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 3pnk_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKLINDVQDV LDEQLAGLAK AHPSLTLHQD PVYVTRADAP VAGKVALLSG DATA SEQUENCE GGSGHEPMHC GYIGQGMLSG ACPGEIFTSP TPDKIFECAM QVDGGEGVLL DATA SEQUENCE IIKNYTGDIL NFETATELLH DSGVKVTTVV IDDDVAVKDS LYTAGRRGVA DATA SEQUENCE NTVLIEKLVG AAAERGDSLD ACAELGRKLN NQGHSIGIAL GACTVPAAGK DATA SEQUENCE PSFTLADNEM EFGVGIHGEP GIDRRPFSSL DQTVDEMFDT LLVNGSYHRT DATA SEQUENCE LRFWDYQQGS WQEEQQTKQP LQSGDRVIAL VNNLGATPLS ELYGVYNRLT DATA SEQUENCE TRCQQAGLTI ERNLIGAYCT SLDMTGFSIT LLKVDDETLA LWDAPVHTPA DATA SEQUENCE LNWG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.585 176.600 -0.025 0.000 0.988 2 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 3 K N 1.743 122.126 120.400 -0.027 0.000 2.426 3 K HA 0.471 4.792 4.320 0.003 0.000 0.251 3 K C -0.644 175.939 176.600 -0.029 0.000 0.941 3 K CA -0.717 55.551 56.287 -0.032 0.000 0.808 3 K CB 1.748 34.223 32.500 -0.041 0.000 1.265 3 K HN 0.225 nan 8.250 nan 0.000 0.432 4 L N 5.816 127.021 121.223 -0.029 0.000 2.384 4 L HA 0.321 4.663 4.340 0.003 0.000 0.258 4 L C -0.336 176.515 176.870 -0.030 0.000 1.266 4 L CA -0.014 54.810 54.840 -0.027 0.000 1.162 4 L CB -0.781 41.263 42.059 -0.024 0.000 1.375 4 L HN 0.481 nan 8.230 nan 0.000 0.420 5 I N -2.380 118.172 120.570 -0.030 0.000 3.279 5 I HA 0.579 4.750 4.170 0.003 0.000 0.315 5 I C -0.573 175.528 176.117 -0.027 0.000 1.187 5 I CA -1.019 60.262 61.300 -0.032 0.000 0.953 5 I CB 1.918 39.895 38.000 -0.039 0.000 1.279 5 I HN 0.044 nan 8.210 nan 0.000 0.465 6 N N 0.563 119.247 118.700 -0.026 0.000 2.104 6 N HA 0.221 4.963 4.740 0.003 0.000 0.225 6 N C -0.908 174.588 175.510 -0.023 0.000 1.309 6 N CA -0.380 52.657 53.050 -0.023 0.000 0.944 6 N CB -0.205 38.270 38.487 -0.021 0.000 1.225 6 N HN 0.628 nan 8.380 nan 0.000 0.350 7 D N 1.089 121.476 120.400 -0.021 0.000 2.455 7 D HA 0.022 4.664 4.640 0.003 0.000 0.241 7 D C 1.485 177.770 176.300 -0.025 0.000 1.138 7 D CA 0.018 54.005 54.000 -0.021 0.000 0.877 7 D CB 1.053 41.842 40.800 -0.018 0.000 1.187 7 D HN 0.075 nan 8.370 nan 0.000 0.451 8 V N 2.622 122.520 119.914 -0.026 0.000 2.469 8 V HA -0.297 3.824 4.120 0.003 0.000 0.251 8 V C 1.984 178.059 176.094 -0.031 0.000 1.064 8 V CA 1.647 63.928 62.300 -0.031 0.000 1.066 8 V CB -0.663 31.142 31.823 -0.030 0.000 0.667 8 V HN 0.457 nan 8.190 nan 0.000 0.461 9 Q N 0.297 120.082 119.800 -0.024 0.000 2.364 9 Q HA -0.120 4.222 4.340 0.003 0.000 0.207 9 Q C 1.316 177.303 176.000 -0.023 0.000 0.970 9 Q CA 1.347 57.137 55.803 -0.022 0.000 0.888 9 Q CB -0.272 28.456 28.738 -0.017 0.000 0.951 9 Q HN 0.613 nan 8.270 nan 0.000 0.469 10 D N -1.082 119.303 120.400 -0.025 0.000 2.398 10 D HA 0.002 4.643 4.640 0.003 0.000 0.210 10 D C 1.606 177.889 176.300 -0.028 0.000 1.094 10 D CA 0.258 54.244 54.000 -0.024 0.000 0.839 10 D CB 0.381 41.168 40.800 -0.022 0.000 0.963 10 D HN 0.199 nan 8.370 nan 0.000 0.506 11 V N -0.257 119.636 119.914 -0.035 0.000 2.255 11 V HA -0.247 3.874 4.120 0.003 0.000 0.247 11 V C 1.878 177.948 176.094 -0.039 0.000 1.051 11 V CA 1.382 63.657 62.300 -0.041 0.000 1.018 11 V CB -0.518 31.272 31.823 -0.056 0.000 0.641 11 V HN 0.036 nan 8.190 nan 0.000 0.445 12 L N 1.088 122.288 121.223 -0.038 0.000 2.093 12 L HA -0.041 4.300 4.340 0.003 0.000 0.208 12 L C 2.477 179.335 176.870 -0.020 0.000 1.085 12 L CA 2.070 56.892 54.840 -0.030 0.000 0.755 12 L CB -1.518 40.526 42.059 -0.026 0.000 0.904 12 L HN 0.449 nan 8.230 nan 0.000 0.435 13 D N -0.304 120.084 120.400 -0.020 0.000 2.123 13 D HA -0.213 4.428 4.640 0.003 0.000 0.196 13 D C 1.941 178.229 176.300 -0.019 0.000 0.992 13 D CA 1.330 55.319 54.000 -0.018 0.000 0.833 13 D CB 0.126 40.915 40.800 -0.018 0.000 0.954 13 D HN 0.482 nan 8.370 nan 0.000 0.455 14 E N 0.442 120.629 120.200 -0.021 0.000 2.112 14 E HA -0.097 4.255 4.350 0.003 0.000 0.190 14 E C 2.249 178.836 176.600 -0.020 0.000 0.979 14 E CA 0.456 56.843 56.400 -0.022 0.000 0.814 14 E CB 0.040 29.726 29.700 -0.024 0.000 0.762 14 E HN 0.327 nan 8.360 nan 0.000 0.460 15 Q N 0.382 120.170 119.800 -0.020 0.000 2.119 15 Q HA -0.082 4.260 4.340 0.003 0.000 0.201 15 Q C 2.262 178.259 176.000 -0.006 0.000 0.972 15 Q CA 0.880 56.673 55.803 -0.016 0.000 0.847 15 Q CB 0.028 28.753 28.738 -0.022 0.000 0.903 15 Q HN 0.283 nan 8.270 nan 0.000 0.433 16 L N 0.146 121.366 121.223 -0.005 0.000 2.093 16 L HA -0.128 4.213 4.340 0.003 0.000 0.208 16 L C 2.497 179.365 176.870 -0.003 0.000 1.085 16 L CA 0.692 55.533 54.840 0.003 0.000 0.755 16 L CB -0.563 41.498 42.059 0.003 0.000 0.904 16 L HN 0.216 nan 8.230 nan 0.000 0.435 17 A N 0.543 123.355 122.820 -0.013 0.000 1.883 17 A HA -0.179 4.143 4.320 0.003 0.000 0.217 17 A C 2.406 179.978 177.584 -0.019 0.000 1.186 17 A CA 1.937 53.962 52.037 -0.020 0.000 0.624 17 A CB -1.341 17.645 19.000 -0.023 0.000 0.822 17 A HN 0.436 nan 8.150 nan 0.000 0.444 18 G N -0.402 108.388 108.800 -0.017 0.000 2.418 18 G HA2 -0.163 3.799 3.960 0.003 0.000 0.217 18 G HA3 -0.163 3.799 3.960 0.003 0.000 0.217 18 G C 1.514 176.406 174.900 -0.012 0.000 1.158 18 G CA 1.198 46.285 45.100 -0.022 0.000 0.771 18 G HN 0.479 nan 8.290 nan 0.000 0.545 19 L N 1.265 122.504 121.223 0.026 0.000 2.012 19 L HA 0.033 4.374 4.340 0.003 0.000 0.210 19 L C 3.114 180.045 176.870 0.102 0.000 1.073 19 L CA 2.386 57.287 54.840 0.101 0.000 0.748 19 L CB -0.570 41.541 42.059 0.086 0.000 0.891 19 L HN 0.237 nan 8.230 nan 0.000 0.431 20 A N -0.911 121.932 122.820 0.037 0.000 1.898 20 A HA -0.206 4.115 4.320 0.003 0.000 0.216 20 A C 2.299 179.877 177.584 -0.010 0.000 1.181 20 A CA 1.863 53.909 52.037 0.015 0.000 0.620 20 A CB -0.473 18.516 19.000 -0.018 0.000 0.819 20 A HN 0.508 nan 8.150 nan 0.000 0.442 21 K N -0.311 120.068 120.400 -0.034 0.000 2.155 21 K HA 0.065 4.387 4.320 0.003 0.000 0.203 21 K C 2.145 178.687 176.600 -0.097 0.000 1.052 21 K CA 0.921 57.175 56.287 -0.055 0.000 0.948 21 K CB -0.210 32.258 32.500 -0.053 0.000 0.728 21 K HN 0.428 nan 8.250 nan 0.000 0.448 22 A N 0.909 123.635 122.820 -0.157 0.000 1.970 22 A HA -0.064 4.257 4.320 0.003 0.000 0.216 22 A C 0.452 177.747 177.584 -0.482 0.000 1.170 22 A CA 0.840 52.662 52.037 -0.358 0.000 0.645 22 A CB -0.066 18.625 19.000 -0.515 0.000 0.816 22 A HN 0.214 nan 8.150 nan 0.000 0.447 23 H N -1.135 117.922 119.070 -0.022 0.000 2.791 23 H HA 0.256 4.814 4.556 0.002 0.000 0.272 23 H C -2.220 173.096 175.328 -0.021 0.000 1.188 23 H CA -1.783 54.253 56.048 -0.019 0.000 1.436 23 H CB 0.974 30.726 29.762 -0.017 0.000 1.467 23 H HN 0.194 nan 8.280 nan 0.000 0.500 24 P HA -0.142 nan 4.420 nan 0.000 0.222 24 P C 1.621 178.940 177.300 0.033 0.000 1.147 24 P CA 1.001 64.117 63.100 0.027 0.000 0.790 24 P CB 0.333 32.037 31.700 0.006 0.000 0.780 25 S N -1.652 114.080 115.700 0.054 0.000 2.555 25 S HA 0.002 4.474 4.470 0.003 0.000 0.230 25 S C 0.703 175.324 174.600 0.035 0.000 0.978 25 S CA 0.300 58.522 58.200 0.036 0.000 0.934 25 S CB -1.001 62.219 63.200 0.033 0.000 0.766 25 S HN 0.038 nan 8.310 nan 0.000 0.533 26 L N 1.126 122.377 121.223 0.046 0.000 2.334 26 L HA 0.537 4.879 4.340 0.003 0.000 0.272 26 L C -0.412 176.462 176.870 0.006 0.000 1.020 26 L CA -0.656 54.206 54.840 0.036 0.000 0.812 26 L CB 1.832 43.916 42.059 0.042 0.000 1.264 26 L HN -0.052 nan 8.230 nan 0.000 0.439 27 T N 2.862 117.410 114.554 -0.011 0.000 2.786 27 T HA 0.402 4.754 4.350 0.003 0.000 0.283 27 T C -0.591 174.005 174.700 -0.174 0.000 0.992 27 T CA -0.355 61.660 62.100 -0.141 0.000 0.954 27 T CB 1.467 70.191 68.868 -0.240 0.000 0.934 27 T HN 0.269 nan 8.240 nan 0.000 0.440 28 L N 5.793 126.898 121.223 -0.196 0.000 2.260 28 L HA 0.364 4.706 4.340 0.003 0.000 0.289 28 L C -0.131 176.551 176.870 -0.313 0.000 1.057 28 L CA -0.051 54.693 54.840 -0.161 0.000 0.811 28 L CB -0.039 41.965 42.059 -0.092 0.000 1.184 28 L HN 0.629 nan 8.230 nan 0.000 0.429 29 H N 4.270 123.146 119.070 -0.324 0.000 2.483 29 H HA 0.426 4.983 4.556 0.003 0.000 0.338 29 H C -0.827 174.268 175.328 -0.389 0.000 1.152 29 H CA -0.586 55.187 56.048 -0.460 0.000 1.264 29 H CB 1.476 30.653 29.762 -0.974 0.000 1.510 29 H HN 0.630 nan 8.280 nan 0.000 0.530 30 Q N 0.531 120.247 119.800 -0.140 0.000 2.387 30 Q HA 0.158 4.500 4.340 0.003 0.000 0.273 30 Q C -0.875 175.104 176.000 -0.035 0.000 1.089 30 Q CA -0.914 54.839 55.803 -0.084 0.000 0.824 30 Q CB 2.242 30.946 28.738 -0.057 0.000 1.367 30 Q HN 0.683 nan 8.270 nan 0.000 0.443 31 D N 1.385 121.783 120.400 -0.003 0.000 2.990 31 D HA -0.100 4.542 4.640 0.003 0.000 0.245 31 D C -2.361 173.982 176.300 0.070 0.000 1.120 31 D CA 0.029 54.046 54.000 0.028 0.000 0.838 31 D CB -0.133 40.678 40.800 0.018 0.000 1.000 31 D HN 0.316 nan 8.370 nan 0.000 0.420 32 P HA 0.383 nan 4.420 nan 0.000 0.281 32 P C -0.396 176.955 177.300 0.085 0.000 1.264 32 P CA -0.767 62.400 63.100 0.112 0.000 0.824 32 P CB 0.978 32.769 31.700 0.152 0.000 1.092 33 V N 2.586 122.537 119.914 0.060 0.000 2.470 33 V HA 0.202 4.324 4.120 0.003 0.000 0.276 33 V C -0.039 176.122 176.094 0.113 0.000 1.040 33 V CA 0.469 62.772 62.300 0.005 0.000 1.008 33 V CB -1.279 30.552 31.823 0.013 0.000 0.990 33 V HN 0.646 nan 8.190 nan 0.000 0.477 34 Y N 2.778 123.131 120.300 0.089 0.000 2.689 34 Y HA 0.869 5.420 4.550 0.002 0.000 0.333 34 Y C -1.038 174.954 175.900 0.152 0.000 1.190 34 Y CA -1.584 56.566 58.100 0.083 0.000 1.063 34 Y CB 1.609 40.086 38.460 0.029 0.000 1.294 34 Y HN 0.157 nan 8.280 nan 0.000 0.466 35 V N 1.655 121.770 119.914 0.334 0.000 2.604 35 V HA 0.769 4.890 4.120 0.003 0.000 0.305 35 V C -0.360 175.918 176.094 0.306 0.000 1.043 35 V CA -0.030 62.422 62.300 0.252 0.000 0.888 35 V CB 1.660 33.571 31.823 0.146 0.000 0.995 35 V HN 1.100 nan 8.190 nan 0.000 0.429 36 T N 1.547 116.287 114.554 0.309 0.000 2.887 36 T HA 0.630 4.981 4.350 0.003 0.000 0.292 36 T C -0.284 174.509 174.700 0.155 0.000 1.087 36 T CA -1.060 61.185 62.100 0.243 0.000 1.009 36 T CB 1.479 70.532 68.868 0.309 0.000 1.203 36 T HN 0.502 nan 8.240 nan 0.000 0.518 37 R N 0.531 121.097 120.500 0.111 0.000 2.583 37 R HA 0.344 4.686 4.340 0.003 0.000 0.274 37 R C 1.713 178.062 176.300 0.080 0.000 0.998 37 R CA 0.283 56.427 56.100 0.074 0.000 1.081 37 R CB 0.154 30.487 30.300 0.055 0.000 0.940 37 R HN 0.860 nan 8.270 nan 0.000 0.413 38 A N 3.019 125.869 122.820 0.050 0.000 2.024 38 A HA -0.196 4.126 4.320 0.003 0.000 0.220 38 A C 1.259 178.867 177.584 0.039 0.000 1.164 38 A CA 1.901 53.959 52.037 0.034 0.000 0.643 38 A CB -0.252 18.757 19.000 0.014 0.000 0.806 38 A HN 0.889 nan 8.150 nan 0.000 0.451 39 D N -0.570 119.853 120.400 0.038 0.000 2.363 39 D HA 0.365 5.006 4.640 0.003 0.000 0.214 39 D C 0.612 176.936 176.300 0.039 0.000 1.093 39 D CA 0.464 54.483 54.000 0.032 0.000 0.837 39 D CB -0.484 40.327 40.800 0.019 0.000 0.948 39 D HN 0.343 nan 8.370 nan 0.000 0.507 40 A N 2.279 125.134 122.820 0.058 0.000 2.462 40 A HA 0.401 4.723 4.320 0.003 0.000 0.243 40 A C -2.083 175.536 177.584 0.057 0.000 1.076 40 A CA -0.852 51.218 52.037 0.055 0.000 0.773 40 A CB -0.104 18.940 19.000 0.073 0.000 1.010 40 A HN 0.106 nan 8.150 nan 0.000 0.493 41 P HA 0.284 nan 4.420 nan 0.000 0.279 41 P C -0.760 176.544 177.300 0.007 0.000 1.239 41 P CA -0.204 62.901 63.100 0.008 0.000 0.789 41 P CB 1.029 32.723 31.700 -0.010 0.000 0.933 42 V N 3.077 122.993 119.914 0.003 0.000 2.408 42 V HA 0.322 4.443 4.120 0.003 0.000 0.267 42 V C 1.018 177.108 176.094 -0.006 0.000 1.047 42 V CA -0.612 61.689 62.300 0.001 0.000 0.937 42 V CB 0.246 32.071 31.823 0.003 0.000 0.999 42 V HN 0.736 nan 8.190 nan 0.000 0.472 43 A N 4.197 127.014 122.820 -0.006 0.000 2.477 43 A HA 0.546 4.867 4.320 0.003 0.000 0.246 43 A C 1.478 179.056 177.584 -0.010 0.000 1.078 43 A CA 0.560 52.591 52.037 -0.010 0.000 0.770 43 A CB -0.139 18.856 19.000 -0.008 0.000 1.011 43 A HN 2.099 nan 8.150 nan 0.000 0.494 44 G N 1.173 109.964 108.800 -0.014 0.000 2.159 44 G HA2 -0.215 3.747 3.960 0.003 0.000 0.256 44 G HA3 -0.215 3.747 3.960 0.003 0.000 0.256 44 G C 0.077 174.970 174.900 -0.013 0.000 0.977 44 G CA 0.876 45.968 45.100 -0.013 0.000 0.652 44 G HN 0.889 nan 8.290 nan 0.000 0.531 45 K N -0.477 119.914 120.400 -0.015 0.000 2.426 45 K HA 0.628 4.950 4.320 0.003 0.000 0.251 45 K C 0.232 176.819 176.600 -0.022 0.000 0.941 45 K CA -1.014 55.265 56.287 -0.015 0.000 0.808 45 K CB 2.879 35.374 32.500 -0.009 0.000 1.265 45 K HN 0.044 nan 8.250 nan 0.000 0.432 46 V N 2.338 122.239 119.914 -0.022 0.000 2.540 46 V HA 0.069 4.191 4.120 0.003 0.000 0.297 46 V C 0.209 176.289 176.094 -0.023 0.000 1.024 46 V CA -0.016 62.267 62.300 -0.028 0.000 1.105 46 V CB 0.598 32.408 31.823 -0.022 0.000 0.938 46 V HN 0.857 nan 8.190 nan 0.000 0.482 47 A N 7.018 129.820 122.820 -0.030 0.000 2.309 47 A HA 0.741 5.063 4.320 0.003 0.000 0.298 47 A C -0.487 177.087 177.584 -0.016 0.000 1.165 47 A CA -0.541 51.481 52.037 -0.024 0.000 0.821 47 A CB 0.354 19.332 19.000 -0.037 0.000 1.102 47 A HN 0.797 nan 8.150 nan 0.000 0.500 48 L N 2.756 123.977 121.223 -0.004 0.000 2.307 48 L HA 0.633 4.974 4.340 0.003 0.000 0.284 48 L C -0.491 176.390 176.870 0.017 0.000 1.023 48 L CA -0.372 54.472 54.840 0.007 0.000 0.810 48 L CB 1.394 43.460 42.059 0.011 0.000 1.231 48 L HN 0.713 nan 8.230 nan 0.000 0.423 49 L N 2.171 123.408 121.223 0.023 0.000 2.408 49 L HA 0.700 5.042 4.340 0.003 0.000 0.268 49 L C -0.633 176.262 176.870 0.042 0.000 0.986 49 L CA 0.174 55.037 54.840 0.039 0.000 0.820 49 L CB 2.281 44.361 42.059 0.035 0.000 1.303 49 L HN 0.696 nan 8.230 nan 0.000 0.411 50 S N 1.651 117.361 115.700 0.015 0.000 2.903 50 S HA 1.031 5.503 4.470 0.003 0.000 0.314 50 S C -0.766 173.774 174.600 -0.100 0.000 1.177 50 S CA -0.024 58.100 58.200 -0.127 0.000 0.859 50 S CB 1.967 64.972 63.200 -0.326 0.000 1.265 50 S HN 1.143 nan 8.310 nan 0.000 0.584 51 G N -1.127 107.440 108.800 -0.388 0.000 2.325 51 G HA2 0.547 4.508 3.960 0.003 0.000 0.297 51 G HA3 0.547 4.508 3.960 0.003 0.000 0.297 51 G C -0.476 174.546 174.900 0.204 0.000 1.448 51 G CA 0.271 45.385 45.100 0.024 0.000 0.838 51 G HN 1.537 nan 8.290 nan 0.000 0.579 52 G N -1.739 107.291 108.800 0.383 0.000 2.317 52 G HA2 0.697 4.659 3.960 0.003 0.000 0.293 52 G HA3 0.697 4.659 3.960 0.003 0.000 0.293 52 G C 0.220 175.349 174.900 0.383 0.000 1.287 52 G CA 0.377 45.748 45.100 0.451 0.000 0.850 52 G HN 1.866 nan 8.290 nan 0.000 0.515 53 G N -0.201 108.843 108.800 0.406 0.000 2.614 53 G HA2 0.467 4.429 3.960 0.003 0.000 0.239 53 G HA3 0.467 4.429 3.960 0.003 0.000 0.239 53 G C 0.553 175.533 174.900 0.134 0.000 1.240 53 G CA 0.824 46.089 45.100 0.276 0.000 0.842 53 G HN 1.004 nan 8.290 nan 0.000 0.584 54 S N -0.916 114.798 115.700 0.023 0.000 2.600 54 S HA 0.511 4.983 4.470 0.003 0.000 0.265 54 S C 1.347 175.783 174.600 -0.274 0.000 1.325 54 S CA 0.798 58.951 58.200 -0.079 0.000 1.002 54 S CB 1.203 64.364 63.200 -0.066 0.000 0.921 54 S HN 1.944 nan 8.310 nan 0.000 0.554 55 G N 0.513 109.155 108.800 -0.264 0.000 2.184 55 G HA2 -0.153 3.809 3.960 0.003 0.000 0.206 55 G HA3 -0.153 3.809 3.960 0.003 0.000 0.206 55 G C 0.116 174.940 174.900 -0.126 0.000 0.995 55 G CA -0.186 44.755 45.100 -0.264 0.000 0.651 55 G HN 0.735 nan 8.290 nan 0.000 0.511 56 H N 0.567 119.714 119.070 0.129 0.000 2.592 56 H HA 0.312 4.869 4.556 0.003 0.000 0.279 56 H C 0.676 176.021 175.328 0.029 0.000 1.089 56 H CA 0.072 56.162 56.048 0.069 0.000 1.150 56 H CB 0.409 30.183 29.762 0.019 0.000 1.575 56 H HN 0.493 nan 8.280 nan 0.000 0.547 57 E N 2.860 123.104 120.200 0.072 0.000 2.502 57 E HA -0.041 4.310 4.350 0.003 0.000 0.261 57 E C -1.325 175.273 176.600 -0.002 0.000 0.974 57 E CA -0.844 55.564 56.400 0.012 0.000 0.936 57 E CB 0.715 30.406 29.700 -0.015 0.000 0.926 57 E HN 0.207 nan 8.360 nan 0.000 0.459 58 P HA -0.118 nan 4.420 nan 0.000 0.237 58 P C 0.070 177.232 177.300 -0.231 0.000 1.178 58 P CA 0.692 63.670 63.100 -0.203 0.000 0.766 58 P CB 0.342 31.822 31.700 -0.367 0.000 0.876 59 M N 0.710 120.311 119.600 0.001 0.000 2.184 59 M HA 0.053 4.534 4.480 0.003 0.000 0.351 59 M C 0.942 177.258 176.300 0.027 0.000 1.395 59 M CA 0.164 55.494 55.300 0.050 0.000 1.117 59 M CB 0.387 32.994 32.600 0.012 0.000 1.708 59 M HN -0.016 nan 8.290 nan 0.000 0.468 60 H N 2.580 121.770 119.070 0.199 0.000 2.729 60 H HA 0.061 4.619 4.556 0.003 0.000 0.263 60 H C 1.753 177.151 175.328 0.117 0.000 0.961 60 H CA 0.508 56.700 56.048 0.240 0.000 1.217 60 H CB 0.376 30.278 29.762 0.234 0.000 1.447 60 H HN 0.802 nan 8.280 nan 0.000 0.496 61 C N 0.911 120.302 119.300 0.151 0.000 2.410 61 C HA -0.075 4.386 4.460 0.003 0.000 0.281 61 C C 2.786 177.720 174.990 -0.093 0.000 1.318 61 C CA 1.276 60.325 59.018 0.053 0.000 1.776 61 C CB -1.355 26.411 27.740 0.044 0.000 1.942 61 C HN 0.639 nan 8.230 nan 0.000 0.508 62 G N -1.892 106.747 108.800 -0.269 0.000 2.776 62 G HA2 -0.087 3.875 3.960 0.003 0.000 0.209 62 G HA3 -0.087 3.875 3.960 0.003 0.000 0.209 62 G C 0.806 175.397 174.900 -0.515 0.000 1.145 62 G CA 0.299 45.123 45.100 -0.461 0.000 0.791 62 G HN 0.707 nan 8.290 nan 0.000 0.530 63 Y N -0.176 120.132 120.300 0.014 0.000 2.681 63 Y HA 0.449 5.000 4.550 0.002 0.000 0.267 63 Y C 0.572 176.471 175.900 -0.003 0.000 1.166 63 Y CA -0.914 57.188 58.100 0.003 0.000 1.209 63 Y CB 0.539 39.025 38.460 0.044 0.000 1.161 63 Y HN -0.017 nan 8.280 nan 0.000 0.534 64 I N 1.200 121.819 120.570 0.081 0.000 2.325 64 I HA 0.575 4.746 4.170 0.003 0.000 0.291 64 I C 0.634 176.763 176.117 0.021 0.000 1.019 64 I CA 0.148 61.484 61.300 0.060 0.000 1.302 64 I CB 0.840 38.874 38.000 0.056 0.000 1.401 64 I HN 0.295 nan 8.210 nan 0.000 0.485 65 G N 4.756 113.571 108.800 0.025 0.000 2.336 65 G HA2 0.027 3.989 3.960 0.003 0.000 0.300 65 G HA3 0.027 3.989 3.960 0.003 0.000 0.300 65 G C -1.414 173.491 174.900 0.009 0.000 1.375 65 G CA -0.901 44.209 45.100 0.016 0.000 0.885 65 G HN 0.560 nan 8.290 nan 0.000 0.599 66 Q N -0.060 119.757 119.800 0.028 0.000 2.269 66 Q HA 0.373 4.715 4.340 0.003 0.000 0.300 66 Q C 1.409 177.384 176.000 -0.042 0.000 1.070 66 Q CA 1.953 57.771 55.803 0.024 0.000 0.957 66 Q CB -0.017 28.777 28.738 0.093 0.000 1.131 66 Q HN 2.489 nan 8.270 nan 0.000 0.377 67 G N 2.845 111.612 108.800 -0.055 0.000 2.176 67 G HA2 -0.293 3.668 3.960 0.003 0.000 0.253 67 G HA3 -0.293 3.668 3.960 0.003 0.000 0.253 67 G C -0.123 174.708 174.900 -0.116 0.000 0.979 67 G CA 0.520 45.556 45.100 -0.106 0.000 0.641 67 G HN 0.650 nan 8.290 nan 0.000 0.530 68 M N -1.333 118.224 119.600 -0.072 0.000 2.171 68 M HA 0.637 5.118 4.480 0.003 0.000 0.428 68 M C -0.342 175.961 176.300 0.005 0.000 2.095 68 M CA -0.579 54.694 55.300 -0.046 0.000 1.282 68 M CB 0.390 32.960 32.600 -0.050 0.000 3.146 68 M HN -0.008 nan 8.290 nan 0.000 0.859 69 L N 1.328 122.581 121.223 0.050 0.000 2.416 69 L HA 0.176 4.517 4.340 0.003 0.000 0.272 69 L C 0.879 177.780 176.870 0.051 0.000 1.161 69 L CA -0.293 54.586 54.840 0.066 0.000 0.845 69 L CB 0.974 43.105 42.059 0.119 0.000 1.119 69 L HN 0.685 nan 8.230 nan 0.000 0.464 70 S N 1.157 116.881 115.700 0.040 0.000 2.414 70 S HA 0.114 4.585 4.470 0.003 0.000 0.227 70 S C 0.611 175.246 174.600 0.059 0.000 1.022 70 S CA 0.791 59.013 58.200 0.037 0.000 0.958 70 S CB 0.226 63.435 63.200 0.015 0.000 0.797 70 S HN 0.913 nan 8.310 nan 0.000 0.493 71 G N -0.591 108.249 108.800 0.066 0.000 2.576 71 G HA2 0.642 4.604 3.960 0.003 0.000 0.290 71 G HA3 0.642 4.604 3.960 0.003 0.000 0.290 71 G C -2.075 172.885 174.900 0.102 0.000 1.442 71 G CA -0.075 45.082 45.100 0.096 0.000 0.792 71 G HN 0.396 nan 8.290 nan 0.000 0.491 72 A N -1.039 121.864 122.820 0.138 0.000 2.549 72 A HA 0.656 4.977 4.320 0.003 0.000 0.297 72 A C -0.834 176.848 177.584 0.163 0.000 1.061 72 A CA -0.486 51.634 52.037 0.138 0.000 0.690 72 A CB 1.259 20.369 19.000 0.183 0.000 1.287 72 A HN 1.460 nan 8.150 nan 0.000 0.402 73 C N 3.729 123.111 119.300 0.138 0.000 2.258 73 C HA 0.619 5.081 4.460 0.003 0.000 0.321 73 C C -2.370 172.713 174.990 0.155 0.000 1.168 73 C CA -1.177 57.923 59.018 0.136 0.000 1.531 73 C CB 0.210 27.973 27.740 0.038 0.000 2.095 73 C HN 0.641 nan 8.230 nan 0.000 0.449 74 P HA 0.360 nan 4.420 nan 0.000 0.279 74 P C 0.151 177.522 177.300 0.118 0.000 1.239 74 P CA 0.691 63.882 63.100 0.152 0.000 0.789 74 P CB 1.375 33.148 31.700 0.121 0.000 0.933 75 G N 2.013 110.887 108.800 0.123 0.000 2.702 75 G HA2 0.293 4.255 3.960 0.003 0.000 0.254 75 G HA3 0.293 4.255 3.960 0.003 0.000 0.254 75 G C -0.257 174.679 174.900 0.061 0.000 1.380 75 G CA -0.486 44.668 45.100 0.089 0.000 1.042 75 G HN 0.396 nan 8.290 nan 0.000 0.557 76 E N -0.314 119.913 120.200 0.045 0.000 2.410 76 E HA 0.058 4.409 4.350 0.003 0.000 0.255 76 E C 0.591 177.191 176.600 -0.000 0.000 1.194 76 E CA -0.354 56.053 56.400 0.012 0.000 0.955 76 E CB 0.750 30.456 29.700 0.010 0.000 0.988 76 E HN 0.125 nan 8.360 nan 0.000 0.461 77 I N 2.089 122.614 120.570 -0.076 0.000 2.919 77 I HA -0.241 3.931 4.170 0.003 0.000 0.299 77 I C 0.608 176.700 176.117 -0.041 0.000 1.221 77 I CA 0.698 61.878 61.300 -0.199 0.000 1.424 77 I CB -1.121 36.679 38.000 -0.335 0.000 1.358 77 I HN 0.498 nan 8.210 nan 0.000 0.551 78 F N 2.865 122.808 119.950 -0.011 0.000 3.100 78 F HA -0.260 4.269 4.527 0.002 0.000 0.284 78 F C 0.761 176.626 175.800 0.109 0.000 0.875 78 F CA 0.599 58.696 58.000 0.162 0.000 1.039 78 F CB -2.707 36.416 39.000 0.204 0.000 1.111 78 F HN 0.458 nan 8.300 nan 0.000 0.575 79 T N -1.320 113.373 114.554 0.231 0.000 2.861 79 T HA 0.466 4.817 4.350 0.003 0.000 0.287 79 T C 0.064 174.853 174.700 0.148 0.000 1.003 79 T CA -0.356 61.822 62.100 0.131 0.000 0.977 79 T CB 2.414 71.331 68.868 0.080 0.000 0.996 79 T HN 0.198 nan 8.240 nan 0.000 0.448 80 S N 3.610 119.390 115.700 0.132 0.000 2.563 80 S HA 0.221 4.693 4.470 0.003 0.000 0.284 80 S C -2.085 172.577 174.600 0.104 0.000 1.331 80 S CA -0.984 57.316 58.200 0.166 0.000 1.047 80 S CB -0.020 63.281 63.200 0.168 0.000 0.859 80 S HN 0.468 nan 8.310 nan 0.000 0.514 81 P HA 0.169 nan 4.420 nan 0.000 0.272 81 P C -0.275 176.988 177.300 -0.061 0.000 1.230 81 P CA -0.348 62.755 63.100 0.006 0.000 0.788 81 P CB 0.135 31.821 31.700 -0.024 0.000 0.949 82 T N -1.220 113.304 114.554 -0.049 0.000 2.882 82 T HA 0.237 4.588 4.350 0.003 0.000 0.287 82 T C -1.821 172.817 174.700 -0.104 0.000 1.014 82 T CA -1.730 60.335 62.100 -0.058 0.000 1.049 82 T CB -0.140 68.712 68.868 -0.027 0.000 1.001 82 T HN 0.186 nan 8.240 nan 0.000 0.525 83 P HA -0.141 nan 4.420 nan 0.000 0.218 83 P C 1.408 178.673 177.300 -0.059 0.000 1.148 83 P CA 1.133 64.172 63.100 -0.102 0.000 0.822 83 P CB -0.039 31.621 31.700 -0.066 0.000 0.784 84 D N 0.485 120.857 120.400 -0.046 0.000 2.123 84 D HA -0.208 4.434 4.640 0.003 0.000 0.196 84 D C 1.451 177.767 176.300 0.026 0.000 0.992 84 D CA 1.520 55.513 54.000 -0.012 0.000 0.833 84 D CB -0.798 39.991 40.800 -0.019 0.000 0.954 84 D HN 0.187 nan 8.370 nan 0.000 0.455 85 K N 0.225 120.624 120.400 -0.002 0.000 2.057 85 K HA -0.021 4.301 4.320 0.003 0.000 0.207 85 K C 2.562 179.075 176.600 -0.144 0.000 1.049 85 K CA 1.051 57.343 56.287 0.007 0.000 0.931 85 K CB -0.047 32.473 32.500 0.033 0.000 0.714 85 K HN 0.270 nan 8.250 nan 0.000 0.440 86 I N 0.239 120.706 120.570 -0.173 0.000 2.202 86 I HA -0.245 3.926 4.170 0.003 0.000 0.242 86 I C 2.315 178.322 176.117 -0.183 0.000 1.091 86 I CA 1.066 62.217 61.300 -0.247 0.000 1.368 86 I CB -0.338 37.413 38.000 -0.415 0.000 1.058 86 I HN 0.025 nan 8.210 nan 0.000 0.410 87 F N 2.261 122.078 119.950 -0.222 0.000 2.065 87 F HA -0.270 4.259 4.527 0.003 0.000 0.298 87 F C 2.653 178.318 175.800 -0.224 0.000 1.112 87 F CA 1.851 59.742 58.000 -0.182 0.000 1.212 87 F CB -0.129 38.792 39.000 -0.132 0.000 0.975 87 F HN 0.004 nan 8.300 nan 0.000 0.476 88 E N -0.375 119.809 120.200 -0.026 0.000 2.077 88 E HA -0.262 4.090 4.350 0.003 0.000 0.193 88 E C 2.480 178.673 176.600 -0.679 0.000 0.989 88 E CA 1.360 57.644 56.400 -0.194 0.000 0.800 88 E CB -1.335 28.369 29.700 0.007 0.000 0.746 88 E HN 0.558 nan 8.360 nan 0.000 0.452 89 C N 1.087 119.747 119.300 -1.066 0.000 2.413 89 C HA -0.108 4.353 4.460 0.003 0.000 0.276 89 C C 2.950 177.631 174.990 -0.514 0.000 1.236 89 C CA 1.351 59.704 59.018 -1.109 0.000 1.735 89 C CB -1.009 26.258 27.740 -0.788 0.000 2.031 89 C HN 0.491 nan 8.230 nan 0.000 0.474 90 A N -0.090 122.487 122.820 -0.404 0.000 1.933 90 A HA -0.114 4.208 4.320 0.003 0.000 0.218 90 A C 2.240 179.628 177.584 -0.326 0.000 1.175 90 A CA 1.918 53.770 52.037 -0.309 0.000 0.628 90 A CB -0.551 18.272 19.000 -0.296 0.000 0.814 90 A HN 0.589 nan 8.150 nan 0.000 0.444 91 M N -1.085 118.261 119.600 -0.423 0.000 2.159 91 M HA -0.156 4.326 4.480 0.003 0.000 0.263 91 M C 2.273 178.447 176.300 -0.210 0.000 1.063 91 M CA 1.836 56.931 55.300 -0.342 0.000 1.110 91 M CB -1.115 31.265 32.600 -0.366 0.000 1.374 91 M HN 0.571 nan 8.290 nan 0.000 0.411 92 Q N 0.657 120.325 119.800 -0.219 0.000 2.170 92 Q HA -0.090 4.252 4.340 0.003 0.000 0.203 92 Q C 1.760 177.706 176.000 -0.089 0.000 0.976 92 Q CA 1.616 57.340 55.803 -0.132 0.000 0.858 92 Q CB -0.156 28.488 28.738 -0.156 0.000 0.907 92 Q HN 0.496 nan 8.270 nan 0.000 0.433 93 V N -2.574 117.272 119.914 -0.115 0.000 3.660 93 V HA 0.185 4.307 4.120 0.003 0.000 0.276 93 V C 0.410 176.462 176.094 -0.070 0.000 1.317 93 V CA 0.176 62.436 62.300 -0.067 0.000 1.097 93 V CB -0.206 31.585 31.823 -0.053 0.000 0.863 93 V HN 0.088 nan 8.190 nan 0.000 0.438 94 D N 2.429 122.770 120.400 -0.099 0.000 2.520 94 D HA 0.217 4.858 4.640 0.003 0.000 0.243 94 D C 1.202 177.463 176.300 -0.064 0.000 1.160 94 D CA 1.180 55.124 54.000 -0.093 0.000 0.877 94 D CB 1.234 41.962 40.800 -0.120 0.000 1.150 94 D HN 0.365 nan 8.370 nan 0.000 0.494 95 G N 2.109 110.877 108.800 -0.053 0.000 3.337 95 G HA2 0.399 4.360 3.960 0.003 0.000 0.246 95 G HA3 0.399 4.360 3.960 0.003 0.000 0.246 95 G C 1.067 175.943 174.900 -0.040 0.000 1.131 95 G CA 0.225 45.302 45.100 -0.038 0.000 0.773 95 G HN 0.900 nan 8.290 nan 0.000 0.544 96 G N 0.443 109.212 108.800 -0.052 0.000 2.217 96 G HA2 -0.235 3.727 3.960 0.003 0.000 0.246 96 G HA3 -0.235 3.727 3.960 0.003 0.000 0.246 96 G C 0.852 175.718 174.900 -0.057 0.000 0.990 96 G CA 0.388 45.458 45.100 -0.051 0.000 0.627 96 G HN 0.383 nan 8.290 nan 0.000 0.522 97 E N 0.945 121.111 120.200 -0.058 0.000 2.476 97 E HA 0.447 4.798 4.350 0.003 0.000 0.196 97 E C 1.310 177.856 176.600 -0.090 0.000 1.029 97 E CA 0.888 57.251 56.400 -0.062 0.000 0.896 97 E CB 0.341 30.015 29.700 -0.043 0.000 1.012 97 E HN 1.808 nan 8.360 nan 0.000 0.475 98 G N 0.087 108.823 108.800 -0.106 0.000 2.663 98 G HA2 -0.172 3.790 3.960 0.003 0.000 0.686 98 G HA3 -0.172 3.790 3.960 0.003 0.000 0.686 98 G C -0.771 174.071 174.900 -0.097 0.000 1.288 98 G CA -0.541 44.479 45.100 -0.133 0.000 0.836 98 G HN 0.031 nan 8.290 nan 0.000 0.584 99 V N 0.686 120.544 119.914 -0.093 0.000 2.540 99 V HA 0.689 4.811 4.120 0.003 0.000 0.302 99 V C -0.086 175.993 176.094 -0.025 0.000 1.035 99 V CA -0.753 61.510 62.300 -0.062 0.000 0.873 99 V CB 1.598 33.371 31.823 -0.082 0.000 0.992 99 V HN 1.095 nan 8.190 nan 0.000 0.428 100 L N 6.359 127.579 121.223 -0.005 0.000 2.280 100 L HA 0.591 4.933 4.340 0.003 0.000 0.287 100 L C -0.617 176.275 176.870 0.037 0.000 1.023 100 L CA 0.091 54.946 54.840 0.025 0.000 0.819 100 L CB 1.031 43.101 42.059 0.017 0.000 1.212 100 L HN 0.533 nan 8.230 nan 0.000 0.420 101 L N 6.476 127.740 121.223 0.069 0.000 2.276 101 L HA 0.465 4.806 4.340 0.003 0.000 0.286 101 L C -0.317 176.554 176.870 0.002 0.000 1.061 101 L CA -0.390 54.495 54.840 0.075 0.000 0.807 101 L CB 1.069 43.240 42.059 0.187 0.000 1.177 101 L HN 0.521 nan 8.230 nan 0.000 0.429 102 I N 4.932 125.453 120.570 -0.082 0.000 2.321 102 I HA 0.386 4.558 4.170 0.003 0.000 0.291 102 I C -0.296 175.623 176.117 -0.330 0.000 0.998 102 I CA -0.287 60.941 61.300 -0.119 0.000 1.227 102 I CB 1.339 39.308 38.000 -0.052 0.000 1.368 102 I HN 0.470 nan 8.210 nan 0.000 0.466 103 I N 6.438 126.836 120.570 -0.286 0.000 2.418 103 I HA 0.332 4.504 4.170 0.003 0.000 0.287 103 I C -0.174 175.846 176.117 -0.161 0.000 1.008 103 I CA -0.876 60.163 61.300 -0.435 0.000 1.104 103 I CB 1.499 39.274 38.000 -0.376 0.000 1.264 103 I HN 0.431 nan 8.210 nan 0.000 0.438 104 K N 3.484 123.844 120.400 -0.067 0.000 2.350 104 K HA 0.107 4.429 4.320 0.003 0.000 0.279 104 K C 0.089 176.694 176.600 0.009 0.000 1.027 104 K CA -0.453 55.870 56.287 0.060 0.000 0.969 104 K CB 0.504 33.179 32.500 0.292 0.000 0.954 104 K HN 0.373 nan 8.250 nan 0.000 0.474 105 N N 3.314 121.896 118.700 -0.197 0.000 2.605 105 N HA 0.017 4.759 4.740 0.003 0.000 0.282 105 N C -1.695 173.465 175.510 -0.584 0.000 1.206 105 N CA 0.387 53.260 53.050 -0.295 0.000 1.074 105 N CB -0.280 38.042 38.487 -0.273 0.000 1.434 105 N HN 0.324 nan 8.380 nan 0.000 0.506 106 Y N -0.501 119.800 120.300 0.002 0.000 2.545 106 Y HA 0.264 4.815 4.550 0.002 0.000 0.348 106 Y C 1.808 177.699 175.900 -0.014 0.000 1.002 106 Y CA -1.002 57.096 58.100 -0.004 0.000 1.039 106 Y CB 1.272 39.743 38.460 0.018 0.000 1.271 106 Y HN 0.107 nan 8.280 nan 0.000 0.467 107 T N 0.918 115.546 114.554 0.123 0.000 2.653 107 T HA -0.228 4.124 4.350 0.003 0.000 0.268 107 T C 1.965 176.707 174.700 0.071 0.000 1.035 107 T CA 2.246 64.376 62.100 0.052 0.000 1.154 107 T CB -0.565 68.319 68.868 0.027 0.000 0.862 107 T HN 1.031 nan 8.240 nan 0.000 0.441 108 G N 1.199 110.056 108.800 0.095 0.000 2.404 108 G HA2 -0.176 3.786 3.960 0.003 0.000 0.215 108 G HA3 -0.176 3.786 3.960 0.003 0.000 0.215 108 G C 1.222 176.212 174.900 0.149 0.000 1.174 108 G CA 1.059 46.213 45.100 0.090 0.000 0.780 108 G HN 0.433 nan 8.290 nan 0.000 0.537 109 D N 0.645 121.181 120.400 0.228 0.000 2.097 109 D HA -0.098 4.543 4.640 0.003 0.000 0.195 109 D C 2.509 179.014 176.300 0.342 0.000 0.989 109 D CA 0.505 54.719 54.000 0.356 0.000 0.827 109 D CB -0.065 40.948 40.800 0.355 0.000 0.966 109 D HN 0.172 nan 8.370 nan 0.000 0.456 110 I N 0.409 121.083 120.570 0.174 0.000 2.099 110 I HA -0.200 3.972 4.170 0.003 0.000 0.239 110 I C 2.410 178.569 176.117 0.071 0.000 1.066 110 I CA 0.810 62.157 61.300 0.079 0.000 1.324 110 I CB -0.986 36.997 38.000 -0.028 0.000 1.037 110 I HN 0.110 nan 8.210 nan 0.000 0.401 111 L N 1.580 122.830 121.223 0.044 0.000 2.013 111 L HA -0.244 4.097 4.340 0.003 0.000 0.212 111 L C 2.137 179.042 176.870 0.058 0.000 1.073 111 L CA 2.022 56.876 54.840 0.023 0.000 0.753 111 L CB -0.908 41.160 42.059 0.014 0.000 0.890 111 L HN 0.232 nan 8.230 nan 0.000 0.432 112 N N -1.017 117.735 118.700 0.087 0.000 2.171 112 N HA -0.130 4.611 4.740 0.003 0.000 0.184 112 N C 1.786 177.290 175.510 -0.009 0.000 1.021 112 N CA 1.607 54.671 53.050 0.023 0.000 0.854 112 N CB -0.432 38.046 38.487 -0.016 0.000 0.994 112 N HN 0.385 nan 8.380 nan 0.000 0.426 113 F N 1.656 121.635 119.950 0.048 0.000 2.293 113 F HA 0.058 4.587 4.527 0.003 0.000 0.297 113 F C 2.244 178.104 175.800 0.101 0.000 1.089 113 F CA 0.655 58.692 58.000 0.062 0.000 1.377 113 F CB 0.054 39.096 39.000 0.069 0.000 1.051 113 F HN 0.053 nan 8.300 nan 0.000 0.511 114 E N -0.489 119.874 120.200 0.272 0.000 2.072 114 E HA -0.145 4.207 4.350 0.003 0.000 0.191 114 E C 2.090 178.847 176.600 0.261 0.000 0.985 114 E CA 1.695 58.284 56.400 0.315 0.000 0.801 114 E CB -0.272 29.433 29.700 0.008 0.000 0.750 114 E HN 0.300 nan 8.360 nan 0.000 0.452 115 T N 1.019 115.650 114.554 0.128 0.000 2.746 115 T HA -0.143 4.209 4.350 0.003 0.000 0.267 115 T C 2.012 176.731 174.700 0.032 0.000 1.039 115 T CA 1.240 63.382 62.100 0.070 0.000 1.142 115 T CB -0.184 68.701 68.868 0.028 0.000 0.866 115 T HN 0.222 nan 8.240 nan 0.000 0.444 116 A N 1.230 124.063 122.820 0.022 0.000 1.969 116 A HA -0.092 4.230 4.320 0.003 0.000 0.218 116 A C 2.533 180.122 177.584 0.008 0.000 1.169 116 A CA 1.867 53.923 52.037 0.031 0.000 0.635 116 A CB -1.160 17.820 19.000 -0.033 0.000 0.810 116 A HN 0.461 nan 8.150 nan 0.000 0.445 117 T N 0.149 114.676 114.554 -0.045 0.000 2.674 117 T HA -0.158 4.193 4.350 0.003 0.000 0.265 117 T C 1.771 176.138 174.700 -0.555 0.000 1.039 117 T CA 1.738 63.670 62.100 -0.280 0.000 1.150 117 T CB -0.279 68.411 68.868 -0.296 0.000 0.864 117 T HN 0.667 nan 8.240 nan 0.000 0.427 118 E N 0.750 120.639 120.200 -0.518 0.000 2.077 118 E HA -0.067 4.285 4.350 0.003 0.000 0.193 118 E C 2.308 178.844 176.600 -0.107 0.000 0.989 118 E CA 0.842 56.967 56.400 -0.459 0.000 0.800 118 E CB -0.329 29.260 29.700 -0.186 0.000 0.746 118 E HN 0.396 nan 8.360 nan 0.000 0.452 119 L N 0.652 121.868 121.223 -0.011 0.000 2.042 119 L HA -0.239 4.103 4.340 0.003 0.000 0.210 119 L C 2.502 179.548 176.870 0.294 0.000 1.076 119 L CA 1.042 55.948 54.840 0.111 0.000 0.749 119 L CB -0.404 41.704 42.059 0.082 0.000 0.893 119 L HN 0.192 nan 8.230 nan 0.000 0.432 120 L N -1.297 120.047 121.223 0.202 0.000 2.027 120 L HA -0.257 4.085 4.340 0.003 0.000 0.206 120 L C 2.635 179.523 176.870 0.029 0.000 1.074 120 L CA 1.304 56.164 54.840 0.034 0.000 0.745 120 L CB -0.715 41.251 42.059 -0.154 0.000 0.898 120 L HN 0.287 nan 8.230 nan 0.000 0.433 121 H N 0.419 119.438 119.070 -0.084 0.000 2.319 121 H HA -0.232 4.326 4.556 0.003 0.000 0.297 121 H C 1.802 177.175 175.328 0.077 0.000 1.097 121 H CA 2.199 58.262 56.048 0.026 0.000 1.285 121 H CB -0.009 29.811 29.762 0.097 0.000 1.368 121 H HN 0.247 nan 8.280 nan 0.000 0.495 122 D N -0.601 119.880 120.400 0.135 0.000 2.263 122 D HA -0.084 4.558 4.640 0.003 0.000 0.208 122 D C 1.458 177.785 176.300 0.045 0.000 0.971 122 D CA 1.160 55.212 54.000 0.085 0.000 0.867 122 D CB -0.154 40.713 40.800 0.111 0.000 0.929 122 D HN 0.338 nan 8.370 nan 0.000 0.492 123 S N -0.988 114.756 115.700 0.073 0.000 2.605 123 S HA 0.314 4.785 4.470 0.003 0.000 0.217 123 S C 1.477 176.069 174.600 -0.014 0.000 0.958 123 S CA 0.352 58.596 58.200 0.072 0.000 0.919 123 S CB 0.790 64.106 63.200 0.194 0.000 0.780 123 S HN 0.400 nan 8.310 nan 0.000 0.507 124 G N 1.203 109.959 108.800 -0.073 0.000 2.148 124 G HA2 -0.247 3.715 3.960 0.003 0.000 0.254 124 G HA3 -0.247 3.715 3.960 0.003 0.000 0.254 124 G C 0.069 174.907 174.900 -0.103 0.000 0.981 124 G CA 0.055 45.093 45.100 -0.103 0.000 0.670 124 G HN 0.431 nan 8.290 nan 0.000 0.528 125 V N 0.841 120.691 119.914 -0.107 0.000 2.461 125 V HA 0.364 4.486 4.120 0.003 0.000 0.275 125 V C 0.960 177.000 176.094 -0.091 0.000 1.047 125 V CA -0.397 61.832 62.300 -0.119 0.000 0.955 125 V CB 1.607 33.328 31.823 -0.171 0.000 0.988 125 V HN 0.394 nan 8.190 nan 0.000 0.471 126 K N 3.871 124.196 120.400 -0.126 0.000 2.339 126 K HA 0.520 4.841 4.320 0.003 0.000 0.286 126 K C -0.961 175.536 176.600 -0.171 0.000 1.050 126 K CA -0.048 56.119 56.287 -0.199 0.000 0.956 126 K CB 1.043 33.336 32.500 -0.344 0.000 0.990 126 K HN 0.516 nan 8.250 nan 0.000 0.475 127 V N 3.006 122.880 119.914 -0.067 0.000 3.012 127 V HA 0.550 4.672 4.120 0.003 0.000 0.307 127 V C -1.203 175.024 176.094 0.220 0.000 1.166 127 V CA -0.249 62.063 62.300 0.020 0.000 0.974 127 V CB 2.326 34.134 31.823 -0.024 0.000 1.040 127 V HN 1.002 nan 8.190 nan 0.000 0.428 128 T N 2.665 117.338 114.554 0.198 0.000 2.681 128 T HA 0.801 5.152 4.350 0.003 0.000 0.296 128 T C -0.911 173.936 174.700 0.245 0.000 1.157 128 T CA 0.347 62.639 62.100 0.319 0.000 1.025 128 T CB 1.966 71.052 68.868 0.365 0.000 1.441 128 T HN 1.298 nan 8.240 nan 0.000 0.504 129 T N -0.677 114.064 114.554 0.310 0.000 2.909 129 T HA 0.774 5.125 4.350 0.003 0.000 0.299 129 T C -1.336 173.538 174.700 0.290 0.000 1.073 129 T CA -0.660 61.630 62.100 0.318 0.000 0.999 129 T CB 1.452 70.605 68.868 0.475 0.000 1.098 129 T HN 0.462 nan 8.240 nan 0.000 0.477 130 V N 2.022 122.057 119.914 0.202 0.000 2.588 130 V HA 0.593 4.714 4.120 0.003 0.000 0.304 130 V C -0.405 175.804 176.094 0.191 0.000 1.042 130 V CA -0.799 61.608 62.300 0.179 0.000 0.877 130 V CB 1.943 33.794 31.823 0.046 0.000 0.996 130 V HN 0.940 nan 8.190 nan 0.000 0.425 131 V N 5.517 125.608 119.914 0.295 0.000 2.483 131 V HA 0.520 4.642 4.120 0.003 0.000 0.295 131 V C -0.318 175.820 176.094 0.073 0.000 1.035 131 V CA -0.599 61.777 62.300 0.127 0.000 0.896 131 V CB 1.845 33.710 31.823 0.071 0.000 0.986 131 V HN 0.577 nan 8.190 nan 0.000 0.447 132 I N 4.935 125.505 120.570 0.000 0.000 2.339 132 I HA 0.438 4.609 4.170 0.003 0.000 0.290 132 I C -0.237 175.838 176.117 -0.069 0.000 0.994 132 I CA -0.413 60.874 61.300 -0.022 0.000 1.191 132 I CB 1.481 39.470 38.000 -0.018 0.000 1.343 132 I HN 0.826 nan 8.210 nan 0.000 0.458 133 D N 4.552 124.912 120.400 -0.066 0.000 2.997 133 D HA 0.026 4.668 4.640 0.003 0.000 0.362 133 D C 0.401 176.635 176.300 -0.110 0.000 1.298 133 D CA -0.330 53.610 54.000 -0.100 0.000 0.756 133 D CB 0.155 40.924 40.800 -0.053 0.000 1.216 133 D HN 0.481 nan 8.370 nan 0.000 0.496 134 D N -1.004 119.324 120.400 -0.119 0.000 2.277 134 D HA -0.132 4.509 4.640 0.003 0.000 0.208 134 D C 0.174 176.395 176.300 -0.132 0.000 0.962 134 D CA 0.029 53.950 54.000 -0.132 0.000 0.865 134 D CB -0.059 40.674 40.800 -0.112 0.000 0.939 134 D HN 0.179 nan 8.370 nan 0.000 0.510 135 D N 1.433 121.750 120.400 -0.140 0.000 2.346 135 D HA -0.030 4.612 4.640 0.003 0.000 0.260 135 D C 1.545 177.744 176.300 -0.168 0.000 1.252 135 D CA -0.197 53.721 54.000 -0.137 0.000 0.895 135 D CB 1.394 42.119 40.800 -0.125 0.000 1.097 135 D HN -0.007 nan 8.370 nan 0.000 0.489 136 V N 2.240 122.068 119.914 -0.143 0.000 3.510 136 V HA 0.281 4.403 4.120 0.003 0.000 0.270 136 V C 0.793 176.808 176.094 -0.131 0.000 1.201 136 V CA 0.454 62.663 62.300 -0.153 0.000 1.166 136 V CB -0.813 30.961 31.823 -0.081 0.000 0.825 136 V HN 0.533 nan 8.190 nan 0.000 0.484 137 A N 0.488 123.234 122.820 -0.124 0.000 2.279 137 A HA 0.712 5.034 4.320 0.003 0.000 0.306 137 A C -0.479 177.071 177.584 -0.056 0.000 1.300 137 A CA -0.261 51.726 52.037 -0.085 0.000 0.925 137 A CB 0.772 19.686 19.000 -0.143 0.000 1.152 137 A HN 0.432 nan 8.150 nan 0.000 0.544 138 V N 3.807 123.714 119.914 -0.012 0.000 2.638 138 V HA 0.262 4.383 4.120 0.003 0.000 0.306 138 V C 0.219 176.349 176.094 0.059 0.000 1.052 138 V CA -0.860 61.470 62.300 0.050 0.000 0.885 138 V CB 2.027 33.898 31.823 0.081 0.000 0.999 138 V HN 0.980 nan 8.190 nan 0.000 0.424 139 K N 2.345 122.780 120.400 0.058 0.000 2.436 139 K HA 0.062 4.383 4.320 0.003 0.000 0.275 139 K C -0.185 176.351 176.600 -0.107 0.000 0.999 139 K CA -0.107 56.169 56.287 -0.018 0.000 0.980 139 K CB 0.388 32.868 32.500 -0.033 0.000 0.919 139 K HN 0.724 nan 8.250 nan 0.000 0.484 140 D N 2.583 122.920 120.400 -0.105 0.000 2.470 140 D HA 0.069 4.711 4.640 0.003 0.000 0.226 140 D C -0.894 175.271 176.300 -0.225 0.000 1.196 140 D CA 0.186 54.101 54.000 -0.142 0.000 0.979 140 D CB 0.044 40.801 40.800 -0.071 0.000 1.059 140 D HN 0.496 nan 8.370 nan 0.000 0.515 141 S N 1.914 117.347 115.700 -0.444 0.000 2.661 141 S HA 0.528 4.999 4.470 0.003 0.000 0.268 141 S C -1.342 172.842 174.600 -0.693 0.000 1.162 141 S CA -1.025 56.918 58.200 -0.429 0.000 0.817 141 S CB 0.394 63.409 63.200 -0.308 0.000 1.141 141 S HN 0.071 nan 8.310 nan 0.000 0.477 142 L N 2.714 123.734 121.223 -0.338 0.000 2.326 142 L HA 0.607 4.948 4.340 0.003 0.000 0.278 142 L C 0.481 177.393 176.870 0.071 0.000 1.092 142 L CA 0.281 55.057 54.840 -0.107 0.000 0.810 142 L CB -0.103 41.954 42.059 -0.004 0.000 1.153 142 L HN 0.976 nan 8.230 nan 0.000 0.439 143 Y N -0.968 119.334 120.300 0.004 0.000 2.243 143 Y HA 0.156 4.708 4.550 0.003 0.000 0.077 143 Y C 0.596 176.497 175.900 0.002 0.000 1.001 143 Y CA -0.238 57.864 58.100 0.004 0.000 1.760 143 Y CB 0.817 39.279 38.460 0.004 0.000 1.074 143 Y HN 0.202 nan 8.280 nan 0.000 0.180 144 T N 0.108 114.466 114.554 -0.326 0.000 5.254 144 T HA -0.039 4.312 4.350 0.003 0.000 0.266 144 T C 0.263 174.736 174.700 -0.378 0.000 2.221 144 T CA 0.567 62.448 62.100 -0.365 0.000 3.810 144 T CB -1.517 67.312 68.868 -0.065 0.000 0.123 144 T HN 0.937 nan 8.240 nan 0.000 1.083 145 A N 0.538 123.080 122.820 -0.463 0.000 2.238 145 A HA 0.660 4.982 4.320 0.003 0.000 0.210 145 A C 1.807 179.230 177.584 -0.268 0.000 1.179 145 A CA 1.418 53.292 52.037 -0.271 0.000 0.827 145 A CB -0.557 18.344 19.000 -0.165 0.000 0.856 145 A HN 1.874 nan 8.150 nan 0.000 0.488 146 G N -0.187 108.406 108.800 -0.345 0.000 2.512 146 G HA2 -0.243 3.718 3.960 0.003 0.000 0.254 146 G HA3 -0.243 3.718 3.960 0.003 0.000 0.254 146 G C -0.127 174.675 174.900 -0.165 0.000 1.199 146 G CA -0.002 44.998 45.100 -0.167 0.000 0.941 146 G HN 0.662 nan 8.290 nan 0.000 0.569 147 R N 0.569 120.985 120.500 -0.140 0.000 2.474 147 R HA 0.538 4.880 4.340 0.003 0.000 0.295 147 R C 0.599 176.744 176.300 -0.259 0.000 0.980 147 R CA -0.735 55.233 56.100 -0.219 0.000 0.934 147 R CB 1.227 31.337 30.300 -0.317 0.000 1.101 147 R HN 0.548 nan 8.270 nan 0.000 0.469 148 R N 0.328 120.656 120.500 -0.287 0.000 2.582 148 R HA 0.187 4.529 4.340 0.003 0.000 0.271 148 R C 0.435 176.518 176.300 -0.361 0.000 1.078 148 R CA -0.265 55.549 56.100 -0.478 0.000 1.127 148 R CB 0.663 30.817 30.300 -0.242 0.000 1.038 148 R HN 0.673 nan 8.270 nan 0.000 0.500 149 G N 1.144 109.673 108.800 -0.451 0.000 2.327 149 G HA2 0.420 4.382 3.960 0.003 0.000 0.302 149 G HA3 0.420 4.382 3.960 0.003 0.000 0.302 149 G C 0.181 175.095 174.900 0.023 0.000 1.113 149 G CA -0.491 44.528 45.100 -0.136 0.000 0.921 149 G HN 0.438 nan 8.290 nan 0.000 0.425 150 V N 0.707 120.609 119.914 -0.021 0.000 6.094 150 V HA 0.805 4.927 4.120 0.003 0.000 0.284 150 V C 2.048 178.121 176.094 -0.035 0.000 1.600 150 V CA 0.273 62.556 62.300 -0.029 0.000 0.675 150 V CB 0.420 32.216 31.823 -0.045 0.000 1.453 150 V HN 0.734 nan 8.190 nan 0.000 0.402 151 A N 0.094 122.896 122.820 -0.029 0.000 2.076 151 A HA -0.166 4.156 4.320 0.003 0.000 0.220 151 A C 1.808 179.381 177.584 -0.019 0.000 1.160 151 A CA 2.342 54.376 52.037 -0.005 0.000 0.653 151 A CB -1.426 17.591 19.000 0.029 0.000 0.801 151 A HN 0.918 nan 8.150 nan 0.000 0.455 152 N N -0.206 118.475 118.700 -0.032 0.000 2.453 152 N HA -0.093 4.648 4.740 0.003 0.000 0.183 152 N C 1.480 176.969 175.510 -0.035 0.000 1.041 152 N CA 1.656 54.681 53.050 -0.041 0.000 0.900 152 N CB -0.432 38.020 38.487 -0.059 0.000 0.961 152 N HN 0.428 nan 8.380 nan 0.000 0.443 153 T N -0.750 113.789 114.554 -0.026 0.000 2.699 153 T HA -0.130 4.222 4.350 0.003 0.000 0.268 153 T C 1.925 176.598 174.700 -0.045 0.000 1.036 153 T CA 1.405 63.501 62.100 -0.006 0.000 1.147 153 T CB -0.429 68.462 68.868 0.038 0.000 0.862 153 T HN 0.019 nan 8.240 nan 0.000 0.446 154 V N 1.620 121.472 119.914 -0.103 0.000 2.295 154 V HA -0.142 3.979 4.120 0.003 0.000 0.246 154 V C 2.504 178.510 176.094 -0.147 0.000 1.049 154 V CA 1.576 63.722 62.300 -0.257 0.000 1.024 154 V CB -0.737 30.924 31.823 -0.270 0.000 0.648 154 V HN 0.462 nan 8.190 nan 0.000 0.447 155 L N -0.792 120.418 121.223 -0.022 0.000 2.056 155 L HA -0.149 4.192 4.340 0.003 0.000 0.207 155 L C 2.400 179.330 176.870 0.100 0.000 1.078 155 L CA 1.583 56.494 54.840 0.119 0.000 0.749 155 L CB -0.596 41.478 42.059 0.025 0.000 0.901 155 L HN 0.254 nan 8.230 nan 0.000 0.433 156 I N 0.006 120.590 120.570 0.023 0.000 2.226 156 I HA -0.265 3.907 4.170 0.003 0.000 0.245 156 I C 2.474 178.598 176.117 0.012 0.000 1.100 156 I CA 1.365 62.675 61.300 0.018 0.000 1.374 156 I CB -0.273 37.726 38.000 -0.002 0.000 1.057 156 I HN 0.317 nan 8.210 nan 0.000 0.413 157 E N 0.661 120.851 120.200 -0.017 0.000 2.110 157 E HA -0.290 4.062 4.350 0.003 0.000 0.193 157 E C 2.050 178.624 176.600 -0.043 0.000 0.988 157 E CA 1.233 57.617 56.400 -0.028 0.000 0.804 157 E CB -0.004 29.667 29.700 -0.048 0.000 0.745 157 E HN 0.223 nan 8.360 nan 0.000 0.458 158 K N 1.208 121.576 120.400 -0.054 0.000 2.062 158 K HA -0.093 4.229 4.320 0.003 0.000 0.205 158 K C 1.814 178.415 176.600 0.000 0.000 1.051 158 K CA 1.110 57.351 56.287 -0.077 0.000 0.941 158 K CB -0.255 32.173 32.500 -0.120 0.000 0.719 158 K HN 0.069 nan 8.250 nan 0.000 0.440 159 L N -0.069 121.209 121.223 0.091 0.000 2.044 159 L HA -0.070 4.272 4.340 0.003 0.000 0.205 159 L C 2.263 179.163 176.870 0.049 0.000 1.075 159 L CA 0.704 55.611 54.840 0.112 0.000 0.747 159 L CB -0.392 41.755 42.059 0.146 0.000 0.903 159 L HN -0.052 nan 8.230 nan 0.000 0.435 160 V N 0.295 120.226 119.914 0.029 0.000 2.490 160 V HA -0.181 3.941 4.120 0.003 0.000 0.250 160 V C 2.573 178.668 176.094 0.001 0.000 1.061 160 V CA 1.839 64.145 62.300 0.011 0.000 1.064 160 V CB -1.195 30.631 31.823 0.005 0.000 0.670 160 V HN 0.576 nan 8.190 nan 0.000 0.461 161 G N -0.274 108.520 108.800 -0.011 0.000 2.408 161 G HA2 -0.173 3.788 3.960 0.003 0.000 0.217 161 G HA3 -0.173 3.788 3.960 0.003 0.000 0.217 161 G C 1.744 176.626 174.900 -0.031 0.000 1.150 161 G CA 0.950 46.035 45.100 -0.026 0.000 0.776 161 G HN 0.596 nan 8.290 nan 0.000 0.542 162 A N 1.024 123.827 122.820 -0.029 0.000 1.930 162 A HA 0.361 4.682 4.320 0.003 0.000 0.217 162 A C 2.771 180.354 177.584 -0.002 0.000 1.175 162 A CA 2.037 54.060 52.037 -0.022 0.000 0.627 162 A CB -0.629 18.367 19.000 -0.007 0.000 0.815 162 A HN 0.678 nan 8.150 nan 0.000 0.443 163 A N -0.017 122.807 122.820 0.007 0.000 1.873 163 A HA 0.211 4.533 4.320 0.003 0.000 0.215 163 A C 2.514 180.100 177.584 0.003 0.000 1.186 163 A CA 1.915 53.957 52.037 0.009 0.000 0.616 163 A CB -1.077 17.930 19.000 0.012 0.000 0.823 163 A HN 1.038 nan 8.150 nan 0.000 0.442 164 A N -0.059 122.760 122.820 -0.002 0.000 1.917 164 A HA -0.221 4.100 4.320 0.003 0.000 0.219 164 A C 1.979 179.560 177.584 -0.005 0.000 1.182 164 A CA 2.335 54.369 52.037 -0.005 0.000 0.633 164 A CB -0.508 18.488 19.000 -0.007 0.000 0.819 164 A HN 0.582 nan 8.150 nan 0.000 0.448 165 E N 0.620 120.816 120.200 -0.007 0.000 2.150 165 E HA -0.186 4.166 4.350 0.003 0.000 0.193 165 E C 2.033 178.633 176.600 0.000 0.000 0.985 165 E CA 1.498 57.895 56.400 -0.005 0.000 0.814 165 E CB -0.296 29.396 29.700 -0.014 0.000 0.752 165 E HN 0.735 nan 8.360 nan 0.000 0.466 166 R N -1.066 119.436 120.500 0.003 0.000 2.299 166 R HA 0.162 4.504 4.340 0.003 0.000 0.197 166 R C 1.043 177.347 176.300 0.006 0.000 0.971 166 R CA 0.905 57.009 56.100 0.007 0.000 1.030 166 R CB 0.008 30.315 30.300 0.012 0.000 0.932 166 R HN 0.168 nan 8.270 nan 0.000 0.477 167 G N 0.816 109.618 108.800 0.003 0.000 2.154 167 G HA2 -0.186 3.775 3.960 0.003 0.000 0.186 167 G HA3 -0.186 3.775 3.960 0.003 0.000 0.186 167 G C -0.904 173.998 174.900 0.002 0.000 1.000 167 G CA -0.118 44.983 45.100 0.002 0.000 0.664 167 G HN 0.387 nan 8.290 nan 0.000 0.513 168 D N 1.495 121.897 120.400 0.003 0.000 2.449 168 D HA 0.444 5.086 4.640 0.003 0.000 0.236 168 D C 1.438 177.740 176.300 0.002 0.000 1.149 168 D CA 0.885 54.888 54.000 0.004 0.000 0.878 168 D CB 1.031 41.834 40.800 0.006 0.000 1.198 168 D HN 0.596 nan 8.370 nan 0.000 0.446 169 S N 1.071 116.775 115.700 0.006 0.000 2.596 169 S HA 0.017 4.489 4.470 0.003 0.000 0.260 169 S C 1.228 175.833 174.600 0.008 0.000 1.336 169 S CA -0.793 57.412 58.200 0.007 0.000 0.993 169 S CB 0.643 63.854 63.200 0.019 0.000 0.923 169 S HN 0.421 nan 8.310 nan 0.000 0.567 170 L N 0.808 122.033 121.223 0.003 0.000 2.013 170 L HA -0.113 4.229 4.340 0.003 0.000 0.212 170 L C 1.789 178.687 176.870 0.047 0.000 1.073 170 L CA 2.193 57.036 54.840 0.004 0.000 0.753 170 L CB -1.201 40.828 42.059 -0.050 0.000 0.890 170 L HN 0.758 nan 8.230 nan 0.000 0.432 171 D N -0.207 120.243 120.400 0.084 0.000 2.123 171 D HA -0.163 4.478 4.640 0.003 0.000 0.196 171 D C 2.203 178.517 176.300 0.024 0.000 0.992 171 D CA 1.610 55.659 54.000 0.080 0.000 0.833 171 D CB -0.323 40.531 40.800 0.089 0.000 0.954 171 D HN 0.521 nan 8.370 nan 0.000 0.455 172 A N 0.164 122.994 122.820 0.018 0.000 1.898 172 A HA -0.168 4.154 4.320 0.003 0.000 0.216 172 A C 2.510 180.091 177.584 -0.004 0.000 1.181 172 A CA 1.269 53.308 52.037 0.003 0.000 0.620 172 A CB -0.894 18.109 19.000 0.006 0.000 0.819 172 A HN 0.356 nan 8.150 nan 0.000 0.442 173 C N -1.010 118.290 119.300 -0.000 0.000 2.429 173 C HA 0.077 4.538 4.460 0.003 0.000 0.277 173 C C 3.314 178.294 174.990 -0.016 0.000 1.262 173 C CA 0.709 59.724 59.018 -0.005 0.000 1.733 173 C CB -1.355 26.385 27.740 -0.001 0.000 2.010 173 C HN 0.703 nan 8.230 nan 0.000 0.483 174 A N 0.734 123.544 122.820 -0.018 0.000 1.858 174 A HA -0.227 4.094 4.320 0.003 0.000 0.216 174 A C 2.015 179.535 177.584 -0.107 0.000 1.190 174 A CA 1.847 53.852 52.037 -0.052 0.000 0.617 174 A CB -0.707 18.274 19.000 -0.031 0.000 0.827 174 A HN 0.695 nan 8.150 nan 0.000 0.443 175 E N -0.844 119.302 120.200 -0.090 0.000 2.118 175 E HA -0.220 4.132 4.350 0.003 0.000 0.195 175 E C 1.948 178.504 176.600 -0.074 0.000 0.992 175 E CA 1.311 57.652 56.400 -0.099 0.000 0.804 175 E CB -0.278 29.384 29.700 -0.065 0.000 0.741 175 E HN 0.538 nan 8.360 nan 0.000 0.458 176 L N 0.455 121.650 121.223 -0.046 0.000 2.027 176 L HA -0.047 4.295 4.340 0.003 0.000 0.206 176 L C 2.204 179.053 176.870 -0.035 0.000 1.074 176 L CA 2.228 57.050 54.840 -0.029 0.000 0.745 176 L CB -0.807 41.245 42.059 -0.010 0.000 0.898 176 L HN 0.076 nan 8.230 nan 0.000 0.433 177 G N -0.765 108.010 108.800 -0.041 0.000 2.418 177 G HA2 -0.256 3.706 3.960 0.003 0.000 0.217 177 G HA3 -0.256 3.706 3.960 0.003 0.000 0.217 177 G C 1.741 176.611 174.900 -0.051 0.000 1.158 177 G CA 0.856 45.934 45.100 -0.036 0.000 0.771 177 G HN 0.409 nan 8.290 nan 0.000 0.545 178 R N 0.155 120.594 120.500 -0.102 0.000 2.075 178 R HA 0.051 4.392 4.340 0.003 0.000 0.232 178 R C 2.533 178.796 176.300 -0.061 0.000 1.126 178 R CA 1.281 57.311 56.100 -0.117 0.000 0.963 178 R CB -0.263 29.848 30.300 -0.315 0.000 0.858 178 R HN 0.347 nan 8.270 nan 0.000 0.435 179 K N 1.341 121.703 120.400 -0.063 0.000 2.032 179 K HA -0.146 4.176 4.320 0.003 0.000 0.209 179 K C 2.023 178.601 176.600 -0.036 0.000 1.048 179 K CA 1.314 57.576 56.287 -0.041 0.000 0.927 179 K CB -0.104 32.375 32.500 -0.035 0.000 0.712 179 K HN 0.109 nan 8.250 nan 0.000 0.441 180 L N 1.103 122.305 121.223 -0.034 0.000 2.046 180 L HA -0.209 4.133 4.340 0.003 0.000 0.208 180 L C 2.427 179.263 176.870 -0.056 0.000 1.077 180 L CA 1.430 56.248 54.840 -0.037 0.000 0.747 180 L CB -0.694 41.352 42.059 -0.022 0.000 0.896 180 L HN 0.365 nan 8.230 nan 0.000 0.432 181 N N 0.552 119.226 118.700 -0.044 0.000 2.137 181 N HA -0.220 4.521 4.740 0.003 0.000 0.190 181 N C 1.490 176.952 175.510 -0.080 0.000 1.017 181 N CA 1.420 54.441 53.050 -0.048 0.000 0.859 181 N CB -0.120 38.367 38.487 0.001 0.000 1.002 181 N HN 0.203 nan 8.380 nan 0.000 0.428 182 N N 0.078 118.742 118.700 -0.059 0.000 2.571 182 N HA -0.021 4.720 4.740 0.003 0.000 0.189 182 N C 0.305 175.748 175.510 -0.111 0.000 1.154 182 N CA 0.534 53.544 53.050 -0.066 0.000 0.907 182 N CB 0.186 38.656 38.487 -0.028 0.000 0.977 182 N HN 0.562 nan 8.380 nan 0.000 0.449 183 Q N -0.977 118.741 119.800 -0.137 0.000 2.149 183 Q HA 0.289 4.630 4.340 0.003 0.000 0.221 183 Q C 0.184 176.071 176.000 -0.189 0.000 0.807 183 Q CA -0.284 55.455 55.803 -0.106 0.000 1.000 183 Q CB 1.523 30.239 28.738 -0.036 0.000 1.157 183 Q HN 0.077 nan 8.270 nan 0.000 0.487 184 G N 0.089 108.669 108.800 -0.367 0.000 2.495 184 G HA2 0.558 4.520 3.960 0.003 0.000 0.318 184 G HA3 0.558 4.520 3.960 0.003 0.000 0.318 184 G C -1.184 173.391 174.900 -0.540 0.000 1.257 184 G CA -0.242 44.677 45.100 -0.301 0.000 0.962 184 G HN 0.147 nan 8.290 nan 0.000 0.483 185 H N 0.530 119.563 119.070 -0.061 0.000 2.759 185 H HA 0.548 5.105 4.556 0.002 0.000 0.354 185 H C -0.882 174.401 175.328 -0.075 0.000 1.074 185 H CA -0.558 55.444 56.048 -0.077 0.000 1.226 185 H CB 2.330 32.038 29.762 -0.091 0.000 1.648 185 H HN 0.432 nan 8.280 nan 0.000 0.529 186 S N 2.139 117.843 115.700 0.006 0.000 2.599 186 S HA 0.662 5.134 4.470 0.003 0.000 0.294 186 S C -0.595 173.960 174.600 -0.074 0.000 1.094 186 S CA -0.688 57.493 58.200 -0.031 0.000 0.931 186 S CB 2.293 65.462 63.200 -0.051 0.000 1.093 186 S HN 0.579 nan 8.310 nan 0.000 0.488 187 I N 0.868 121.379 120.570 -0.100 0.000 2.743 187 I HA 0.667 4.839 4.170 0.003 0.000 0.292 187 I C -0.581 175.386 176.117 -0.250 0.000 1.343 187 I CA 0.085 61.268 61.300 -0.195 0.000 1.038 187 I CB 1.572 39.440 38.000 -0.220 0.000 1.311 187 I HN 0.763 nan 8.210 nan 0.000 0.426 188 G N 6.494 115.101 108.800 -0.323 0.000 2.481 188 G HA2 0.732 4.694 3.960 0.003 0.000 0.315 188 G HA3 0.732 4.694 3.960 0.003 0.000 0.315 188 G C -1.416 173.210 174.900 -0.455 0.000 1.231 188 G CA -0.623 44.265 45.100 -0.354 0.000 0.968 188 G HN 0.794 nan 8.290 nan 0.000 0.482 189 I N -1.311 118.961 120.570 -0.497 0.000 3.002 189 I HA 0.958 5.129 4.170 0.003 0.000 0.310 189 I C -0.205 175.789 176.117 -0.205 0.000 1.087 189 I CA -1.672 59.414 61.300 -0.355 0.000 1.017 189 I CB 2.352 40.171 38.000 -0.302 0.000 1.226 189 I HN 0.768 nan 8.210 nan 0.000 0.443 190 A N 4.244 127.022 122.820 -0.070 0.000 2.393 190 A HA 0.784 5.105 4.320 0.003 0.000 0.306 190 A C -0.144 177.458 177.584 0.031 0.000 1.050 190 A CA -0.620 51.440 52.037 0.038 0.000 0.724 190 A CB 1.225 20.351 19.000 0.210 0.000 1.248 190 A HN 0.912 nan 8.150 nan 0.000 0.424 191 L N 1.513 122.732 121.223 -0.007 0.000 2.590 191 L HA 0.396 4.737 4.340 0.003 0.000 0.227 191 L C 1.058 177.937 176.870 0.014 0.000 1.099 191 L CA 0.595 55.383 54.840 -0.086 0.000 0.872 191 L CB 0.431 42.340 42.059 -0.251 0.000 1.088 191 L HN 0.783 nan 8.230 nan 0.000 0.479 192 G N -0.053 108.780 108.800 0.055 0.000 2.746 192 G HA2 0.650 4.611 3.960 0.003 0.000 0.297 192 G HA3 0.650 4.611 3.960 0.003 0.000 0.297 192 G C -1.299 173.553 174.900 -0.079 0.000 1.426 192 G CA -0.147 44.957 45.100 0.006 0.000 0.989 192 G HN -0.002 nan 8.290 nan 0.000 0.520 193 A N -0.016 122.586 122.820 -0.363 0.000 2.304 193 A HA 0.664 4.986 4.320 0.003 0.000 0.271 193 A C 1.117 178.518 177.584 -0.305 0.000 1.091 193 A CA 0.072 51.685 52.037 -0.706 0.000 0.812 193 A CB -0.071 17.980 19.000 -1.582 0.000 1.056 193 A HN 1.967 nan 8.150 nan 0.000 0.489 194 C N -0.621 118.560 119.300 -0.197 0.000 2.422 194 C HA 0.806 5.267 4.460 0.003 0.000 0.364 194 C C 0.381 175.327 174.990 -0.072 0.000 1.251 194 C CA -0.530 58.452 59.018 -0.060 0.000 2.441 194 C CB 0.241 28.029 27.740 0.078 0.000 2.393 194 C HN 0.747 nan 8.230 nan 0.000 0.606 195 T N 1.844 116.371 114.554 -0.045 0.000 2.786 195 T HA 0.507 4.859 4.350 0.003 0.000 0.283 195 T C 0.076 174.742 174.700 -0.056 0.000 0.992 195 T CA -0.313 61.758 62.100 -0.047 0.000 0.954 195 T CB 1.129 69.965 68.868 -0.053 0.000 0.934 195 T HN 1.200 nan 8.240 nan 0.000 0.440 196 V N 3.253 123.133 119.914 -0.056 0.000 2.686 196 V HA 0.362 4.484 4.120 0.003 0.000 0.295 196 V C -1.780 174.253 176.094 -0.101 0.000 1.055 196 V CA -1.576 60.645 62.300 -0.132 0.000 1.050 196 V CB 0.949 32.689 31.823 -0.138 0.000 0.984 196 V HN 0.502 nan 8.190 nan 0.000 0.482 197 P HA -0.079 nan 4.420 nan 0.000 0.216 197 P C 0.823 178.087 177.300 -0.060 0.000 1.150 197 P CA 2.202 65.252 63.100 -0.084 0.000 0.843 197 P CB 0.039 31.683 31.700 -0.093 0.000 0.787 198 A N -1.804 120.981 122.820 -0.059 0.000 2.840 198 A HA 0.538 4.860 4.320 0.003 0.000 0.269 198 A C 1.309 178.879 177.584 -0.024 0.000 1.439 198 A CA 0.634 52.649 52.037 -0.037 0.000 1.083 198 A CB -1.063 17.917 19.000 -0.033 0.000 1.019 198 A HN 0.193 nan 8.150 nan 0.000 0.607 199 A N -1.314 121.491 122.820 -0.025 0.000 1.852 199 A HA 0.494 4.815 4.320 0.003 0.000 0.205 199 A C 1.779 179.355 177.584 -0.014 0.000 1.757 199 A CA 0.960 52.988 52.037 -0.014 0.000 1.088 199 A CB -0.640 18.353 19.000 -0.012 0.000 1.079 199 A HN 1.874 nan 8.150 nan 0.000 0.524 200 G N -0.142 108.645 108.800 -0.021 0.000 2.166 200 G HA2 -0.263 3.699 3.960 0.003 0.000 0.260 200 G HA3 -0.263 3.699 3.960 0.003 0.000 0.260 200 G C 0.141 175.031 174.900 -0.016 0.000 0.986 200 G CA 1.316 46.405 45.100 -0.018 0.000 0.683 200 G HN 1.253 nan 8.290 nan 0.000 0.527 201 K N -0.234 120.156 120.400 -0.018 0.000 2.562 201 K HA 0.554 4.876 4.320 0.003 0.000 0.267 201 K C -3.211 173.369 176.600 -0.034 0.000 0.938 201 K CA -1.622 54.653 56.287 -0.020 0.000 0.840 201 K CB 2.375 34.871 32.500 -0.007 0.000 1.390 201 K HN 0.007 nan 8.250 nan 0.000 0.428 202 P HA 0.086 nan 4.420 nan 0.000 0.272 202 P C 0.640 177.871 177.300 -0.116 0.000 1.240 202 P CA -0.210 62.822 63.100 -0.114 0.000 0.791 202 P CB 0.514 32.113 31.700 -0.169 0.000 0.978 203 S N 0.075 115.668 115.700 -0.177 0.000 2.447 203 S HA 0.031 4.502 4.470 0.003 0.000 0.233 203 S C 0.609 175.254 174.600 0.076 0.000 1.006 203 S CA 0.460 58.633 58.200 -0.046 0.000 0.957 203 S CB -1.065 62.157 63.200 0.037 0.000 0.773 203 S HN 0.622 nan 8.310 nan 0.000 0.507 204 F N -2.131 117.842 119.950 0.039 0.000 2.741 204 F HA 0.715 5.244 4.527 0.002 0.000 0.311 204 F C -0.927 174.889 175.800 0.027 0.000 1.149 204 F CA -1.252 56.767 58.000 0.031 0.000 0.930 204 F CB 1.093 40.111 39.000 0.030 0.000 1.312 204 F HN -0.332 nan 8.300 nan 0.000 0.450 205 T N 2.437 117.157 114.554 0.277 0.000 2.888 205 T HA 0.771 5.122 4.350 0.003 0.000 0.284 205 T C -1.068 173.772 174.700 0.234 0.000 1.017 205 T CA -0.619 61.587 62.100 0.176 0.000 1.022 205 T CB 1.588 70.513 68.868 0.094 0.000 1.013 205 T HN 0.611 nan 8.240 nan 0.000 0.465 206 L N 1.807 123.136 121.223 0.177 0.000 2.408 206 L HA 0.708 5.050 4.340 0.003 0.000 0.268 206 L C 0.355 177.285 176.870 0.100 0.000 0.986 206 L CA -1.139 53.792 54.840 0.153 0.000 0.820 206 L CB 1.772 43.938 42.059 0.179 0.000 1.303 206 L HN 0.760 nan 8.230 nan 0.000 0.411 207 A N 1.108 123.980 122.820 0.087 0.000 2.429 207 A HA 0.330 4.652 4.320 0.003 0.000 0.242 207 A C 1.053 178.690 177.584 0.087 0.000 1.088 207 A CA 0.665 52.748 52.037 0.077 0.000 0.784 207 A CB -0.106 18.937 19.000 0.070 0.000 1.038 207 A HN 0.958 nan 8.150 nan 0.000 0.501 208 D N -0.129 120.322 120.400 0.084 0.000 2.310 208 D HA -0.084 4.558 4.640 0.003 0.000 0.212 208 D C 0.724 177.116 176.300 0.154 0.000 0.965 208 D CA 1.351 55.411 54.000 0.100 0.000 0.879 208 D CB -0.664 40.187 40.800 0.085 0.000 0.921 208 D HN 0.734 nan 8.370 nan 0.000 0.510 209 N N -0.951 117.839 118.700 0.150 0.000 2.338 209 N HA 0.187 4.929 4.740 0.003 0.000 0.251 209 N C -0.684 174.950 175.510 0.207 0.000 1.199 209 N CA -0.308 52.862 53.050 0.201 0.000 0.879 209 N CB 0.348 38.911 38.487 0.125 0.000 1.159 209 N HN 0.468 nan 8.380 nan 0.000 0.514 210 E N 0.548 120.855 120.200 0.178 0.000 2.244 210 E HA 0.492 4.843 4.350 0.003 0.000 0.266 210 E C -0.436 176.248 176.600 0.140 0.000 0.914 210 E CA -0.927 55.562 56.400 0.149 0.000 0.794 210 E CB 2.132 31.890 29.700 0.097 0.000 1.210 210 E HN 0.367 nan 8.360 nan 0.000 0.414 211 M N -0.117 119.566 119.600 0.138 0.000 2.591 211 M HA 0.600 5.082 4.480 0.003 0.000 0.306 211 M C -0.940 175.399 176.300 0.066 0.000 1.190 211 M CA -0.980 54.370 55.300 0.084 0.000 0.889 211 M CB 2.222 34.900 32.600 0.130 0.000 1.728 211 M HN 0.157 nan 8.290 nan 0.000 0.458 212 E N 1.947 122.154 120.200 0.012 0.000 2.130 212 E HA 0.405 4.757 4.350 0.003 0.000 0.284 212 E C -2.126 174.475 176.600 0.001 0.000 1.018 212 E CA -0.202 56.149 56.400 -0.081 0.000 0.817 212 E CB 0.752 30.254 29.700 -0.331 0.000 1.078 212 E HN 0.545 nan 8.360 nan 0.000 0.396 213 F N 3.450 123.339 119.950 -0.101 0.000 2.408 213 F HA 0.511 5.040 4.527 0.002 0.000 0.344 213 F C 1.053 176.800 175.800 -0.088 0.000 1.112 213 F CA 0.213 58.166 58.000 -0.079 0.000 1.096 213 F CB 1.353 40.326 39.000 -0.045 0.000 1.129 213 F HN 0.580 nan 8.300 nan 0.000 0.486 214 G N 4.141 112.530 108.800 -0.684 0.000 2.291 214 G HA2 -0.151 3.811 3.960 0.003 0.000 0.271 214 G HA3 -0.151 3.811 3.960 0.003 0.000 0.271 214 G C -0.862 173.900 174.900 -0.231 0.000 1.099 214 G CA 0.035 44.861 45.100 -0.458 0.000 0.919 214 G HN 0.838 nan 8.290 nan 0.000 0.496 215 V N -0.146 119.632 119.914 -0.227 0.000 2.837 215 V HA 0.878 5.000 4.120 0.003 0.000 0.310 215 V C 1.348 177.385 176.094 -0.096 0.000 1.059 215 V CA 0.757 62.981 62.300 -0.127 0.000 1.004 215 V CB 1.634 33.399 31.823 -0.097 0.000 1.045 215 V HN 0.832 nan 8.190 nan 0.000 0.465 216 G N 3.089 111.864 108.800 -0.041 0.000 3.022 216 G HA2 0.315 4.277 3.960 0.003 0.000 0.157 216 G HA3 0.315 4.277 3.960 0.003 0.000 0.157 216 G C 0.481 175.324 174.900 -0.095 0.000 1.468 216 G CA 0.267 45.350 45.100 -0.029 0.000 1.058 216 G HN 0.995 nan 8.290 nan 0.000 0.581 217 I N -3.477 116.968 120.570 -0.207 0.000 4.338 217 I HA 0.435 4.607 4.170 0.003 0.000 0.329 217 I C 0.704 176.425 176.117 -0.660 0.000 1.378 217 I CA -0.125 60.949 61.300 -0.378 0.000 1.170 217 I CB 0.468 38.142 38.000 -0.544 0.000 1.206 217 I HN 0.259 nan 8.210 nan 0.000 0.432 218 H N 1.834 120.593 119.070 -0.519 0.000 2.507 218 H HA 0.457 5.015 4.556 0.003 0.000 0.294 218 H C 1.614 176.527 175.328 -0.692 0.000 1.064 218 H CA 0.606 56.041 56.048 -1.023 0.000 1.138 218 H CB 0.695 30.110 29.762 -0.578 0.000 1.515 218 H HN 0.521 nan 8.280 nan 0.000 0.547 219 G N 1.140 109.790 108.800 -0.249 0.000 2.189 219 G HA2 -0.384 3.578 3.960 0.003 0.000 0.267 219 G HA3 -0.384 3.578 3.960 0.003 0.000 0.267 219 G C 0.270 175.310 174.900 0.233 0.000 0.975 219 G CA 0.422 45.577 45.100 0.092 0.000 0.644 219 G HN 0.641 nan 8.290 nan 0.000 0.537 220 E N 1.694 121.983 120.200 0.148 0.000 2.568 220 E HA 0.289 4.641 4.350 0.003 0.000 0.262 220 E C -2.062 174.640 176.600 0.169 0.000 0.961 220 E CA -1.015 55.477 56.400 0.155 0.000 0.945 220 E CB 0.032 29.783 29.700 0.086 0.000 0.924 220 E HN 0.322 nan 8.360 nan 0.000 0.467 221 P HA -0.018 nan 4.420 nan 0.000 0.269 221 P C 0.257 177.436 177.300 -0.203 0.000 1.217 221 P CA 0.025 62.921 63.100 -0.341 0.000 0.783 221 P CB 0.528 32.050 31.700 -0.297 0.000 0.898 222 G N 0.621 109.260 108.800 -0.270 0.000 2.535 222 G HA2 0.275 4.236 3.960 0.003 0.000 0.282 222 G HA3 0.275 4.236 3.960 0.003 0.000 0.282 222 G C 1.100 175.953 174.900 -0.078 0.000 1.350 222 G CA -0.600 44.417 45.100 -0.139 0.000 1.039 222 G HN 0.599 nan 8.290 nan 0.000 0.509 223 I N -2.509 118.046 120.570 -0.025 0.000 2.546 223 I HA 0.179 4.350 4.170 0.003 0.000 0.255 223 I C -0.048 176.084 176.117 0.024 0.000 1.163 223 I CA 0.871 62.178 61.300 0.012 0.000 1.457 223 I CB -0.205 37.819 38.000 0.041 0.000 1.092 223 I HN 0.411 nan 8.210 nan 0.000 0.434 224 D N 0.264 120.695 120.400 0.051 0.000 2.710 224 D HA 0.289 4.930 4.640 0.003 0.000 0.276 224 D C -1.018 175.296 176.300 0.023 0.000 1.267 224 D CA -0.705 53.306 54.000 0.019 0.000 0.772 224 D CB 1.162 41.969 40.800 0.011 0.000 1.299 224 D HN 0.024 nan 8.370 nan 0.000 0.421 225 R N -0.031 120.463 120.500 -0.010 0.000 2.265 225 R HA 0.602 4.943 4.340 0.003 0.000 0.319 225 R C 0.032 176.338 176.300 0.010 0.000 1.006 225 R CA -0.404 55.695 56.100 -0.002 0.000 0.880 225 R CB 1.026 31.317 30.300 -0.016 0.000 1.077 225 R HN 0.449 nan 8.270 nan 0.000 0.454 226 R N 2.638 123.156 120.500 0.031 0.000 2.888 226 R HA 0.611 4.952 4.340 0.003 0.000 0.264 226 R C -2.774 173.563 176.300 0.062 0.000 1.045 226 R CA -2.504 53.603 56.100 0.011 0.000 0.962 226 R CB 0.623 30.887 30.300 -0.060 0.000 1.210 226 R HN 0.282 nan 8.270 nan 0.000 0.479 227 P HA -0.049 nan 4.420 nan 0.000 0.266 227 P C -1.265 176.133 177.300 0.163 0.000 1.195 227 P CA 0.096 63.247 63.100 0.086 0.000 0.768 227 P CB 0.215 31.934 31.700 0.031 0.000 0.838 228 F N 2.773 122.748 119.950 0.041 0.000 2.388 228 F HA 0.421 4.949 4.527 0.002 0.000 0.358 228 F C 1.066 176.896 175.800 0.050 0.000 1.122 228 F CA 0.060 58.096 58.000 0.060 0.000 1.056 228 F CB 1.252 40.299 39.000 0.079 0.000 1.155 228 F HN 0.209 nan 8.300 nan 0.000 0.461 229 S N 3.377 118.755 115.700 -0.538 0.000 2.591 229 S HA 0.328 4.799 4.470 0.003 0.000 0.235 229 S C 0.146 174.366 174.600 -0.634 0.000 1.074 229 S CA 0.709 58.635 58.200 -0.457 0.000 0.925 229 S CB -0.242 62.832 63.200 -0.210 0.000 0.818 229 S HN 0.846 nan 8.310 nan 0.000 0.535 230 S N -0.488 114.826 115.700 -0.643 0.000 2.611 230 S HA 0.415 4.887 4.470 0.003 0.000 0.268 230 S C 0.267 174.783 174.600 -0.140 0.000 1.156 230 S CA -0.317 57.655 58.200 -0.381 0.000 0.817 230 S CB 0.602 63.701 63.200 -0.169 0.000 1.122 230 S HN 0.320 nan 8.310 nan 0.000 0.466 231 L N 0.687 121.931 121.223 0.034 0.000 2.042 231 L HA -0.080 4.261 4.340 0.003 0.000 0.210 231 L C 1.698 178.641 176.870 0.122 0.000 1.076 231 L CA 2.228 57.161 54.840 0.155 0.000 0.749 231 L CB -0.562 41.561 42.059 0.106 0.000 0.893 231 L HN 0.812 nan 8.230 nan 0.000 0.432 232 D N -0.722 119.708 120.400 0.050 0.000 2.097 232 D HA -0.233 4.409 4.640 0.003 0.000 0.195 232 D C 2.107 178.441 176.300 0.057 0.000 0.989 232 D CA 1.257 55.280 54.000 0.039 0.000 0.827 232 D CB -0.140 40.662 40.800 0.003 0.000 0.966 232 D HN 0.323 nan 8.370 nan 0.000 0.456 233 Q N 0.375 120.194 119.800 0.032 0.000 2.096 233 Q HA -0.108 4.233 4.340 0.003 0.000 0.204 233 Q C 1.940 178.005 176.000 0.109 0.000 0.982 233 Q CA 1.885 57.710 55.803 0.037 0.000 0.850 233 Q CB -0.666 28.061 28.738 -0.019 0.000 0.901 233 Q HN 0.162 nan 8.270 nan 0.000 0.422 234 T N -0.386 114.276 114.554 0.179 0.000 2.708 234 T HA -0.111 4.240 4.350 0.003 0.000 0.266 234 T C 1.747 176.645 174.700 0.331 0.000 1.037 234 T CA 1.526 63.813 62.100 0.312 0.000 1.146 234 T CB -0.367 68.787 68.868 0.477 0.000 0.865 234 T HN 0.123 nan 8.240 nan 0.000 0.435 235 V N 1.855 121.951 119.914 0.304 0.000 2.427 235 V HA -0.134 3.987 4.120 0.003 0.000 0.248 235 V C 2.282 178.526 176.094 0.249 0.000 1.051 235 V CA 1.589 64.067 62.300 0.296 0.000 1.048 235 V CB -0.545 31.406 31.823 0.213 0.000 0.666 235 V HN 0.402 nan 8.190 nan 0.000 0.456 236 D N 0.062 120.571 120.400 0.182 0.000 2.097 236 D HA -0.141 4.500 4.640 0.003 0.000 0.197 236 D C 2.228 178.651 176.300 0.204 0.000 0.984 236 D CA 1.227 55.325 54.000 0.164 0.000 0.826 236 D CB -0.184 40.667 40.800 0.086 0.000 0.973 236 D HN 0.525 nan 8.370 nan 0.000 0.460 237 E N -0.015 120.291 120.200 0.177 0.000 2.118 237 E HA -0.148 4.204 4.350 0.003 0.000 0.195 237 E C 2.202 178.999 176.600 0.328 0.000 0.992 237 E CA 0.830 57.325 56.400 0.158 0.000 0.804 237 E CB -0.075 29.639 29.700 0.024 0.000 0.741 237 E HN 0.282 nan 8.360 nan 0.000 0.458 238 M N -0.229 119.604 119.600 0.388 0.000 2.067 238 M HA -0.142 4.340 4.480 0.003 0.000 0.260 238 M C 2.184 178.613 176.300 0.216 0.000 1.069 238 M CA 1.393 56.870 55.300 0.295 0.000 1.117 238 M CB -0.331 32.385 32.600 0.193 0.000 1.334 238 M HN 0.104 nan 8.290 nan 0.000 0.407 239 F N 1.676 121.690 119.950 0.106 0.000 2.069 239 F HA -0.268 4.261 4.527 0.004 0.000 0.298 239 F C 1.899 177.723 175.800 0.041 0.000 1.113 239 F CA 1.944 59.978 58.000 0.058 0.000 1.214 239 F CB -0.356 38.671 39.000 0.044 0.000 0.978 239 F HN 0.139 nan 8.300 nan 0.000 0.474 240 D N -0.395 120.118 120.400 0.188 0.000 2.133 240 D HA -0.182 4.460 4.640 0.003 0.000 0.195 240 D C 2.291 178.577 176.300 -0.024 0.000 0.997 240 D CA 2.069 56.108 54.000 0.065 0.000 0.840 240 D CB -0.826 40.038 40.800 0.108 0.000 0.947 240 D HN 0.305 nan 8.370 nan 0.000 0.452 241 T N 0.967 115.548 114.554 0.044 0.000 2.746 241 T HA -0.059 4.293 4.350 0.003 0.000 0.267 241 T C 2.215 176.879 174.700 -0.060 0.000 1.039 241 T CA 0.427 62.555 62.100 0.047 0.000 1.142 241 T CB -0.266 68.730 68.868 0.212 0.000 0.866 241 T HN 0.141 nan 8.240 nan 0.000 0.444 242 L N 0.449 121.588 121.223 -0.139 0.000 2.043 242 L HA -0.122 4.220 4.340 0.003 0.000 0.212 242 L C 2.506 179.191 176.870 -0.309 0.000 1.075 242 L CA 1.306 56.010 54.840 -0.227 0.000 0.752 242 L CB -0.682 41.193 42.059 -0.307 0.000 0.891 242 L HN 0.285 nan 8.230 nan 0.000 0.432 243 L N -0.482 120.528 121.223 -0.355 0.000 1.988 243 L HA -0.175 4.166 4.340 0.003 0.000 0.207 243 L C 2.655 179.427 176.870 -0.164 0.000 1.071 243 L CA 1.499 56.163 54.840 -0.293 0.000 0.744 243 L CB -0.770 41.122 42.059 -0.279 0.000 0.893 243 L HN 0.261 nan 8.230 nan 0.000 0.433 244 V N -2.684 117.168 119.914 -0.104 0.000 2.667 244 V HA -0.079 4.043 4.120 0.003 0.000 0.252 244 V C 1.275 177.350 176.094 -0.031 0.000 1.065 244 V CA 1.693 63.963 62.300 -0.050 0.000 1.083 244 V CB -0.641 31.168 31.823 -0.023 0.000 0.692 244 V HN 0.419 nan 8.190 nan 0.000 0.468 245 N N 1.025 119.699 118.700 -0.044 0.000 2.238 245 N HA 0.281 5.022 4.740 0.003 0.000 0.222 245 N C 1.513 177.012 175.510 -0.017 0.000 1.133 245 N CA 0.807 53.844 53.050 -0.022 0.000 0.854 245 N CB 0.634 39.103 38.487 -0.030 0.000 1.041 245 N HN 0.571 nan 8.380 nan 0.000 0.510 246 G N -0.401 108.368 108.800 -0.051 0.000 2.403 246 G HA2 -0.134 3.827 3.960 0.003 0.000 0.216 246 G HA3 -0.134 3.827 3.960 0.003 0.000 0.216 246 G C 0.695 175.648 174.900 0.088 0.000 1.154 246 G CA 0.154 45.234 45.100 -0.034 0.000 0.784 246 G HN 0.328 nan 8.290 nan 0.000 0.538 247 S N -0.145 115.584 115.700 0.049 0.000 2.516 247 S HA 0.415 4.886 4.470 0.003 0.000 0.282 247 S C -1.225 173.462 174.600 0.146 0.000 1.286 247 S CA -0.468 57.768 58.200 0.061 0.000 1.066 247 S CB 0.227 63.466 63.200 0.066 0.000 0.884 247 S HN 0.301 nan 8.310 nan 0.000 0.491 248 Y N 4.523 124.731 120.300 -0.155 0.000 2.390 248 Y HA 0.377 4.929 4.550 0.003 0.000 0.324 248 Y C -1.555 174.188 175.900 -0.262 0.000 1.151 248 Y CA -0.934 57.104 58.100 -0.103 0.000 1.053 248 Y CB 0.917 39.352 38.460 -0.042 0.000 1.277 248 Y HN 0.850 nan 8.280 nan 0.000 0.432 249 H N 5.568 124.405 119.070 -0.388 0.000 2.505 249 H HA 0.813 5.371 4.556 0.003 0.000 0.338 249 H C -0.429 174.525 175.328 -0.623 0.000 1.057 249 H CA -0.793 55.023 56.048 -0.386 0.000 1.202 249 H CB 1.156 30.813 29.762 -0.175 0.000 1.466 249 H HN 0.625 nan 8.280 nan 0.000 0.499 250 R N 1.326 121.564 120.500 -0.437 0.000 2.716 250 R HA 0.420 4.761 4.340 0.003 0.000 0.271 250 R C -1.594 174.590 176.300 -0.194 0.000 1.028 250 R CA -0.785 55.090 56.100 -0.375 0.000 0.883 250 R CB 0.181 30.151 30.300 -0.550 0.000 1.250 250 R HN 0.503 nan 8.270 nan 0.000 0.465 251 T N 2.385 116.848 114.554 -0.151 0.000 2.744 251 T HA 0.552 4.903 4.350 0.003 0.000 0.291 251 T C 0.098 174.698 174.700 -0.166 0.000 0.957 251 T CA -0.481 61.543 62.100 -0.127 0.000 1.002 251 T CB 0.504 69.308 68.868 -0.106 0.000 0.919 251 T HN 0.302 nan 8.240 nan 0.000 0.468 252 L N 3.035 124.133 121.223 -0.208 0.000 2.341 252 L HA 0.633 4.975 4.340 0.003 0.000 0.267 252 L C 0.338 176.898 176.870 -0.516 0.000 1.009 252 L CA -1.205 53.401 54.840 -0.390 0.000 0.819 252 L CB 1.905 43.685 42.059 -0.465 0.000 1.323 252 L HN 0.365 nan 8.230 nan 0.000 0.425 253 R N 1.502 121.647 120.500 -0.592 0.000 2.460 253 R HA 0.668 5.009 4.340 0.003 0.000 0.303 253 R C -1.586 174.410 176.300 -0.506 0.000 0.968 253 R CA -0.600 55.267 56.100 -0.388 0.000 0.889 253 R CB 1.722 31.863 30.300 -0.266 0.000 1.123 253 R HN 0.258 nan 8.270 nan 0.000 0.455 254 F N 0.768 120.931 119.950 0.354 0.000 2.563 254 F HA 0.303 4.832 4.527 0.003 0.000 0.316 254 F C -0.050 176.028 175.800 0.463 0.000 1.076 254 F CA -1.130 57.119 58.000 0.415 0.000 0.921 254 F CB 1.291 40.413 39.000 0.204 0.000 1.209 254 F HN 0.422 nan 8.300 nan 0.000 0.462 255 W N 4.343 125.841 121.300 0.329 0.000 2.419 255 W HA 0.124 4.785 4.660 0.002 0.000 0.312 255 W C -0.578 175.897 176.519 -0.074 0.000 1.323 255 W CA -0.030 57.179 57.345 -0.227 0.000 1.293 255 W CB 0.796 29.992 29.460 -0.441 0.000 1.324 255 W HN 0.442 nan 8.180 nan 0.000 0.512 256 D N 6.543 126.509 120.400 -0.722 0.000 2.380 256 D HA -0.043 4.599 4.640 0.003 0.000 0.230 256 D C 0.687 176.419 176.300 -0.947 0.000 1.154 256 D CA -0.300 53.306 54.000 -0.657 0.000 0.859 256 D CB 0.388 40.884 40.800 -0.506 0.000 1.045 256 D HN 0.475 nan 8.370 nan 0.000 0.495 257 Y N 2.111 122.165 120.300 -0.410 0.000 2.516 257 Y HA 0.090 4.642 4.550 0.003 0.000 0.291 257 Y C 1.760 177.660 175.900 0.001 0.000 1.131 257 Y CA 0.402 58.441 58.100 -0.101 0.000 1.281 257 Y CB -0.298 38.310 38.460 0.248 0.000 1.013 257 Y HN 0.304 nan 8.280 nan 0.000 0.554 258 Q N 0.257 119.812 119.800 -0.408 0.000 2.096 258 Q HA -0.128 4.214 4.340 0.003 0.000 0.197 258 Q C 1.788 177.698 176.000 -0.151 0.000 0.964 258 Q CA 1.497 57.175 55.803 -0.208 0.000 0.838 258 Q CB -0.016 28.534 28.738 -0.313 0.000 0.906 258 Q HN 0.494 nan 8.270 nan 0.000 0.444 259 Q N -0.929 118.704 119.800 -0.278 0.000 2.402 259 Q HA 0.128 4.470 4.340 0.003 0.000 0.206 259 Q C 0.447 176.261 176.000 -0.310 0.000 0.919 259 Q CA 0.641 56.295 55.803 -0.249 0.000 0.923 259 Q CB 0.918 29.499 28.738 -0.263 0.000 1.048 259 Q HN 0.485 nan 8.270 nan 0.000 0.515 260 G N 0.740 109.216 108.800 -0.540 0.000 2.256 260 G HA2 -0.241 3.721 3.960 0.003 0.000 0.272 260 G HA3 -0.241 3.721 3.960 0.003 0.000 0.272 260 G C -0.116 174.184 174.900 -1.000 0.000 1.076 260 G CA 0.393 45.034 45.100 -0.765 0.000 0.882 260 G HN 0.495 nan 8.290 nan 0.000 0.497 261 S N -1.988 112.824 115.700 -1.481 0.000 2.596 261 S HA 0.695 5.166 4.470 0.003 0.000 0.270 261 S C -0.530 173.392 174.600 -1.130 0.000 1.155 261 S CA -1.134 56.411 58.200 -1.091 0.000 0.827 261 S CB 1.142 64.098 63.200 -0.408 0.000 1.130 261 S HN 0.715 nan 8.310 nan 0.000 0.467 262 W N 1.075 122.216 121.300 -0.265 0.000 2.238 262 W HA 0.536 5.198 4.660 0.002 0.000 0.321 262 W C 0.508 176.968 176.519 -0.097 0.000 1.293 262 W CA 0.184 57.503 57.345 -0.043 0.000 1.204 262 W CB 0.700 30.218 29.460 0.097 0.000 1.167 262 W HN 0.729 nan 8.180 nan 0.000 0.553 263 Q N 3.150 123.069 119.800 0.199 0.000 2.368 263 Q HA 0.190 4.532 4.340 0.003 0.000 0.263 263 Q C -0.472 175.600 176.000 0.119 0.000 1.009 263 Q CA -0.293 55.571 55.803 0.102 0.000 0.818 263 Q CB 0.785 29.555 28.738 0.053 0.000 1.239 263 Q HN 0.411 nan 8.270 nan 0.000 0.464 264 E N 2.136 122.371 120.200 0.058 0.000 2.383 264 E HA 0.468 4.820 4.350 0.003 0.000 0.264 264 E C -0.568 176.042 176.600 0.016 0.000 1.050 264 E CA 0.266 56.665 56.400 -0.003 0.000 0.896 264 E CB 0.825 30.513 29.700 -0.020 0.000 0.982 264 E HN 0.675 nan 8.360 nan 0.000 0.424 265 E N 2.632 122.828 120.200 -0.007 0.000 2.343 265 E HA 0.093 4.445 4.350 0.003 0.000 0.286 265 E C -1.106 175.496 176.600 0.004 0.000 0.915 265 E CA -0.743 55.681 56.400 0.038 0.000 0.784 265 E CB 1.692 31.481 29.700 0.148 0.000 1.251 265 E HN 0.424 nan 8.360 nan 0.000 0.407 266 Q N 1.682 121.482 119.800 0.001 0.000 2.293 266 Q HA 0.219 4.561 4.340 0.003 0.000 0.263 266 Q C -0.663 175.340 176.000 0.005 0.000 1.002 266 Q CA 0.241 56.036 55.803 -0.014 0.000 0.910 266 Q CB 0.616 29.349 28.738 -0.009 0.000 1.185 266 Q HN 0.665 nan 8.270 nan 0.000 0.401 267 Q N 2.164 121.953 119.800 -0.019 0.000 2.365 267 Q HA 0.453 4.795 4.340 0.003 0.000 0.269 267 Q C -1.096 174.855 176.000 -0.083 0.000 1.061 267 Q CA -0.658 55.138 55.803 -0.012 0.000 0.816 267 Q CB 2.444 31.204 28.738 0.036 0.000 1.325 267 Q HN 0.496 nan 8.270 nan 0.000 0.446 268 T N 2.047 116.549 114.554 -0.085 0.000 2.807 268 T HA 0.371 4.723 4.350 0.003 0.000 0.279 268 T C -0.525 174.089 174.700 -0.143 0.000 0.993 268 T CA -0.748 61.230 62.100 -0.205 0.000 0.970 268 T CB 1.114 69.876 68.868 -0.176 0.000 0.950 268 T HN 0.219 nan 8.240 nan 0.000 0.441 269 K N 3.056 123.367 120.400 -0.149 0.000 2.183 269 K HA 0.361 4.683 4.320 0.003 0.000 0.274 269 K C -0.013 176.571 176.600 -0.026 0.000 1.009 269 K CA -0.976 55.294 56.287 -0.028 0.000 0.888 269 K CB 1.005 33.550 32.500 0.075 0.000 1.078 269 K HN 0.413 nan 8.250 nan 0.000 0.459 270 Q N 2.986 122.800 119.800 0.025 0.000 2.230 270 Q HA 0.320 4.662 4.340 0.003 0.000 0.248 270 Q C -2.216 173.828 176.000 0.072 0.000 0.915 270 Q CA -2.133 53.687 55.803 0.027 0.000 0.900 270 Q CB 0.940 29.688 28.738 0.017 0.000 1.229 270 Q HN 0.425 nan 8.270 nan 0.000 0.439 271 P HA 0.127 nan 4.420 nan 0.000 0.274 271 P C -0.149 177.063 177.300 -0.147 0.000 1.237 271 P CA -0.301 62.722 63.100 -0.128 0.000 0.793 271 P CB 0.717 32.348 31.700 -0.114 0.000 0.977 272 L N 1.492 122.536 121.223 -0.298 0.000 2.485 272 L HA 0.069 4.411 4.340 0.003 0.000 0.275 272 L C 1.111 177.916 176.870 -0.109 0.000 1.207 272 L CA 0.707 55.439 54.840 -0.179 0.000 0.855 272 L CB -0.402 41.516 42.059 -0.234 0.000 1.114 272 L HN 0.382 nan 8.230 nan 0.000 0.485 273 Q N 1.047 120.817 119.800 -0.050 0.000 2.456 273 Q HA 0.285 4.626 4.340 0.003 0.000 0.283 273 Q C -0.866 175.133 176.000 -0.003 0.000 1.084 273 Q CA -0.822 54.966 55.803 -0.025 0.000 0.801 273 Q CB 2.300 31.028 28.738 -0.016 0.000 1.434 273 Q HN 0.611 nan 8.270 nan 0.000 0.419 274 S N -0.262 115.442 115.700 0.006 0.000 2.563 274 S HA 0.237 4.708 4.470 0.003 0.000 0.294 274 S C 1.082 175.687 174.600 0.008 0.000 1.279 274 S CA 1.719 59.927 58.200 0.013 0.000 1.069 274 S CB -0.312 62.896 63.200 0.013 0.000 0.828 274 S HN 0.915 nan 8.310 nan 0.000 0.497 275 G N 4.177 112.983 108.800 0.010 0.000 2.213 275 G HA2 -0.188 3.773 3.960 0.003 0.000 0.236 275 G HA3 -0.188 3.773 3.960 0.003 0.000 0.236 275 G C -0.228 174.675 174.900 0.006 0.000 0.991 275 G CA 0.098 45.202 45.100 0.006 0.000 0.629 275 G HN 0.705 nan 8.290 nan 0.000 0.517 276 D N 1.017 121.421 120.400 0.007 0.000 2.414 276 D HA 0.468 5.109 4.640 0.003 0.000 0.242 276 D C 0.978 177.281 176.300 0.005 0.000 1.129 276 D CA 0.258 54.262 54.000 0.006 0.000 0.885 276 D CB 0.530 41.333 40.800 0.005 0.000 1.198 276 D HN 0.439 nan 8.370 nan 0.000 0.437 277 R N 0.502 121.001 120.500 -0.002 0.000 2.407 277 R HA 0.592 4.934 4.340 0.003 0.000 0.303 277 R C -0.423 175.864 176.300 -0.021 0.000 0.981 277 R CA -0.923 55.171 56.100 -0.010 0.000 0.905 277 R CB 1.599 31.891 30.300 -0.013 0.000 1.099 277 R HN 0.267 nan 8.270 nan 0.000 0.459 278 V N 0.005 119.901 119.914 -0.030 0.000 3.007 278 V HA 0.620 4.742 4.120 0.003 0.000 0.311 278 V C -0.329 175.704 176.094 -0.102 0.000 1.120 278 V CA -1.079 61.192 62.300 -0.047 0.000 0.980 278 V CB 2.005 33.824 31.823 -0.006 0.000 1.033 278 V HN 0.629 nan 8.190 nan 0.000 0.429 279 I N 2.871 123.339 120.570 -0.170 0.000 2.353 279 I HA 0.737 4.908 4.170 0.003 0.000 0.293 279 I C 0.523 176.539 176.117 -0.168 0.000 0.992 279 I CA -0.464 60.665 61.300 -0.285 0.000 1.268 279 I CB 1.715 39.379 38.000 -0.561 0.000 1.387 279 I HN 0.971 nan 8.210 nan 0.000 0.478 280 A N 7.175 129.934 122.820 -0.102 0.000 2.303 280 A HA 0.701 5.023 4.320 0.003 0.000 0.320 280 A C -1.049 176.528 177.584 -0.011 0.000 1.192 280 A CA -0.460 51.586 52.037 0.015 0.000 0.821 280 A CB 1.112 20.212 19.000 0.167 0.000 1.188 280 A HN 0.596 nan 8.150 nan 0.000 0.492 281 L N 3.873 125.099 121.223 0.006 0.000 2.319 281 L HA 0.640 4.982 4.340 0.003 0.000 0.281 281 L C -1.114 175.812 176.870 0.093 0.000 1.005 281 L CA -0.221 54.629 54.840 0.016 0.000 0.828 281 L CB 1.684 43.735 42.059 -0.013 0.000 1.227 281 L HN 0.338 nan 8.230 nan 0.000 0.415 282 V N 5.217 125.190 119.914 0.099 0.000 2.318 282 V HA 0.387 4.509 4.120 0.003 0.000 0.271 282 V C -0.123 176.065 176.094 0.156 0.000 1.030 282 V CA -0.483 61.901 62.300 0.139 0.000 0.844 282 V CB 0.821 32.695 31.823 0.086 0.000 1.015 282 V HN 0.862 nan 8.190 nan 0.000 0.460 283 N N 4.304 123.130 118.700 0.210 0.000 2.424 283 N HA 0.195 4.937 4.740 0.003 0.000 0.271 283 N C -0.196 175.436 175.510 0.203 0.000 0.985 283 N CA -0.294 52.890 53.050 0.224 0.000 0.921 283 N CB 1.002 39.608 38.487 0.199 0.000 1.149 283 N HN 0.705 nan 8.380 nan 0.000 0.492 284 N N 3.516 122.305 118.700 0.148 0.000 2.452 284 N HA 0.006 4.748 4.740 0.003 0.000 0.266 284 N C 0.388 175.962 175.510 0.108 0.000 1.209 284 N CA -0.545 52.576 53.050 0.119 0.000 0.929 284 N CB 0.473 38.990 38.487 0.050 0.000 1.063 284 N HN 0.483 nan 8.380 nan 0.000 0.472 285 L N 3.224 124.515 121.223 0.115 0.000 2.552 285 L HA 0.209 4.550 4.340 0.003 0.000 0.227 285 L C 1.656 178.573 176.870 0.079 0.000 1.146 285 L CA 0.923 55.814 54.840 0.085 0.000 0.858 285 L CB -0.566 41.532 42.059 0.066 0.000 0.969 285 L HN 0.960 nan 8.230 nan 0.000 0.451 286 G N -2.193 106.648 108.800 0.069 0.000 3.819 286 G HA2 0.017 3.978 3.960 0.003 0.000 0.210 286 G HA3 0.017 3.978 3.960 0.003 0.000 0.210 286 G C 0.665 175.586 174.900 0.035 0.000 1.018 286 G CA 0.190 45.321 45.100 0.051 0.000 0.882 286 G HN 0.263 nan 8.290 nan 0.000 0.377 287 A N 0.820 123.664 122.820 0.040 0.000 2.605 287 A HA 0.651 4.972 4.320 0.003 0.000 0.292 287 A C 0.462 178.068 177.584 0.036 0.000 1.055 287 A CA 0.809 52.864 52.037 0.029 0.000 0.969 287 A CB 0.212 19.224 19.000 0.019 0.000 1.236 287 A HN 0.353 nan 8.150 nan 0.000 0.534 288 T N 3.273 117.857 114.554 0.050 0.000 2.817 288 T HA 0.441 4.793 4.350 0.003 0.000 0.293 288 T C -2.652 172.069 174.700 0.035 0.000 0.964 288 T CA -0.757 61.375 62.100 0.052 0.000 1.085 288 T CB 0.981 69.898 68.868 0.081 0.000 0.921 288 T HN 0.135 nan 8.240 nan 0.000 0.502 289 P HA 0.078 nan 4.420 nan 0.000 0.268 289 P C 0.885 178.208 177.300 0.039 0.000 1.205 289 P CA -0.479 62.643 63.100 0.036 0.000 0.771 289 P CB 0.478 32.202 31.700 0.040 0.000 0.858 290 L N 3.797 125.052 121.223 0.053 0.000 2.079 290 L HA -0.235 4.107 4.340 0.003 0.000 0.210 290 L C 2.118 179.077 176.870 0.149 0.000 1.081 290 L CA 2.500 57.388 54.840 0.079 0.000 0.752 290 L CB -1.391 40.735 42.059 0.112 0.000 0.896 290 L HN 0.444 nan 8.230 nan 0.000 0.433 291 S N -1.120 114.669 115.700 0.148 0.000 2.374 291 S HA -0.282 4.189 4.470 0.003 0.000 0.227 291 S C 1.829 176.512 174.600 0.138 0.000 1.037 291 S CA 1.519 59.821 58.200 0.170 0.000 1.024 291 S CB -0.910 62.346 63.200 0.093 0.000 0.861 291 S HN 0.660 nan 8.310 nan 0.000 0.456 292 E N 1.279 121.516 120.200 0.062 0.000 2.153 292 E HA -0.028 4.323 4.350 0.003 0.000 0.194 292 E C 2.059 178.617 176.600 -0.070 0.000 0.988 292 E CA 1.216 57.620 56.400 0.007 0.000 0.811 292 E CB -0.404 29.292 29.700 -0.007 0.000 0.746 292 E HN 0.543 nan 8.360 nan 0.000 0.466 293 L N -0.280 120.888 121.223 -0.092 0.000 2.141 293 L HA -0.177 4.164 4.340 0.003 0.000 0.209 293 L C 2.047 178.797 176.870 -0.200 0.000 1.094 293 L CA 1.070 55.788 54.840 -0.203 0.000 0.763 293 L CB -0.453 41.482 42.059 -0.205 0.000 0.908 293 L HN 0.213 nan 8.230 nan 0.000 0.437 294 Y N 0.249 120.552 120.300 0.004 0.000 2.242 294 Y HA -0.131 4.421 4.550 0.004 0.000 0.291 294 Y C 2.626 178.562 175.900 0.060 0.000 1.137 294 Y CA 1.168 59.300 58.100 0.054 0.000 1.181 294 Y CB -0.621 37.861 38.460 0.038 0.000 0.989 294 Y HN 0.132 nan 8.280 nan 0.000 0.527 295 G N -0.600 108.282 108.800 0.136 0.000 2.418 295 G HA2 -0.220 3.742 3.960 0.003 0.000 0.217 295 G HA3 -0.220 3.742 3.960 0.003 0.000 0.217 295 G C 1.752 176.660 174.900 0.014 0.000 1.158 295 G CA 1.270 46.409 45.100 0.066 0.000 0.771 295 G HN 0.262 nan 8.290 nan 0.000 0.545 296 V N -0.189 119.686 119.914 -0.066 0.000 2.295 296 V HA -0.211 3.910 4.120 0.003 0.000 0.246 296 V C 2.295 178.394 176.094 0.008 0.000 1.049 296 V CA 1.795 64.031 62.300 -0.108 0.000 1.024 296 V CB -0.687 30.911 31.823 -0.375 0.000 0.648 296 V HN 0.462 nan 8.190 nan 0.000 0.447 297 Y N 1.680 121.934 120.300 -0.077 0.000 2.224 297 Y HA -0.267 4.281 4.550 -0.003 0.000 0.289 297 Y C 2.490 178.389 175.900 -0.001 0.000 1.146 297 Y CA 1.992 60.072 58.100 -0.033 0.000 1.182 297 Y CB -0.494 37.939 38.460 -0.045 0.000 0.983 297 Y HN 0.393 nan 8.280 nan 0.000 0.524 298 N N 0.232 118.950 118.700 0.030 0.000 2.069 298 N HA -0.239 4.503 4.740 0.003 0.000 0.191 298 N C 1.985 177.426 175.510 -0.116 0.000 1.031 298 N CA 1.698 54.724 53.050 -0.041 0.000 0.852 298 N CB -0.301 38.206 38.487 0.034 0.000 1.018 298 N HN 0.184 nan 8.380 nan 0.000 0.423 299 R N 0.227 120.677 120.500 -0.084 0.000 2.075 299 R HA 0.037 4.379 4.340 0.003 0.000 0.232 299 R C 2.070 178.269 176.300 -0.168 0.000 1.126 299 R CA 0.897 56.938 56.100 -0.098 0.000 0.963 299 R CB -1.143 29.133 30.300 -0.040 0.000 0.858 299 R HN 0.394 nan 8.270 nan 0.000 0.435 300 L N 0.748 121.872 121.223 -0.165 0.000 2.042 300 L HA -0.163 4.179 4.340 0.003 0.000 0.210 300 L C 2.057 178.737 176.870 -0.317 0.000 1.076 300 L CA 2.706 57.426 54.840 -0.200 0.000 0.749 300 L CB -1.186 40.821 42.059 -0.087 0.000 0.893 300 L HN 0.528 nan 8.230 nan 0.000 0.432 301 T N -4.787 109.522 114.554 -0.409 0.000 2.720 301 T HA -0.198 4.153 4.350 0.003 0.000 0.268 301 T C 1.797 176.344 174.700 -0.256 0.000 1.037 301 T CA 1.872 63.753 62.100 -0.366 0.000 1.144 301 T CB -1.305 67.317 68.868 -0.411 0.000 0.864 301 T HN 0.411 nan 8.240 nan 0.000 0.444 302 T N 1.894 116.308 114.554 -0.233 0.000 2.684 302 T HA -0.077 4.274 4.350 0.003 0.000 0.267 302 T C 2.232 176.777 174.700 -0.258 0.000 1.036 302 T CA 1.173 63.156 62.100 -0.196 0.000 1.148 302 T CB -0.218 68.556 68.868 -0.157 0.000 0.863 302 T HN 0.282 nan 8.240 nan 0.000 0.436 303 R N 0.607 120.866 120.500 -0.403 0.000 2.092 303 R HA 0.079 4.421 4.340 0.003 0.000 0.231 303 R C 2.745 178.631 176.300 -0.690 0.000 1.119 303 R CA 0.651 56.349 56.100 -0.670 0.000 0.970 303 R CB -1.561 28.057 30.300 -1.137 0.000 0.864 303 R HN 0.419 nan 8.270 nan 0.000 0.440 304 C N 0.794 119.793 119.300 -0.502 0.000 2.429 304 C HA -0.109 4.353 4.460 0.003 0.000 0.277 304 C C 2.819 177.759 174.990 -0.082 0.000 1.262 304 C CA 0.771 59.696 59.018 -0.155 0.000 1.733 304 C CB -0.780 26.921 27.740 -0.066 0.000 2.010 304 C HN 0.544 nan 8.230 nan 0.000 0.483 305 Q N 0.215 119.943 119.800 -0.120 0.000 2.050 305 Q HA -0.238 4.104 4.340 0.003 0.000 0.202 305 Q C 2.267 178.232 176.000 -0.058 0.000 0.980 305 Q CA 1.624 57.382 55.803 -0.075 0.000 0.840 305 Q CB -0.146 28.541 28.738 -0.084 0.000 0.898 305 Q HN 0.695 nan 8.270 nan 0.000 0.424 306 Q N -0.519 119.230 119.800 -0.085 0.000 2.124 306 Q HA -0.136 4.206 4.340 0.003 0.000 0.202 306 Q C 1.838 177.833 176.000 -0.009 0.000 0.977 306 Q CA 1.337 57.108 55.803 -0.054 0.000 0.850 306 Q CB -0.113 28.579 28.738 -0.076 0.000 0.901 306 Q HN 0.431 nan 8.270 nan 0.000 0.429 307 A N -0.044 122.788 122.820 0.020 0.000 2.167 307 A HA 0.244 4.565 4.320 0.003 0.000 0.214 307 A C 1.515 179.139 177.584 0.067 0.000 1.151 307 A CA 0.829 52.927 52.037 0.101 0.000 0.735 307 A CB -0.290 18.881 19.000 0.285 0.000 0.802 307 A HN 0.474 nan 8.150 nan 0.000 0.467 308 G N -1.326 107.495 108.800 0.034 0.000 2.137 308 G HA2 -0.191 3.771 3.960 0.003 0.000 0.237 308 G HA3 -0.191 3.771 3.960 0.003 0.000 0.237 308 G C -0.057 174.860 174.900 0.028 0.000 1.002 308 G CA 0.255 45.369 45.100 0.023 0.000 0.702 308 G HN 0.443 nan 8.290 nan 0.000 0.515 309 L N 0.938 122.187 121.223 0.043 0.000 2.307 309 L HA 0.602 4.944 4.340 0.003 0.000 0.282 309 L C 0.368 177.249 176.870 0.017 0.000 1.051 309 L CA -0.604 54.261 54.840 0.043 0.000 0.804 309 L CB 1.725 43.839 42.059 0.091 0.000 1.197 309 L HN 0.093 nan 8.230 nan 0.000 0.431 310 T N 3.746 118.305 114.554 0.010 0.000 2.758 310 T HA 0.495 4.847 4.350 0.003 0.000 0.285 310 T C 0.066 174.764 174.700 -0.002 0.000 0.981 310 T CA -0.315 61.785 62.100 -0.001 0.000 0.965 310 T CB 0.819 69.685 68.868 -0.003 0.000 0.927 310 T HN 0.275 nan 8.240 nan 0.000 0.448 311 I N 3.669 124.238 120.570 -0.001 0.000 2.322 311 I HA 0.155 4.326 4.170 0.003 0.000 0.292 311 I C 1.328 177.446 176.117 0.001 0.000 1.060 311 I CA -0.311 60.994 61.300 0.008 0.000 1.309 311 I CB 0.955 38.980 38.000 0.042 0.000 1.415 311 I HN 0.648 nan 8.210 nan 0.000 0.492 312 E N 5.652 125.831 120.200 -0.035 0.000 2.166 312 E HA 0.152 4.503 4.350 0.003 0.000 0.192 312 E C 0.385 176.949 176.600 -0.060 0.000 0.967 312 E CA 0.698 57.072 56.400 -0.043 0.000 0.840 312 E CB 0.514 30.178 29.700 -0.060 0.000 0.795 312 E HN 0.504 nan 8.360 nan 0.000 0.470 313 R N 0.733 121.158 120.500 -0.125 0.000 2.774 313 R HA 0.384 4.726 4.340 0.003 0.000 0.272 313 R C -0.650 175.553 176.300 -0.160 0.000 1.000 313 R CA -0.735 55.269 56.100 -0.160 0.000 0.906 313 R CB 1.435 31.523 30.300 -0.353 0.000 1.227 313 R HN 0.122 nan 8.270 nan 0.000 0.468 314 N N -0.305 118.332 118.700 -0.105 0.000 2.329 314 N HA 0.577 5.319 4.740 0.003 0.000 0.282 314 N C -1.669 173.803 175.510 -0.065 0.000 1.198 314 N CA -0.834 52.149 53.050 -0.112 0.000 0.790 314 N CB 1.482 39.865 38.487 -0.174 0.000 1.579 314 N HN 0.317 nan 8.380 nan 0.000 0.475 315 L N 0.791 121.971 121.223 -0.072 0.000 2.410 315 L HA 0.666 5.008 4.340 0.003 0.000 0.270 315 L C -1.555 175.302 176.870 -0.022 0.000 0.983 315 L CA -0.615 54.210 54.840 -0.025 0.000 0.822 315 L CB 1.575 43.577 42.059 -0.095 0.000 1.285 315 L HN 0.781 nan 8.230 nan 0.000 0.409 316 I N 3.985 124.590 120.570 0.058 0.000 2.500 316 I HA 0.827 4.999 4.170 0.003 0.000 0.286 316 I C 0.257 176.467 176.117 0.155 0.000 1.063 316 I CA -0.209 61.078 61.300 -0.021 0.000 1.062 316 I CB 1.713 39.450 38.000 -0.438 0.000 1.223 316 I HN 0.699 nan 8.210 nan 0.000 0.435 317 G N 4.173 113.082 108.800 0.180 0.000 2.350 317 G HA2 0.443 4.405 3.960 0.003 0.000 0.276 317 G HA3 0.443 4.405 3.960 0.003 0.000 0.276 317 G C -1.815 173.021 174.900 -0.106 0.000 1.313 317 G CA -0.187 44.910 45.100 -0.004 0.000 0.903 317 G HN 0.725 nan 8.290 nan 0.000 0.490 318 A N -0.308 122.285 122.820 -0.378 0.000 2.621 318 A HA 0.732 5.054 4.320 0.003 0.000 0.329 318 A C -0.128 177.237 177.584 -0.365 0.000 1.458 318 A CA -0.294 51.604 52.037 -0.232 0.000 1.052 318 A CB -0.282 18.628 19.000 -0.149 0.000 1.142 318 A HN 0.792 nan 8.150 nan 0.000 0.523 319 Y N 0.535 120.911 120.300 0.127 0.000 2.483 319 Y HA 0.242 4.793 4.550 0.002 0.000 0.258 319 Y C 0.880 176.904 175.900 0.207 0.000 1.083 319 Y CA -0.042 58.183 58.100 0.207 0.000 1.283 319 Y CB 1.221 39.812 38.460 0.217 0.000 1.178 319 Y HN 0.642 nan 8.280 nan 0.000 0.515 320 C N 2.122 121.564 119.300 0.236 0.000 3.102 320 C HA 0.535 4.997 4.460 0.003 0.000 0.363 320 C C 0.028 175.077 174.990 0.099 0.000 1.048 320 C CA -0.327 58.778 59.018 0.143 0.000 1.330 320 C CB -1.097 26.692 27.740 0.083 0.000 1.771 320 C HN 0.439 nan 8.230 nan 0.000 0.526 321 T N 1.072 115.705 114.554 0.130 0.000 2.889 321 T HA 0.729 5.081 4.350 0.003 0.000 0.278 321 T C 0.084 174.914 174.700 0.216 0.000 0.995 321 T CA -0.482 61.697 62.100 0.132 0.000 0.966 321 T CB 1.747 70.676 68.868 0.100 0.000 1.237 321 T HN 0.900 nan 8.240 nan 0.000 0.591 322 S N 0.574 116.391 115.700 0.195 0.000 2.359 322 S HA 0.482 4.954 4.470 0.003 0.000 0.148 322 S C 0.398 175.168 174.600 0.283 0.000 1.610 322 S CA -0.643 57.722 58.200 0.277 0.000 1.274 322 S CB -1.674 61.593 63.200 0.112 0.000 1.380 322 S HN 0.843 nan 8.310 nan 0.000 0.380 323 L N 0.944 122.301 121.223 0.224 0.000 5.891 323 L HA -0.292 4.050 4.340 0.003 0.000 0.053 323 L C 0.800 177.705 176.870 0.058 0.000 2.528 323 L CA 1.772 56.661 54.840 0.083 0.000 1.612 323 L CB -0.794 41.281 42.059 0.027 0.000 2.817 323 L HN 0.646 nan 8.230 nan 0.000 0.990 324 D N 0.376 120.797 120.400 0.034 0.000 2.491 324 D HA 0.175 4.816 4.640 0.003 0.000 0.228 324 D C 0.433 176.742 176.300 0.016 0.000 1.183 324 D CA -0.101 53.908 54.000 0.015 0.000 0.827 324 D CB -0.002 40.793 40.800 -0.008 0.000 0.989 324 D HN 0.465 nan 8.370 nan 0.000 0.494 325 M N 1.059 120.683 119.600 0.040 0.000 2.238 325 M HA 0.082 4.563 4.480 0.003 0.000 0.350 325 M C -0.673 175.651 176.300 0.039 0.000 1.321 325 M CA 0.393 55.712 55.300 0.032 0.000 1.097 325 M CB 0.561 33.200 32.600 0.065 0.000 1.713 325 M HN -0.204 nan 8.290 nan 0.000 0.455 326 T N 5.160 119.731 114.554 0.027 0.000 2.782 326 T HA 0.651 5.002 4.350 0.003 0.000 0.298 326 T C 0.139 174.878 174.700 0.064 0.000 0.944 326 T CA -0.068 62.057 62.100 0.041 0.000 1.001 326 T CB 0.192 69.070 68.868 0.018 0.000 0.932 326 T HN 0.929 nan 8.240 nan 0.000 0.524 327 G N 2.421 111.284 108.800 0.105 0.000 2.340 327 G HA2 0.600 4.562 3.960 0.003 0.000 0.299 327 G HA3 0.600 4.562 3.960 0.003 0.000 0.299 327 G C -1.928 173.116 174.900 0.240 0.000 1.291 327 G CA -0.958 44.222 45.100 0.133 0.000 0.841 327 G HN 0.640 nan 8.290 nan 0.000 0.500 328 F N -0.785 119.176 119.950 0.017 0.000 2.686 328 F HA 0.875 5.405 4.527 0.004 0.000 0.311 328 F C -0.266 175.541 175.800 0.013 0.000 1.128 328 F CA -0.697 57.318 58.000 0.024 0.000 0.946 328 F CB 1.681 40.703 39.000 0.036 0.000 1.336 328 F HN 0.957 nan 8.300 nan 0.000 0.457 329 S N 1.226 116.976 115.700 0.084 0.000 2.600 329 S HA 0.855 5.326 4.470 0.003 0.000 0.300 329 S C -1.236 173.460 174.600 0.159 0.000 1.087 329 S CA -0.776 57.405 58.200 -0.031 0.000 0.965 329 S CB 2.011 65.188 63.200 -0.039 0.000 1.089 329 S HN 0.764 nan 8.310 nan 0.000 0.496 330 I N 1.426 122.054 120.570 0.095 0.000 2.406 330 I HA 0.422 4.593 4.170 0.003 0.000 0.290 330 I C -0.612 175.551 176.117 0.076 0.000 0.999 330 I CA -0.331 61.058 61.300 0.149 0.000 1.124 330 I CB 2.344 40.466 38.000 0.204 0.000 1.289 330 I HN 0.659 nan 8.210 nan 0.000 0.441 331 T N 7.139 121.736 114.554 0.072 0.000 2.824 331 T HA 0.609 4.961 4.350 0.003 0.000 0.282 331 T C -0.464 174.259 174.700 0.038 0.000 0.993 331 T CA -0.482 61.640 62.100 0.036 0.000 0.967 331 T CB 1.241 70.113 68.868 0.007 0.000 0.960 331 T HN 0.262 nan 8.240 nan 0.000 0.441 332 L N 3.866 125.117 121.223 0.047 0.000 2.356 332 L HA 0.660 5.002 4.340 0.003 0.000 0.277 332 L C -1.084 175.813 176.870 0.044 0.000 0.996 332 L CA -1.111 53.756 54.840 0.045 0.000 0.822 332 L CB 1.761 43.858 42.059 0.063 0.000 1.256 332 L HN 0.379 nan 8.230 nan 0.000 0.413 333 L N 4.359 125.571 121.223 -0.018 0.000 2.343 333 L HA 0.423 4.764 4.340 0.003 0.000 0.278 333 L C -0.154 176.695 176.870 -0.035 0.000 0.996 333 L CA -0.334 54.484 54.840 -0.037 0.000 0.831 333 L CB 1.470 43.473 42.059 -0.094 0.000 1.232 333 L HN 0.465 nan 8.230 nan 0.000 0.413 334 K N 4.615 125.018 120.400 0.005 0.000 2.412 334 K HA 0.505 4.826 4.320 0.003 0.000 0.281 334 K C -0.738 175.848 176.600 -0.024 0.000 1.027 334 K CA -0.124 56.163 56.287 0.000 0.000 0.989 334 K CB 0.531 33.050 32.500 0.031 0.000 0.935 334 K HN 0.630 nan 8.250 nan 0.000 0.475 335 V N 0.330 120.226 119.914 -0.030 0.000 3.160 335 V HA 0.640 4.762 4.120 0.003 0.000 0.310 335 V C -1.261 174.824 176.094 -0.015 0.000 1.181 335 V CA -0.889 61.393 62.300 -0.030 0.000 1.047 335 V CB 1.975 33.762 31.823 -0.060 0.000 1.068 335 V HN 0.998 nan 8.190 nan 0.000 0.441 336 D N -1.025 119.372 120.400 -0.004 0.000 2.732 336 D HA 0.420 5.061 4.640 0.003 0.000 0.292 336 D C 0.286 176.593 176.300 0.012 0.000 1.135 336 D CA -0.377 53.624 54.000 0.003 0.000 1.071 336 D CB 0.635 41.438 40.800 0.005 0.000 1.457 336 D HN 0.358 nan 8.370 nan 0.000 0.547 337 D N -0.239 120.170 120.400 0.015 0.000 2.133 337 D HA -0.165 4.477 4.640 0.003 0.000 0.195 337 D C 1.468 177.789 176.300 0.034 0.000 0.997 337 D CA 1.529 55.542 54.000 0.023 0.000 0.840 337 D CB 0.006 40.818 40.800 0.020 0.000 0.947 337 D HN 0.516 nan 8.370 nan 0.000 0.452 338 E N -0.246 119.972 120.200 0.030 0.000 2.077 338 E HA -0.107 4.245 4.350 0.003 0.000 0.193 338 E C 2.151 178.782 176.600 0.052 0.000 0.989 338 E CA 1.447 57.869 56.400 0.036 0.000 0.800 338 E CB -0.115 29.601 29.700 0.027 0.000 0.746 338 E HN 0.201 nan 8.360 nan 0.000 0.452 339 T N 0.811 115.394 114.554 0.048 0.000 2.777 339 T HA -0.076 4.276 4.350 0.003 0.000 0.266 339 T C 1.858 176.626 174.700 0.113 0.000 1.040 339 T CA 0.740 62.880 62.100 0.067 0.000 1.141 339 T CB -0.197 68.692 68.868 0.036 0.000 0.868 339 T HN 0.075 nan 8.240 nan 0.000 0.444 340 L N 0.756 122.031 121.223 0.088 0.000 2.131 340 L HA -0.089 4.253 4.340 0.003 0.000 0.210 340 L C 2.983 179.958 176.870 0.175 0.000 1.092 340 L CA 1.109 56.025 54.840 0.126 0.000 0.759 340 L CB -0.615 41.483 42.059 0.064 0.000 0.903 340 L HN 0.271 nan 8.230 nan 0.000 0.435 341 A N -0.087 122.806 122.820 0.122 0.000 1.968 341 A HA -0.080 4.242 4.320 0.003 0.000 0.217 341 A C 2.208 179.868 177.584 0.126 0.000 1.169 341 A CA 0.951 53.053 52.037 0.109 0.000 0.638 341 A CB -0.443 18.600 19.000 0.072 0.000 0.812 341 A HN 0.350 nan 8.150 nan 0.000 0.446 342 L N -1.765 119.540 121.223 0.136 0.000 2.093 342 L HA -0.177 4.165 4.340 0.003 0.000 0.208 342 L C 2.580 179.576 176.870 0.209 0.000 1.085 342 L CA 1.127 56.048 54.840 0.137 0.000 0.755 342 L CB -0.474 41.654 42.059 0.116 0.000 0.904 342 L HN 0.756 nan 8.230 nan 0.000 0.435 343 W N 1.750 123.100 121.300 0.083 0.000 2.355 343 W HA -0.207 4.452 4.660 -0.001 0.000 0.309 343 W C 1.637 178.305 176.519 0.249 0.000 1.206 343 W CA 1.572 59.003 57.345 0.144 0.000 1.284 343 W CB 0.001 29.505 29.460 0.074 0.000 1.145 343 W HN 0.240 nan 8.180 nan 0.000 0.502 344 D N 0.759 121.308 120.400 0.249 0.000 2.348 344 D HA 0.030 4.672 4.640 0.003 0.000 0.216 344 D C 0.937 177.351 176.300 0.190 0.000 0.970 344 D CA 0.759 54.843 54.000 0.140 0.000 0.889 344 D CB -0.450 40.414 40.800 0.107 0.000 0.912 344 D HN -0.048 nan 8.370 nan 0.000 0.524 345 A N 1.577 124.487 122.820 0.150 0.000 2.466 345 A HA 0.303 4.624 4.320 0.003 0.000 0.238 345 A C -2.168 175.424 177.584 0.014 0.000 1.074 345 A CA -0.925 51.159 52.037 0.079 0.000 0.774 345 A CB -0.176 18.844 19.000 0.034 0.000 1.015 345 A HN -0.074 nan 8.150 nan 0.000 0.498 346 P HA 0.185 nan 4.420 nan 0.000 0.265 346 P C -0.694 176.296 177.300 -0.517 0.000 1.187 346 P CA 0.351 63.298 63.100 -0.254 0.000 0.766 346 P CB 0.554 32.196 31.700 -0.097 0.000 0.820 347 V N 4.812 124.162 119.914 -0.939 0.000 2.711 347 V HA 0.342 4.464 4.120 0.003 0.000 0.304 347 V C -1.376 174.167 176.094 -0.918 0.000 1.097 347 V CA -0.436 61.352 62.300 -0.853 0.000 0.906 347 V CB 1.443 32.657 31.823 -1.016 0.000 1.015 347 V HN 0.542 nan 8.190 nan 0.000 0.427 348 H N 5.033 123.961 119.070 -0.236 0.000 2.675 348 H HA 0.509 5.066 4.556 0.003 0.000 0.258 348 H C -0.065 175.194 175.328 -0.116 0.000 1.271 348 H CA 0.175 56.131 56.048 -0.154 0.000 1.462 348 H CB 1.424 31.129 29.762 -0.094 0.000 1.467 348 H HN 0.822 nan 8.280 nan 0.000 0.501 349 T N -1.287 113.237 114.554 -0.050 0.000 2.906 349 T HA 0.288 4.639 4.350 0.003 0.000 0.295 349 T C -2.080 172.576 174.700 -0.072 0.000 1.075 349 T CA -2.252 59.816 62.100 -0.054 0.000 1.005 349 T CB 2.837 71.686 68.868 -0.030 0.000 1.136 349 T HN -0.076 nan 8.240 nan 0.000 0.498 350 P HA -0.032 nan 4.420 nan 0.000 0.216 350 P C 1.288 178.528 177.300 -0.100 0.000 1.150 350 P CA 1.608 64.582 63.100 -0.209 0.000 0.843 350 P CB -0.108 31.262 31.700 -0.548 0.000 0.787 351 A N -2.119 120.635 122.820 -0.110 0.000 2.063 351 A HA 0.203 4.524 4.320 0.003 0.000 0.211 351 A C 0.894 178.587 177.584 0.182 0.000 1.177 351 A CA 0.459 52.495 52.037 -0.001 0.000 0.759 351 A CB -0.172 18.739 19.000 -0.149 0.000 0.857 351 A HN 0.091 nan 8.150 nan 0.000 0.468 352 L N 0.416 121.699 121.223 0.099 0.000 2.376 352 L HA 0.479 4.821 4.340 0.003 0.000 0.275 352 L C -1.146 175.572 176.870 -0.254 0.000 0.987 352 L CA -0.635 54.174 54.840 -0.052 0.000 0.828 352 L CB 1.882 43.785 42.059 -0.259 0.000 1.249 352 L HN 0.249 nan 8.230 nan 0.000 0.409 353 N N 3.552 122.149 118.700 -0.171 0.000 2.533 353 N HA 0.594 5.336 4.740 0.003 0.000 0.289 353 N C -1.747 173.783 175.510 0.033 0.000 1.103 353 N CA -0.462 52.501 53.050 -0.144 0.000 0.877 353 N CB 1.346 39.866 38.487 0.055 0.000 1.419 353 N HN 0.491 nan 8.380 nan 0.000 0.517 354 W N 2.202 123.399 121.300 -0.171 0.000 3.146 354 W HA 0.793 5.459 4.660 0.011 0.000 0.319 354 W C -0.260 176.150 176.519 -0.181 0.000 1.258 354 W CA -1.330 55.939 57.345 -0.126 0.000 1.189 354 W CB 0.143 29.529 29.460 -0.124 0.000 1.412 354 W HN 0.438 nan 8.180 nan 0.000 0.567 355 G N 0.000 108.948 108.800 0.246 0.000 5.446 355 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 355 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 355 G CA 0.000 45.222 45.100 0.204 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925