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 1ur2_1_A DATA FIRST_RESID 25 DATA SEQUENCE TGLKSAYKDN FLIGAALNAT IASGADERLN TLIAKEFNSI TPENCMKWGV DATA SEQUENCE LRDAQGQWNW KDADAFVAFG TKHNLHMVGH TLVWHSQIHD EVFKNADGSY DATA SEQUENCE ISKAALQKKM EEHITTLAGR YKGKLAAWDV VNEAVGDDLK MRDSHWYKIM DATA SEQUENCE GDDFIYNAFT LANEVDPKAH LMYNDYNIER TGKREATVEM IERLQKRGMP DATA SEQUENCE IHGLGIQGHL GIDTPPIAEI EKSIIAFAKL GLRVHFTSLD VDVLPSVWEL DATA SEQUENCE PVAEVSTRFE YKPERDPYTK GLPQEMQDKL AKRYEDLFKL FIKHSDKIDR DATA SEQUENCE ATFWGVSDDA SWLNGFPIPG RTNYPLLFDR KLQPKDAYFR LLDLKRLEHH DATA SEQUENCE H 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.725 174.700 0.041 0.000 1.109 25 T CA 0.000 62.117 62.100 0.028 0.000 1.349 25 T CB 0.000 68.875 68.868 0.012 0.000 0.612 26 G N -0.538 108.284 108.800 0.036 0.000 2.563 26 G HA2 0.545 4.502 3.960 -0.005 0.000 0.283 26 G HA3 0.545 4.502 3.960 -0.005 0.000 0.283 26 G C 0.893 175.802 174.900 0.015 0.000 1.309 26 G CA -0.772 44.356 45.100 0.047 0.000 1.022 26 G HN 0.742 nan 8.290 nan 0.000 0.501 27 L N -0.439 120.780 121.223 -0.007 0.000 2.012 27 L HA -0.153 4.184 4.340 -0.005 0.000 0.210 27 L C 3.000 179.954 176.870 0.141 0.000 1.073 27 L CA 2.198 57.055 54.840 0.028 0.000 0.748 27 L CB -0.338 41.684 42.059 -0.061 0.000 0.891 27 L HN 0.737 nan 8.230 nan 0.000 0.431 28 K N -0.793 119.646 120.400 0.065 0.000 2.147 28 K HA -0.088 4.229 4.320 -0.005 0.000 0.205 28 K C 1.863 178.523 176.600 0.101 0.000 1.049 28 K CA 1.739 58.097 56.287 0.118 0.000 0.936 28 K CB -0.514 32.040 32.500 0.091 0.000 0.722 28 K HN 0.044 nan 8.250 nan 0.000 0.446 29 S N 0.833 116.567 115.700 0.057 0.000 2.377 29 S HA 0.056 4.523 4.470 -0.005 0.000 0.223 29 S C 2.237 176.836 174.600 -0.002 0.000 1.030 29 S CA 0.681 58.895 58.200 0.022 0.000 0.970 29 S CB -0.404 62.800 63.200 0.007 0.000 0.830 29 S HN 0.521 nan 8.310 nan 0.000 0.473 30 A N 0.388 123.210 122.820 0.002 0.000 1.940 30 A HA -0.106 4.211 4.320 -0.005 0.000 0.219 30 A C 1.458 178.896 177.584 -0.244 0.000 1.176 30 A CA 1.431 53.404 52.037 -0.107 0.000 0.631 30 A CB -0.692 18.251 19.000 -0.096 0.000 0.814 30 A HN 0.594 nan 8.150 nan 0.000 0.446 31 Y N -0.827 119.437 120.300 -0.061 0.000 2.524 31 Y HA 0.186 4.733 4.550 -0.006 0.000 0.266 31 Y C 1.822 177.618 175.900 -0.172 0.000 1.180 31 Y CA 0.195 58.214 58.100 -0.136 0.000 1.244 31 Y CB 0.086 38.509 38.460 -0.061 0.000 1.125 31 Y HN 0.334 nan 8.280 nan 0.000 0.524 32 K N 0.587 120.974 120.400 -0.022 0.000 2.074 32 K HA -0.252 4.065 4.320 -0.005 0.000 0.209 32 K C 1.359 177.917 176.600 -0.071 0.000 1.048 32 K CA 2.142 58.414 56.287 -0.025 0.000 0.926 32 K CB -0.071 32.413 32.500 -0.027 0.000 0.713 32 K HN 0.177 nan 8.250 nan 0.000 0.444 33 D N -0.548 119.783 120.400 -0.116 0.000 2.349 33 D HA -0.000 4.636 4.640 -0.005 0.000 0.224 33 D C 0.683 176.895 176.300 -0.147 0.000 1.029 33 D CA 0.575 54.504 54.000 -0.119 0.000 0.879 33 D CB 0.156 40.877 40.800 -0.133 0.000 0.906 33 D HN 0.344 nan 8.370 nan 0.000 0.528 34 N N -1.479 117.067 118.700 -0.256 0.000 2.607 34 N HA 0.198 4.935 4.740 -0.005 0.000 0.207 34 N C -0.488 174.818 175.510 -0.340 0.000 1.040 34 N CA 0.282 53.069 53.050 -0.438 0.000 0.947 34 N CB 0.501 38.427 38.487 -0.935 0.000 1.293 34 N HN 0.024 nan 8.380 nan 0.000 0.446 35 F N -1.091 118.926 119.950 0.112 0.000 2.799 35 F HA 0.413 4.937 4.527 -0.006 0.000 0.316 35 F C -1.416 174.417 175.800 0.055 0.000 1.155 35 F CA -1.505 56.514 58.000 0.031 0.000 0.916 35 F CB 0.538 39.526 39.000 -0.022 0.000 1.294 35 F HN -0.316 nan 8.300 nan 0.000 0.447 36 L N 2.913 124.286 121.223 0.250 0.000 2.483 36 L HA 0.264 4.601 4.340 -0.005 0.000 0.276 36 L C -0.267 176.793 176.870 0.317 0.000 1.213 36 L CA -0.176 54.773 54.840 0.181 0.000 0.843 36 L CB 0.150 42.205 42.059 -0.006 0.000 1.107 36 L HN 0.377 nan 8.230 nan 0.000 0.487 37 I N 1.870 122.638 120.570 0.329 0.000 2.382 37 I HA 0.459 4.625 4.170 -0.005 0.000 0.286 37 I C 0.464 176.904 176.117 0.538 0.000 1.002 37 I CA 0.008 61.575 61.300 0.446 0.000 1.135 37 I CB 1.069 39.321 38.000 0.420 0.000 1.288 37 I HN 0.617 nan 8.210 nan 0.000 0.448 38 G N 4.146 113.253 108.800 0.511 0.000 2.600 38 G HA2 0.858 4.814 3.960 -0.005 0.000 0.303 38 G HA3 0.858 4.814 3.960 -0.005 0.000 0.303 38 G C -1.510 173.441 174.900 0.085 0.000 1.253 38 G CA -0.637 44.657 45.100 0.324 0.000 0.974 38 G HN 0.730 nan 8.290 nan 0.000 0.483 39 A N -0.685 121.957 122.820 -0.296 0.000 2.486 39 A HA 0.845 5.162 4.320 -0.005 0.000 0.300 39 A C -0.040 177.352 177.584 -0.320 0.000 1.048 39 A CA -0.067 51.687 52.037 -0.472 0.000 0.696 39 A CB 1.458 19.740 19.000 -1.196 0.000 1.278 39 A HN 2.046 nan 8.150 nan 0.000 0.405 40 A N 1.845 124.430 122.820 -0.393 0.000 2.409 40 A HA 0.603 4.919 4.320 -0.005 0.000 0.267 40 A C -0.362 176.927 177.584 -0.491 0.000 1.127 40 A CA 0.050 51.702 52.037 -0.641 0.000 0.795 40 A CB -0.323 17.751 19.000 -1.544 0.000 1.061 40 A HN 0.813 nan 8.150 nan 0.000 0.502 41 L N 3.395 124.427 121.223 -0.318 0.000 2.313 41 L HA 0.300 4.637 4.340 -0.005 0.000 0.283 41 L C 0.158 176.910 176.870 -0.197 0.000 1.013 41 L CA -1.001 53.696 54.840 -0.238 0.000 0.816 41 L CB 1.477 43.425 42.059 -0.184 0.000 1.236 41 L HN 0.956 nan 8.230 nan 0.000 0.419 42 N N 2.273 120.857 118.700 -0.192 0.000 2.294 42 N HA 0.193 4.930 4.740 -0.005 0.000 0.248 42 N C 0.847 176.309 175.510 -0.079 0.000 1.300 42 N CA 0.062 53.038 53.050 -0.124 0.000 0.925 42 N CB 0.694 39.126 38.487 -0.092 0.000 1.188 42 N HN 0.591 nan 8.380 nan 0.000 0.512 43 A N -0.658 122.139 122.820 -0.037 0.000 1.969 43 A HA -0.104 4.213 4.320 -0.005 0.000 0.218 43 A C 1.995 179.565 177.584 -0.024 0.000 1.169 43 A CA 1.702 53.734 52.037 -0.008 0.000 0.635 43 A CB -1.424 17.587 19.000 0.019 0.000 0.810 43 A HN 0.792 nan 8.150 nan 0.000 0.445 44 T N 0.449 114.982 114.554 -0.034 0.000 2.708 44 T HA -0.100 4.247 4.350 -0.005 0.000 0.266 44 T C 1.793 176.451 174.700 -0.071 0.000 1.037 44 T CA 1.609 63.688 62.100 -0.035 0.000 1.146 44 T CB -0.395 68.457 68.868 -0.026 0.000 0.865 44 T HN 0.448 nan 8.240 nan 0.000 0.435 45 I N 1.337 121.834 120.570 -0.121 0.000 2.202 45 I HA -0.119 4.048 4.170 -0.005 0.000 0.242 45 I C 2.811 178.720 176.117 -0.347 0.000 1.091 45 I CA 1.096 62.274 61.300 -0.204 0.000 1.368 45 I CB -0.428 37.428 38.000 -0.240 0.000 1.058 45 I HN 0.164 nan 8.210 nan 0.000 0.410 46 A N 0.599 123.212 122.820 -0.346 0.000 2.172 46 A HA -0.138 4.179 4.320 -0.005 0.000 0.216 46 A C 2.390 179.879 177.584 -0.159 0.000 1.154 46 A CA 1.434 53.190 52.037 -0.468 0.000 0.701 46 A CB -0.679 18.213 19.000 -0.180 0.000 0.789 46 A HN 0.541 nan 8.150 nan 0.000 0.465 47 S N -1.250 114.416 115.700 -0.057 0.000 2.442 47 S HA 0.204 4.671 4.470 -0.005 0.000 0.236 47 S C 1.661 176.326 174.600 0.108 0.000 1.007 47 S CA 1.351 59.574 58.200 0.039 0.000 0.965 47 S CB -0.679 62.538 63.200 0.029 0.000 0.773 47 S HN 1.907 nan 8.310 nan 0.000 0.504 48 G N 0.530 109.410 108.800 0.134 0.000 2.162 48 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.260 48 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.260 48 G C 0.876 175.864 174.900 0.146 0.000 0.976 48 G CA 0.287 45.547 45.100 0.266 0.000 0.655 48 G HN 1.325 nan 8.290 nan 0.000 0.533 49 A N -0.488 122.381 122.820 0.081 0.000 2.119 49 A HA 0.299 4.616 4.320 -0.005 0.000 0.216 49 A C 1.200 178.810 177.584 0.044 0.000 1.152 49 A CA 1.531 53.600 52.037 0.054 0.000 0.708 49 A CB 0.049 19.071 19.000 0.035 0.000 0.805 49 A HN 0.459 nan 8.150 nan 0.000 0.460 50 D N -0.050 120.376 120.400 0.043 0.000 2.467 50 D HA 0.233 4.870 4.640 -0.005 0.000 0.220 50 D C 1.092 177.413 176.300 0.036 0.000 1.103 50 D CA -0.125 53.889 54.000 0.023 0.000 0.886 50 D CB 0.940 41.738 40.800 -0.003 0.000 1.025 50 D HN 0.416 nan 8.370 nan 0.000 0.514 51 E N 4.228 124.447 120.200 0.032 0.000 2.118 51 E HA -0.218 4.129 4.350 -0.005 0.000 0.195 51 E C 1.332 177.940 176.600 0.012 0.000 0.992 51 E CA 1.336 57.755 56.400 0.032 0.000 0.804 51 E CB 0.068 29.782 29.700 0.023 0.000 0.741 51 E HN 0.346 nan 8.360 nan 0.000 0.458 52 R N 0.090 120.587 120.500 -0.004 0.000 2.073 52 R HA -0.031 4.306 4.340 -0.005 0.000 0.234 52 R C 2.630 178.901 176.300 -0.048 0.000 1.134 52 R CA 1.572 57.656 56.100 -0.026 0.000 0.952 52 R CB -0.552 29.731 30.300 -0.028 0.000 0.850 52 R HN 0.290 nan 8.270 nan 0.000 0.433 53 L N 1.023 122.222 121.223 -0.041 0.000 2.093 53 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 53 L C 1.889 178.748 176.870 -0.017 0.000 1.085 53 L CA 0.957 55.762 54.840 -0.058 0.000 0.755 53 L CB -0.425 41.596 42.059 -0.063 0.000 0.904 53 L HN 0.200 nan 8.230 nan 0.000 0.435 54 N N -0.565 118.157 118.700 0.037 0.000 2.104 54 N HA -0.172 4.565 4.740 -0.005 0.000 0.190 54 N C 1.778 177.249 175.510 -0.064 0.000 1.024 54 N CA 1.949 55.026 53.050 0.045 0.000 0.853 54 N CB -0.661 37.892 38.487 0.110 0.000 1.008 54 N HN 0.254 nan 8.380 nan 0.000 0.424 55 T N 1.926 116.456 114.554 -0.039 0.000 2.737 55 T HA -0.025 4.322 4.350 -0.005 0.000 0.265 55 T C 2.053 176.704 174.700 -0.082 0.000 1.038 55 T CA 0.486 62.555 62.100 -0.051 0.000 1.144 55 T CB -0.329 68.519 68.868 -0.034 0.000 0.866 55 T HN 0.173 nan 8.240 nan 0.000 0.434 56 L N 0.468 121.625 121.223 -0.110 0.000 2.017 56 L HA -0.067 4.269 4.340 -0.005 0.000 0.208 56 L C 2.281 179.071 176.870 -0.133 0.000 1.073 56 L CA 1.540 56.269 54.840 -0.184 0.000 0.745 56 L CB -0.319 41.560 42.059 -0.300 0.000 0.894 56 L HN 0.258 nan 8.230 nan 0.000 0.432 57 I N -0.017 120.534 120.570 -0.031 0.000 2.179 57 I HA -0.291 3.876 4.170 -0.005 0.000 0.242 57 I C 2.757 178.913 176.117 0.066 0.000 1.088 57 I CA 1.214 62.606 61.300 0.153 0.000 1.357 57 I CB -0.563 37.536 38.000 0.166 0.000 1.051 57 I HN 0.344 nan 8.210 nan 0.000 0.409 58 A N 0.549 123.315 122.820 -0.090 0.000 1.972 58 A HA -0.261 4.056 4.320 -0.005 0.000 0.219 58 A C 2.396 179.956 177.584 -0.040 0.000 1.169 58 A CA 1.908 53.887 52.037 -0.097 0.000 0.635 58 A CB -0.522 18.395 19.000 -0.138 0.000 0.810 58 A HN 0.397 nan 8.150 nan 0.000 0.446 59 K N -0.793 119.571 120.400 -0.060 0.000 2.057 59 K HA -0.136 4.181 4.320 -0.005 0.000 0.206 59 K C 1.578 178.127 176.600 -0.086 0.000 1.050 59 K CA 1.533 57.786 56.287 -0.056 0.000 0.935 59 K CB -0.042 32.422 32.500 -0.059 0.000 0.715 59 K HN 0.390 nan 8.250 nan 0.000 0.439 60 E N -0.671 119.411 120.200 -0.196 0.000 2.251 60 E HA 0.071 4.417 4.350 -0.005 0.000 0.194 60 E C -0.177 176.109 176.600 -0.523 0.000 0.964 60 E CA 0.407 56.552 56.400 -0.425 0.000 0.868 60 E CB 0.350 29.570 29.700 -0.801 0.000 0.828 60 E HN 0.102 nan 8.360 nan 0.000 0.481 61 F N 1.712 121.707 119.950 0.074 0.000 2.532 61 F HA 0.241 4.765 4.527 -0.006 0.000 0.321 61 F C 0.930 176.783 175.800 0.089 0.000 1.089 61 F CA -1.097 56.967 58.000 0.106 0.000 0.926 61 F CB 1.095 40.155 39.000 0.101 0.000 1.168 61 F HN -0.167 nan 8.300 nan 0.000 0.459 62 N N -0.531 118.346 118.700 0.296 0.000 2.200 62 N HA 0.174 4.911 4.740 -0.005 0.000 0.224 62 N C -0.579 175.061 175.510 0.218 0.000 1.179 62 N CA -0.101 53.069 53.050 0.201 0.000 0.877 62 N CB 1.071 39.640 38.487 0.137 0.000 1.072 62 N HN 0.322 nan 8.380 nan 0.000 0.519 63 S N 0.308 116.168 115.700 0.266 0.000 2.546 63 S HA 0.803 5.270 4.470 -0.005 0.000 0.274 63 S C -1.221 173.500 174.600 0.201 0.000 1.121 63 S CA -0.893 57.475 58.200 0.281 0.000 0.887 63 S CB 0.729 64.117 63.200 0.312 0.000 1.094 63 S HN 0.299 nan 8.310 nan 0.000 0.474 64 I N 0.188 120.861 120.570 0.172 0.000 2.969 64 I HA 0.787 4.954 4.170 -0.005 0.000 0.307 64 I C -1.069 175.196 176.117 0.247 0.000 1.149 64 I CA -0.688 60.691 61.300 0.131 0.000 1.008 64 I CB 2.392 40.423 38.000 0.052 0.000 1.232 64 I HN 0.453 nan 8.210 nan 0.000 0.435 65 T N 3.401 118.063 114.554 0.180 0.000 2.916 65 T HA 0.500 4.847 4.350 -0.005 0.000 0.298 65 T C -2.896 171.650 174.700 -0.257 0.000 1.031 65 T CA -1.145 60.950 62.100 -0.008 0.000 0.993 65 T CB 2.090 70.922 68.868 -0.059 0.000 1.045 65 T HN 0.509 nan 8.240 nan 0.000 0.454 66 P HA 0.223 nan 4.420 nan 0.000 0.276 66 P C 0.483 177.571 177.300 -0.353 0.000 1.243 66 P CA -0.091 62.498 63.100 -0.851 0.000 0.768 66 P CB 1.296 32.285 31.700 -1.185 0.000 0.856 67 E N 3.293 123.296 120.200 -0.328 0.000 2.106 67 E HA -0.164 4.183 4.350 -0.005 0.000 0.192 67 E C 0.750 177.387 176.600 0.063 0.000 0.984 67 E CA 1.132 57.361 56.400 -0.286 0.000 0.806 67 E CB 0.245 29.721 29.700 -0.374 0.000 0.750 67 E HN 0.405 nan 8.360 nan 0.000 0.458 68 N N -1.465 117.252 118.700 0.029 0.000 2.113 68 N HA -0.028 4.709 4.740 -0.005 0.000 0.236 68 N C 1.649 177.203 175.510 0.073 0.000 1.263 68 N CA 0.731 53.843 53.050 0.104 0.000 0.831 68 N CB 0.226 38.766 38.487 0.088 0.000 1.259 68 N HN 0.283 nan 8.380 nan 0.000 0.469 69 C N 0.546 119.852 119.300 0.011 0.000 2.437 69 C HA 0.244 4.701 4.460 -0.005 0.000 0.283 69 C C 1.949 176.985 174.990 0.076 0.000 1.424 69 C CA 0.069 59.110 59.018 0.037 0.000 1.782 69 C CB -1.357 26.405 27.740 0.036 0.000 1.833 69 C HN 0.229 nan 8.230 nan 0.000 0.532 70 M N 0.312 119.959 119.600 0.079 0.000 2.383 70 M HA 0.186 4.662 4.480 -0.005 0.000 0.247 70 M C 0.264 176.698 176.300 0.223 0.000 1.117 70 M CA 0.192 55.604 55.300 0.187 0.000 0.995 70 M CB -0.027 32.701 32.600 0.214 0.000 1.480 70 M HN 0.284 nan 8.290 nan 0.000 0.485 71 K N 0.734 121.242 120.400 0.181 0.000 2.326 71 K HA -0.067 4.250 4.320 -0.005 0.000 0.275 71 K C 0.598 177.348 176.600 0.250 0.000 1.018 71 K CA -0.374 56.053 56.287 0.233 0.000 0.962 71 K CB 0.988 33.628 32.500 0.233 0.000 0.953 71 K HN 0.196 nan 8.250 nan 0.000 0.475 72 W N 3.158 124.510 121.300 0.087 0.000 2.302 72 W HA -0.182 4.474 4.660 -0.006 0.000 0.320 72 W C 1.444 177.887 176.519 -0.125 0.000 1.241 72 W CA 2.504 59.828 57.345 -0.034 0.000 1.264 72 W CB -0.710 28.633 29.460 -0.194 0.000 1.154 72 W HN 0.805 nan 8.180 nan 0.000 0.483 73 G N -0.455 108.423 108.800 0.130 0.000 2.679 73 G HA2 -0.015 3.942 3.960 -0.005 0.000 0.212 73 G HA3 -0.015 3.942 3.960 -0.005 0.000 0.212 73 G C 1.295 176.165 174.900 -0.050 0.000 1.137 73 G CA 1.007 45.957 45.100 -0.249 0.000 0.787 73 G HN 0.226 nan 8.290 nan 0.000 0.534 74 V N -0.065 119.870 119.914 0.035 0.000 2.672 74 V HA 0.101 4.218 4.120 -0.005 0.000 0.242 74 V C 2.342 178.451 176.094 0.026 0.000 1.059 74 V CA 0.634 62.960 62.300 0.044 0.000 1.081 74 V CB 0.001 31.860 31.823 0.060 0.000 0.752 74 V HN 0.313 nan 8.190 nan 0.000 0.472 75 L N 0.399 121.620 121.223 -0.003 0.000 2.141 75 L HA 0.085 4.422 4.340 -0.005 0.000 0.209 75 L C 1.141 177.873 176.870 -0.230 0.000 1.094 75 L CA 1.654 56.423 54.840 -0.118 0.000 0.763 75 L CB -0.281 41.693 42.059 -0.141 0.000 0.908 75 L HN 0.241 nan 8.230 nan 0.000 0.437 76 R N -0.075 120.317 120.500 -0.180 0.000 2.807 76 R HA 0.368 4.705 4.340 -0.005 0.000 0.276 76 R C -0.843 175.474 176.300 0.028 0.000 0.979 76 R CA -0.660 55.288 56.100 -0.253 0.000 0.928 76 R CB 1.275 31.256 30.300 -0.531 0.000 1.191 76 R HN 0.116 nan 8.270 nan 0.000 0.471 77 D N 0.836 121.182 120.400 -0.090 0.000 2.478 77 D HA 0.186 4.823 4.640 -0.005 0.000 0.269 77 D C 0.741 176.735 176.300 -0.511 0.000 1.232 77 D CA -0.609 53.283 54.000 -0.180 0.000 1.059 77 D CB 0.510 41.226 40.800 -0.140 0.000 1.104 77 D HN 0.444 nan 8.370 nan 0.000 0.566 78 A N -0.923 121.423 122.820 -0.790 0.000 2.121 78 A HA -0.154 4.162 4.320 -0.005 0.000 0.218 78 A C 1.832 179.225 177.584 -0.319 0.000 1.154 78 A CA 1.071 52.651 52.037 -0.761 0.000 0.679 78 A CB -0.715 17.968 19.000 -0.528 0.000 0.795 78 A HN 0.593 nan 8.150 nan 0.000 0.458 79 Q N -1.647 118.021 119.800 -0.220 0.000 2.360 79 Q HA 0.252 4.589 4.340 -0.005 0.000 0.202 79 Q C 1.073 177.026 176.000 -0.078 0.000 0.915 79 Q CA 0.326 56.060 55.803 -0.116 0.000 0.943 79 Q CB 0.193 28.883 28.738 -0.080 0.000 1.064 79 Q HN 0.833 nan 8.270 nan 0.000 0.511 80 G N 1.041 109.774 108.800 -0.110 0.000 2.157 80 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.248 80 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.248 80 G C -0.090 174.700 174.900 -0.184 0.000 0.979 80 G CA -0.176 44.859 45.100 -0.108 0.000 0.650 80 G HN 0.336 nan 8.290 nan 0.000 0.529 81 Q N -0.872 118.858 119.800 -0.116 0.000 2.327 81 Q HA 0.473 4.810 4.340 -0.005 0.000 0.254 81 Q C -0.314 175.620 176.000 -0.110 0.000 0.952 81 Q CA -0.289 55.510 55.803 -0.007 0.000 0.884 81 Q CB 0.673 29.423 28.738 0.020 0.000 1.224 81 Q HN 0.421 nan 8.270 nan 0.000 0.422 82 W N 1.804 123.029 121.300 -0.125 0.000 2.496 82 W HA 0.381 5.037 4.660 -0.006 0.000 0.327 82 W C 0.166 176.500 176.519 -0.307 0.000 1.086 82 W CA -0.515 56.642 57.345 -0.314 0.000 1.222 82 W CB 0.874 30.085 29.460 -0.415 0.000 1.304 82 W HN 0.445 nan 8.180 nan 0.000 0.547 83 N N 1.891 120.475 118.700 -0.192 0.000 2.549 83 N HA 0.138 4.875 4.740 -0.005 0.000 0.281 83 N C -0.840 174.600 175.510 -0.117 0.000 1.084 83 N CA -0.842 52.159 53.050 -0.082 0.000 0.862 83 N CB 0.613 39.097 38.487 -0.005 0.000 1.333 83 N HN 0.577 nan 8.380 nan 0.000 0.523 84 W N 2.898 124.299 121.300 0.169 0.000 3.256 84 W HA 0.268 4.924 4.660 -0.006 0.000 0.269 84 W C 1.997 178.611 176.519 0.159 0.000 1.310 84 W CA -0.424 57.027 57.345 0.176 0.000 1.673 84 W CB 0.482 30.025 29.460 0.138 0.000 1.115 84 W HN 0.536 nan 8.180 nan 0.000 0.686 85 K N 0.916 121.486 120.400 0.284 0.000 2.020 85 K HA -0.230 4.087 4.320 -0.005 0.000 0.212 85 K C 1.315 178.041 176.600 0.209 0.000 1.050 85 K CA 2.241 58.657 56.287 0.215 0.000 0.929 85 K CB -0.160 32.426 32.500 0.143 0.000 0.714 85 K HN 0.006 nan 8.250 nan 0.000 0.443 86 D N -0.179 120.333 120.400 0.186 0.000 2.162 86 D HA -0.054 4.583 4.640 -0.005 0.000 0.203 86 D C 1.833 178.267 176.300 0.223 0.000 0.967 86 D CA 1.159 55.258 54.000 0.166 0.000 0.840 86 D CB -0.149 40.719 40.800 0.112 0.000 0.972 86 D HN 0.374 nan 8.370 nan 0.000 0.482 87 A N 1.315 124.312 122.820 0.295 0.000 1.902 87 A HA -0.188 4.129 4.320 -0.005 0.000 0.217 87 A C 1.845 179.654 177.584 0.374 0.000 1.181 87 A CA 1.631 53.889 52.037 0.369 0.000 0.623 87 A CB -0.375 18.994 19.000 0.615 0.000 0.818 87 A HN -0.003 nan 8.150 nan 0.000 0.443 88 D N -0.048 120.614 120.400 0.437 0.000 2.144 88 D HA -0.017 4.620 4.640 -0.005 0.000 0.199 88 D C 2.239 178.658 176.300 0.199 0.000 0.984 88 D CA 1.425 55.617 54.000 0.321 0.000 0.834 88 D CB -0.391 40.583 40.800 0.289 0.000 0.955 88 D HN 0.404 nan 8.370 nan 0.000 0.465 89 A N 0.300 123.240 122.820 0.199 0.000 1.908 89 A HA -0.188 4.129 4.320 -0.005 0.000 0.218 89 A C 2.141 179.822 177.584 0.161 0.000 1.181 89 A CA 1.137 53.268 52.037 0.157 0.000 0.627 89 A CB -1.077 18.007 19.000 0.140 0.000 0.818 89 A HN 0.292 nan 8.150 nan 0.000 0.445 90 F N 0.754 120.722 119.950 0.030 0.000 2.095 90 F HA -0.181 4.343 4.527 -0.005 0.000 0.298 90 F C 2.179 177.976 175.800 -0.005 0.000 1.104 90 F CA 2.179 60.171 58.000 -0.013 0.000 1.232 90 F CB -0.219 38.738 39.000 -0.072 0.000 0.987 90 F HN 0.031 nan 8.300 nan 0.000 0.475 91 V N 0.422 120.372 119.914 0.059 0.000 2.427 91 V HA -0.232 3.885 4.120 -0.005 0.000 0.248 91 V C 2.704 178.742 176.094 -0.092 0.000 1.051 91 V CA 1.496 63.726 62.300 -0.116 0.000 1.048 91 V CB -1.463 30.183 31.823 -0.296 0.000 0.666 91 V HN 0.495 nan 8.190 nan 0.000 0.456 92 A N -0.380 122.431 122.820 -0.014 0.000 1.933 92 A HA -0.234 4.083 4.320 -0.005 0.000 0.218 92 A C 2.100 179.664 177.584 -0.033 0.000 1.175 92 A CA 1.946 53.976 52.037 -0.012 0.000 0.628 92 A CB -0.666 18.352 19.000 0.030 0.000 0.814 92 A HN 0.521 nan 8.150 nan 0.000 0.444 93 F N 0.912 120.768 119.950 -0.156 0.000 2.084 93 F HA 0.002 4.525 4.527 -0.005 0.000 0.296 93 F C 2.370 178.090 175.800 -0.133 0.000 1.111 93 F CA 1.720 59.646 58.000 -0.124 0.000 1.224 93 F CB -0.633 38.266 39.000 -0.169 0.000 0.991 93 F HN 0.217 nan 8.300 nan 0.000 0.471 94 G N -1.137 107.603 108.800 -0.100 0.000 2.422 94 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.218 94 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.218 94 G C 1.609 176.425 174.900 -0.140 0.000 1.146 94 G CA 1.338 46.350 45.100 -0.148 0.000 0.769 94 G HN 0.390 nan 8.290 nan 0.000 0.547 95 T N 0.303 114.770 114.554 -0.145 0.000 2.737 95 T HA -0.073 4.274 4.350 -0.005 0.000 0.265 95 T C 2.224 176.817 174.700 -0.179 0.000 1.038 95 T CA 1.491 63.515 62.100 -0.126 0.000 1.144 95 T CB -0.137 68.673 68.868 -0.096 0.000 0.866 95 T HN 0.424 nan 8.240 nan 0.000 0.434 96 K N 0.350 120.585 120.400 -0.276 0.000 2.063 96 K HA -0.168 4.149 4.320 -0.005 0.000 0.208 96 K C 1.702 177.980 176.600 -0.536 0.000 1.048 96 K CA 1.393 57.421 56.287 -0.433 0.000 0.928 96 K CB -0.081 32.053 32.500 -0.611 0.000 0.713 96 K HN 0.442 nan 8.250 nan 0.000 0.442 97 H N -0.209 118.669 119.070 -0.320 0.000 2.529 97 H HA 0.040 4.593 4.556 -0.005 0.000 0.277 97 H C 0.055 175.293 175.328 -0.151 0.000 1.004 97 H CA 0.201 56.085 56.048 -0.274 0.000 1.167 97 H CB 0.074 29.588 29.762 -0.413 0.000 1.445 97 H HN 0.309 nan 8.280 nan 0.000 0.554 98 N N 1.158 119.827 118.700 -0.052 0.000 2.705 98 N HA -0.188 4.548 4.740 -0.005 0.000 0.255 98 N C -1.080 174.444 175.510 0.023 0.000 1.008 98 N CA 0.187 53.225 53.050 -0.020 0.000 0.742 98 N CB -1.614 36.864 38.487 -0.015 0.000 0.906 98 N HN 0.347 nan 8.380 nan 0.000 0.541 99 L N 1.062 122.299 121.223 0.024 0.000 2.322 99 L HA 0.320 4.657 4.340 -0.005 0.000 0.279 99 L C 1.127 178.048 176.870 0.084 0.000 1.036 99 L CA -1.015 53.869 54.840 0.072 0.000 0.807 99 L CB 1.322 43.422 42.059 0.068 0.000 1.226 99 L HN 0.319 nan 8.230 nan 0.000 0.433 100 H N 4.301 123.391 119.070 0.034 0.000 2.928 100 H HA 0.214 4.767 4.556 -0.005 0.000 0.338 100 H C -1.164 174.183 175.328 0.031 0.000 1.047 100 H CA 0.364 56.430 56.048 0.031 0.000 1.435 100 H CB 0.848 30.640 29.762 0.050 0.000 1.428 100 H HN 0.502 nan 8.280 nan 0.000 0.590 101 M N 5.381 124.755 119.600 -0.377 0.000 2.326 101 M HA 0.233 4.710 4.480 -0.005 0.000 0.306 101 M C -0.993 175.091 176.300 -0.361 0.000 1.054 101 M CA -1.028 54.150 55.300 -0.204 0.000 0.922 101 M CB 2.483 35.032 32.600 -0.085 0.000 1.632 101 M HN 0.211 nan 8.290 nan 0.000 0.436 102 V N 2.281 122.076 119.914 -0.199 0.000 2.370 102 V HA 0.539 4.656 4.120 -0.005 0.000 0.283 102 V C 0.563 176.400 176.094 -0.428 0.000 1.023 102 V CA -0.769 61.370 62.300 -0.269 0.000 0.857 102 V CB 1.394 33.167 31.823 -0.084 0.000 0.985 102 V HN 1.000 nan 8.190 nan 0.000 0.443 103 G N 2.416 110.682 108.800 -0.890 0.000 2.403 103 G HA2 0.428 4.385 3.960 -0.005 0.000 0.259 103 G HA3 0.428 4.385 3.960 -0.005 0.000 0.259 103 G C -0.762 173.801 174.900 -0.561 0.000 1.244 103 G CA 0.063 44.297 45.100 -1.444 0.000 0.849 103 G HN 0.906 nan 8.290 nan 0.000 0.532 104 H N -0.337 118.566 119.070 -0.279 0.000 3.096 104 H HA 0.586 5.139 4.556 -0.006 0.000 0.335 104 H C -0.786 174.641 175.328 0.166 0.000 0.990 104 H CA -0.266 55.785 56.048 0.005 0.000 1.393 104 H CB 1.980 31.702 29.762 -0.066 0.000 1.742 104 H HN 0.662 nan 8.280 nan 0.000 0.501 105 T N 4.794 119.300 114.554 -0.080 0.000 2.923 105 T HA 0.275 4.622 4.350 -0.005 0.000 0.311 105 T C 0.731 175.534 174.700 0.172 0.000 1.183 105 T CA -0.699 61.403 62.100 0.005 0.000 1.020 105 T CB 1.103 69.667 68.868 -0.506 0.000 1.165 105 T HN 0.557 nan 8.240 nan 0.000 0.482 106 L N 2.744 124.017 121.223 0.082 0.000 2.023 106 L HA 0.269 4.605 4.340 -0.005 0.000 0.205 106 L C 0.405 177.387 176.870 0.185 0.000 1.073 106 L CA 0.742 55.585 54.840 0.005 0.000 0.745 106 L CB 0.040 41.911 42.059 -0.313 0.000 0.900 106 L HN 0.387 nan 8.230 nan 0.000 0.435 107 V N -0.947 119.010 119.914 0.072 0.000 2.447 107 V HA 0.338 4.455 4.120 -0.005 0.000 0.292 107 V C -1.377 174.834 176.094 0.195 0.000 1.021 107 V CA -0.525 61.782 62.300 0.012 0.000 0.850 107 V CB 1.865 33.503 31.823 -0.308 0.000 1.005 107 V HN 0.256 nan 8.190 nan 0.000 0.426 108 W N 5.309 126.700 121.300 0.152 0.000 3.213 108 W HA 0.479 5.135 4.660 -0.005 0.000 0.318 108 W C 0.757 177.495 176.519 0.365 0.000 1.248 108 W CA -0.901 56.555 57.345 0.185 0.000 1.187 108 W CB 1.339 30.809 29.460 0.017 0.000 1.403 108 W HN 0.737 nan 8.180 nan 0.000 0.556 109 H N 0.456 119.548 119.070 0.037 0.000 2.548 109 H HA 0.342 4.895 4.556 -0.005 0.000 0.265 109 H C -0.230 174.774 175.328 -0.539 0.000 0.969 109 H CA 0.469 56.402 56.048 -0.192 0.000 1.155 109 H CB 0.112 29.746 29.762 -0.213 0.000 1.394 109 H HN 0.058 nan 8.280 nan 0.000 0.570 110 S N 0.693 115.395 115.700 -1.664 0.000 2.638 110 S HA 0.197 4.664 4.470 -0.005 0.000 0.298 110 S C -0.047 173.972 174.600 -0.968 0.000 1.111 110 S CA -0.772 56.544 58.200 -1.474 0.000 1.027 110 S CB 2.001 63.948 63.200 -2.087 0.000 1.064 110 S HN 0.410 nan 8.310 nan 0.000 0.525 111 Q N 0.062 119.523 119.800 -0.565 0.000 2.452 111 Q HA -0.186 4.150 4.340 -0.005 0.000 0.318 111 Q C -0.914 174.933 176.000 -0.256 0.000 1.386 111 Q CA 0.589 56.212 55.803 -0.300 0.000 0.872 111 Q CB -1.296 27.363 28.738 -0.132 0.000 1.151 111 Q HN 0.610 nan 8.270 nan 0.000 0.417 112 I N -0.456 119.918 120.570 -0.327 0.000 2.722 112 I HA 0.257 4.424 4.170 -0.005 0.000 0.292 112 I C -0.235 175.658 176.117 -0.373 0.000 1.267 112 I CA -0.981 60.092 61.300 -0.378 0.000 1.036 112 I CB 1.306 39.142 38.000 -0.273 0.000 1.281 112 I HN 0.118 nan 8.210 nan 0.000 0.423 113 H N 5.837 124.765 119.070 -0.236 0.000 2.815 113 H HA 0.074 4.627 4.556 -0.005 0.000 0.350 113 H C -0.059 175.172 175.328 -0.162 0.000 1.080 113 H CA -0.013 55.930 56.048 -0.174 0.000 1.433 113 H CB 1.001 30.658 29.762 -0.174 0.000 1.432 113 H HN 0.588 nan 8.280 nan 0.000 0.592 114 D N 2.543 122.970 120.400 0.046 0.000 2.263 114 D HA -0.114 4.522 4.640 -0.005 0.000 0.208 114 D C 1.485 177.759 176.300 -0.044 0.000 0.971 114 D CA 0.931 54.962 54.000 0.051 0.000 0.867 114 D CB 0.092 40.894 40.800 0.004 0.000 0.929 114 D HN 0.602 nan 8.370 nan 0.000 0.492 115 E N -0.151 119.999 120.200 -0.083 0.000 2.265 115 E HA -0.098 4.249 4.350 -0.005 0.000 0.196 115 E C 2.114 178.554 176.600 -0.266 0.000 0.996 115 E CA 0.133 56.447 56.400 -0.142 0.000 0.832 115 E CB -0.043 29.578 29.700 -0.131 0.000 0.756 115 E HN 0.121 nan 8.360 nan 0.000 0.491 116 V N -0.157 119.463 119.914 -0.490 0.000 2.407 116 V HA -0.215 3.902 4.120 -0.005 0.000 0.248 116 V C 1.291 176.818 176.094 -0.945 0.000 1.055 116 V CA 1.614 63.374 62.300 -0.901 0.000 1.049 116 V CB -0.347 30.456 31.823 -1.699 0.000 0.662 116 V HN 0.268 nan 8.190 nan 0.000 0.455 117 F N -0.603 119.125 119.950 -0.370 0.000 2.717 117 F HA 0.354 4.878 4.527 -0.005 0.000 0.297 117 F C 1.003 176.713 175.800 -0.150 0.000 1.113 117 F CA -0.105 57.696 58.000 -0.331 0.000 1.319 117 F CB 0.244 38.987 39.000 -0.429 0.000 1.097 117 F HN -0.024 nan 8.300 nan 0.000 0.595 118 K N 0.611 121.001 120.400 -0.016 0.000 2.422 118 K HA 0.299 4.616 4.320 -0.005 0.000 0.251 118 K C -0.684 175.877 176.600 -0.066 0.000 0.933 118 K CA -0.973 55.292 56.287 -0.036 0.000 0.798 118 K CB 1.630 34.059 32.500 -0.118 0.000 1.238 118 K HN -0.194 nan 8.250 nan 0.000 0.428 119 N N 0.622 119.288 118.700 -0.057 0.000 2.326 119 N HA 0.002 4.739 4.740 -0.005 0.000 0.239 119 N C 0.872 176.339 175.510 -0.071 0.000 1.301 119 N CA 0.109 53.124 53.050 -0.059 0.000 0.909 119 N CB 0.732 39.191 38.487 -0.047 0.000 1.156 119 N HN 0.748 nan 8.380 nan 0.000 0.462 120 A N 0.423 123.207 122.820 -0.061 0.000 2.070 120 A HA -0.184 4.133 4.320 -0.005 0.000 0.220 120 A C 1.237 178.784 177.584 -0.062 0.000 1.159 120 A CA 1.633 53.635 52.037 -0.060 0.000 0.656 120 A CB -0.399 18.571 19.000 -0.049 0.000 0.800 120 A HN 0.769 nan 8.150 nan 0.000 0.453 121 D N -2.445 117.917 120.400 -0.063 0.000 2.349 121 D HA 0.261 4.898 4.640 -0.005 0.000 0.224 121 D C 1.215 177.461 176.300 -0.089 0.000 1.029 121 D CA 1.089 55.049 54.000 -0.066 0.000 0.879 121 D CB -0.394 40.373 40.800 -0.056 0.000 0.906 121 D HN 0.712 nan 8.370 nan 0.000 0.528 122 G N -0.046 108.686 108.800 -0.112 0.000 2.232 122 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.226 122 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.226 122 G C 0.421 175.181 174.900 -0.233 0.000 0.996 122 G CA 0.230 45.231 45.100 -0.165 0.000 0.626 122 G HN 0.820 nan 8.290 nan 0.000 0.509 123 S N 0.472 116.070 115.700 -0.170 0.000 2.576 123 S HA 0.617 5.084 4.470 -0.005 0.000 0.276 123 S C 0.131 174.659 174.600 -0.121 0.000 1.339 123 S CA -0.590 57.509 58.200 -0.169 0.000 1.039 123 S CB 1.146 64.296 63.200 -0.083 0.000 0.902 123 S HN 0.380 nan 8.310 nan 0.000 0.516 124 Y N 1.683 121.932 120.300 -0.084 0.000 2.336 124 Y HA 0.330 4.877 4.550 -0.005 0.000 0.331 124 Y C 0.964 176.827 175.900 -0.061 0.000 1.211 124 Y CA -1.640 56.408 58.100 -0.087 0.000 1.346 124 Y CB 0.236 38.651 38.460 -0.076 0.000 1.271 124 Y HN 0.706 nan 8.280 nan 0.000 0.538 125 I N 0.028 120.677 120.570 0.131 0.000 2.945 125 I HA 0.396 4.563 4.170 -0.005 0.000 0.292 125 I C 0.455 176.596 176.117 0.039 0.000 1.093 125 I CA -0.863 60.466 61.300 0.048 0.000 1.336 125 I CB 0.836 38.837 38.000 0.002 0.000 1.435 125 I HN 0.573 nan 8.210 nan 0.000 0.593 126 S N 2.527 118.243 115.700 0.026 0.000 2.584 126 S HA 0.083 4.550 4.470 -0.005 0.000 0.270 126 S C 0.928 175.541 174.600 0.021 0.000 1.346 126 S CA -0.278 57.936 58.200 0.023 0.000 1.018 126 S CB 1.182 64.396 63.200 0.024 0.000 0.899 126 S HN 0.908 nan 8.310 nan 0.000 0.542 127 K N 1.282 121.695 120.400 0.022 0.000 2.074 127 K HA -0.177 4.140 4.320 -0.005 0.000 0.209 127 K C 2.230 178.870 176.600 0.068 0.000 1.048 127 K CA 1.465 57.778 56.287 0.044 0.000 0.926 127 K CB -0.879 31.645 32.500 0.040 0.000 0.713 127 K HN 0.799 nan 8.250 nan 0.000 0.444 128 A N 0.880 123.732 122.820 0.054 0.000 1.902 128 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 128 A C 2.305 179.928 177.584 0.065 0.000 1.181 128 A CA 1.860 53.934 52.037 0.061 0.000 0.623 128 A CB -0.753 18.274 19.000 0.046 0.000 0.818 128 A HN 0.491 nan 8.150 nan 0.000 0.443 129 A N -0.670 122.180 122.820 0.049 0.000 1.898 129 A HA -0.003 4.313 4.320 -0.005 0.000 0.216 129 A C 2.117 179.734 177.584 0.055 0.000 1.181 129 A CA 1.697 53.760 52.037 0.043 0.000 0.620 129 A CB -0.569 18.444 19.000 0.021 0.000 0.819 129 A HN 0.627 nan 8.150 nan 0.000 0.442 130 L N -0.341 120.914 121.223 0.055 0.000 2.093 130 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 130 L C 2.491 179.480 176.870 0.199 0.000 1.085 130 L CA 2.584 57.470 54.840 0.077 0.000 0.755 130 L CB -0.760 41.337 42.059 0.064 0.000 0.904 130 L HN 0.532 nan 8.230 nan 0.000 0.435 131 Q N 0.174 120.086 119.800 0.187 0.000 2.096 131 Q HA -0.294 4.043 4.340 -0.005 0.000 0.204 131 Q C 2.327 178.438 176.000 0.185 0.000 0.982 131 Q CA 2.363 58.288 55.803 0.202 0.000 0.850 131 Q CB -0.333 28.495 28.738 0.151 0.000 0.901 131 Q HN 0.528 nan 8.270 nan 0.000 0.422 132 K N -0.259 120.228 120.400 0.145 0.000 2.097 132 K HA -0.153 4.164 4.320 -0.005 0.000 0.206 132 K C 1.894 178.597 176.600 0.171 0.000 1.049 132 K CA 1.430 57.795 56.287 0.131 0.000 0.933 132 K CB 0.016 32.574 32.500 0.096 0.000 0.717 132 K HN 0.156 nan 8.250 nan 0.000 0.442 133 K N 0.313 120.834 120.400 0.203 0.000 2.057 133 K HA -0.140 4.177 4.320 -0.005 0.000 0.206 133 K C 2.196 179.053 176.600 0.429 0.000 1.050 133 K CA 1.565 58.028 56.287 0.293 0.000 0.935 133 K CB -0.150 32.506 32.500 0.260 0.000 0.715 133 K HN 0.253 nan 8.250 nan 0.000 0.439 134 M N 1.423 121.298 119.600 0.458 0.000 2.117 134 M HA -0.226 4.251 4.480 -0.005 0.000 0.262 134 M C 1.664 178.122 176.300 0.265 0.000 1.065 134 M CA 1.772 57.352 55.300 0.466 0.000 1.114 134 M CB -0.002 32.843 32.600 0.408 0.000 1.361 134 M HN 0.107 nan 8.290 nan 0.000 0.408 135 E N -0.008 120.309 120.200 0.196 0.000 2.058 135 E HA -0.279 4.068 4.350 -0.005 0.000 0.194 135 E C 1.916 178.576 176.600 0.101 0.000 0.997 135 E CA 1.790 58.259 56.400 0.115 0.000 0.801 135 E CB -0.255 29.503 29.700 0.098 0.000 0.746 135 E HN 0.622 nan 8.360 nan 0.000 0.450 136 E N -0.066 120.219 120.200 0.142 0.000 2.077 136 E HA -0.257 4.090 4.350 -0.005 0.000 0.193 136 E C 2.063 178.758 176.600 0.158 0.000 0.989 136 E CA 1.172 57.655 56.400 0.139 0.000 0.800 136 E CB -0.016 29.795 29.700 0.186 0.000 0.746 136 E HN 0.255 nan 8.360 nan 0.000 0.452 137 H N 0.236 119.333 119.070 0.045 0.000 2.326 137 H HA -0.044 4.509 4.556 -0.005 0.000 0.301 137 H C 1.991 177.292 175.328 -0.045 0.000 1.081 137 H CA 2.087 58.086 56.048 -0.082 0.000 1.334 137 H CB -0.063 29.294 29.762 -0.674 0.000 1.385 137 H HN 0.153 nan 8.280 nan 0.000 0.504 138 I N -0.591 119.961 120.570 -0.031 0.000 2.252 138 I HA -0.230 3.937 4.170 -0.005 0.000 0.245 138 I C 2.150 178.159 176.117 -0.181 0.000 1.102 138 I CA 1.495 62.692 61.300 -0.172 0.000 1.385 138 I CB -0.386 37.533 38.000 -0.136 0.000 1.064 138 I HN 0.306 nan 8.210 nan 0.000 0.414 139 T N 0.142 114.633 114.554 -0.105 0.000 2.759 139 T HA -0.160 4.186 4.350 -0.005 0.000 0.269 139 T C 1.897 176.500 174.700 -0.161 0.000 1.042 139 T CA 2.014 64.048 62.100 -0.110 0.000 1.140 139 T CB -0.305 68.524 68.868 -0.064 0.000 0.864 139 T HN 0.367 nan 8.240 nan 0.000 0.455 140 T N 2.043 116.483 114.554 -0.189 0.000 2.732 140 T HA 0.035 4.382 4.350 -0.005 0.000 0.261 140 T C 1.863 176.384 174.700 -0.298 0.000 1.040 140 T CA 0.732 62.638 62.100 -0.322 0.000 1.145 140 T CB -0.386 68.159 68.868 -0.539 0.000 0.866 140 T HN 0.104 nan 8.240 nan 0.000 0.427 141 L N 1.541 122.648 121.223 -0.193 0.000 2.023 141 L HA 0.278 4.615 4.340 -0.005 0.000 0.205 141 L C 2.574 179.427 176.870 -0.028 0.000 1.073 141 L CA 1.921 56.753 54.840 -0.014 0.000 0.745 141 L CB -1.257 40.761 42.059 -0.068 0.000 0.900 141 L HN 0.209 nan 8.230 nan 0.000 0.435 142 A N -0.614 122.103 122.820 -0.172 0.000 1.969 142 A HA 0.011 4.328 4.320 -0.005 0.000 0.218 142 A C 2.273 179.853 177.584 -0.007 0.000 1.169 142 A CA 1.309 53.304 52.037 -0.069 0.000 0.635 142 A CB -1.450 17.339 19.000 -0.351 0.000 0.810 142 A HN 0.548 nan 8.150 nan 0.000 0.445 143 G N -0.549 108.177 108.800 -0.123 0.000 2.402 143 G HA2 -0.234 3.722 3.960 -0.005 0.000 0.216 143 G HA3 -0.234 3.722 3.960 -0.005 0.000 0.216 143 G C 1.717 176.499 174.900 -0.196 0.000 1.162 143 G CA 0.907 45.925 45.100 -0.137 0.000 0.777 143 G HN 0.537 nan 8.290 nan 0.000 0.539 144 R N -0.834 119.443 120.500 -0.372 0.000 2.091 144 R HA -0.109 4.228 4.340 -0.005 0.000 0.238 144 R C 1.242 177.287 176.300 -0.425 0.000 1.136 144 R CA 1.285 57.016 56.100 -0.615 0.000 0.959 144 R CB -0.226 29.348 30.300 -1.211 0.000 0.856 144 R HN 0.454 nan 8.270 nan 0.000 0.437 145 Y N 0.423 120.714 120.300 -0.015 0.000 2.607 145 Y HA 0.252 4.799 4.550 -0.005 0.000 0.266 145 Y C 0.007 175.948 175.900 0.069 0.000 1.178 145 Y CA -0.761 57.363 58.100 0.040 0.000 1.226 145 Y CB -0.234 38.295 38.460 0.116 0.000 1.144 145 Y HN -0.109 nan 8.280 nan 0.000 0.528 146 K N 0.880 121.368 120.400 0.147 0.000 2.504 146 K HA 0.106 4.423 4.320 -0.005 0.000 0.278 146 K C 1.341 177.995 176.600 0.090 0.000 1.025 146 K CA 1.395 57.750 56.287 0.112 0.000 1.093 146 K CB -0.172 32.352 32.500 0.039 0.000 0.873 146 K HN 0.644 nan 8.250 nan 0.000 0.483 147 G N 3.899 112.751 108.800 0.088 0.000 2.267 147 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.257 147 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.257 147 G C 0.812 175.737 174.900 0.041 0.000 0.998 147 G CA 0.740 45.872 45.100 0.054 0.000 0.620 147 G HN 0.726 nan 8.290 nan 0.000 0.529 148 K N -0.455 119.980 120.400 0.059 0.000 2.168 148 K HA 0.354 4.671 4.320 -0.005 0.000 0.201 148 K C 1.077 177.659 176.600 -0.029 0.000 1.049 148 K CA 0.269 56.571 56.287 0.024 0.000 0.974 148 K CB 0.208 32.741 32.500 0.055 0.000 0.792 148 K HN 0.346 nan 8.250 nan 0.000 0.463 149 L N 1.323 122.533 121.223 -0.021 0.000 2.290 149 L HA 0.172 4.509 4.340 -0.005 0.000 0.284 149 L C 1.067 177.861 176.870 -0.126 0.000 1.078 149 L CA -0.491 54.259 54.840 -0.150 0.000 0.815 149 L CB 1.420 43.311 42.059 -0.280 0.000 1.162 149 L HN 0.163 nan 8.230 nan 0.000 0.435 150 A N 3.297 125.983 122.820 -0.224 0.000 2.067 150 A HA 0.439 4.756 4.320 -0.005 0.000 0.217 150 A C 0.907 178.474 177.584 -0.029 0.000 1.156 150 A CA 1.103 53.063 52.037 -0.128 0.000 0.683 150 A CB 0.018 18.901 19.000 -0.195 0.000 0.808 150 A HN 0.740 nan 8.150 nan 0.000 0.455 151 A N -2.618 120.125 122.820 -0.128 0.000 2.587 151 A HA 0.609 4.926 4.320 -0.005 0.000 0.293 151 A C -1.824 175.683 177.584 -0.127 0.000 1.087 151 A CA -0.460 51.594 52.037 0.028 0.000 0.692 151 A CB 0.669 19.731 19.000 0.103 0.000 1.291 151 A HN 0.390 nan 8.150 nan 0.000 0.407 152 W N 0.575 121.888 121.300 0.021 0.000 2.883 152 W HA 0.433 5.090 4.660 -0.006 0.000 0.335 152 W C -1.128 175.344 176.519 -0.079 0.000 1.083 152 W CA -0.167 57.161 57.345 -0.029 0.000 1.233 152 W CB 2.090 31.517 29.460 -0.055 0.000 1.412 152 W HN 0.609 nan 8.180 nan 0.000 0.490 153 D N 3.034 123.577 120.400 0.239 0.000 2.383 153 D HA 0.062 4.699 4.640 -0.005 0.000 0.245 153 D C 1.024 177.363 176.300 0.065 0.000 1.263 153 D CA 0.303 54.358 54.000 0.092 0.000 0.936 153 D CB 1.316 42.157 40.800 0.068 0.000 1.053 153 D HN 0.094 nan 8.370 nan 0.000 0.507 154 V N 2.269 122.078 119.914 -0.174 0.000 2.346 154 V HA -0.072 4.045 4.120 -0.005 0.000 0.244 154 V C 1.010 176.887 176.094 -0.361 0.000 1.037 154 V CA 0.916 62.931 62.300 -0.474 0.000 1.029 154 V CB 0.193 31.265 31.823 -1.252 0.000 0.663 154 V HN 0.274 nan 8.190 nan 0.000 0.454 155 V N 0.519 120.292 119.914 -0.235 0.000 2.656 155 V HA 0.499 4.616 4.120 -0.005 0.000 0.307 155 V C -0.932 175.098 176.094 -0.106 0.000 1.051 155 V CA -0.757 61.535 62.300 -0.014 0.000 0.893 155 V CB 1.926 33.873 31.823 0.207 0.000 0.999 155 V HN 0.406 nan 8.190 nan 0.000 0.426 156 N N 2.162 120.805 118.700 -0.096 0.000 2.342 156 N HA 0.419 5.155 4.740 -0.005 0.000 0.293 156 N C -0.418 175.119 175.510 0.045 0.000 1.026 156 N CA -0.408 52.447 53.050 -0.325 0.000 0.857 156 N CB 1.243 39.242 38.487 -0.813 0.000 1.256 156 N HN 0.763 nan 8.380 nan 0.000 0.484 157 E N 1.020 121.186 120.200 -0.057 0.000 2.287 157 E HA -0.229 4.118 4.350 -0.005 0.000 0.229 157 E C -0.333 176.474 176.600 0.346 0.000 1.194 157 E CA 0.571 57.106 56.400 0.226 0.000 0.704 157 E CB -1.423 28.622 29.700 0.575 0.000 1.216 157 E HN 0.591 nan 8.360 nan 0.000 0.381 158 A N -0.055 122.996 122.820 0.385 0.000 2.195 158 A HA 0.233 4.550 4.320 -0.005 0.000 0.210 158 A C 0.819 178.482 177.584 0.132 0.000 1.165 158 A CA 0.240 52.495 52.037 0.364 0.000 0.806 158 A CB 0.815 20.085 19.000 0.450 0.000 0.847 158 A HN 0.117 nan 8.150 nan 0.000 0.482 159 V N 0.660 120.629 119.914 0.093 0.000 2.394 159 V HA 0.540 4.657 4.120 -0.005 0.000 0.282 159 V C 1.022 177.076 176.094 -0.065 0.000 1.031 159 V CA -0.446 61.839 62.300 -0.024 0.000 0.881 159 V CB 1.014 32.824 31.823 -0.020 0.000 0.982 159 V HN 0.391 nan 8.190 nan 0.000 0.451 160 G N 2.301 111.052 108.800 -0.082 0.000 2.634 160 G HA2 0.169 4.126 3.960 -0.005 0.000 0.255 160 G HA3 0.169 4.126 3.960 -0.005 0.000 0.255 160 G C 0.525 175.396 174.900 -0.047 0.000 1.205 160 G CA -0.307 44.754 45.100 -0.066 0.000 0.884 160 G HN 0.734 nan 8.290 nan 0.000 0.549 161 D N -0.000 120.399 120.400 -0.001 0.000 2.218 161 D HA -0.130 4.507 4.640 -0.005 0.000 0.204 161 D C 1.763 178.072 176.300 0.015 0.000 0.976 161 D CA 1.398 55.413 54.000 0.026 0.000 0.853 161 D CB 0.058 40.915 40.800 0.094 0.000 0.939 161 D HN 0.601 nan 8.370 nan 0.000 0.481 162 D N 0.538 120.942 120.400 0.008 0.000 2.336 162 D HA -0.096 4.541 4.640 -0.005 0.000 0.229 162 D C 1.374 177.670 176.300 -0.008 0.000 1.061 162 D CA 0.001 54.005 54.000 0.006 0.000 0.875 162 D CB -0.281 40.524 40.800 0.009 0.000 0.904 162 D HN 0.250 nan 8.370 nan 0.000 0.525 163 L N -2.413 118.797 121.223 -0.021 0.000 5.081 163 L HA -0.266 4.071 4.340 -0.005 0.000 0.423 163 L C 0.451 177.298 176.870 -0.038 0.000 1.019 163 L CA 0.933 55.756 54.840 -0.029 0.000 1.223 163 L CB -1.819 40.229 42.059 -0.017 0.000 1.940 163 L HN 0.123 nan 8.230 nan 0.000 0.675 164 K N 0.373 120.747 120.400 -0.043 0.000 2.109 164 K HA 0.548 4.865 4.320 -0.005 0.000 0.243 164 K C 0.552 177.082 176.600 -0.117 0.000 1.006 164 K CA -1.086 55.165 56.287 -0.060 0.000 0.917 164 K CB 0.648 33.127 32.500 -0.035 0.000 1.081 164 K HN -0.135 nan 8.250 nan 0.000 0.468 165 M N 1.811 121.293 119.600 -0.196 0.000 2.251 165 M HA 0.001 4.478 4.480 -0.005 0.000 0.343 165 M C 0.564 176.652 176.300 -0.353 0.000 1.245 165 M CA 0.535 55.603 55.300 -0.386 0.000 1.061 165 M CB -0.352 31.721 32.600 -0.877 0.000 1.723 165 M HN 0.506 nan 8.290 nan 0.000 0.449 166 R N 2.013 122.355 120.500 -0.263 0.000 2.570 166 R HA -0.067 4.270 4.340 -0.005 0.000 0.277 166 R C -0.137 176.044 176.300 -0.198 0.000 1.039 166 R CA 0.072 56.053 56.100 -0.199 0.000 1.065 166 R CB 0.273 30.464 30.300 -0.182 0.000 0.964 166 R HN 0.557 nan 8.270 nan 0.000 0.428 167 D N 2.785 123.113 120.400 -0.121 0.000 3.085 167 D HA 0.022 4.659 4.640 -0.005 0.000 0.243 167 D C -0.326 175.907 176.300 -0.112 0.000 1.232 167 D CA -0.112 53.877 54.000 -0.020 0.000 0.913 167 D CB -0.041 40.754 40.800 -0.008 0.000 1.108 167 D HN 0.513 nan 8.370 nan 0.000 0.468 168 S N -0.764 114.829 115.700 -0.179 0.000 2.645 168 S HA 0.133 4.600 4.470 -0.005 0.000 0.266 168 S C 1.431 175.796 174.600 -0.392 0.000 1.258 168 S CA -0.587 57.389 58.200 -0.372 0.000 0.990 168 S CB 0.825 63.832 63.200 -0.321 0.000 0.967 168 S HN 0.269 nan 8.310 nan 0.000 0.556 169 H N -0.142 118.594 119.070 -0.556 0.000 2.352 169 H HA -0.082 4.471 4.556 -0.005 0.000 0.299 169 H C 1.639 176.478 175.328 -0.815 0.000 1.097 169 H CA 1.743 57.288 56.048 -0.838 0.000 1.311 169 H CB -0.621 28.297 29.762 -1.406 0.000 1.377 169 H HN 0.774 nan 8.280 nan 0.000 0.504 170 W N 0.344 121.226 121.300 -0.696 0.000 2.317 170 W HA -0.296 4.362 4.660 -0.004 0.000 0.318 170 W C 2.627 178.831 176.519 -0.526 0.000 1.227 170 W CA 1.485 58.487 57.345 -0.571 0.000 1.269 170 W CB -0.781 28.073 29.460 -1.009 0.000 1.155 170 W HN 0.132 nan 8.180 nan 0.000 0.484 171 Y N 1.060 121.108 120.300 -0.420 0.000 2.220 171 Y HA -0.130 4.417 4.550 -0.005 0.000 0.291 171 Y C 2.247 178.103 175.900 -0.074 0.000 1.129 171 Y CA 1.730 59.745 58.100 -0.141 0.000 1.161 171 Y CB -0.537 37.894 38.460 -0.048 0.000 0.997 171 Y HN -0.183 nan 8.280 nan 0.000 0.522 172 K N -0.059 120.239 120.400 -0.170 0.000 2.103 172 K HA -0.164 4.152 4.320 -0.005 0.000 0.207 172 K C 1.977 178.386 176.600 -0.318 0.000 1.048 172 K CA 1.991 58.136 56.287 -0.236 0.000 0.930 172 K CB -0.241 32.175 32.500 -0.139 0.000 0.716 172 K HN 0.377 nan 8.250 nan 0.000 0.444 173 I N 0.060 120.403 120.570 -0.377 0.000 2.333 173 I HA -0.191 3.976 4.170 -0.005 0.000 0.246 173 I C 2.179 178.230 176.117 -0.110 0.000 1.106 173 I CA 1.171 62.303 61.300 -0.281 0.000 1.411 173 I CB 0.040 37.858 38.000 -0.303 0.000 1.082 173 I HN 0.135 nan 8.210 nan 0.000 0.420 174 M N -0.401 119.184 119.600 -0.026 0.000 2.421 174 M HA 0.279 4.756 4.480 -0.005 0.000 0.258 174 M C 1.156 177.488 176.300 0.054 0.000 1.122 174 M CA 0.359 55.713 55.300 0.091 0.000 1.078 174 M CB 0.647 33.420 32.600 0.288 0.000 1.380 174 M HN 0.356 nan 8.290 nan 0.000 0.499 175 G N 2.325 111.064 108.800 -0.102 0.000 2.645 175 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.246 175 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.246 175 G C 0.036 175.099 174.900 0.271 0.000 1.322 175 G CA 0.256 45.238 45.100 -0.195 0.000 0.898 175 G HN 0.575 nan 8.290 nan 0.000 0.573 176 D N -0.133 120.434 120.400 0.279 0.000 2.378 176 D HA 0.009 4.646 4.640 -0.005 0.000 0.222 176 D C 1.358 177.737 176.300 0.131 0.000 0.980 176 D CA 1.499 55.656 54.000 0.262 0.000 0.907 176 D CB -0.293 40.613 40.800 0.176 0.000 0.899 176 D HN 0.360 nan 8.370 nan 0.000 0.527 177 D N 0.168 120.663 120.400 0.158 0.000 2.265 177 D HA -0.161 4.476 4.640 -0.005 0.000 0.208 177 D C 1.707 178.143 176.300 0.227 0.000 0.977 177 D CA 0.711 54.817 54.000 0.177 0.000 0.871 177 D CB -0.602 40.288 40.800 0.151 0.000 0.925 177 D HN 0.528 nan 8.370 nan 0.000 0.485 178 F N 0.194 120.247 119.950 0.172 0.000 2.216 178 F HA -0.098 4.426 4.527 -0.004 0.000 0.300 178 F C 1.883 177.728 175.800 0.074 0.000 1.085 178 F CA 0.955 59.038 58.000 0.139 0.000 1.326 178 F CB -0.498 38.631 39.000 0.215 0.000 1.027 178 F HN -0.080 nan 8.300 nan 0.000 0.497 179 I N -0.878 119.304 120.570 -0.647 0.000 2.296 179 I HA -0.169 3.998 4.170 -0.005 0.000 0.242 179 I C 2.391 178.502 176.117 -0.011 0.000 1.087 179 I CA 1.181 62.203 61.300 -0.464 0.000 1.393 179 I CB -0.878 36.806 38.000 -0.527 0.000 1.093 179 I HN 0.151 nan 8.210 nan 0.000 0.421 180 Y N 2.332 122.572 120.300 -0.099 0.000 2.114 180 Y HA -0.329 4.217 4.550 -0.006 0.000 0.282 180 Y C 2.262 178.184 175.900 0.035 0.000 1.165 180 Y CA 2.126 60.206 58.100 -0.034 0.000 1.148 180 Y CB -0.550 37.882 38.460 -0.046 0.000 0.972 180 Y HN 0.196 nan 8.280 nan 0.000 0.504 181 N N -0.438 118.345 118.700 0.139 0.000 2.216 181 N HA -0.135 4.601 4.740 -0.005 0.000 0.183 181 N C 1.973 177.478 175.510 -0.009 0.000 1.017 181 N CA 0.590 53.688 53.050 0.081 0.000 0.861 181 N CB -0.274 38.306 38.487 0.155 0.000 0.986 181 N HN 0.442 nan 8.380 nan 0.000 0.428 182 A N 1.145 123.951 122.820 -0.024 0.000 1.877 182 A HA -0.133 4.184 4.320 -0.005 0.000 0.216 182 A C 1.810 179.277 177.584 -0.194 0.000 1.186 182 A CA 1.234 53.197 52.037 -0.123 0.000 0.620 182 A CB -0.886 17.996 19.000 -0.197 0.000 0.822 182 A HN 0.184 nan 8.150 nan 0.000 0.443 183 F N 0.579 120.404 119.950 -0.208 0.000 2.134 183 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 183 F C 2.825 178.485 175.800 -0.233 0.000 1.097 183 F CA 1.935 59.801 58.000 -0.222 0.000 1.264 183 F CB -0.886 37.954 39.000 -0.267 0.000 1.001 183 F HN 0.142 nan 8.300 nan 0.000 0.479 184 T N 0.753 115.230 114.554 -0.128 0.000 2.684 184 T HA -0.197 4.150 4.350 -0.005 0.000 0.267 184 T C 2.181 176.831 174.700 -0.083 0.000 1.036 184 T CA 1.442 63.445 62.100 -0.161 0.000 1.148 184 T CB -0.601 68.118 68.868 -0.248 0.000 0.863 184 T HN 0.136 nan 8.240 nan 0.000 0.436 185 L N 0.692 121.868 121.223 -0.078 0.000 2.017 185 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 185 L C 3.064 179.875 176.870 -0.099 0.000 1.073 185 L CA 1.355 56.154 54.840 -0.068 0.000 0.745 185 L CB -0.702 41.323 42.059 -0.057 0.000 0.894 185 L HN 0.241 nan 8.230 nan 0.000 0.432 186 A N -0.135 122.593 122.820 -0.153 0.000 1.908 186 A HA -0.284 4.033 4.320 -0.005 0.000 0.218 186 A C 2.151 179.690 177.584 -0.075 0.000 1.181 186 A CA 2.201 54.125 52.037 -0.188 0.000 0.627 186 A CB -0.919 17.904 19.000 -0.293 0.000 0.818 186 A HN 0.575 nan 8.150 nan 0.000 0.445 187 N N -0.513 118.169 118.700 -0.030 0.000 2.244 187 N HA -0.164 4.573 4.740 -0.005 0.000 0.183 187 N C 1.631 177.150 175.510 0.016 0.000 1.016 187 N CA 1.409 54.478 53.050 0.031 0.000 0.866 187 N CB -0.095 38.415 38.487 0.039 0.000 0.980 187 N HN 0.667 nan 8.380 nan 0.000 0.430 188 E N -0.109 120.084 120.200 -0.012 0.000 2.107 188 E HA -0.084 4.263 4.350 -0.005 0.000 0.191 188 E C 2.035 178.627 176.600 -0.014 0.000 0.982 188 E CA 0.739 57.133 56.400 -0.009 0.000 0.809 188 E CB 0.263 29.954 29.700 -0.015 0.000 0.756 188 E HN 0.180 nan 8.360 nan 0.000 0.459 189 V N 0.887 120.782 119.914 -0.032 0.000 2.407 189 V HA -0.095 4.021 4.120 -0.005 0.000 0.245 189 V C 0.738 176.825 176.094 -0.011 0.000 1.041 189 V CA 1.170 63.447 62.300 -0.039 0.000 1.040 189 V CB 0.081 31.856 31.823 -0.079 0.000 0.671 189 V HN 0.164 nan 8.190 nan 0.000 0.455 190 D N -1.062 119.346 120.400 0.013 0.000 2.378 190 D HA 0.272 4.909 4.640 -0.005 0.000 0.265 190 D C -2.172 174.169 176.300 0.068 0.000 1.229 190 D CA -1.994 52.039 54.000 0.055 0.000 0.914 190 D CB 1.780 42.647 40.800 0.112 0.000 1.140 190 D HN 0.070 nan 8.370 nan 0.000 0.516 191 P HA -0.070 nan 4.420 nan 0.000 0.223 191 P C 0.795 178.129 177.300 0.057 0.000 1.144 191 P CA 0.974 64.109 63.100 0.060 0.000 0.783 191 P CB 0.393 32.118 31.700 0.042 0.000 0.771 192 K N -1.093 119.338 120.400 0.052 0.000 2.400 192 K HA 0.214 4.531 4.320 -0.005 0.000 0.194 192 K C 0.906 177.535 176.600 0.048 0.000 1.033 192 K CA -0.151 56.157 56.287 0.036 0.000 1.021 192 K CB 0.032 32.555 32.500 0.037 0.000 0.808 192 K HN 0.052 nan 8.250 nan 0.000 0.505 193 A N 1.543 124.424 122.820 0.101 0.000 2.462 193 A HA -0.012 4.305 4.320 -0.005 0.000 0.243 193 A C -0.726 176.948 177.584 0.151 0.000 1.076 193 A CA 0.027 52.161 52.037 0.162 0.000 0.773 193 A CB -0.161 19.004 19.000 0.275 0.000 1.010 193 A HN 0.337 nan 8.150 nan 0.000 0.493 194 H N 2.295 121.411 119.070 0.077 0.000 2.864 194 H HA 0.473 5.025 4.556 -0.005 0.000 0.281 194 H C -0.628 174.868 175.328 0.279 0.000 1.093 194 H CA -0.130 55.986 56.048 0.113 0.000 1.453 194 H CB -0.010 29.823 29.762 0.118 0.000 1.462 194 H HN 0.509 nan 8.280 nan 0.000 0.480 195 L N 6.729 128.149 121.223 0.329 0.000 2.289 195 L HA 0.365 4.702 4.340 -0.005 0.000 0.285 195 L C -0.253 176.709 176.870 0.152 0.000 1.049 195 L CA -0.327 54.656 54.840 0.240 0.000 0.804 195 L CB 1.110 43.341 42.059 0.287 0.000 1.195 195 L HN 0.633 nan 8.230 nan 0.000 0.428 196 M N 2.896 122.588 119.600 0.153 0.000 2.535 196 M HA 0.375 4.852 4.480 -0.005 0.000 0.314 196 M C -1.209 175.254 176.300 0.272 0.000 1.153 196 M CA -0.686 54.689 55.300 0.125 0.000 0.924 196 M CB 2.770 35.334 32.600 -0.059 0.000 1.710 196 M HN 0.323 nan 8.290 nan 0.000 0.451 197 Y N 1.839 122.225 120.300 0.144 0.000 2.330 197 Y HA 0.548 5.095 4.550 -0.004 0.000 0.336 197 Y C -1.017 174.822 175.900 -0.102 0.000 1.036 197 Y CA -0.463 57.689 58.100 0.088 0.000 1.125 197 Y CB 0.994 39.452 38.460 -0.004 0.000 1.194 197 Y HN 0.713 nan 8.280 nan 0.000 0.469 198 N N 3.985 122.136 118.700 -0.915 0.000 2.258 198 N HA 0.406 5.143 4.740 -0.005 0.000 0.299 198 N C -2.223 172.814 175.510 -0.789 0.000 1.047 198 N CA -0.397 52.250 53.050 -0.671 0.000 0.814 198 N CB 1.458 39.684 38.487 -0.436 0.000 1.413 198 N HN 0.742 nan 8.380 nan 0.000 0.478 199 D N 0.408 120.512 120.400 -0.495 0.000 2.648 199 D HA 0.224 4.861 4.640 -0.005 0.000 0.244 199 D C -1.401 174.806 176.300 -0.155 0.000 1.244 199 D CA -0.353 53.462 54.000 -0.309 0.000 0.772 199 D CB 0.838 41.489 40.800 -0.248 0.000 1.379 199 D HN 0.408 nan 8.370 nan 0.000 0.428 200 Y N 0.517 120.771 120.300 -0.077 0.000 2.419 200 Y HA 0.549 5.097 4.550 -0.004 0.000 0.328 200 Y C 0.930 176.844 175.900 0.022 0.000 1.162 200 Y CA -0.784 57.310 58.100 -0.010 0.000 1.174 200 Y CB 0.691 39.193 38.460 0.069 0.000 1.228 200 Y HN 0.324 nan 8.280 nan 0.000 0.473 201 N N 0.360 119.153 118.700 0.155 0.000 2.863 201 N HA -0.248 4.489 4.740 -0.005 0.000 0.245 201 N C 0.463 175.991 175.510 0.030 0.000 1.001 201 N CA 1.515 54.617 53.050 0.085 0.000 0.901 201 N CB -1.421 37.111 38.487 0.074 0.000 1.124 201 N HN 0.944 nan 8.380 nan 0.000 0.582 202 I N -2.146 118.443 120.570 0.031 0.000 3.444 202 I HA 0.045 4.212 4.170 -0.005 0.000 0.287 202 I C 1.167 177.393 176.117 0.181 0.000 1.302 202 I CA 0.566 61.936 61.300 0.117 0.000 1.368 202 I CB -0.075 38.009 38.000 0.140 0.000 1.048 202 I HN -0.117 nan 8.210 nan 0.000 0.487 203 E N 1.588 121.870 120.200 0.136 0.000 2.347 203 E HA 0.042 4.389 4.350 -0.005 0.000 0.196 203 E C 0.329 176.985 176.600 0.094 0.000 1.008 203 E CA 0.580 57.065 56.400 0.142 0.000 0.852 203 E CB 0.021 29.817 29.700 0.161 0.000 0.783 203 E HN 0.575 nan 8.360 nan 0.000 0.505 204 R N 0.263 120.806 120.500 0.073 0.000 2.604 204 R HA 0.361 4.697 4.340 -0.005 0.000 0.287 204 R C -0.361 175.953 176.300 0.022 0.000 0.970 204 R CA -0.487 55.640 56.100 0.046 0.000 0.946 204 R CB 1.379 31.706 30.300 0.045 0.000 1.127 204 R HN -0.100 nan 8.270 nan 0.000 0.473 205 T N 1.564 116.124 114.554 0.011 0.000 2.908 205 T HA 0.207 4.554 4.350 -0.005 0.000 0.301 205 T C 1.139 175.839 174.700 -0.001 0.000 1.019 205 T CA 1.381 63.478 62.100 -0.005 0.000 1.152 205 T CB 0.783 69.648 68.868 -0.004 0.000 0.966 205 T HN 0.887 nan 8.240 nan 0.000 0.540 206 G N 3.405 112.199 108.800 -0.010 0.000 3.700 206 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.211 206 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.211 206 G C 1.032 175.927 174.900 -0.008 0.000 1.777 206 G CA 0.345 45.441 45.100 -0.007 0.000 1.460 206 G HN 0.627 nan 8.290 nan 0.000 0.615 207 K N 1.038 121.438 120.400 -0.001 0.000 2.148 207 K HA 0.037 4.354 4.320 -0.005 0.000 0.204 207 K C 2.525 179.150 176.600 0.041 0.000 1.050 207 K CA 1.412 57.700 56.287 0.002 0.000 0.942 207 K CB -0.149 32.340 32.500 -0.018 0.000 0.724 207 K HN 0.394 nan 8.250 nan 0.000 0.446 208 R N 1.014 121.538 120.500 0.040 0.000 2.097 208 R HA -0.212 4.125 4.340 -0.005 0.000 0.236 208 R C 1.586 177.870 176.300 -0.027 0.000 1.135 208 R CA 2.246 58.366 56.100 0.032 0.000 0.934 208 R CB -0.099 30.152 30.300 -0.083 0.000 0.846 208 R HN 0.122 nan 8.270 nan 0.000 0.431 209 E N 0.047 120.213 120.200 -0.056 0.000 2.152 209 E HA -0.056 4.290 4.350 -0.005 0.000 0.192 209 E C 1.770 178.349 176.600 -0.034 0.000 0.983 209 E CA 1.226 57.585 56.400 -0.068 0.000 0.818 209 E CB -0.159 29.505 29.700 -0.061 0.000 0.758 209 E HN 0.497 nan 8.360 nan 0.000 0.467 210 A N 0.221 123.031 122.820 -0.018 0.000 1.902 210 A HA -0.195 4.122 4.320 -0.005 0.000 0.217 210 A C 2.306 179.879 177.584 -0.019 0.000 1.181 210 A CA 2.017 54.040 52.037 -0.022 0.000 0.623 210 A CB -0.901 18.084 19.000 -0.024 0.000 0.818 210 A HN 0.255 nan 8.150 nan 0.000 0.443 211 T N -0.477 114.097 114.554 0.033 0.000 2.812 211 T HA -0.084 4.263 4.350 -0.005 0.000 0.264 211 T C 1.886 176.633 174.700 0.079 0.000 1.042 211 T CA 1.368 63.501 62.100 0.055 0.000 1.140 211 T CB -0.416 68.576 68.868 0.207 0.000 0.870 211 T HN 0.140 nan 8.240 nan 0.000 0.445 212 V N 1.456 121.450 119.914 0.133 0.000 2.282 212 V HA -0.235 3.882 4.120 -0.005 0.000 0.249 212 V C 2.520 178.604 176.094 -0.018 0.000 1.057 212 V CA 2.106 64.441 62.300 0.058 0.000 1.032 212 V CB -0.545 31.233 31.823 -0.075 0.000 0.645 212 V HN 0.534 nan 8.190 nan 0.000 0.447 213 E N -0.568 119.609 120.200 -0.038 0.000 2.072 213 E HA -0.244 4.103 4.350 -0.005 0.000 0.191 213 E C 2.256 178.813 176.600 -0.073 0.000 0.985 213 E CA 1.570 57.939 56.400 -0.052 0.000 0.801 213 E CB -0.190 29.483 29.700 -0.046 0.000 0.750 213 E HN 0.558 nan 8.360 nan 0.000 0.452 214 M N 0.366 119.908 119.600 -0.097 0.000 2.080 214 M HA -0.187 4.290 4.480 -0.005 0.000 0.260 214 M C 1.733 177.922 176.300 -0.185 0.000 1.068 214 M CA 1.471 56.684 55.300 -0.145 0.000 1.109 214 M CB -0.043 32.438 32.600 -0.200 0.000 1.342 214 M HN 0.197 nan 8.290 nan 0.000 0.405 215 I N 0.511 120.957 120.570 -0.207 0.000 2.252 215 I HA -0.240 3.927 4.170 -0.005 0.000 0.245 215 I C 2.164 178.189 176.117 -0.153 0.000 1.102 215 I CA 1.502 62.663 61.300 -0.232 0.000 1.385 215 I CB -1.562 36.312 38.000 -0.210 0.000 1.064 215 I HN 0.428 nan 8.210 nan 0.000 0.414 216 E N 0.501 120.643 120.200 -0.098 0.000 2.070 216 E HA -0.289 4.058 4.350 -0.005 0.000 0.197 216 E C 2.329 178.884 176.600 -0.076 0.000 1.004 216 E CA 1.563 57.920 56.400 -0.073 0.000 0.805 216 E CB -0.201 29.467 29.700 -0.054 0.000 0.744 216 E HN 0.380 nan 8.360 nan 0.000 0.451 217 R N 0.834 121.286 120.500 -0.080 0.000 2.081 217 R HA -0.132 4.205 4.340 -0.005 0.000 0.235 217 R C 2.381 178.636 176.300 -0.075 0.000 1.131 217 R CA 1.044 57.101 56.100 -0.071 0.000 0.960 217 R CB -0.182 30.078 30.300 -0.067 0.000 0.856 217 R HN 0.130 nan 8.270 nan 0.000 0.436 218 L N 0.474 121.639 121.223 -0.097 0.000 2.093 218 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 218 L C 2.675 179.513 176.870 -0.054 0.000 1.085 218 L CA 1.360 56.159 54.840 -0.069 0.000 0.755 218 L CB -0.406 41.565 42.059 -0.148 0.000 0.904 218 L HN 0.334 nan 8.230 nan 0.000 0.435 219 Q N 0.557 120.295 119.800 -0.103 0.000 2.084 219 Q HA -0.243 4.094 4.340 -0.005 0.000 0.202 219 Q C 2.095 178.070 176.000 -0.042 0.000 0.978 219 Q CA 1.973 57.722 55.803 -0.090 0.000 0.844 219 Q CB -0.048 28.632 28.738 -0.097 0.000 0.898 219 Q HN 0.524 nan 8.270 nan 0.000 0.426 220 K N 0.134 120.511 120.400 -0.039 0.000 2.365 220 K HA -0.047 4.270 4.320 -0.005 0.000 0.199 220 K C 1.593 178.182 176.600 -0.019 0.000 1.045 220 K CA 0.802 57.073 56.287 -0.027 0.000 0.962 220 K CB -0.045 32.435 32.500 -0.032 0.000 0.759 220 K HN -0.026 nan 8.250 nan 0.000 0.469 221 R N 0.340 120.831 120.500 -0.015 0.000 2.316 221 R HA 0.010 4.347 4.340 -0.005 0.000 0.202 221 R C 0.473 176.842 176.300 0.116 0.000 1.029 221 R CA 0.789 56.880 56.100 -0.014 0.000 1.018 221 R CB -0.256 29.976 30.300 -0.113 0.000 0.888 221 R HN 0.606 nan 8.270 nan 0.000 0.471 222 G N 0.807 109.667 108.800 0.100 0.000 2.132 222 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.234 222 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.234 222 G C 0.098 175.036 174.900 0.064 0.000 0.989 222 G CA 0.071 45.225 45.100 0.089 0.000 0.676 222 G HN 0.312 nan 8.290 nan 0.000 0.522 223 M N 2.285 121.922 119.600 0.062 0.000 2.252 223 M HA 0.336 4.813 4.480 -0.005 0.000 0.348 223 M C -1.645 174.496 176.300 -0.265 0.000 1.334 223 M CA -1.215 53.949 55.300 -0.228 0.000 1.071 223 M CB 0.504 32.944 32.600 -0.267 0.000 1.763 223 M HN 0.058 nan 8.290 nan 0.000 0.452 224 P HA 0.266 nan 4.420 nan 0.000 0.276 224 P C -1.253 175.821 177.300 -0.376 0.000 1.253 224 P CA 0.112 63.056 63.100 -0.260 0.000 0.766 224 P CB 0.413 32.035 31.700 -0.130 0.000 0.845 225 I N 3.064 123.299 120.570 -0.558 0.000 2.710 225 I HA 0.247 4.414 4.170 -0.005 0.000 0.290 225 I C -0.269 175.509 176.117 -0.565 0.000 1.318 225 I CA -0.578 60.401 61.300 -0.535 0.000 1.045 225 I CB 1.891 39.531 38.000 -0.600 0.000 1.307 225 I HN 0.288 nan 8.210 nan 0.000 0.424 226 H N 4.699 123.678 119.070 -0.152 0.000 2.788 226 H HA 0.504 5.057 4.556 -0.005 0.000 0.262 226 H C 0.618 175.813 175.328 -0.223 0.000 0.968 226 H CA 0.156 56.062 56.048 -0.237 0.000 1.218 226 H CB 1.052 30.549 29.762 -0.441 0.000 1.443 226 H HN 0.559 nan 8.280 nan 0.000 0.478 227 G N 0.313 109.032 108.800 -0.136 0.000 2.672 227 G HA2 0.511 4.468 3.960 -0.005 0.000 0.292 227 G HA3 0.511 4.468 3.960 -0.005 0.000 0.292 227 G C -1.976 172.950 174.900 0.044 0.000 1.375 227 G CA -0.499 44.665 45.100 0.106 0.000 0.890 227 G HN 0.043 nan 8.290 nan 0.000 0.476 228 L N 1.627 122.889 121.223 0.066 0.000 2.404 228 L HA 0.685 5.022 4.340 -0.005 0.000 0.272 228 L C 0.131 176.892 176.870 -0.181 0.000 0.980 228 L CA -0.400 54.368 54.840 -0.119 0.000 0.836 228 L CB 1.003 42.913 42.059 -0.248 0.000 1.238 228 L HN 0.736 nan 8.230 nan 0.000 0.408 229 G N 6.233 114.878 108.800 -0.259 0.000 2.329 229 G HA2 0.518 4.475 3.960 -0.005 0.000 0.309 229 G HA3 0.518 4.475 3.960 -0.005 0.000 0.309 229 G C -0.369 174.283 174.900 -0.413 0.000 1.110 229 G CA -0.401 44.513 45.100 -0.310 0.000 0.923 229 G HN 0.591 nan 8.290 nan 0.000 0.430 230 I N 2.610 122.870 120.570 -0.517 0.000 2.304 230 I HA 0.111 4.278 4.170 -0.005 0.000 0.291 230 I C 1.379 177.279 176.117 -0.361 0.000 1.018 230 I CA -0.354 60.655 61.300 -0.485 0.000 1.260 230 I CB 1.857 39.421 38.000 -0.726 0.000 1.390 230 I HN 0.596 nan 8.210 nan 0.000 0.475 231 Q N 4.623 124.275 119.800 -0.246 0.000 2.084 231 Q HA -0.077 4.260 4.340 -0.005 0.000 0.202 231 Q C 1.507 177.366 176.000 -0.234 0.000 0.978 231 Q CA 1.095 56.717 55.803 -0.300 0.000 0.844 231 Q CB -0.050 28.513 28.738 -0.291 0.000 0.898 231 Q HN 1.067 nan 8.270 nan 0.000 0.426 232 G N 1.461 110.251 108.800 -0.016 0.000 2.246 232 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.273 232 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.273 232 G C -0.534 174.402 174.900 0.060 0.000 1.055 232 G CA -0.014 45.171 45.100 0.143 0.000 0.851 232 G HN 0.389 nan 8.290 nan 0.000 0.500 233 H N -0.057 119.123 119.070 0.184 0.000 3.109 233 H HA 0.365 4.917 4.556 -0.005 0.000 0.266 233 H C 1.170 176.615 175.328 0.195 0.000 1.334 233 H CA 0.175 56.361 56.048 0.231 0.000 1.456 233 H CB 0.078 29.996 29.762 0.261 0.000 1.587 233 H HN 0.366 nan 8.280 nan 0.000 0.500 234 L N 1.415 122.806 121.223 0.279 0.000 2.375 234 L HA 0.465 4.802 4.340 -0.005 0.000 0.268 234 L C 1.342 178.315 176.870 0.172 0.000 1.058 234 L CA -1.000 53.948 54.840 0.180 0.000 0.803 234 L CB 1.427 43.546 42.059 0.100 0.000 1.212 234 L HN 0.476 nan 8.230 nan 0.000 0.451 235 G N 0.019 108.902 108.800 0.140 0.000 2.502 235 G HA2 0.327 4.284 3.960 -0.005 0.000 0.305 235 G HA3 0.327 4.284 3.960 -0.005 0.000 0.305 235 G C 0.559 175.507 174.900 0.080 0.000 1.190 235 G CA -0.509 44.672 45.100 0.136 0.000 0.933 235 G HN 0.608 nan 8.290 nan 0.000 0.503 236 I N -0.568 120.049 120.570 0.079 0.000 2.335 236 I HA -0.098 4.069 4.170 -0.005 0.000 0.251 236 I C 1.462 177.601 176.117 0.035 0.000 1.129 236 I CA 1.670 62.996 61.300 0.045 0.000 1.402 236 I CB 0.074 38.113 38.000 0.065 0.000 1.069 236 I HN 0.451 nan 8.210 nan 0.000 0.424 237 D N -0.908 119.524 120.400 0.053 0.000 2.725 237 D HA 0.106 4.743 4.640 -0.005 0.000 0.269 237 D C 0.918 177.247 176.300 0.048 0.000 1.018 237 D CA 1.196 55.224 54.000 0.046 0.000 0.956 237 D CB -0.045 40.786 40.800 0.051 0.000 1.141 237 D HN 0.382 nan 8.370 nan 0.000 0.478 238 T N 0.250 114.843 114.554 0.065 0.000 2.925 238 T HA 0.572 4.919 4.350 -0.005 0.000 0.285 238 T C -2.751 171.995 174.700 0.076 0.000 1.021 238 T CA -1.789 60.352 62.100 0.067 0.000 1.042 238 T CB 2.446 71.360 68.868 0.076 0.000 1.037 238 T HN -0.211 nan 8.240 nan 0.000 0.481 239 P HA 0.414 nan 4.420 nan 0.000 0.278 239 P C -2.705 174.626 177.300 0.052 0.000 1.258 239 P CA -1.886 61.253 63.100 0.065 0.000 0.811 239 P CB -0.427 31.318 31.700 0.075 0.000 1.063 240 P HA 0.143 nan 4.420 nan 0.000 0.274 240 P C 1.425 178.747 177.300 0.037 0.000 1.231 240 P CA -0.237 62.885 63.100 0.036 0.000 0.790 240 P CB 0.504 32.224 31.700 0.034 0.000 0.951 241 I N 1.256 121.841 120.570 0.026 0.000 2.248 241 I HA -0.283 3.884 4.170 -0.005 0.000 0.248 241 I C 2.269 178.414 176.117 0.046 0.000 1.107 241 I CA 2.047 63.362 61.300 0.025 0.000 1.373 241 I CB -1.903 36.105 38.000 0.013 0.000 1.055 241 I HN 0.395 nan 8.210 nan 0.000 0.418 242 A N 0.119 122.964 122.820 0.043 0.000 1.940 242 A HA -0.192 4.125 4.320 -0.005 0.000 0.219 242 A C 2.236 179.844 177.584 0.041 0.000 1.176 242 A CA 1.392 53.456 52.037 0.044 0.000 0.631 242 A CB -0.389 18.632 19.000 0.035 0.000 0.814 242 A HN 0.395 nan 8.150 nan 0.000 0.446 243 E N -0.133 120.093 120.200 0.043 0.000 2.072 243 E HA -0.111 4.236 4.350 -0.005 0.000 0.190 243 E C 2.013 178.650 176.600 0.062 0.000 0.982 243 E CA 1.075 57.500 56.400 0.043 0.000 0.803 243 E CB -0.317 29.412 29.700 0.049 0.000 0.755 243 E HN 0.739 nan 8.360 nan 0.000 0.453 244 I N 1.027 121.653 120.570 0.093 0.000 2.286 244 I HA -0.247 3.919 4.170 -0.005 0.000 0.248 244 I C 2.609 178.811 176.117 0.141 0.000 1.115 244 I CA 1.065 62.462 61.300 0.161 0.000 1.392 244 I CB -0.247 37.863 38.000 0.184 0.000 1.065 244 I HN 0.118 nan 8.210 nan 0.000 0.418 245 E N 1.589 121.840 120.200 0.085 0.000 2.058 245 E HA -0.261 4.086 4.350 -0.005 0.000 0.194 245 E C 2.163 178.736 176.600 -0.045 0.000 0.997 245 E CA 1.401 57.815 56.400 0.024 0.000 0.801 245 E CB 0.091 29.834 29.700 0.072 0.000 0.746 245 E HN 0.339 nan 8.360 nan 0.000 0.450 246 K N -0.045 120.342 120.400 -0.022 0.000 2.113 246 K HA -0.130 4.187 4.320 -0.005 0.000 0.208 246 K C 2.346 178.873 176.600 -0.121 0.000 1.047 246 K CA 1.532 57.781 56.287 -0.064 0.000 0.928 246 K CB -0.069 32.400 32.500 -0.051 0.000 0.716 246 K HN 0.022 nan 8.250 nan 0.000 0.446 247 S N 1.040 116.695 115.700 -0.076 0.000 2.368 247 S HA -0.065 4.402 4.470 -0.005 0.000 0.224 247 S C 1.939 176.518 174.600 -0.036 0.000 1.029 247 S CA 0.934 59.064 58.200 -0.116 0.000 0.988 247 S CB -0.166 63.092 63.200 0.096 0.000 0.838 247 S HN 0.199 nan 8.310 nan 0.000 0.462 248 I N 1.289 121.874 120.570 0.025 0.000 2.163 248 I HA -0.207 3.960 4.170 -0.005 0.000 0.243 248 I C 2.039 178.116 176.117 -0.067 0.000 1.085 248 I CA 1.299 62.608 61.300 0.014 0.000 1.347 248 I CB -0.384 37.592 38.000 -0.040 0.000 1.044 248 I HN 0.242 nan 8.210 nan 0.000 0.408 249 I N 0.571 121.047 120.570 -0.157 0.000 2.226 249 I HA -0.278 3.889 4.170 -0.005 0.000 0.245 249 I C 2.761 178.815 176.117 -0.105 0.000 1.100 249 I CA 1.379 62.606 61.300 -0.121 0.000 1.374 249 I CB -0.431 37.502 38.000 -0.111 0.000 1.057 249 I HN 0.184 nan 8.210 nan 0.000 0.413 250 A N 0.570 123.269 122.820 -0.201 0.000 1.898 250 A HA -0.173 4.144 4.320 -0.005 0.000 0.216 250 A C 2.012 179.445 177.584 -0.252 0.000 1.181 250 A CA 1.522 53.385 52.037 -0.291 0.000 0.620 250 A CB -0.835 17.865 19.000 -0.499 0.000 0.819 250 A HN 0.334 nan 8.150 nan 0.000 0.442 251 F N 0.020 119.941 119.950 -0.049 0.000 2.293 251 F HA 0.099 4.625 4.527 -0.001 0.000 0.297 251 F C 2.706 178.487 175.800 -0.033 0.000 1.089 251 F CA 0.323 58.294 58.000 -0.048 0.000 1.377 251 F CB -0.696 38.266 39.000 -0.063 0.000 1.051 251 F HN 0.245 nan 8.300 nan 0.000 0.511 252 A N -0.006 122.889 122.820 0.125 0.000 1.972 252 A HA -0.185 4.132 4.320 -0.005 0.000 0.219 252 A C 2.194 179.813 177.584 0.058 0.000 1.169 252 A CA 1.353 53.439 52.037 0.083 0.000 0.635 252 A CB -0.616 18.421 19.000 0.062 0.000 0.810 252 A HN 0.302 nan 8.150 nan 0.000 0.446 253 K N -0.346 120.072 120.400 0.029 0.000 2.362 253 K HA 0.079 4.396 4.320 -0.005 0.000 0.200 253 K C 1.070 177.681 176.600 0.018 0.000 1.046 253 K CA 0.569 56.864 56.287 0.013 0.000 0.952 253 K CB -0.236 32.254 32.500 -0.017 0.000 0.753 253 K HN 0.490 nan 8.250 nan 0.000 0.466 254 L N -0.037 121.209 121.223 0.039 0.000 2.599 254 L HA 0.068 4.405 4.340 -0.005 0.000 0.230 254 L C 0.902 177.789 176.870 0.028 0.000 1.141 254 L CA 0.259 55.119 54.840 0.032 0.000 0.877 254 L CB -0.300 41.794 42.059 0.059 0.000 1.009 254 L HN 0.341 nan 8.230 nan 0.000 0.447 255 G N 0.980 109.804 108.800 0.041 0.000 2.198 255 G HA2 -0.261 3.695 3.960 -0.005 0.000 0.257 255 G HA3 -0.261 3.695 3.960 -0.005 0.000 0.257 255 G C -0.140 174.797 174.900 0.062 0.000 1.042 255 G CA -0.084 45.044 45.100 0.047 0.000 0.791 255 G HN 0.261 nan 8.290 nan 0.000 0.502 256 L N -0.143 121.125 121.223 0.075 0.000 2.346 256 L HA 0.644 4.981 4.340 -0.005 0.000 0.274 256 L C 0.560 177.507 176.870 0.127 0.000 1.007 256 L CA -1.455 53.442 54.840 0.095 0.000 0.818 256 L CB 1.434 43.530 42.059 0.062 0.000 1.284 256 L HN -0.042 nan 8.230 nan 0.000 0.424 257 R N 1.653 122.272 120.500 0.198 0.000 2.491 257 R HA 0.312 4.649 4.340 -0.005 0.000 0.283 257 R C -0.656 175.737 176.300 0.154 0.000 1.072 257 R CA -0.462 55.742 56.100 0.173 0.000 1.048 257 R CB 0.771 31.231 30.300 0.267 0.000 0.983 257 R HN 0.261 nan 8.270 nan 0.000 0.450 258 V N 4.967 124.878 119.914 -0.005 0.000 2.439 258 V HA 0.259 4.376 4.120 -0.005 0.000 0.282 258 V C 0.390 176.339 176.094 -0.243 0.000 1.039 258 V CA -0.424 61.833 62.300 -0.072 0.000 0.913 258 V CB 1.072 32.843 31.823 -0.088 0.000 0.983 258 V HN 0.629 nan 8.190 nan 0.000 0.460 259 H N 3.934 122.845 119.070 -0.265 0.000 2.538 259 H HA 0.444 4.996 4.556 -0.006 0.000 0.353 259 H C -1.378 173.644 175.328 -0.509 0.000 1.109 259 H CA -0.551 55.330 56.048 -0.277 0.000 1.192 259 H CB 2.072 31.745 29.762 -0.148 0.000 1.555 259 H HN 0.461 nan 8.280 nan 0.000 0.518 260 F N 1.559 121.320 119.950 -0.315 0.000 2.405 260 F HA 0.085 4.608 4.527 -0.006 0.000 0.355 260 F C 1.578 177.241 175.800 -0.227 0.000 1.121 260 F CA -0.284 57.516 58.000 -0.333 0.000 1.112 260 F CB 1.618 40.272 39.000 -0.577 0.000 1.126 260 F HN 0.582 nan 8.300 nan 0.000 0.481 261 T N -2.863 111.627 114.554 -0.106 0.000 2.990 261 T HA 0.112 4.459 4.350 -0.005 0.000 0.249 261 T C 0.646 175.304 174.700 -0.069 0.000 1.039 261 T CA 0.206 62.242 62.100 -0.106 0.000 1.036 261 T CB 0.079 68.818 68.868 -0.215 0.000 0.994 261 T HN 0.338 nan 8.240 nan 0.000 0.489 262 S N 1.191 116.787 115.700 -0.173 0.000 2.828 262 S HA 0.432 4.899 4.470 -0.005 0.000 0.240 262 S C -0.251 174.267 174.600 -0.136 0.000 0.912 262 S CA -0.675 57.389 58.200 -0.228 0.000 1.100 262 S CB -0.041 62.555 63.200 -1.006 0.000 1.271 262 S HN 0.371 nan 8.310 nan 0.000 0.476 263 L N 3.399 124.661 121.223 0.066 0.000 2.499 263 L HA 0.331 4.668 4.340 -0.005 0.000 0.273 263 L C -0.061 177.086 176.870 0.462 0.000 1.195 263 L CA 0.495 55.437 54.840 0.170 0.000 0.882 263 L CB 0.129 42.183 42.059 -0.009 0.000 1.133 263 L HN 0.426 nan 8.230 nan 0.000 0.483 264 D N 1.627 122.322 120.400 0.491 0.000 2.653 264 D HA 0.467 5.103 4.640 -0.005 0.000 0.258 264 D C -1.226 175.305 176.300 0.384 0.000 1.252 264 D CA -0.551 53.805 54.000 0.592 0.000 0.777 264 D CB 1.679 42.887 40.800 0.680 0.000 1.339 264 D HN 0.037 nan 8.370 nan 0.000 0.422 265 V N 0.632 120.722 119.914 0.295 0.000 2.409 265 V HA 0.351 4.468 4.120 -0.005 0.000 0.290 265 V C -0.939 175.267 176.094 0.187 0.000 1.017 265 V CA -0.727 61.642 62.300 0.116 0.000 0.841 265 V CB 1.390 33.117 31.823 -0.161 0.000 1.003 265 V HN 0.669 nan 8.190 nan 0.000 0.426 266 D N 3.821 124.338 120.400 0.194 0.000 2.339 266 D HA 0.148 4.785 4.640 -0.005 0.000 0.256 266 D C 0.855 177.257 176.300 0.170 0.000 1.214 266 D CA -0.048 54.066 54.000 0.190 0.000 0.877 266 D CB 1.925 42.847 40.800 0.203 0.000 1.111 266 D HN 0.445 nan 8.370 nan 0.000 0.478 267 V N 2.434 122.464 119.914 0.194 0.000 3.596 267 V HA 0.301 4.418 4.120 -0.005 0.000 0.289 267 V C 0.660 176.905 176.094 0.252 0.000 1.336 267 V CA -0.176 62.245 62.300 0.202 0.000 1.137 267 V CB -0.688 31.252 31.823 0.194 0.000 0.966 267 V HN 0.337 nan 8.190 nan 0.000 0.428 268 L N 0.708 122.047 121.223 0.193 0.000 2.352 268 L HA 0.572 4.909 4.340 -0.005 0.000 0.269 268 L C -2.179 174.710 176.870 0.031 0.000 1.034 268 L CA -2.078 52.837 54.840 0.126 0.000 0.806 268 L CB 1.087 43.194 42.059 0.080 0.000 1.244 268 L HN 0.012 nan 8.230 nan 0.000 0.447 269 P HA -0.066 nan 4.420 nan 0.000 0.260 269 P C -0.506 176.721 177.300 -0.121 0.000 1.172 269 P CA 0.359 63.410 63.100 -0.081 0.000 0.760 269 P CB 0.503 32.121 31.700 -0.137 0.000 0.773 270 S N 2.312 117.955 115.700 -0.095 0.000 2.565 270 S HA 0.242 4.709 4.470 -0.005 0.000 0.274 270 S C 0.883 175.316 174.600 -0.278 0.000 1.309 270 S CA -0.655 57.453 58.200 -0.152 0.000 1.043 270 S CB 0.201 63.418 63.200 0.028 0.000 0.939 270 S HN 0.307 nan 8.310 nan 0.000 0.504 271 V N 2.732 122.315 119.914 -0.552 0.000 3.319 271 V HA 0.413 4.530 4.120 -0.005 0.000 0.317 271 V C 0.650 176.451 176.094 -0.489 0.000 1.411 271 V CA -0.315 61.644 62.300 -0.567 0.000 1.112 271 V CB -1.157 30.229 31.823 -0.729 0.000 1.031 271 V HN 0.929 nan 8.190 nan 0.000 0.448 272 W N 0.454 121.711 121.300 -0.072 0.000 2.905 272 W HA 0.352 5.010 4.660 -0.004 0.000 0.251 272 W C 1.181 177.692 176.519 -0.014 0.000 1.305 272 W CA -0.035 57.300 57.345 -0.017 0.000 1.465 272 W CB 0.578 30.059 29.460 0.036 0.000 1.122 272 W HN 0.245 nan 8.180 nan 0.000 0.659 273 E N 0.462 120.741 120.200 0.131 0.000 3.729 273 E HA 0.224 4.571 4.350 -0.005 0.000 0.195 273 E C -0.336 176.272 176.600 0.012 0.000 1.005 273 E CA 0.011 56.462 56.400 0.085 0.000 1.356 273 E CB -0.040 29.715 29.700 0.092 0.000 1.138 273 E HN 0.177 nan 8.360 nan 0.000 0.450 274 L N 1.235 122.437 121.223 -0.034 0.000 2.399 274 L HA 0.442 4.779 4.340 -0.005 0.000 0.265 274 L C -1.810 175.031 176.870 -0.048 0.000 1.089 274 L CA -1.880 52.919 54.840 -0.069 0.000 0.802 274 L CB 0.092 42.067 42.059 -0.140 0.000 1.180 274 L HN -0.135 nan 8.230 nan 0.000 0.454 275 P HA -0.039 nan 4.420 nan 0.000 0.269 275 P C 0.681 177.959 177.300 -0.037 0.000 1.217 275 P CA -0.265 62.815 63.100 -0.034 0.000 0.783 275 P CB 0.731 32.410 31.700 -0.036 0.000 0.898 276 V N 1.712 121.614 119.914 -0.021 0.000 2.469 276 V HA -0.273 3.844 4.120 -0.005 0.000 0.251 276 V C 2.077 178.156 176.094 -0.024 0.000 1.064 276 V CA 2.572 64.863 62.300 -0.015 0.000 1.066 276 V CB -1.294 30.528 31.823 -0.003 0.000 0.667 276 V HN 0.704 nan 8.190 nan 0.000 0.461 277 A N -0.744 122.059 122.820 -0.028 0.000 2.024 277 A HA -0.223 4.094 4.320 -0.005 0.000 0.220 277 A C 1.937 179.493 177.584 -0.047 0.000 1.164 277 A CA 1.900 53.918 52.037 -0.032 0.000 0.643 277 A CB -0.391 18.591 19.000 -0.031 0.000 0.806 277 A HN 0.737 nan 8.150 nan 0.000 0.451 278 E N -0.780 119.379 120.200 -0.068 0.000 2.463 278 E HA 0.107 4.454 4.350 -0.005 0.000 0.193 278 E C 1.349 177.867 176.600 -0.136 0.000 1.041 278 E CA 0.039 56.376 56.400 -0.106 0.000 0.879 278 E CB 0.242 29.862 29.700 -0.133 0.000 0.997 278 E HN 0.329 nan 8.360 nan 0.000 0.478 279 V N 1.387 121.248 119.914 -0.088 0.000 2.469 279 V HA -0.286 3.831 4.120 -0.005 0.000 0.251 279 V C 2.132 178.187 176.094 -0.064 0.000 1.064 279 V CA 2.588 64.842 62.300 -0.077 0.000 1.066 279 V CB -0.107 31.713 31.823 -0.004 0.000 0.667 279 V HN 0.389 nan 8.190 nan 0.000 0.461 280 S N -0.952 114.732 115.700 -0.026 0.000 2.460 280 S HA -0.100 4.367 4.470 -0.005 0.000 0.226 280 S C 1.954 176.558 174.600 0.007 0.000 1.057 280 S CA 0.970 59.198 58.200 0.047 0.000 0.948 280 S CB -0.474 62.756 63.200 0.051 0.000 0.822 280 S HN 0.721 nan 8.310 nan 0.000 0.512 281 T N 1.674 116.190 114.554 -0.062 0.000 3.035 281 T HA 0.003 4.349 4.350 -0.005 0.000 0.268 281 T C 1.810 176.409 174.700 -0.168 0.000 1.109 281 T CA 0.687 62.742 62.100 -0.075 0.000 1.119 281 T CB -0.573 68.252 68.868 -0.071 0.000 0.900 281 T HN 0.683 nan 8.240 nan 0.000 0.503 282 R N 0.224 120.524 120.500 -0.333 0.000 2.193 282 R HA 0.043 4.380 4.340 -0.005 0.000 0.229 282 R C 1.160 177.110 176.300 -0.584 0.000 1.110 282 R CA 1.077 56.871 56.100 -0.509 0.000 0.988 282 R CB -0.950 28.939 30.300 -0.685 0.000 0.871 282 R HN 0.395 nan 8.270 nan 0.000 0.458 283 F N 1.609 121.456 119.950 -0.172 0.000 2.797 283 F HA 0.208 4.732 4.527 -0.006 0.000 0.302 283 F C 0.501 176.230 175.800 -0.119 0.000 1.130 283 F CA -0.195 57.692 58.000 -0.189 0.000 1.387 283 F CB -0.108 38.799 39.000 -0.155 0.000 1.107 283 F HN -0.107 nan 8.300 nan 0.000 0.577 284 E N -0.022 120.190 120.200 0.019 0.000 2.343 284 E HA -0.012 4.335 4.350 -0.005 0.000 0.269 284 E C -0.860 175.750 176.600 0.017 0.000 1.047 284 E CA -0.638 55.784 56.400 0.037 0.000 0.874 284 E CB 0.597 30.306 29.700 0.014 0.000 1.033 284 E HN 0.231 nan 8.360 nan 0.000 0.409 285 Y N 2.004 122.279 120.300 -0.041 0.000 2.465 285 Y HA 0.063 4.610 4.550 -0.005 0.000 0.331 285 Y C -0.138 175.729 175.900 -0.055 0.000 1.102 285 Y CA 0.658 58.728 58.100 -0.051 0.000 1.358 285 Y CB 0.448 38.888 38.460 -0.034 0.000 1.213 285 Y HN 0.213 nan 8.280 nan 0.000 0.525 286 K N 7.621 127.659 120.400 -0.604 0.000 2.468 286 K HA 0.266 4.583 4.320 -0.005 0.000 0.252 286 K C -2.265 173.943 176.600 -0.653 0.000 0.932 286 K CA -1.905 54.126 56.287 -0.427 0.000 0.794 286 K CB 2.113 34.460 32.500 -0.255 0.000 1.241 286 K HN 0.288 nan 8.250 nan 0.000 0.428 287 P HA -0.226 nan 4.420 nan 0.000 0.216 287 P C 0.225 177.380 177.300 -0.241 0.000 1.153 287 P CA 1.487 64.445 63.100 -0.236 0.000 0.858 287 P CB 0.298 31.961 31.700 -0.063 0.000 0.789 288 E N -0.635 119.435 120.200 -0.216 0.000 2.338 288 E HA -0.103 4.244 4.350 -0.005 0.000 0.197 288 E C 1.675 178.136 176.600 -0.231 0.000 1.007 288 E CA 0.744 57.030 56.400 -0.190 0.000 0.849 288 E CB -0.679 28.931 29.700 -0.150 0.000 0.774 288 E HN 0.356 nan 8.360 nan 0.000 0.506 289 R N 0.383 120.708 120.500 -0.292 0.000 2.310 289 R HA 0.084 4.421 4.340 -0.005 0.000 0.202 289 R C 0.100 176.234 176.300 -0.277 0.000 0.933 289 R CA 0.439 56.366 56.100 -0.288 0.000 1.054 289 R CB 0.190 30.298 30.300 -0.321 0.000 0.985 289 R HN -0.005 nan 8.270 nan 0.000 0.489 290 D N 0.586 120.816 120.400 -0.284 0.000 2.613 290 D HA 0.138 4.775 4.640 -0.005 0.000 0.312 290 D C -1.845 174.365 176.300 -0.151 0.000 1.202 290 D CA -1.972 51.927 54.000 -0.167 0.000 0.825 290 D CB 1.068 41.801 40.800 -0.111 0.000 1.113 290 D HN -0.071 nan 8.370 nan 0.000 0.502 291 P HA 0.026 nan 4.420 nan 0.000 0.245 291 P C -0.078 177.037 177.300 -0.308 0.000 1.206 291 P CA 0.251 63.105 63.100 -0.409 0.000 0.781 291 P CB 0.111 31.403 31.700 -0.680 0.000 0.994 292 Y N 0.015 120.379 120.300 0.106 0.000 2.736 292 Y HA 0.160 4.707 4.550 -0.005 0.000 0.293 292 Y C 1.913 177.951 175.900 0.229 0.000 1.062 292 Y CA -0.492 57.695 58.100 0.146 0.000 1.247 292 Y CB -0.932 37.629 38.460 0.167 0.000 1.200 292 Y HN -0.068 nan 8.280 nan 0.000 0.552 293 T N -3.088 111.622 114.554 0.260 0.000 2.881 293 T HA -0.138 4.209 4.350 -0.005 0.000 0.270 293 T C 1.540 176.362 174.700 0.202 0.000 1.068 293 T CA 1.164 63.392 62.100 0.214 0.000 1.131 293 T CB 0.073 69.027 68.868 0.144 0.000 0.871 293 T HN 0.247 nan 8.240 nan 0.000 0.479 294 K N 1.168 121.680 120.400 0.187 0.000 2.426 294 K HA 0.398 4.715 4.320 -0.005 0.000 0.193 294 K C 0.906 177.598 176.600 0.153 0.000 1.028 294 K CA 0.284 56.657 56.287 0.144 0.000 1.047 294 K CB 0.308 32.871 32.500 0.104 0.000 0.821 294 K HN 0.599 nan 8.250 nan 0.000 0.513 295 G N 1.130 110.057 108.800 0.213 0.000 2.317 295 G HA2 0.014 3.971 3.960 -0.005 0.000 0.445 295 G HA3 0.014 3.971 3.960 -0.005 0.000 0.445 295 G C -2.246 172.561 174.900 -0.154 0.000 1.486 295 G CA -1.112 44.056 45.100 0.113 0.000 0.991 295 G HN 0.009 nan 8.290 nan 0.000 0.660 296 L N 2.938 123.807 121.223 -0.590 0.000 2.260 296 L HA 0.645 4.982 4.340 -0.005 0.000 0.289 296 L C -1.467 175.115 176.870 -0.481 0.000 1.057 296 L CA -1.787 52.510 54.840 -0.904 0.000 0.811 296 L CB 0.781 42.031 42.059 -1.347 0.000 1.184 296 L HN 0.477 nan 8.230 nan 0.000 0.429 297 P HA 0.014 nan 4.420 nan 0.000 0.269 297 P C -0.133 177.055 177.300 -0.186 0.000 1.215 297 P CA -0.242 62.733 63.100 -0.209 0.000 0.780 297 P CB 0.804 32.424 31.700 -0.135 0.000 0.898 298 Q N 2.286 122.021 119.800 -0.108 0.000 2.152 298 Q HA -0.255 4.082 4.340 -0.005 0.000 0.206 298 Q C 1.837 177.794 176.000 -0.072 0.000 0.985 298 Q CA 2.618 58.374 55.803 -0.077 0.000 0.863 298 Q CB -0.646 28.066 28.738 -0.044 0.000 0.904 298 Q HN 0.646 nan 8.270 nan 0.000 0.422 299 E N -1.179 118.980 120.200 -0.068 0.000 2.153 299 E HA -0.170 4.177 4.350 -0.005 0.000 0.194 299 E C 1.613 178.175 176.600 -0.063 0.000 0.988 299 E CA 1.499 57.871 56.400 -0.047 0.000 0.811 299 E CB -0.363 29.321 29.700 -0.027 0.000 0.746 299 E HN 0.291 nan 8.360 nan 0.000 0.466 300 M N 0.377 119.902 119.600 -0.125 0.000 2.288 300 M HA 0.005 4.482 4.480 -0.005 0.000 0.266 300 M C 2.051 178.277 176.300 -0.123 0.000 1.072 300 M CA 1.179 56.387 55.300 -0.153 0.000 1.132 300 M CB -0.638 31.763 32.600 -0.332 0.000 1.386 300 M HN 0.176 nan 8.290 nan 0.000 0.432 301 Q N 0.705 120.426 119.800 -0.133 0.000 2.096 301 Q HA -0.190 4.147 4.340 -0.005 0.000 0.204 301 Q C 1.553 177.546 176.000 -0.012 0.000 0.982 301 Q CA 1.493 57.255 55.803 -0.068 0.000 0.850 301 Q CB -0.518 28.183 28.738 -0.063 0.000 0.901 301 Q HN 0.505 nan 8.270 nan 0.000 0.422 302 D N 0.656 121.046 120.400 -0.017 0.000 2.097 302 D HA -0.121 4.516 4.640 -0.005 0.000 0.195 302 D C 1.856 178.166 176.300 0.017 0.000 0.989 302 D CA 1.158 55.162 54.000 0.006 0.000 0.827 302 D CB -0.041 40.758 40.800 -0.002 0.000 0.966 302 D HN 0.241 nan 8.370 nan 0.000 0.456 303 K N -0.020 120.383 120.400 0.005 0.000 2.057 303 K HA -0.087 4.230 4.320 -0.005 0.000 0.206 303 K C 2.041 178.657 176.600 0.027 0.000 1.050 303 K CA 0.336 56.632 56.287 0.014 0.000 0.935 303 K CB -0.156 32.349 32.500 0.008 0.000 0.715 303 K HN 0.020 nan 8.250 nan 0.000 0.439 304 L N 1.120 122.363 121.223 0.033 0.000 2.046 304 L HA -0.105 4.232 4.340 -0.005 0.000 0.208 304 L C 2.166 179.117 176.870 0.134 0.000 1.077 304 L CA 1.760 56.642 54.840 0.069 0.000 0.747 304 L CB -0.673 41.443 42.059 0.096 0.000 0.896 304 L HN 0.119 nan 8.230 nan 0.000 0.432 305 A N -0.436 122.455 122.820 0.119 0.000 1.877 305 A HA -0.255 4.062 4.320 -0.005 0.000 0.216 305 A C 2.350 180.007 177.584 0.122 0.000 1.186 305 A CA 1.978 54.095 52.037 0.134 0.000 0.620 305 A CB -0.653 18.400 19.000 0.089 0.000 0.822 305 A HN 0.435 nan 8.150 nan 0.000 0.443 306 K N 0.078 120.526 120.400 0.079 0.000 2.097 306 K HA -0.156 4.161 4.320 -0.005 0.000 0.206 306 K C 2.074 178.711 176.600 0.062 0.000 1.049 306 K CA 1.803 58.128 56.287 0.063 0.000 0.933 306 K CB -0.305 32.220 32.500 0.041 0.000 0.717 306 K HN 0.299 nan 8.250 nan 0.000 0.442 307 R N -0.637 119.889 120.500 0.044 0.000 2.073 307 R HA -0.098 4.239 4.340 -0.005 0.000 0.234 307 R C 1.967 178.274 176.300 0.012 0.000 1.134 307 R CA 1.726 57.823 56.100 -0.005 0.000 0.952 307 R CB -1.131 29.132 30.300 -0.061 0.000 0.850 307 R HN 0.306 nan 8.270 nan 0.000 0.433 308 Y N 0.955 121.297 120.300 0.070 0.000 2.224 308 Y HA -0.112 4.434 4.550 -0.005 0.000 0.289 308 Y C 2.362 178.319 175.900 0.096 0.000 1.146 308 Y CA 1.889 60.050 58.100 0.101 0.000 1.182 308 Y CB -0.400 38.108 38.460 0.079 0.000 0.983 308 Y HN 0.341 nan 8.280 nan 0.000 0.524 309 E N 0.049 120.378 120.200 0.215 0.000 2.051 309 E HA -0.230 4.117 4.350 -0.005 0.000 0.192 309 E C 1.554 178.228 176.600 0.122 0.000 0.991 309 E CA 1.546 58.038 56.400 0.153 0.000 0.799 309 E CB -0.034 29.728 29.700 0.103 0.000 0.748 309 E HN 0.372 nan 8.360 nan 0.000 0.449 310 D N 0.589 121.031 120.400 0.070 0.000 2.123 310 D HA -0.190 4.447 4.640 -0.005 0.000 0.196 310 D C 2.021 178.287 176.300 -0.056 0.000 0.992 310 D CA 0.815 54.825 54.000 0.017 0.000 0.833 310 D CB -0.322 40.478 40.800 0.001 0.000 0.954 310 D HN 0.198 nan 8.370 nan 0.000 0.455 311 L N -0.491 120.670 121.223 -0.102 0.000 2.027 311 L HA -0.104 4.233 4.340 -0.005 0.000 0.206 311 L C 2.022 178.428 176.870 -0.773 0.000 1.074 311 L CA 1.476 56.053 54.840 -0.439 0.000 0.745 311 L CB -0.476 41.356 42.059 -0.378 0.000 0.898 311 L HN -0.110 nan 8.230 nan 0.000 0.433 312 F N -0.050 119.640 119.950 -0.433 0.000 2.325 312 F HA -0.071 4.454 4.527 -0.004 0.000 0.299 312 F C 2.290 178.113 175.800 0.038 0.000 1.090 312 F CA 0.977 58.853 58.000 -0.207 0.000 1.392 312 F CB -0.406 38.635 39.000 0.069 0.000 1.053 312 F HN 0.031 nan 8.300 nan 0.000 0.521 313 K N -0.140 120.343 120.400 0.139 0.000 2.032 313 K HA -0.212 4.105 4.320 -0.005 0.000 0.209 313 K C 1.987 178.646 176.600 0.097 0.000 1.048 313 K CA 1.471 57.833 56.287 0.125 0.000 0.927 313 K CB -0.602 31.946 32.500 0.080 0.000 0.712 313 K HN 0.150 nan 8.250 nan 0.000 0.441 314 L N 0.543 121.771 121.223 0.008 0.000 2.012 314 L HA -0.165 4.172 4.340 -0.005 0.000 0.210 314 L C 1.916 178.938 176.870 0.254 0.000 1.073 314 L CA 1.738 56.630 54.840 0.087 0.000 0.748 314 L CB -0.453 41.602 42.059 -0.007 0.000 0.891 314 L HN 0.041 nan 8.230 nan 0.000 0.431 315 F N -0.166 119.767 119.950 -0.030 0.000 2.134 315 F HA -0.166 4.357 4.527 -0.006 0.000 0.299 315 F C 2.486 178.463 175.800 0.294 0.000 1.097 315 F CA 1.074 59.046 58.000 -0.047 0.000 1.264 315 F CB -1.162 37.558 39.000 -0.466 0.000 1.001 315 F HN 0.084 nan 8.300 nan 0.000 0.479 316 I N 0.037 120.913 120.570 0.510 0.000 2.226 316 I HA -0.326 3.840 4.170 -0.005 0.000 0.245 316 I C 2.569 178.816 176.117 0.217 0.000 1.100 316 I CA 1.455 62.982 61.300 0.378 0.000 1.374 316 I CB -0.508 37.663 38.000 0.285 0.000 1.057 316 I HN 0.069 nan 8.210 nan 0.000 0.413 317 K N 0.360 120.843 120.400 0.138 0.000 2.113 317 K HA -0.207 4.109 4.320 -0.005 0.000 0.208 317 K C 1.221 177.714 176.600 -0.177 0.000 1.047 317 K CA 1.509 57.767 56.287 -0.050 0.000 0.928 317 K CB -0.045 32.382 32.500 -0.122 0.000 0.716 317 K HN 0.436 nan 8.250 nan 0.000 0.446 318 H N -0.046 119.133 119.070 0.183 0.000 2.503 318 H HA 0.099 4.652 4.556 -0.006 0.000 0.296 318 H C 1.380 176.822 175.328 0.190 0.000 1.097 318 H CA 0.467 56.613 56.048 0.162 0.000 1.055 318 H CB 0.673 30.527 29.762 0.155 0.000 1.580 318 H HN 0.327 nan 8.280 nan 0.000 0.546 319 S N 0.366 116.242 115.700 0.292 0.000 2.419 319 S HA -0.189 4.278 4.470 -0.005 0.000 0.233 319 S C 1.719 176.452 174.600 0.222 0.000 1.016 319 S CA 1.244 59.650 58.200 0.343 0.000 0.974 319 S CB -0.055 63.288 63.200 0.238 0.000 0.786 319 S HN 0.546 nan 8.310 nan 0.000 0.492 320 D N 1.767 122.263 120.400 0.159 0.000 2.263 320 D HA -0.176 4.461 4.640 -0.005 0.000 0.208 320 D C 1.498 177.866 176.300 0.114 0.000 0.971 320 D CA 1.008 55.077 54.000 0.116 0.000 0.867 320 D CB -0.268 40.589 40.800 0.096 0.000 0.929 320 D HN 0.511 nan 8.370 nan 0.000 0.492 321 K N -0.437 120.048 120.400 0.142 0.000 2.352 321 K HA 0.281 4.597 4.320 -0.005 0.000 0.194 321 K C 0.529 177.157 176.600 0.046 0.000 1.038 321 K CA 0.042 56.391 56.287 0.103 0.000 1.023 321 K CB 1.156 33.732 32.500 0.127 0.000 0.840 321 K HN 0.165 nan 8.250 nan 0.000 0.519 322 I N 1.167 121.769 120.570 0.054 0.000 2.378 322 I HA 0.080 4.246 4.170 -0.005 0.000 0.291 322 I C -0.012 176.066 176.117 -0.064 0.000 0.992 322 I CA -0.387 60.870 61.300 -0.073 0.000 1.154 322 I CB 1.885 39.785 38.000 -0.166 0.000 1.315 322 I HN -0.104 nan 8.210 nan 0.000 0.448 323 D N 4.030 124.253 120.400 -0.295 0.000 2.327 323 D HA 0.109 4.746 4.640 -0.005 0.000 0.205 323 D C 0.472 176.656 176.300 -0.193 0.000 0.989 323 D CA 0.794 54.614 54.000 -0.300 0.000 0.873 323 D CB 0.435 40.850 40.800 -0.641 0.000 0.955 323 D HN 0.406 nan 8.370 nan 0.000 0.515 324 R N -0.523 119.816 120.500 -0.268 0.000 2.664 324 R HA 0.577 4.914 4.340 -0.005 0.000 0.260 324 R C -2.095 174.029 176.300 -0.293 0.000 1.062 324 R CA -0.577 55.442 56.100 -0.135 0.000 0.902 324 R CB 1.199 31.502 30.300 0.004 0.000 1.258 324 R HN -0.121 nan 8.270 nan 0.000 0.465 325 A N 2.594 125.287 122.820 -0.211 0.000 2.410 325 A HA 0.508 4.824 4.320 -0.005 0.000 0.289 325 A C -1.067 176.499 177.584 -0.031 0.000 1.200 325 A CA -0.491 51.387 52.037 -0.266 0.000 0.751 325 A CB 1.670 20.390 19.000 -0.466 0.000 1.161 325 A HN 0.549 nan 8.150 nan 0.000 0.459 326 T N 2.611 117.148 114.554 -0.027 0.000 2.794 326 T HA 0.582 4.929 4.350 -0.005 0.000 0.280 326 T C -0.545 174.163 174.700 0.013 0.000 0.987 326 T CA 0.142 62.290 62.100 0.080 0.000 0.993 326 T CB 0.214 69.154 68.868 0.119 0.000 0.939 326 T HN 0.343 nan 8.240 nan 0.000 0.449 327 F N 1.304 121.389 119.950 0.224 0.000 2.385 327 F HA 0.304 4.829 4.527 -0.004 0.000 0.336 327 F C 0.649 176.589 175.800 0.234 0.000 1.100 327 F CA -0.908 57.255 58.000 0.273 0.000 1.116 327 F CB 0.940 40.099 39.000 0.265 0.000 1.166 327 F HN 0.579 nan 8.300 nan 0.000 0.511 328 W N 4.589 126.047 121.300 0.263 0.000 1.496 328 W HA 0.452 5.110 4.660 -0.004 0.000 0.422 328 W C 0.035 176.669 176.519 0.192 0.000 0.638 328 W CA 0.140 57.571 57.345 0.143 0.000 2.105 328 W CB -0.142 29.407 29.460 0.149 0.000 1.639 328 W HN 0.700 nan 8.180 nan 0.000 0.304 329 G N 0.035 108.789 108.800 -0.078 0.000 2.340 329 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.527 329 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.527 329 G C -0.646 174.248 174.900 -0.010 0.000 1.381 329 G CA -0.616 44.432 45.100 -0.086 0.000 1.001 329 G HN 0.019 nan 8.290 nan 0.000 0.626 330 V N 0.279 120.167 119.914 -0.043 0.000 2.490 330 V HA 0.381 4.498 4.120 -0.005 0.000 0.238 330 V C 1.578 177.766 176.094 0.157 0.000 1.056 330 V CA 2.200 64.511 62.300 0.019 0.000 1.075 330 V CB 0.173 31.944 31.823 -0.087 0.000 0.746 330 V HN 1.521 nan 8.190 nan 0.000 0.479 331 S N -1.173 114.586 115.700 0.099 0.000 2.599 331 S HA 0.388 4.855 4.470 -0.005 0.000 0.294 331 S C 0.120 174.789 174.600 0.114 0.000 1.094 331 S CA -0.597 57.688 58.200 0.142 0.000 0.931 331 S CB 1.866 65.122 63.200 0.093 0.000 1.093 331 S HN 0.189 nan 8.310 nan 0.000 0.488 332 D N 1.532 122.000 120.400 0.114 0.000 2.182 332 D HA -0.131 4.505 4.640 -0.005 0.000 0.201 332 D C 1.633 177.949 176.300 0.027 0.000 0.986 332 D CA 1.584 55.630 54.000 0.076 0.000 0.847 332 D CB -0.322 40.497 40.800 0.032 0.000 0.942 332 D HN 0.832 nan 8.370 nan 0.000 0.467 333 D N 0.731 121.145 120.400 0.023 0.000 2.221 333 D HA -0.140 4.496 4.640 -0.005 0.000 0.204 333 D C 1.519 177.836 176.300 0.029 0.000 0.982 333 D CA 1.099 55.105 54.000 0.010 0.000 0.857 333 D CB -0.092 40.715 40.800 0.012 0.000 0.934 333 D HN 0.182 nan 8.370 nan 0.000 0.475 334 A N 0.333 123.180 122.820 0.045 0.000 2.308 334 A HA 0.147 4.464 4.320 -0.005 0.000 0.217 334 A C 1.193 178.844 177.584 0.111 0.000 1.216 334 A CA -0.154 51.914 52.037 0.051 0.000 0.864 334 A CB 0.058 19.063 19.000 0.008 0.000 0.902 334 A HN 0.184 nan 8.150 nan 0.000 0.499 335 S N 0.624 116.415 115.700 0.152 0.000 2.549 335 S HA 0.143 4.610 4.470 -0.005 0.000 0.283 335 S C 1.128 175.928 174.600 0.333 0.000 1.320 335 S CA -0.172 58.194 58.200 0.275 0.000 1.058 335 S CB 0.129 63.482 63.200 0.255 0.000 0.882 335 S HN 0.646 nan 8.310 nan 0.000 0.498 336 W N 6.193 127.615 121.300 0.205 0.000 2.468 336 W HA -0.055 4.601 4.660 -0.006 0.000 0.262 336 W C 0.581 177.244 176.519 0.239 0.000 1.241 336 W CA 0.504 57.979 57.345 0.215 0.000 1.232 336 W CB -1.140 28.476 29.460 0.261 0.000 1.124 336 W HN 0.643 nan 8.180 nan 0.000 0.597 337 L N 1.587 122.666 121.223 -0.240 0.000 2.478 337 L HA -0.100 4.237 4.340 -0.005 0.000 0.223 337 L C 2.158 178.984 176.870 -0.074 0.000 1.140 337 L CA 0.544 55.197 54.840 -0.311 0.000 0.842 337 L CB -0.843 41.106 42.059 -0.183 0.000 0.953 337 L HN -0.084 nan 8.230 nan 0.000 0.452 338 N N 0.795 119.501 118.700 0.010 0.000 2.244 338 N HA -0.102 4.635 4.740 -0.005 0.000 0.183 338 N C 1.733 177.266 175.510 0.038 0.000 1.016 338 N CA 1.553 54.616 53.050 0.023 0.000 0.866 338 N CB -0.062 38.443 38.487 0.030 0.000 0.980 338 N HN 0.362 nan 8.380 nan 0.000 0.430 339 G N -1.886 106.954 108.800 0.066 0.000 3.192 339 G HA2 0.170 4.127 3.960 -0.005 0.000 0.239 339 G HA3 0.170 4.127 3.960 -0.005 0.000 0.239 339 G C -0.352 174.620 174.900 0.119 0.000 1.084 339 G CA -0.213 44.943 45.100 0.094 0.000 0.784 339 G HN 0.174 nan 8.290 nan 0.000 0.540 340 F N 1.401 121.272 119.950 -0.132 0.000 2.561 340 F HA 0.552 5.076 4.527 -0.006 0.000 0.313 340 F C -2.185 173.459 175.800 -0.260 0.000 1.126 340 F CA -2.455 55.425 58.000 -0.201 0.000 0.918 340 F CB 3.295 42.093 39.000 -0.338 0.000 1.199 340 F HN -0.150 nan 8.300 nan 0.000 0.444 341 P HA 0.190 nan 4.420 nan 0.000 0.261 341 P C -0.258 176.796 177.300 -0.410 0.000 1.268 341 P CA 0.688 63.044 63.100 -1.240 0.000 0.833 341 P CB 0.700 31.684 31.700 -1.194 0.000 1.231 342 I N 3.005 123.438 120.570 -0.229 0.000 2.406 342 I HA 0.322 4.489 4.170 -0.005 0.000 0.290 342 I C -2.355 173.778 176.117 0.028 0.000 0.999 342 I CA -3.150 58.116 61.300 -0.056 0.000 1.124 342 I CB 2.348 40.305 38.000 -0.072 0.000 1.289 342 I HN -0.266 nan 8.210 nan 0.000 0.441 343 P HA 0.102 nan 4.420 nan 0.000 0.271 343 P C 0.632 177.975 177.300 0.072 0.000 1.216 343 P CA 0.377 63.516 63.100 0.065 0.000 0.776 343 P CB 0.952 32.679 31.700 0.046 0.000 0.881 344 G N 1.958 110.778 108.800 0.033 0.000 2.147 344 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.244 344 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.244 344 G C 0.277 175.213 174.900 0.061 0.000 1.005 344 G CA -0.326 44.757 45.100 -0.029 0.000 0.713 344 G HN 0.584 nan 8.290 nan 0.000 0.515 345 R N -0.451 120.132 120.500 0.137 0.000 2.546 345 R HA 0.554 4.890 4.340 -0.005 0.000 0.266 345 R C -0.293 176.053 176.300 0.076 0.000 1.086 345 R CA -0.039 56.160 56.100 0.165 0.000 1.160 345 R CB 0.589 30.953 30.300 0.107 0.000 1.138 345 R HN 0.125 nan 8.270 nan 0.000 0.567 346 T N 1.781 116.382 114.554 0.079 0.000 2.947 346 T HA 0.191 4.538 4.350 -0.005 0.000 0.337 346 T C -0.258 174.408 174.700 -0.056 0.000 1.139 346 T CA -0.583 61.506 62.100 -0.018 0.000 0.992 346 T CB 0.203 69.096 68.868 0.041 0.000 1.043 346 T HN 0.325 nan 8.240 nan 0.000 0.498 347 N N 1.551 120.166 118.700 -0.142 0.000 2.502 347 N HA 0.428 5.164 4.740 -0.005 0.000 0.280 347 N C -1.257 174.088 175.510 -0.274 0.000 1.223 347 N CA -0.709 52.328 53.050 -0.022 0.000 0.966 347 N CB 1.159 39.679 38.487 0.056 0.000 1.203 347 N HN 0.479 nan 8.380 nan 0.000 0.565 348 Y N -0.162 120.223 120.300 0.141 0.000 2.558 348 Y HA 0.338 4.884 4.550 -0.005 0.000 0.316 348 Y C -1.793 174.209 175.900 0.170 0.000 0.967 348 Y CA -0.991 57.187 58.100 0.129 0.000 1.126 348 Y CB 1.481 39.987 38.460 0.078 0.000 1.155 348 Y HN 0.468 nan 8.280 nan 0.000 0.628 349 P HA 0.095 nan 4.420 nan 0.000 0.245 349 P C 0.018 177.596 177.300 0.464 0.000 1.203 349 P CA 0.936 64.248 63.100 0.354 0.000 0.792 349 P CB 1.037 32.944 31.700 0.344 0.000 0.997 350 L N -1.967 119.475 121.223 0.365 0.000 2.293 350 L HA 0.376 4.713 4.340 -0.005 0.000 0.264 350 L C 1.474 178.385 176.870 0.068 0.000 1.029 350 L CA -1.025 53.989 54.840 0.291 0.000 0.897 350 L CB 0.682 42.894 42.059 0.254 0.000 1.497 350 L HN -0.334 nan 8.230 nan 0.000 0.495 351 L N -0.477 120.633 121.223 -0.189 0.000 2.446 351 L HA 0.173 4.510 4.340 -0.005 0.000 0.219 351 L C -0.480 175.955 176.870 -0.725 0.000 1.116 351 L CA 0.602 55.124 54.840 -0.530 0.000 0.844 351 L CB 0.078 41.640 42.059 -0.829 0.000 0.970 351 L HN 0.247 nan 8.230 nan 0.000 0.457 352 F N 0.061 119.940 119.950 -0.118 0.000 2.520 352 F HA 0.267 4.791 4.527 -0.005 0.000 0.322 352 F C 0.362 176.149 175.800 -0.022 0.000 1.103 352 F CA -1.706 56.227 58.000 -0.112 0.000 0.926 352 F CB 1.144 40.068 39.000 -0.128 0.000 1.154 352 F HN -0.085 nan 8.300 nan 0.000 0.453 353 D N 0.922 121.407 120.400 0.141 0.000 2.447 353 D HA 0.203 4.840 4.640 -0.005 0.000 0.265 353 D C 0.814 177.183 176.300 0.114 0.000 1.250 353 D CA -0.508 53.573 54.000 0.134 0.000 1.046 353 D CB 0.537 41.412 40.800 0.125 0.000 1.095 353 D HN 0.501 nan 8.370 nan 0.000 0.555 354 R N -1.135 119.422 120.500 0.095 0.000 2.328 354 R HA 0.019 4.356 4.340 -0.005 0.000 0.207 354 R C 1.002 177.333 176.300 0.052 0.000 1.056 354 R CA 0.733 56.869 56.100 0.061 0.000 1.016 354 R CB -0.045 30.284 30.300 0.047 0.000 0.872 354 R HN 0.370 nan 8.270 nan 0.000 0.471 355 K N 0.549 120.985 120.400 0.060 0.000 2.399 355 K HA 0.190 4.507 4.320 -0.005 0.000 0.204 355 K C 0.042 176.665 176.600 0.039 0.000 1.023 355 K CA -0.018 56.295 56.287 0.044 0.000 1.127 355 K CB 0.559 33.087 32.500 0.046 0.000 0.856 355 K HN 0.055 nan 8.250 nan 0.000 0.514 356 L N 0.476 121.731 121.223 0.053 0.000 4.496 356 L HA -0.275 4.062 4.340 -0.005 0.000 0.419 356 L C -0.536 176.401 176.870 0.111 0.000 1.139 356 L CA 0.611 55.478 54.840 0.046 0.000 0.975 356 L CB -1.643 40.389 42.059 -0.047 0.000 2.099 356 L HN 0.304 nan 8.230 nan 0.000 0.818 357 Q N 1.237 121.106 119.800 0.116 0.000 2.259 357 Q HA 0.415 4.752 4.340 -0.005 0.000 0.249 357 Q C -1.997 174.028 176.000 0.042 0.000 0.914 357 Q CA -1.989 53.869 55.803 0.091 0.000 0.904 357 Q CB 0.704 29.480 28.738 0.064 0.000 1.213 357 Q HN 0.021 nan 8.270 nan 0.000 0.428 358 P HA 0.047 nan 4.420 nan 0.000 0.267 358 P C -0.519 176.602 177.300 -0.299 0.000 1.205 358 P CA 0.127 62.835 63.100 -0.653 0.000 0.765 358 P CB 0.774 31.772 31.700 -1.170 0.000 0.828 359 K N 1.905 122.106 120.400 -0.330 0.000 2.098 359 K HA 0.120 4.437 4.320 -0.005 0.000 0.244 359 K C 1.167 177.768 176.600 0.001 0.000 1.014 359 K CA -0.566 55.666 56.287 -0.092 0.000 0.917 359 K CB 0.291 32.748 32.500 -0.072 0.000 1.072 359 K HN 0.275 nan 8.250 nan 0.000 0.477 360 D N 1.015 121.480 120.400 0.108 0.000 2.133 360 D HA -0.213 4.424 4.640 -0.005 0.000 0.195 360 D C 1.713 178.083 176.300 0.118 0.000 0.997 360 D CA 1.693 55.805 54.000 0.187 0.000 0.840 360 D CB -0.343 40.525 40.800 0.113 0.000 0.947 360 D HN 0.633 nan 8.370 nan 0.000 0.452 361 A N 0.104 122.946 122.820 0.038 0.000 1.948 361 A HA -0.265 4.052 4.320 -0.005 0.000 0.220 361 A C 2.194 179.682 177.584 -0.159 0.000 1.177 361 A CA 1.660 53.694 52.037 -0.005 0.000 0.636 361 A CB -1.157 17.879 19.000 0.060 0.000 0.815 361 A HN 0.412 nan 8.150 nan 0.000 0.449 362 Y N -0.483 119.555 120.300 -0.438 0.000 2.128 362 Y HA -0.256 4.291 4.550 -0.005 0.000 0.284 362 Y C 1.912 177.523 175.900 -0.483 0.000 1.154 362 Y CA 2.213 59.929 58.100 -0.640 0.000 1.149 362 Y CB -0.469 37.400 38.460 -0.985 0.000 0.976 362 Y HN 0.272 nan 8.280 nan 0.000 0.505 363 F N 0.311 120.225 119.950 -0.060 0.000 2.186 363 F HA -0.152 4.372 4.527 -0.005 0.000 0.299 363 F C 2.338 178.061 175.800 -0.127 0.000 1.090 363 F CA 1.253 59.194 58.000 -0.097 0.000 1.307 363 F CB -0.578 38.431 39.000 0.015 0.000 1.019 363 F HN -0.034 nan 8.300 nan 0.000 0.489 364 R N -0.066 120.468 120.500 0.057 0.000 2.081 364 R HA -0.109 4.228 4.340 -0.005 0.000 0.235 364 R C 2.150 178.434 176.300 -0.026 0.000 1.131 364 R CA 0.868 56.984 56.100 0.026 0.000 0.960 364 R CB -1.239 29.088 30.300 0.044 0.000 0.856 364 R HN 0.276 nan 8.270 nan 0.000 0.436 365 L N 0.765 121.907 121.223 -0.136 0.000 2.046 365 L HA -0.092 4.245 4.340 -0.005 0.000 0.208 365 L C 2.436 179.285 176.870 -0.035 0.000 1.077 365 L CA 1.388 56.149 54.840 -0.132 0.000 0.747 365 L CB -0.819 40.981 42.059 -0.432 0.000 0.896 365 L HN 0.098 nan 8.230 nan 0.000 0.432 366 L N -1.015 120.084 121.223 -0.206 0.000 2.046 366 L HA -0.219 4.118 4.340 -0.005 0.000 0.208 366 L C 2.063 178.880 176.870 -0.089 0.000 1.077 366 L CA 1.198 55.935 54.840 -0.172 0.000 0.747 366 L CB -0.518 41.388 42.059 -0.255 0.000 0.896 366 L HN 0.250 nan 8.230 nan 0.000 0.432 367 D N -0.129 120.245 120.400 -0.044 0.000 2.269 367 D HA -0.086 4.551 4.640 -0.005 0.000 0.208 367 D C 2.378 178.656 176.300 -0.036 0.000 0.963 367 D CA 0.649 54.631 54.000 -0.031 0.000 0.864 367 D CB 0.031 40.830 40.800 -0.001 0.000 0.936 367 D HN 0.214 nan 8.370 nan 0.000 0.505 368 L N 0.232 121.451 121.223 -0.007 0.000 2.129 368 L HA -0.197 4.139 4.340 -0.005 0.000 0.212 368 L C 2.252 179.074 176.870 -0.079 0.000 1.087 368 L CA 1.073 55.917 54.840 0.007 0.000 0.757 368 L CB -0.141 41.986 42.059 0.112 0.000 0.896 368 L HN -0.053 nan 8.230 nan 0.000 0.434 369 K N -0.240 120.057 120.400 -0.172 0.000 2.168 369 K HA 0.034 4.351 4.320 -0.005 0.000 0.201 369 K C 2.139 178.632 176.600 -0.178 0.000 1.049 369 K CA 0.707 56.837 56.287 -0.261 0.000 0.974 369 K CB -0.140 32.057 32.500 -0.505 0.000 0.792 369 K HN 0.205 nan 8.250 nan 0.000 0.463 370 R N 0.683 121.096 120.500 -0.144 0.000 2.105 370 R HA -0.008 4.329 4.340 -0.005 0.000 0.239 370 R C 1.754 177.970 176.300 -0.139 0.000 1.135 370 R CA 1.058 57.089 56.100 -0.114 0.000 0.967 370 R CB -0.178 30.074 30.300 -0.080 0.000 0.861 370 R HN 0.075 nan 8.270 nan 0.000 0.442 371 L N 0.312 121.443 121.223 -0.153 0.000 2.769 371 L HA 0.182 4.519 4.340 -0.005 0.000 0.240 371 L C 0.352 177.020 176.870 -0.337 0.000 1.163 371 L CA -0.378 54.332 54.840 -0.216 0.000 0.962 371 L CB 0.100 42.085 42.059 -0.124 0.000 1.258 371 L HN 0.139 nan 8.230 nan 0.000 0.513 372 E N 1.131 121.155 120.200 -0.293 0.000 2.442 372 E HA -0.030 4.317 4.350 -0.005 0.000 0.262 372 E C -0.410 175.792 176.600 -0.663 0.000 1.004 372 E CA -0.035 56.155 56.400 -0.349 0.000 0.928 372 E CB 0.476 30.008 29.700 -0.281 0.000 0.937 372 E HN 0.211 nan 8.360 nan 0.000 0.446 373 H N 3.840 122.644 119.070 -0.444 0.000 2.552 373 H HA 0.245 4.798 4.556 -0.005 0.000 0.311 373 H C -0.691 174.335 175.328 -0.503 0.000 1.071 373 H CA -0.398 55.408 56.048 -0.404 0.000 1.307 373 H CB 0.634 30.287 29.762 -0.182 0.000 1.416 373 H HN 0.550 nan 8.280 nan 0.000 0.464 374 H N 0.286 119.342 119.070 -0.022 0.000 2.834 374 H HA 0.230 4.783 4.556 -0.006 0.000 0.369 374 H C 0.005 175.281 175.328 -0.086 0.000 1.174 374 H CA -1.016 54.949 56.048 -0.138 0.000 1.165 374 H CB 1.126 30.774 29.762 -0.189 0.000 1.820 374 H HN 0.707 nan 8.280 nan 0.000 0.558 375 H N 0.000 119.161 119.070 0.152 0.000 2.539 375 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 375 H CA 0.000 56.099 56.048 0.086 0.000 1.023 375 H CB 0.000 29.795 29.762 0.055 0.000 1.292 375 H HN 0.000 nan 8.280 nan 0.000 0.496