nan 0.000 0.547 217 A N 0.393 123.344 122.820 0.218 0.000 1.908 217 A HA 0.046 4.366 4.320 -0.001 0.000 0.218 217 A C 2.309 179.889 177.584 -0.007 0.000 1.181 217 A CA 1.470 53.579 52.037 0.120 0.000 0.627 217 A CB -0.369 18.727 19.000 0.160 0.000 0.818 217 A HN 0.306 nan 8.150 nan 0.000 0.445 218 L N -0.602 120.569 121.223 -0.086 0.000 2.217 218 L HA -0.008 4.331 4.340 -0.001 0.000 0.211 218 L C 1.838 178.710 176.870 0.004 0.000 1.107 218 L CA 1.532 56.321 54.840 -0.084 0.000 0.783 218 L CB -0.297 41.655 42.059 -0.178 0.000 0.919 218 L HN 0.265 nan 8.230 nan 0.000 0.442 219 K N -0.189 120.226 120.400 0.025 0.000 2.546 219 K HA 0.108 4.428 4.320 -0.001 0.000 0.198 219 K C 0.287 176.923 176.600 0.061 0.000 1.028 219 K CA 0.013 56.327 56.287 0.044 0.000 1.150 219 K CB -0.069 32.459 32.500 0.047 0.000 0.876 219 K HN 0.217 nan 8.250 nan 0.000 0.508 220 N N 0.783 119.545 118.700 0.103 0.000 2.553 220 N HA -0.006 4.733 4.740 -0.001 0.000 0.298 220 N C 0.701 176.322 175.510 0.185 0.000 1.596 220 N CA 0.136 53.261 53.050 0.124 0.000 0.910 220 N CB 1.161 39.719 38.487 0.120 0.000 1.336 220 N HN 0.192 nan 8.380 nan 0.000 0.497 221 T N -1.505 113.133 114.554 0.140 0.000 2.684 221 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 221 T C 1.290 176.045 174.700 0.092 0.000 1.036 221 T CA 1.212 63.389 62.100 0.128 0.000 1.148 221 T CB -0.102 68.809 68.868 0.071 0.000 0.863 221 T HN 0.175 nan 8.240 nan 0.000 0.436 222 D N 0.752 121.189 120.400 0.062 0.000 2.177 222 D HA -0.240 4.399 4.640 -0.001 0.000 0.189 222 D C 1.807 178.117 176.300 0.016 0.000 1.002 222 D CA 2.046 56.069 54.000 0.037 0.000 0.845 222 D CB -0.670 40.154 40.800 0.040 0.000 0.960 222 D HN 0.499 nan 8.370 nan 0.000 0.447 223 Y N 0.933 121.142 120.300 -0.152 0.000 2.053 223 Y HA -0.288 4.262 4.550 -0.001 0.000 0.277 223 Y C 2.415 178.104 175.900 -0.352 0.000 1.159 223 Y CA 1.716 59.626 58.100 -0.317 0.000 1.125 223 Y CB -0.642 37.493 38.460 -0.541 0.000 0.969 223 Y HN -0.149 nan 8.280 nan 0.000 0.492 224 F N 0.036 119.957 119.950 -0.049 0.000 2.259 224 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 224 F C 2.810 178.527 175.800 -0.137 0.000 1.088 224 F CA 1.320 59.231 58.000 -0.148 0.000 1.358 224 F CB -1.067 37.882 39.000 -0.085 0.000 1.040 224 F HN 0.163 nan 8.300 nan 0.000 0.505 225 S N -0.437 115.299 115.700 0.059 0.000 2.402 225 S HA -0.217 4.253 4.470 -0.001 0.000 0.229 225 S C 1.805 176.382 174.600 -0.038 0.000 1.021 225 S CA 0.865 59.074 58.200 0.015 0.000 0.974 225 S CB -0.761 62.450 63.200 0.018 0.000 0.800 225 S HN 0.476 nan 8.310 nan 0.000 0.484 226 Q N 0.608 120.353 119.800 -0.092 0.000 2.234 226 Q HA 0.102 4.441 4.340 -0.001 0.000 0.206 226 Q C 0.950 176.869 176.000 -0.136 0.000 0.980 226 Q CA 0.932 56.664 55.803 -0.119 0.000 0.869 226 Q CB -0.352 28.291 28.738 -0.159 0.000 0.912 226 Q HN 0.578 nan 8.270 nan 0.000 0.436 227 L N 0.163 121.287 121.223 -0.165 0.000 3.094 227 L HA 0.164 4.504 4.340 -0.001 0.000 0.254 227 L C 1.314 178.161 176.870 -0.038 0.000 1.298 227 L CA -0.209 54.553 54.840 -0.131 0.000 1.050 227 L CB 0.166 42.088 42.059 -0.229 0.000 1.420 227 L HN 0.024 nan 8.230 nan 0.000 0.548 228 K N 0.459 120.844 120.400 -0.025 0.000 2.074 228 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 228 K C 1.080 177.680 176.600 -0.000 0.000 1.048 228 K CA 1.590 57.874 56.287 -0.004 0.000 0.926 228 K CB 0.156 32.651 32.500 -0.008 0.000 0.713 228 K HN 0.375 nan 8.250 nan 0.000 0.444 229 D N 0.475 120.872 120.400 -0.005 0.000 2.312 229 D HA -0.071 4.569 4.640 -0.001 0.000 0.211 229 D C -0.011 176.298 176.300 0.014 0.000 0.964 229 D CA 0.744 54.745 54.000 0.003 0.000 0.877 229 D CB -0.286 40.514 40.800 0.000 0.000 0.924 229 D HN 0.173 nan 8.370 nan 0.000 0.515 230 N N 0.273 118.982 118.700 0.015 0.000 3.050 230 N HA 0.023 4.762 4.740 -0.001 0.000 0.289 230 N C 0.636 176.176 175.510 0.049 0.000 1.209 230 N CA -0.117 52.955 53.050 0.035 0.000 1.154 230 N CB 0.436 38.945 38.487 0.036 0.000 1.444 230 N HN -0.077 nan 8.380 nan 0.000 0.529 231 S N -0.947 114.779 115.700 0.044 0.000 2.593 231 S HA 0.137 4.607 4.470 -0.001 0.000 0.217 231 S C 0.378 175.016 174.600 0.062 0.000 0.966 231 S CA -0.353 57.869 58.200 0.037 0.000 0.914 231 S CB 0.050 63.261 63.200 0.018 0.000 0.776 231 S HN 0.217 nan 8.310 nan 0.000 0.523 232 N N 1.636 120.388 118.700 0.088 0.000 2.424 232 N HA 0.593 5.333 4.740 -0.001 0.000 0.271 232 N C -1.374 174.202 175.510 0.109 0.000 0.985 232 N CA -0.353 52.769 53.050 0.120 0.000 0.921 232 N CB 1.370 39.931 38.487 0.123 0.000 1.149 232 N HN 0.200 nan 8.380 nan 0.000 0.492 233 I N 2.059 122.699 120.570 0.117 0.000 2.509 233 I HA 0.452 4.622 4.170 -0.001 0.000 0.293 233 I C -0.067 176.132 176.117 0.137 0.000 1.020 233 I CA -0.425 60.952 61.300 0.128 0.000 1.088 233 I CB 1.893 39.962 38.000 0.114 0.000 1.267 233 I HN 0.302 nan 8.210 nan 0.000 0.430 234 I N 6.341 127.007 120.570 0.159 0.000 2.355 234 I HA 0.410 4.580 4.170 -0.001 0.000 0.288 234 I C -0.759 175.483 176.117 0.208 0.000 0.999 234 I CA -0.583 60.820 61.300 0.173 0.000 1.163 234 I CB 1.462 39.568 38.000 0.176 0.000 1.316 234 I HN 0.379 nan 8.210 nan 0.000 0.454 235 L N 7.950 129.294 121.223 0.202 0.000 2.307 235 L HA 0.620 4.960 4.340 -0.001 0.000 0.284 235 L C -1.251 175.768 176.870 0.249 0.000 1.023 235 L CA -0.447 54.532 54.840 0.231 0.000 0.810 235 L CB 1.049 43.227 42.059 0.198 0.000 1.231 235 L HN 0.508 nan 8.230 nan 0.000 0.423 236 L N 5.442 126.820 121.223 0.257 0.000 2.333 236 L HA 0.849 5.189 4.340 -0.001 0.000 0.280 236 L C 0.165 177.184 176.870 0.247 0.000 1.004 236 L CA -0.464 54.516 54.840 0.234 0.000 0.820 236 L CB 1.633 43.809 42.059 0.196 0.000 1.247 236 L HN 0.722 nan 8.230 nan 0.000 0.416 237 G N 0.543 109.492 108.800 0.248 0.000 2.725 237 G HA2 0.485 4.445 3.960 -0.001 0.000 0.288 237 G HA3 0.485 4.445 3.960 -0.001 0.000 0.288 237 G C -0.633 174.358 174.900 0.151 0.000 1.399 237 G CA -0.205 45.039 45.100 0.241 0.000 0.859 237 G HN 0.690 nan 8.290 nan 0.000 0.479 238 D N -2.095 118.408 120.400 0.172 0.000 2.486 238 D HA 0.070 4.710 4.640 -0.001 0.000 0.243 238 D C 0.890 177.372 176.300 0.304 0.000 1.146 238 D CA 0.484 54.597 54.000 0.190 0.000 0.821 238 D CB 0.598 41.473 40.800 0.125 0.000 1.201 238 D HN 0.486 nan 8.370 nan 0.000 0.525 239 S N -0.291 115.569 115.700 0.267 0.000 2.681 239 S HA 0.238 4.708 4.470 -0.001 0.000 0.299 239 S C 1.099 175.841 174.600 0.236 0.000 1.113 239 S CA -0.512 57.861 58.200 0.288 0.000 1.013 239 S CB 2.835 66.141 63.200 0.177 0.000 1.076 239 S HN -0.178 nan 8.310 nan 0.000 0.534 240 Q N 1.181 121.090 119.800 0.183 0.000 2.124 240 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 240 Q C 2.156 178.214 176.000 0.097 0.000 0.977 240 Q CA 1.975 57.815 55.803 0.060 0.000 0.850 240 Q CB -1.186 27.603 28.738 0.085 0.000 0.901 240 Q HN 1.000 nan 8.270 nan 0.000 0.429 241 G N 1.111 110.024 108.800 0.188 0.000 2.479 241 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.220 241 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.220 241 G C 0.908 175.849 174.900 0.068 0.000 1.115 241 G CA 0.755 45.955 45.100 0.167 0.000 0.757 241 G HN 0.275 nan 8.290 nan 0.000 0.560 242 D N 0.286 120.734 120.400 0.080 0.000 2.312 242 D HA 0.001 4.641 4.640 -0.001 0.000 0.211 242 D C 2.439 178.786 176.300 0.079 0.000 0.964 242 D CA 0.159 54.209 54.000 0.084 0.000 0.877 242 D CB 0.008 40.911 40.800 0.172 0.000 0.924 242 D HN 0.312 nan 8.370 nan 0.000 0.515 243 L N 0.273 121.495 121.223 -0.001 0.000 2.362 243 L HA -0.084 4.255 4.340 -0.001 0.000 0.219 243 L C 1.296 178.161 176.870 -0.008 0.000 1.134 243 L CA 0.672 55.453 54.840 -0.097 0.000 0.807 243 L CB -0.018 41.892 42.059 -0.249 0.000 0.927 243 L HN -0.101 nan 8.230 nan 0.000 0.447 247 D N 0.752 121.108 120.400 -0.074 0.000 2.310 247 D HA -0.005 4.635 4.640 -0.001 0.000 0.212 247 D C 1.796 177.991 176.300 -0.176 0.000 0.965 247 D CA 1.765 55.732 54.000 -0.055 0.000 0.879 247 D CB -0.069 40.789 40.800 0.097 0.000 0.921 247 D HN 0.536 nan 8.370 nan 0.000 0.510 248 G N -0.193 108.392 108.800 -0.358 0.000 3.042 248 G HA2 0.058 4.018 3.960 -0.001 0.000 0.212 248 G HA3 0.058 4.018 3.960 -0.001 0.000 0.212 248 G C 0.541 175.091 174.900 -0.583 0.000 1.166 248 G CA -0.200 44.643 45.100 -0.429 0.000 0.767 248 G HN 0.090 nan 8.290 nan 0.000 0.546 249 V N 1.960 121.496 119.914 -0.629 0.000 2.450 249 V HA 0.275 4.395 4.120 -0.001 0.000 0.281 249 V C 1.821 177.811 176.094 -0.173 0.000 1.019 249 V CA 0.185 62.218 62.300 -0.444 0.000 1.062 249 V CB 0.323 31.959 31.823 -0.312 0.000 0.979 249 V HN 0.411 nan 8.190 nan 0.000 0.477 250 A N 5.812 128.588 122.820 -0.073 0.000 1.891 250 A HA -0.198 4.122 4.320 -0.001 0.000 0.221 250 A C 0.972 178.536 177.584 -0.032 0.000 1.394 250 A CA 1.962 53.985 52.037 -0.023 0.000 0.730 250 A CB -0.366 18.643 19.000 0.015 0.000 0.845 250 A HN 0.798 nan 8.150 nan 0.000 0.471 251 N N -1.733 116.952 118.700 -0.025 0.000 2.249 251 N HA 0.504 5.243 4.740 -0.001 0.000 0.296 251 N C -1.783 173.710 175.510 -0.029 0.000 1.051 251 N CA -0.318 52.716 53.050 -0.027 0.000 0.815 251 N CB 2.393 40.869 38.487 -0.019 0.000 1.487 251 N HN 0.085 nan 8.380 nan 0.000 0.475 252 V N 1.670 121.560 119.914 -0.041 0.000 2.378 252 V HA 0.223 4.343 4.120 -0.001 0.000 0.288 252 V C 1.106 177.153 176.094 -0.079 0.000 1.016 252 V CA -0.399 61.876 62.300 -0.043 0.000 0.840 252 V CB 1.931 33.729 31.823 -0.042 0.000 0.994 252 V HN 0.768 nan 8.190 nan 0.000 0.431 253 E N 2.757 122.902 120.200 -0.091 0.000 2.110 253 E HA 0.147 4.497 4.350 -0.001 0.000 0.193 253 E C -0.271 176.031 176.600 -0.496 0.000 0.950 253 E CA 0.424 56.680 56.400 -0.239 0.000 0.840 253 E CB 0.398 30.023 29.700 -0.125 0.000 0.809 253 E HN 0.844 nan 8.360 nan 0.000 0.465 254 H N -0.793 118.284 119.070 0.012 0.000 2.759 254 H HA 0.466 5.021 4.556 -0.001 0.000 0.354 254 H C -1.240 174.104 175.328 0.026 0.000 1.074 254 H CA -0.568 55.490 56.048 0.016 0.000 1.226 254 H CB 2.239 32.011 29.762 0.016 0.000 1.648 254 H HN 0.060 nan 8.280 nan 0.000 0.529 255 I N 3.474 124.122 120.570 0.129 0.000 2.499 255 I HA 0.359 4.529 4.170 -0.001 0.000 0.288 255 I C -1.715 174.465 176.117 0.105 0.000 1.048 255 I CA -1.122 60.239 61.300 0.102 0.000 1.062 255 I CB 1.287 39.323 38.000 0.059 0.000 1.238 255 I HN 0.432 nan 8.210 nan 0.000 0.426 256 L N 8.079 129.371 121.223 0.115 0.000 2.313 256 L HA 0.540 4.880 4.340 -0.001 0.000 0.283 256 L C -1.134 175.818 176.870 0.136 0.000 1.013 256 L CA -0.096 54.815 54.840 0.118 0.000 0.816 256 L CB 1.256 43.388 42.059 0.122 0.000 1.236 256 L HN 0.494 nan 8.230 nan 0.000 0.419 257 K N 6.652 127.140 120.400 0.146 0.000 2.339 257 K HA 0.593 4.913 4.320 -0.001 0.000 0.264 257 K C -1.220 175.583 176.600 0.338 0.000 0.986 257 K CA -0.260 56.158 56.287 0.218 0.000 0.866 257 K CB 1.581 34.138 32.500 0.094 0.000 1.103 257 K HN 0.520 nan 8.250 nan 0.000 0.441 258 I N 1.869 122.618 120.570 0.299 0.000 2.389 258 I HA 0.365 4.534 4.170 -0.001 0.000 0.288 258 I C 0.152 176.137 176.117 -0.220 0.000 0.999 258 I CA -0.798 60.533 61.300 0.053 0.000 1.129 258 I CB 2.066 40.047 38.000 -0.032 0.000 1.288 258 I HN 0.650 nan 8.210 nan 0.000 0.444 259 G N 5.350 113.735 108.800 -0.692 0.000 2.557 259 G HA2 0.516 4.476 3.960 -0.001 0.000 0.310 259 G HA3 0.516 4.476 3.960 -0.001 0.000 0.310 259 G C -1.326 173.231 174.900 -0.571 0.000 1.328 259 G CA -0.348 44.025 45.100 -1.213 0.000 0.945 259 G HN 0.380 nan 8.290 nan 0.000 0.494 260 Y N 1.720 121.854 120.300 -0.277 0.000 2.480 260 Y HA 0.247 4.796 4.550 -0.001 0.000 0.341 260 Y C 0.405 176.213 175.900 -0.154 0.000 1.031 260 Y CA -0.416 57.578 58.100 -0.177 0.000 1.295 260 Y CB 1.582 39.955 38.460 -0.146 0.000 1.162 260 Y HN 0.379 nan 8.280 nan 0.000 0.523 261 L N 5.243 126.391 121.223 -0.126 0.000 2.287 261 L HA 0.374 4.714 4.340 -0.001 0.000 0.280 261 L C 0.302 176.993 176.870 -0.299 0.000 1.055 261 L CA 0.186 54.824 54.840 -0.337 0.000 0.863 261 L CB 0.028 41.792 42.059 -0.491 0.000 1.245 261 L HN 0.604 nan 8.230 nan 0.000 0.432 262 N N 2.146 120.623 118.700 -0.373 0.000 2.405 262 N HA 0.045 4.784 4.740 -0.001 0.000 0.175 262 N C -0.287 174.717 175.510 -0.842 0.000 1.051 262 N CA 0.487 53.156 53.050 -0.634 0.000 0.899 262 N CB 0.343 38.294 38.487 -0.893 0.000 1.000 262 N HN 0.792 nan 8.380 nan 0.000 0.451 263 D N -1.683 118.379 120.400 -0.563 0.000 2.779 263 D HA 0.173 4.812 4.640 -0.001 0.000 0.331 263 D C -0.657 175.521 176.300 -0.203 0.000 1.331 263 D CA -0.511 53.280 54.000 -0.349 0.000 0.866 263 D CB 0.962 41.593 40.800 -0.282 0.000 1.409 263 D HN -0.148 nan 8.370 nan 0.000 0.486 264 R N -0.462 119.984 120.500 -0.090 0.000 3.502 264 R HA -0.113 4.226 4.340 -0.001 0.000 0.266 264 R C 1.118 177.351 176.300 -0.112 0.000 1.077 264 R CA 0.626 56.690 56.100 -0.060 0.000 0.718 264 R CB -2.479 27.807 30.300 -0.022 0.000 1.120 264 R HN 0.368 nan 8.270 nan 0.000 0.457 265 V N 0.221 120.059 119.914 -0.126 0.000 2.261 265 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 265 V C 2.109 178.146 176.094 -0.094 0.000 1.047 265 V CA 2.313 64.526 62.300 -0.145 0.000 1.015 265 V CB -0.215 31.532 31.823 -0.127 0.000 0.642 265 V HN 0.300 nan 8.190 nan 0.000 0.446 266 D N -0.423 119.943 120.400 -0.058 0.000 2.097 266 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 266 D C 2.202 178.489 176.300 -0.022 0.000 0.989 266 D CA 1.471 55.451 54.000 -0.033 0.000 0.827 266 D CB -0.232 40.555 40.800 -0.021 0.000 0.966 266 D HN 0.563 nan 8.370 nan 0.000 0.456 267 E N 0.053 120.239 120.200 -0.022 0.000 2.085 267 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 267 E C 1.833 178.438 176.600 0.008 0.000 0.994 267 E CA 0.752 57.149 56.400 -0.005 0.000 0.801 267 E CB 0.055 29.753 29.700 -0.003 0.000 0.743 267 E HN 0.258 nan 8.360 nan 0.000 0.453 268 L N 0.356 121.566 121.223 -0.021 0.000 2.664 268 L HA 0.042 4.382 4.340 -0.001 0.000 0.233 268 L C 2.134 179.037 176.870 0.055 0.000 1.113 268 L CA -0.344 54.510 54.840 0.023 0.000 0.896 268 L CB 0.146 42.158 42.059 -0.078 0.000 1.163 268 L HN 0.173 nan 8.230 nan 0.000 0.497 269 L N 0.887 122.102 121.223 -0.012 0.000 1.989 269 L HA -0.244 4.095 4.340 -0.001 0.000 0.211 269 L C 2.424 179.353 176.870 0.098 0.000 1.071 269 L CA 2.117 56.965 54.840 0.013 0.000 0.749 269 L CB -0.417 41.631 42.059 -0.019 0.000 0.890 269 L HN 0.306 nan 8.230 nan 0.000 0.431 270 E N -0.585 119.661 120.200 0.077 0.000 2.049 270 E HA -0.353 3.997 4.350 -0.001 0.000 0.198 270 E C 2.217 178.887 176.600 0.117 0.000 1.007 270 E CA 1.796 58.245 56.400 0.081 0.000 0.809 270 E CB -0.154 29.579 29.700 0.054 0.000 0.749 270 E HN 0.359 nan 8.360 nan 0.000 0.450 271 K N -0.208 120.282 120.400 0.150 0.000 2.057 271 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 271 K C 0.285 177.006 176.600 0.202 0.000 1.049 271 K CA 0.983 57.366 56.287 0.160 0.000 0.931 271 K CB -0.627 31.979 32.500 0.176 0.000 0.714 271 K HN 0.100 nan 8.250 nan 0.000 0.440 275 S N -1.066 114.630 115.700 -0.007 0.000 2.514 275 S HA 0.200 4.670 4.470 -0.001 0.000 0.223 275 S C 0.503 174.968 174.600 -0.225 0.000 1.046 275 S CA -0.074 58.047 58.200 -0.131 0.000 0.914 275 S CB 0.478 63.553 63.200 -0.208 0.000 0.807 275 S HN 0.078 nan 8.310 nan 0.000 0.497 276 Y N 2.541 122.810 120.300 -0.052 0.000 2.361 276 Y HA 0.433 4.982 4.550 -0.001 0.000 0.332 276 Y C 0.950 176.855 175.900 0.009 0.000 1.101 276 Y CA -0.960 57.125 58.100 -0.025 0.000 1.137 276 Y CB 1.026 39.470 38.460 -0.027 0.000 1.207 276 Y HN -0.006 nan 8.280 nan 0.000 0.463 277 D N 1.997 122.506 120.400 0.182 0.000 2.117 277 D HA -0.064 4.576 4.640 -0.001 0.000 0.198 277 D C 0.065 176.446 176.300 0.134 0.000 0.982 277 D CA 1.769 55.849 54.000 0.132 0.000 0.828 277 D CB 0.402 41.273 40.800 0.118 0.000 0.967 277 D HN 0.349 nan 8.370 nan 0.000 0.464 278 I N 1.005 121.655 120.570 0.133 0.000 2.466 278 I HA 0.177 4.347 4.170 -0.001 0.000 0.289 278 I C -0.745 175.354 176.117 -0.031 0.000 1.026 278 I CA -0.720 60.610 61.300 0.051 0.000 1.078 278 I CB 2.900 40.909 38.000 0.015 0.000 1.249 278 I HN -0.379 nan 8.210 nan 0.000 0.429 279 V N 7.145 127.031 119.914 -0.048 0.000 2.417 279 V HA 0.445 4.565 4.120 -0.001 0.000 0.291 279 V C -0.141 175.839 176.094 -0.191 0.000 1.024 279 V CA -0.548 61.689 62.300 -0.105 0.000 0.861 279 V CB 1.812 33.645 31.823 0.017 0.000 0.985 279 V HN 0.459 nan 8.190 nan 0.000 0.436 280 L N 5.493 126.526 121.223 -0.316 0.000 2.294 280 L HA 0.525 4.864 4.340 -0.001 0.000 0.283 280 L C -0.489 176.260 176.870 -0.201 0.000 1.015 280 L CA -0.626 54.020 54.840 -0.323 0.000 0.831 280 L CB 1.654 43.353 42.059 -0.599 0.000 1.217 280 L HN 0.356 nan 8.230 nan 0.000 0.420 281 V N 4.181 124.013 119.914 -0.136 0.000 2.385 281 V HA 0.175 4.295 4.120 -0.001 0.000 0.269 281 V C 0.542 176.588 176.094 -0.080 0.000 1.043 281 V CA -0.714 61.516 62.300 -0.116 0.000 0.906 281 V CB 0.767 32.530 31.823 -0.101 0.000 0.995 281 V HN 0.765 nan 8.190 nan 0.000 0.467 282 K N 2.158 122.506 120.400 -0.087 0.000 3.257 282 K HA -0.215 4.105 4.320 -0.001 0.000 0.270 282 K C -0.023 176.581 176.600 0.006 0.000 0.984 282 K CA 0.594 56.847 56.287 -0.058 0.000 0.739 282 K CB -0.515 31.952 32.500 -0.056 0.000 1.351 282 K HN 0.788 nan 8.250 nan 0.000 0.463 283 E N 1.377 121.614 120.200 0.061 0.000 2.145 283 E HA 0.157 4.506 4.350 -0.001 0.000 0.270 283 E C 0.019 176.708 176.600 0.149 0.000 0.906 283 E CA -0.531 55.931 56.400 0.103 0.000 0.761 283 E CB 0.949 30.702 29.700 0.089 0.000 1.116 283 E HN 0.110 nan 8.360 nan 0.000 0.408 284 E N 2.167 122.419 120.200 0.087 0.000 2.437 284 E HA 0.137 4.487 4.350 -0.001 0.000 0.195 284 E C -0.407 176.214 176.600 0.034 0.000 1.029 284 E CA -0.017 56.410 56.400 0.044 0.000 0.948 284 E CB 0.267 30.011 29.700 0.072 0.000 1.082 284 E HN 0.445 nan 8.360 nan 0.000 0.456 285 S N -0.737 115.008 115.700 0.075 0.000 2.634 285 S HA 0.507 4.977 4.470 -0.001 0.000 0.296 285 S C 0.287 174.940 174.600 0.089 0.000 1.104 285 S CA -0.744 57.492 58.200 0.060 0.000 0.920 285 S CB 1.201 64.433 63.200 0.053 0.000 1.111 285 S HN 0.081 nan 8.310 nan 0.000 0.493 286 L N 1.435 122.679 121.223 0.035 0.000 2.741 286 L HA 0.296 4.635 4.340 -0.001 0.000 0.237 286 L C 2.146 179.035 176.870 0.031 0.000 1.178 286 L CA 0.004 54.850 54.840 0.010 0.000 0.973 286 L CB -0.388 41.591 42.059 -0.134 0.000 1.255 286 L HN 0.941 nan 8.230 nan 0.000 0.498 287 E N -0.416 119.799 120.200 0.025 0.000 2.110 287 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 287 E C 1.868 178.464 176.600 -0.008 0.000 0.988 287 E CA 1.281 57.693 56.400 0.020 0.000 0.804 287 E CB -0.237 29.473 29.700 0.016 0.000 0.745 287 E HN 0.284 nan 8.360 nan 0.000 0.458 288 V N 1.415 121.273 119.914 -0.094 0.000 2.295 288 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 288 V C 2.413 178.484 176.094 -0.038 0.000 1.049 288 V CA 1.587 63.761 62.300 -0.209 0.000 1.024 288 V CB -0.127 31.407 31.823 -0.482 0.000 0.648 288 V HN 0.312 nan 8.190 nan 0.000 0.447 289 V N 0.600 120.519 119.914 0.009 0.000 2.358 289 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 289 V C 2.317 178.513 176.094 0.170 0.000 1.047 289 V CA 2.329 64.698 62.300 0.115 0.000 1.035 289 V CB -0.645 31.270 31.823 0.154 0.000 0.658 289 V HN 0.610 nan 8.190 nan 0.000 0.452 290 N N 0.962 119.761 118.700 0.166 0.000 2.149 290 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 290 N C 2.093 177.676 175.510 0.121 0.000 1.019 290 N CA 1.876 55.023 53.050 0.162 0.000 0.857 290 N CB -0.557 38.017 38.487 0.145 0.000 0.997 290 N HN 0.741 nan 8.380 nan 0.000 0.426 291 S N 0.290 116.063 115.700 0.122 0.000 2.402 291 S HA -0.020 4.450 4.470 -0.001 0.000 0.229 291 S C 2.064 176.752 174.600 0.145 0.000 1.021 291 S CA 0.577 58.862 58.200 0.141 0.000 0.974 291 S CB -0.505 62.812 63.200 0.196 0.000 0.800 291 S HN 0.257 nan 8.310 nan 0.000 0.484 292 I N 1.426 122.097 120.570 0.169 0.000 2.286 292 I HA -0.079 4.091 4.170 -0.001 0.000 0.245 292 I C 2.415 178.575 176.117 0.072 0.000 1.104 292 I CA 0.942 62.322 61.300 0.134 0.000 1.397 292 I CB -0.394 37.706 38.000 0.166 0.000 1.072 292 I HN 0.254 nan 8.210 nan 0.000 0.417 293 L N 0.161 121.429 121.223 0.075 0.000 2.079 293 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 293 L C 2.677 179.543 176.870 -0.007 0.000 1.081 293 L CA 1.275 56.129 54.840 0.024 0.000 0.752 293 L CB -0.641 41.438 42.059 0.032 0.000 0.896 293 L HN 0.303 nan 8.230 nan 0.000 0.433 294 Q N 0.683 120.499 119.800 0.026 0.000 2.084 294 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 294 Q C 2.110 178.109 176.000 -0.001 0.000 0.978 294 Q CA 1.681 57.495 55.803 0.018 0.000 0.844 294 Q CB -0.022 28.743 28.738 0.044 0.000 0.898 294 Q HN 0.230 nan 8.270 nan 0.000 0.426 295 K N -0.807 119.596 120.400 0.005 0.000 2.211 295 K HA -0.029 4.291 4.320 -0.001 0.000 0.203 295 K C 1.892 178.471 176.600 -0.036 0.000 1.050 295 K CA 1.560 57.839 56.287 -0.013 0.000 0.945 295 K CB -0.060 32.431 32.500 -0.015 0.000 0.732 295 K HN 0.282 nan 8.250 nan 0.000 0.451 296 T N 1.181 115.707 114.554 -0.046 0.000 3.010 296 T HA 0.143 4.492 4.350 -0.001 0.000 0.252 296 T C 1.264 175.897 174.700 -0.113 0.000 1.047 296 T CA 0.212 62.273 62.100 -0.065 0.000 1.140 296 T CB 0.188 69.029 68.868 -0.046 0.000 0.885 296 T HN -0.030 nan 8.240 nan 0.000 0.464 297 L N 0.000 121.114 121.223 -0.181 0.000 2.949 297 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 297 L CA 0.000 54.604 54.840 -0.393 0.000 0.813 297 L CB 0.000 41.644 42.059 -0.692 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502