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 1sie_1_A DATA FIRST_RESID 17 DATA SEQUENCE KACPRPAPVP KLLIKGGMEV LDLVTGPDSV TEIEAFLNPR MGQPPTPESL DATA SEQUENCE TEGGQYYGWS RGINLATSDT EDSPGNNTLP TWSMAKLQLP MLNEDLTCDT DATA SEQUENCE LQMWEAVSVK TEVVGSGSLL DVHGFNKPTD TVNTKGISTP VEGSQYHVFA DATA SEQUENCE VGGEPLDLQG LVTDARTKYK EEGVVTIKTI TKKDMVNKDQ VLNPISKAKL DATA SEQUENCE DKDGMYPVEI WHPDPAKNEN TRYFGNYTGG TTTPPVLQFT NTLTTVLLDE DATA SEQUENCE NGVGPLCKGE GLYLSCVDIM GWRVTRNYDV HHWRGLPRYF KITLRKRWVK DATA SEQUENCE NPYPMASLIS SLFNNMLPQV QGQPMEGENT QVEEVRVYDG TEPVPGDPDM DATA SEQUENCE TRYVDRFGKT KTVFPG 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.601 176.600 0.001 0.000 0.988 17 K CA 0.000 56.288 56.287 0.001 0.000 0.838 17 K CB 0.000 32.501 32.500 0.001 0.000 1.064 18 A N -0.092 122.728 122.820 0.001 0.000 4.978 18 A HA 0.613 4.933 4.320 -0.000 0.000 0.137 18 A C -1.432 176.153 177.584 0.002 0.000 0.956 18 A CA -0.067 51.971 52.037 0.002 0.000 1.577 18 A CB 0.765 19.767 19.000 0.002 0.000 2.444 18 A HN 0.210 nan 8.150 nan 0.000 1.089 19 C N 1.154 120.456 119.300 0.002 0.000 2.898 19 C HA 0.845 5.305 4.460 -0.000 0.000 0.304 19 C C -2.349 172.642 174.990 0.002 0.000 1.237 19 C CA -0.710 58.309 59.018 0.002 0.000 1.529 19 C CB 1.153 28.894 27.740 0.002 0.000 2.021 19 C HN 0.777 nan 8.230 nan 0.000 0.474 20 P HA 0.633 nan 4.420 nan 0.000 0.290 20 P C -1.630 175.671 177.300 0.002 0.000 1.283 20 P CA -0.514 62.587 63.100 0.002 0.000 0.869 20 P CB 0.904 32.605 31.700 0.002 0.000 1.100 21 R N 1.311 121.813 120.500 0.003 0.000 2.358 21 R HA 0.573 4.913 4.340 -0.000 0.000 0.309 21 R C -2.390 173.912 176.300 0.003 0.000 1.026 21 R CA -1.655 54.447 56.100 0.003 0.000 0.909 21 R CB -0.140 30.162 30.300 0.004 0.000 1.153 21 R HN 0.254 nan 8.270 nan 0.000 0.515 22 P HA 0.007 nan 4.420 nan 0.000 0.270 22 P C -0.286 177.016 177.300 0.004 0.000 1.221 22 P CA -0.279 62.822 63.100 0.003 0.000 0.788 22 P CB 0.477 32.179 31.700 0.003 0.000 0.904 23 A N 2.268 125.090 122.820 0.004 0.000 2.483 23 A HA 0.332 4.652 4.320 -0.000 0.000 0.238 23 A C -1.974 175.613 177.584 0.006 0.000 1.070 23 A CA -0.676 51.363 52.037 0.004 0.000 0.770 23 A CB -1.220 17.782 19.000 0.004 0.000 1.008 23 A HN 0.416 nan 8.150 nan 0.000 0.497 24 P HA 0.514 nan 4.420 nan 0.000 0.280 24 P C -0.972 176.334 177.300 0.009 0.000 1.244 24 P CA -0.119 62.986 63.100 0.008 0.000 0.784 24 P CB 1.232 32.937 31.700 0.009 0.000 0.913 25 V N 3.763 123.682 119.914 0.010 0.000 3.114 25 V HA 0.431 4.551 4.120 -0.000 0.000 0.308 25 V C -2.233 173.869 176.094 0.012 0.000 1.168 25 V CA -1.523 60.783 62.300 0.010 0.000 1.015 25 V CB 2.107 33.935 31.823 0.008 0.000 1.050 25 V HN 0.590 nan 8.190 nan 0.000 0.433 26 P HA 0.204 nan 4.420 nan 0.000 0.271 26 P C -0.889 176.420 177.300 0.015 0.000 1.226 26 P CA -0.315 62.794 63.100 0.016 0.000 0.765 26 P CB 0.450 32.161 31.700 0.018 0.000 0.835 27 K N 3.602 124.012 120.400 0.016 0.000 2.276 27 K HA 0.264 4.584 4.320 -0.000 0.000 0.283 27 K C -0.242 176.368 176.600 0.016 0.000 1.044 27 K CA -0.887 55.409 56.287 0.015 0.000 0.944 27 K CB 0.692 33.201 32.500 0.015 0.000 1.012 27 K HN 0.258 nan 8.250 nan 0.000 0.472 28 L N 4.567 125.799 121.223 0.014 0.000 2.397 28 L HA 0.132 4.472 4.340 -0.000 0.000 0.271 28 L C 0.189 177.068 176.870 0.015 0.000 1.148 28 L CA 0.158 55.006 54.840 0.014 0.000 0.825 28 L CB 0.610 42.676 42.059 0.012 0.000 1.117 28 L HN 0.929 nan 8.230 nan 0.000 0.456 29 L N 5.318 126.551 121.223 0.017 0.000 2.500 29 L HA 0.454 4.794 4.340 -0.000 0.000 0.219 29 L C 0.362 177.242 176.870 0.015 0.000 1.057 29 L CA 0.078 54.929 54.840 0.017 0.000 0.854 29 L CB 0.268 42.341 42.059 0.022 0.000 1.078 29 L HN 0.636 nan 8.230 nan 0.000 0.480 30 I N 0.304 120.882 120.570 0.014 0.000 2.714 30 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 30 I C -1.885 174.237 176.117 0.008 0.000 1.663 30 I CA -0.557 60.750 61.300 0.011 0.000 1.011 30 I CB 1.829 39.837 38.000 0.012 0.000 1.462 30 I HN 0.024 nan 8.210 nan 0.000 0.476 31 K N 5.895 126.299 120.400 0.006 0.000 2.444 31 K HA 0.991 5.311 4.320 -0.000 0.000 0.252 31 K C -0.467 176.134 176.600 0.002 0.000 0.993 31 K CA 0.100 56.389 56.287 0.003 0.000 0.847 31 K CB 2.571 35.074 32.500 0.006 0.000 1.340 31 K HN 1.034 nan 8.250 nan 0.000 0.446 32 G N 0.345 109.144 108.800 -0.001 0.000 2.350 32 G HA2 0.257 4.217 3.960 -0.000 0.000 0.085 32 G HA3 0.257 4.217 3.960 -0.000 0.000 0.085 32 G C -0.488 174.408 174.900 -0.007 0.000 1.159 32 G CA -0.296 44.803 45.100 -0.001 0.000 1.146 32 G HN 0.952 nan 8.290 nan 0.000 0.449 33 G N -1.507 107.287 108.800 -0.011 0.000 2.887 33 G HA2 0.544 4.504 3.960 -0.000 0.000 0.277 33 G HA3 0.544 4.504 3.960 -0.000 0.000 0.277 33 G C 1.174 176.055 174.900 -0.032 0.000 1.346 33 G CA 0.239 45.327 45.100 -0.020 0.000 1.058 33 G HN 0.418 nan 8.290 nan 0.000 0.535 34 M N 0.676 120.250 119.600 -0.044 0.000 2.116 34 M HA -0.159 4.321 4.480 -0.000 0.000 0.255 34 M C 2.610 178.888 176.300 -0.037 0.000 1.075 34 M CA 1.791 57.057 55.300 -0.056 0.000 1.087 34 M CB -1.195 31.367 32.600 -0.063 0.000 1.340 34 M HN 0.823 nan 8.290 nan 0.000 0.402 35 E N 0.459 120.645 120.200 -0.022 0.000 2.065 35 E HA -0.190 4.160 4.350 -0.000 0.000 0.201 35 E C 1.982 178.581 176.600 -0.002 0.000 1.016 35 E CA 2.105 58.500 56.400 -0.009 0.000 0.818 35 E CB -1.508 28.189 29.700 -0.005 0.000 0.749 35 E HN 0.368 nan 8.360 nan 0.000 0.453 36 V N 1.730 121.640 119.914 -0.006 0.000 2.311 36 V HA -0.339 3.781 4.120 -0.000 0.000 0.259 36 V C 2.729 178.832 176.094 0.014 0.000 1.086 36 V CA 2.326 64.627 62.300 0.001 0.000 1.078 36 V CB -0.860 30.959 31.823 -0.007 0.000 0.668 36 V HN 0.137 nan 8.190 nan 0.000 0.452 37 L N 0.158 121.386 121.223 0.008 0.000 2.034 37 L HA -0.273 4.067 4.340 -0.000 0.000 0.217 37 L C 2.157 179.074 176.870 0.079 0.000 1.077 37 L CA 2.354 57.220 54.840 0.044 0.000 0.769 37 L CB -1.303 40.772 42.059 0.026 0.000 0.890 37 L HN 0.370 nan 8.230 nan 0.000 0.435 38 D N -0.691 119.740 120.400 0.052 0.000 2.220 38 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 38 D C 1.027 177.354 176.300 0.045 0.000 1.001 38 D CA 0.667 54.695 54.000 0.047 0.000 0.875 38 D CB -0.420 40.397 40.800 0.028 0.000 0.921 38 D HN 0.118 nan 8.370 nan 0.000 0.454 39 L N 0.844 122.093 121.223 0.042 0.000 2.485 39 L HA 0.015 4.355 4.340 -0.000 0.000 0.275 39 L C -0.234 176.664 176.870 0.047 0.000 1.207 39 L CA -0.213 54.650 54.840 0.038 0.000 0.855 39 L CB 0.739 42.818 42.059 0.033 0.000 1.114 39 L HN -0.219 nan 8.230 nan 0.000 0.485 40 V N 5.245 125.180 119.914 0.035 0.000 2.416 40 V HA -0.013 4.107 4.120 -0.000 0.000 0.260 40 V C 1.368 177.483 176.094 0.035 0.000 1.018 40 V CA 0.733 63.051 62.300 0.030 0.000 1.120 40 V CB -0.688 31.147 31.823 0.021 0.000 1.081 40 V HN 1.008 nan 8.190 nan 0.000 0.474 41 T N 2.009 116.593 114.554 0.049 0.000 3.400 41 T HA 0.275 4.625 4.350 -0.000 0.000 0.254 41 T C 1.339 176.058 174.700 0.032 0.000 1.153 41 T CA 0.277 62.415 62.100 0.063 0.000 1.012 41 T CB -0.566 68.386 68.868 0.140 0.000 0.994 41 T HN 1.222 nan 8.240 nan 0.000 0.555 42 G N 2.888 111.698 108.800 0.015 0.000 2.578 42 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.284 42 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.284 42 G C -1.447 173.442 174.900 -0.018 0.000 1.283 42 G CA 0.236 45.343 45.100 0.012 0.000 0.944 42 G HN 0.423 nan 8.290 nan 0.000 0.558 43 P HA 0.240 nan 4.420 nan 0.000 0.242 43 P C 0.311 177.584 177.300 -0.046 0.000 1.104 43 P CA 0.932 63.995 63.100 -0.061 0.000 0.987 43 P CB 0.849 32.569 31.700 0.032 0.000 1.076 44 D N 0.759 121.166 120.400 0.012 0.000 2.395 44 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 44 D C 0.983 177.304 176.300 0.035 0.000 1.146 44 D CA 0.261 54.275 54.000 0.024 0.000 0.830 44 D CB 0.038 40.863 40.800 0.042 0.000 0.958 44 D HN 0.224 nan 8.370 nan 0.000 0.501 45 S N -0.329 115.394 115.700 0.039 0.000 2.617 45 S HA 0.433 4.903 4.470 -0.000 0.000 0.259 45 S C 0.247 174.897 174.600 0.084 0.000 1.301 45 S CA -0.439 57.797 58.200 0.061 0.000 0.984 45 S CB 1.364 64.611 63.200 0.079 0.000 0.954 45 S HN -0.062 nan 8.310 nan 0.000 0.572 46 V N -0.127 119.836 119.914 0.081 0.000 3.087 46 V HA 0.641 4.761 4.120 -0.000 0.000 0.306 46 V C -0.771 175.351 176.094 0.047 0.000 1.187 46 V CA -0.881 61.464 62.300 0.076 0.000 0.999 46 V CB 2.080 33.932 31.823 0.048 0.000 1.049 46 V HN 1.070 nan 8.190 nan 0.000 0.431 47 T N 1.642 116.199 114.554 0.005 0.000 2.881 47 T HA 0.474 4.824 4.350 -0.000 0.000 0.291 47 T C -0.791 173.860 174.700 -0.081 0.000 0.990 47 T CA -0.550 61.512 62.100 -0.063 0.000 0.976 47 T CB 1.469 70.233 68.868 -0.175 0.000 0.970 47 T HN 0.719 nan 8.240 nan 0.000 0.438 48 E N 2.737 122.904 120.200 -0.055 0.000 2.197 48 E HA 0.552 4.902 4.350 -0.000 0.000 0.281 48 E C -0.597 175.961 176.600 -0.070 0.000 0.995 48 E CA -0.576 55.797 56.400 -0.044 0.000 0.808 48 E CB 1.491 31.186 29.700 -0.007 0.000 1.093 48 E HN 0.520 nan 8.360 nan 0.000 0.394 49 I N 2.585 123.104 120.570 -0.086 0.000 2.499 49 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 49 I C -0.632 175.411 176.117 -0.125 0.000 1.048 49 I CA -0.774 60.460 61.300 -0.111 0.000 1.062 49 I CB 1.945 39.854 38.000 -0.153 0.000 1.238 49 I HN 0.368 nan 8.210 nan 0.000 0.426 50 E N 4.368 124.482 120.200 -0.142 0.000 2.195 50 E HA 0.878 5.228 4.350 -0.000 0.000 0.271 50 E C -0.713 175.760 176.600 -0.210 0.000 0.923 50 E CA -0.469 55.757 56.400 -0.289 0.000 0.790 50 E CB 2.395 31.968 29.700 -0.212 0.000 1.155 50 E HN 0.722 nan 8.360 nan 0.000 0.402 51 A N 1.544 124.216 122.820 -0.247 0.000 2.493 51 A HA 0.823 5.143 4.320 -0.000 0.000 0.300 51 A C -1.811 175.845 177.584 0.120 0.000 1.152 51 A CA -0.810 51.181 52.037 -0.077 0.000 0.643 51 A CB 0.853 19.730 19.000 -0.206 0.000 1.316 51 A HN 0.611 nan 8.150 nan 0.000 0.469 52 F N -2.162 117.755 119.950 -0.055 0.000 2.713 52 F HA 0.835 5.362 4.527 -0.000 0.000 0.311 52 F C -2.235 173.573 175.800 0.013 0.000 1.141 52 F CA -1.304 56.749 58.000 0.089 0.000 0.939 52 F CB 0.808 39.885 39.000 0.128 0.000 1.325 52 F HN 0.406 nan 8.300 nan 0.000 0.453 53 L N 2.311 123.674 121.223 0.234 0.000 2.365 53 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 53 L C -0.751 176.277 176.870 0.263 0.000 1.000 53 L CA -1.070 53.807 54.840 0.063 0.000 0.819 53 L CB 1.600 43.691 42.059 0.054 0.000 1.284 53 L HN 0.760 nan 8.230 nan 0.000 0.418 54 N N 3.856 122.670 118.700 0.191 0.000 2.479 54 N HA 0.387 5.127 4.740 -0.000 0.000 0.285 54 N C -2.305 173.237 175.510 0.053 0.000 1.075 54 N CA -1.208 51.946 53.050 0.173 0.000 0.967 54 N CB 1.079 39.698 38.487 0.221 0.000 1.137 54 N HN 0.375 nan 8.380 nan 0.000 0.472 55 P HA 0.008 nan 4.420 nan 0.000 0.263 55 P C -1.021 176.216 177.300 -0.105 0.000 1.345 55 P CA 0.316 63.376 63.100 -0.066 0.000 1.119 55 P CB 0.073 31.704 31.700 -0.116 0.000 1.363 56 R N 4.449 124.933 120.500 -0.026 0.000 3.657 56 R HA 0.300 4.640 4.340 -0.000 0.000 0.220 56 R C 0.639 176.933 176.300 -0.011 0.000 1.548 56 R CA -0.169 55.934 56.100 0.004 0.000 1.465 56 R CB -0.162 30.192 30.300 0.090 0.000 1.330 56 R HN 0.539 nan 8.270 nan 0.000 0.707 57 M N -0.618 118.942 119.600 -0.067 0.000 2.072 57 M HA 0.573 5.053 4.480 -0.000 0.000 0.331 57 M C 0.340 176.622 176.300 -0.030 0.000 1.004 57 M CA -0.321 54.908 55.300 -0.118 0.000 0.952 57 M CB 1.708 34.160 32.600 -0.246 0.000 1.511 57 M HN 0.457 nan 8.290 nan 0.000 0.422 58 G N 3.145 111.955 108.800 0.017 0.000 2.596 58 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.258 58 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.258 58 G C -0.412 174.598 174.900 0.183 0.000 1.207 58 G CA 0.361 45.532 45.100 0.119 0.000 0.954 58 G HN 1.070 nan 8.290 nan 0.000 0.551 59 Q N 4.110 124.069 119.800 0.265 0.000 2.263 59 Q HA 0.466 4.806 4.340 -0.000 0.000 0.289 59 Q C -1.432 174.785 176.000 0.361 0.000 1.061 59 Q CA -0.463 55.537 55.803 0.328 0.000 0.927 59 Q CB 0.805 29.822 28.738 0.465 0.000 1.154 59 Q HN 0.607 nan 8.270 nan 0.000 0.378 60 P HA 0.110 nan 4.420 nan 0.000 0.274 60 P C -2.288 175.166 177.300 0.256 0.000 1.256 60 P CA -1.240 62.031 63.100 0.285 0.000 0.795 60 P CB 0.780 32.577 31.700 0.162 0.000 1.038 61 P HA -0.238 nan 4.420 nan 0.000 0.211 61 P C 1.561 178.660 177.300 -0.334 0.000 1.179 61 P CA 2.540 65.251 63.100 -0.648 0.000 0.910 61 P CB -1.113 30.345 31.700 -0.404 0.000 0.785 62 T N -1.595 112.876 114.554 -0.139 0.000 2.582 62 T HA -0.191 4.159 4.350 -0.000 0.000 0.246 62 T C -1.341 173.326 174.700 -0.055 0.000 1.236 62 T CA 1.514 63.571 62.100 -0.071 0.000 1.125 62 T CB -3.137 65.721 68.868 -0.017 0.000 0.837 62 T HN 0.193 nan 8.240 nan 0.000 0.458 63 P HA 0.297 nan 4.420 nan 0.000 0.266 63 P C 0.458 177.734 177.300 -0.040 0.000 1.419 63 P CA 0.119 63.210 63.100 -0.014 0.000 1.112 63 P CB 0.174 31.884 31.700 0.017 0.000 1.438 64 E N 1.134 121.305 120.200 -0.048 0.000 2.150 64 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 64 E C 0.721 177.303 176.600 -0.030 0.000 0.985 64 E CA 0.503 56.871 56.400 -0.053 0.000 0.814 64 E CB 0.152 29.825 29.700 -0.045 0.000 0.752 64 E HN 0.328 nan 8.360 nan 0.000 0.466 65 S N 0.140 115.826 115.700 -0.023 0.000 2.549 65 S HA 0.051 4.521 4.470 -0.000 0.000 0.283 65 S C 0.744 175.326 174.600 -0.031 0.000 1.320 65 S CA -0.474 57.714 58.200 -0.019 0.000 1.058 65 S CB 0.443 63.633 63.200 -0.017 0.000 0.882 65 S HN 0.210 nan 8.310 nan 0.000 0.498 66 L N 4.623 125.831 121.223 -0.024 0.000 2.718 66 L HA 0.176 4.516 4.340 -0.000 0.000 0.242 66 L C 1.593 178.419 176.870 -0.072 0.000 1.203 66 L CA 0.085 54.901 54.840 -0.040 0.000 1.011 66 L CB -1.478 40.580 42.059 -0.001 0.000 1.250 66 L HN 0.867 nan 8.230 nan 0.000 0.437 67 T N -5.775 108.738 114.554 -0.069 0.000 3.176 67 T HA 0.084 4.434 4.350 -0.000 0.000 0.259 67 T C 1.432 176.092 174.700 -0.066 0.000 0.978 67 T CA -0.179 61.884 62.100 -0.062 0.000 1.050 67 T CB 0.170 69.022 68.868 -0.027 0.000 1.136 67 T HN 0.188 nan 8.240 nan 0.000 0.465 68 E N 1.368 121.540 120.200 -0.047 0.000 2.158 68 E HA 0.181 4.531 4.350 -0.000 0.000 0.191 68 E C 1.936 178.516 176.600 -0.034 0.000 0.982 68 E CA 0.809 57.194 56.400 -0.025 0.000 0.823 68 E CB -0.081 29.614 29.700 -0.008 0.000 0.766 68 E HN 0.642 nan 8.360 nan 0.000 0.468 69 G N -0.176 108.581 108.800 -0.071 0.000 3.324 69 G HA2 0.197 4.157 3.960 -0.000 0.000 0.251 69 G HA3 0.197 4.157 3.960 -0.000 0.000 0.251 69 G C 1.020 175.722 174.900 -0.329 0.000 1.072 69 G CA 0.048 45.104 45.100 -0.073 0.000 0.787 69 G HN 0.298 nan 8.290 nan 0.000 0.537 70 G N 0.848 109.402 108.800 -0.410 0.000 2.468 70 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.311 70 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.311 70 G C 0.540 175.024 174.900 -0.693 0.000 0.942 70 G CA 0.576 45.291 45.100 -0.642 0.000 0.893 70 G HN 0.514 nan 8.290 nan 0.000 0.513 71 Q N -2.316 117.316 119.800 -0.279 0.000 2.324 71 Q HA -0.212 4.128 4.340 -0.000 0.000 0.328 71 Q C 0.520 176.679 176.000 0.264 0.000 1.193 71 Q CA 0.981 56.805 55.803 0.036 0.000 1.059 71 Q CB -1.178 27.640 28.738 0.134 0.000 1.179 71 Q HN 0.741 nan 8.270 nan 0.000 0.294 72 Y N -0.690 119.819 120.300 0.348 0.000 2.449 72 Y HA 0.058 4.608 4.550 -0.000 0.000 0.254 72 Y C 0.503 176.748 175.900 0.574 0.000 1.140 72 Y CA -1.118 57.245 58.100 0.440 0.000 1.272 72 Y CB 0.034 38.689 38.460 0.326 0.000 1.114 72 Y HN 0.511 nan 8.280 nan 0.000 0.525 73 Y N 2.075 122.637 120.300 0.437 0.000 2.846 73 Y HA 0.281 4.830 4.550 -0.000 0.000 0.352 73 Y C 1.177 177.243 175.900 0.277 0.000 1.298 73 Y CA 0.906 59.182 58.100 0.293 0.000 1.634 73 Y CB -0.234 38.340 38.460 0.190 0.000 1.214 73 Y HN 0.396 nan 8.280 nan 0.000 0.529 74 G N 3.912 112.654 108.800 -0.096 0.000 2.141 74 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.164 74 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.164 74 G C -0.546 174.220 174.900 -0.223 0.000 1.009 74 G CA -0.253 44.657 45.100 -0.316 0.000 0.677 74 G HN 0.578 nan 8.290 nan 0.000 0.508 75 W N -0.551 120.797 121.300 0.081 0.000 2.959 75 W HA 0.620 5.280 4.660 -0.000 0.000 0.358 75 W C 0.077 176.700 176.519 0.173 0.000 1.228 75 W CA -0.002 57.431 57.345 0.148 0.000 1.183 75 W CB 1.185 30.765 29.460 0.201 0.000 1.467 75 W HN 0.266 nan 8.180 nan 0.000 0.578 76 S N 0.986 117.025 115.700 0.565 0.000 2.690 76 S HA 0.607 5.077 4.470 -0.000 0.000 0.291 76 S C 0.612 175.405 174.600 0.321 0.000 1.138 76 S CA -0.774 57.677 58.200 0.419 0.000 1.013 76 S CB 2.546 66.148 63.200 0.670 0.000 1.053 76 S HN 0.268 nan 8.310 nan 0.000 0.539 77 R N 0.438 121.020 120.500 0.137 0.000 0.725 77 R HA 0.358 4.698 4.340 -0.000 0.000 0.054 77 R C 1.314 177.280 176.300 -0.557 0.000 0.611 77 R CA 0.032 56.033 56.100 -0.165 0.000 2.152 77 R CB -0.739 29.544 30.300 -0.027 0.000 0.594 77 R HN 0.717 nan 8.270 nan 0.000 0.790 78 G N 0.639 109.186 108.800 -0.422 0.000 2.588 78 G HA2 0.322 4.282 3.960 -0.000 0.000 0.278 78 G HA3 0.322 4.282 3.960 -0.000 0.000 0.278 78 G C -0.257 174.513 174.900 -0.217 0.000 1.307 78 G CA -0.525 44.297 45.100 -0.463 0.000 1.016 78 G HN 0.223 nan 8.290 nan 0.000 0.503 79 I N 1.379 121.844 120.570 -0.175 0.000 2.460 79 I HA 0.149 4.319 4.170 -0.000 0.000 0.277 79 I C 0.318 176.367 176.117 -0.113 0.000 1.057 79 I CA -0.853 60.369 61.300 -0.130 0.000 1.179 79 I CB 0.334 38.201 38.000 -0.222 0.000 1.329 79 I HN 0.568 nan 8.210 nan 0.000 0.478 80 N N 5.404 124.069 118.700 -0.060 0.000 2.411 80 N HA 0.013 4.753 4.740 -0.000 0.000 0.282 80 N C 0.068 175.533 175.510 -0.075 0.000 1.322 80 N CA -0.289 52.730 53.050 -0.051 0.000 0.943 80 N CB 0.803 39.284 38.487 -0.010 0.000 1.266 80 N HN 0.388 nan 8.380 nan 0.000 0.486 81 L N 3.680 124.843 121.223 -0.101 0.000 2.506 81 L HA 0.483 4.823 4.340 -0.000 0.000 0.199 81 L C 0.410 177.222 176.870 -0.097 0.000 1.178 81 L CA 0.184 54.952 54.840 -0.120 0.000 0.868 81 L CB 0.449 42.425 42.059 -0.139 0.000 1.451 81 L HN 0.633 nan 8.230 nan 0.000 0.526 82 A N -1.321 121.438 122.820 -0.101 0.000 2.389 82 A HA 0.558 4.878 4.320 -0.000 0.000 0.293 82 A C 0.515 178.050 177.584 -0.081 0.000 1.186 82 A CA 0.188 52.172 52.037 -0.089 0.000 0.828 82 A CB 1.043 19.986 19.000 -0.095 0.000 1.369 82 A HN 0.667 nan 8.150 nan 0.000 0.446 83 T N -0.380 114.131 114.554 -0.071 0.000 3.031 83 T HA 0.386 4.736 4.350 -0.000 0.000 0.254 83 T C 0.553 175.216 174.700 -0.061 0.000 1.060 83 T CA 1.415 63.477 62.100 -0.062 0.000 1.135 83 T CB -0.089 68.747 68.868 -0.052 0.000 0.896 83 T HN 0.987 nan 8.240 nan 0.000 0.472 84 S N -1.103 114.560 115.700 -0.062 0.000 2.701 84 S HA 0.092 4.562 4.470 -0.000 0.000 0.267 84 S C -0.452 174.114 174.600 -0.058 0.000 1.034 84 S CA -0.309 57.856 58.200 -0.058 0.000 0.867 84 S CB 0.414 63.585 63.200 -0.048 0.000 1.123 84 S HN 0.174 nan 8.310 nan 0.000 0.470 85 D N 0.743 121.111 120.400 -0.053 0.000 2.254 85 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 85 D C 1.703 177.973 176.300 -0.050 0.000 0.998 85 D CA 2.490 56.460 54.000 -0.051 0.000 0.885 85 D CB 0.145 40.920 40.800 -0.042 0.000 0.915 85 D HN 0.435 nan 8.370 nan 0.000 0.460 86 T N -1.409 113.117 114.554 -0.047 0.000 2.732 86 T HA -0.122 4.228 4.350 -0.000 0.000 0.261 86 T C 0.642 175.311 174.700 -0.051 0.000 1.040 86 T CA 0.695 62.769 62.100 -0.044 0.000 1.145 86 T CB -0.081 68.765 68.868 -0.037 0.000 0.866 86 T HN 0.166 nan 8.240 nan 0.000 0.427 87 E N 0.657 120.824 120.200 -0.056 0.000 2.171 87 E HA 0.330 4.680 4.350 -0.000 0.000 0.271 87 E C -1.709 174.843 176.600 -0.079 0.000 0.916 87 E CA -0.557 55.806 56.400 -0.063 0.000 0.774 87 E CB 1.230 30.898 29.700 -0.053 0.000 1.128 87 E HN 0.176 nan 8.360 nan 0.000 0.403 88 D N 3.064 123.407 120.400 -0.096 0.000 2.429 88 D HA 0.121 4.761 4.640 -0.000 0.000 0.255 88 D C -1.479 174.740 176.300 -0.135 0.000 1.257 88 D CA -0.234 53.693 54.000 -0.123 0.000 0.890 88 D CB 0.959 41.664 40.800 -0.157 0.000 1.267 88 D HN 0.206 nan 8.370 nan 0.000 0.521 89 S N 2.826 118.470 115.700 -0.094 0.000 2.523 89 S HA 0.377 4.847 4.470 -0.000 0.000 0.275 89 S C -1.666 172.897 174.600 -0.062 0.000 1.281 89 S CA -1.248 56.909 58.200 -0.072 0.000 1.050 89 S CB 1.361 64.536 63.200 -0.041 0.000 0.937 89 S HN 0.234 nan 8.310 nan 0.000 0.492 90 P HA 0.213 nan 4.420 nan 0.000 0.209 90 P C 0.194 177.536 177.300 0.070 0.000 1.203 90 P CA 0.856 63.974 63.100 0.029 0.000 0.916 90 P CB -0.096 31.676 31.700 0.121 0.000 0.763 91 G N -0.051 108.799 108.800 0.083 0.000 2.897 91 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.436 91 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.436 91 G C 0.119 175.088 174.900 0.116 0.000 1.079 91 G CA -0.343 44.806 45.100 0.081 0.000 1.090 91 G HN 0.025 nan 8.290 nan 0.000 0.480 92 N N 0.656 119.425 118.700 0.114 0.000 2.661 92 N HA -0.097 4.643 4.740 -0.000 0.000 0.196 92 N C 1.689 177.272 175.510 0.122 0.000 1.129 92 N CA 1.460 54.582 53.050 0.120 0.000 0.938 92 N CB 0.036 38.584 38.487 0.101 0.000 0.966 92 N HN 0.783 nan 8.380 nan 0.000 0.450 93 N N -1.911 116.865 118.700 0.127 0.000 2.282 93 N HA 0.106 4.846 4.740 -0.000 0.000 0.240 93 N C -0.306 175.305 175.510 0.168 0.000 1.182 93 N CA 0.054 53.188 53.050 0.141 0.000 0.874 93 N CB 0.537 39.106 38.487 0.136 0.000 1.126 93 N HN -0.113 nan 8.380 nan 0.000 0.516 94 T N 0.568 115.241 114.554 0.199 0.000 3.339 94 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 94 T C -0.107 174.823 174.700 0.383 0.000 1.012 94 T CA -0.131 62.160 62.100 0.319 0.000 0.937 94 T CB 0.328 69.320 68.868 0.208 0.000 1.164 94 T HN 0.092 nan 8.240 nan 0.000 0.509 95 L N 3.526 124.875 121.223 0.210 0.000 2.490 95 L HA 0.350 4.690 4.340 -0.000 0.000 0.256 95 L C -2.438 174.407 176.870 -0.042 0.000 1.089 95 L CA -2.121 52.796 54.840 0.127 0.000 0.916 95 L CB 1.811 43.968 42.059 0.163 0.000 1.188 95 L HN -0.080 nan 8.230 nan 0.000 0.476 96 P HA 0.035 nan 4.420 nan 0.000 0.264 96 P C -0.396 176.795 177.300 -0.182 0.000 1.183 96 P CA 0.252 63.145 63.100 -0.344 0.000 0.763 96 P CB 0.872 32.138 31.700 -0.724 0.000 0.807 97 T N 0.066 114.557 114.554 -0.105 0.000 2.916 97 T HA 0.384 4.734 4.350 -0.000 0.000 0.292 97 T C -0.866 173.838 174.700 0.007 0.000 1.055 97 T CA -0.946 61.155 62.100 0.000 0.000 1.009 97 T CB 0.690 69.624 68.868 0.110 0.000 1.118 97 T HN 0.204 nan 8.240 nan 0.000 0.497 98 W N 2.487 123.859 121.300 0.120 0.000 2.417 98 W HA 0.346 5.006 4.660 -0.000 0.000 0.332 98 W C 0.310 176.880 176.519 0.085 0.000 1.413 98 W CA 0.076 57.483 57.345 0.104 0.000 1.299 98 W CB 0.328 29.834 29.460 0.077 0.000 1.304 98 W HN 0.639 nan 8.180 nan 0.000 0.565 99 S N 5.604 121.501 115.700 0.327 0.000 2.442 99 S HA 0.691 5.161 4.470 -0.000 0.000 0.297 99 S C -0.172 174.576 174.600 0.248 0.000 1.131 99 S CA -0.968 57.366 58.200 0.223 0.000 1.092 99 S CB 0.958 64.239 63.200 0.135 0.000 0.998 99 S HN 0.423 nan 8.310 nan 0.000 0.478 100 M N 1.387 121.074 119.600 0.145 0.000 3.079 100 M HA 1.019 5.499 4.480 -0.000 0.000 0.277 100 M C -1.153 175.137 176.300 -0.016 0.000 1.317 100 M CA -1.024 54.321 55.300 0.074 0.000 0.793 100 M CB 0.810 33.449 32.600 0.065 0.000 1.690 100 M HN 0.656 nan 8.290 nan 0.000 0.451 101 A N -0.043 122.735 122.820 -0.071 0.000 2.566 101 A HA 0.787 5.107 4.320 -0.000 0.000 0.290 101 A C -1.919 175.546 177.584 -0.199 0.000 1.071 101 A CA -0.850 51.106 52.037 -0.134 0.000 0.658 101 A CB 1.314 20.197 19.000 -0.195 0.000 1.285 101 A HN 0.985 nan 8.150 nan 0.000 0.427 102 K N 1.464 121.717 120.400 -0.245 0.000 2.535 102 K HA 0.508 4.828 4.320 -0.000 0.000 0.253 102 K C -1.390 175.014 176.600 -0.325 0.000 0.953 102 K CA -0.695 55.364 56.287 -0.381 0.000 0.863 102 K CB 0.800 33.015 32.500 -0.475 0.000 1.111 102 K HN 0.525 nan 8.250 nan 0.000 0.431 103 L N 3.824 124.847 121.223 -0.334 0.000 2.361 103 L HA 0.196 4.536 4.340 -0.000 0.000 0.278 103 L C 0.066 176.779 176.870 -0.262 0.000 1.113 103 L CA 0.289 54.967 54.840 -0.270 0.000 0.849 103 L CB 0.761 42.665 42.059 -0.259 0.000 1.155 103 L HN 0.687 nan 8.230 nan 0.000 0.452 104 Q N 3.350 123.030 119.800 -0.199 0.000 2.368 104 Q HA 0.433 4.773 4.340 -0.000 0.000 0.256 104 Q C -0.761 175.171 176.000 -0.115 0.000 0.980 104 Q CA -0.233 55.481 55.803 -0.148 0.000 0.887 104 Q CB 1.003 29.676 28.738 -0.108 0.000 1.221 104 Q HN 0.462 nan 8.270 nan 0.000 0.458 105 L N 5.787 126.953 121.223 -0.094 0.000 2.600 105 L HA 0.636 4.976 4.340 -0.000 0.000 0.221 105 L C -1.756 175.204 176.870 0.151 0.000 1.197 105 L CA -1.298 53.504 54.840 -0.064 0.000 0.838 105 L CB 0.232 42.125 42.059 -0.276 0.000 1.474 105 L HN 0.689 nan 8.230 nan 0.000 0.514 106 P HA 0.230 nan 4.420 nan 0.000 0.307 106 P C -1.288 176.169 177.300 0.261 0.000 1.307 106 P CA -0.632 62.628 63.100 0.267 0.000 0.814 106 P CB 1.229 33.080 31.700 0.251 0.000 1.311 107 M N 0.885 120.545 119.600 0.100 0.000 2.277 107 M HA 0.160 4.640 4.480 -0.000 0.000 0.350 107 M C -0.024 176.223 176.300 -0.088 0.000 1.180 107 M CA -0.585 54.719 55.300 0.008 0.000 1.103 107 M CB 0.659 33.264 32.600 0.009 0.000 1.577 107 M HN 0.168 nan 8.290 nan 0.000 0.459 108 L N 2.674 123.770 121.223 -0.212 0.000 2.537 108 L HA 0.276 4.616 4.340 -0.000 0.000 0.224 108 L C 1.074 177.836 176.870 -0.180 0.000 1.065 108 L CA 0.517 55.174 54.840 -0.305 0.000 0.860 108 L CB -0.818 40.870 42.059 -0.617 0.000 1.086 108 L HN 0.672 nan 8.230 nan 0.000 0.482 109 N N 0.813 119.449 118.700 -0.107 0.000 2.434 109 N HA 0.136 4.876 4.740 -0.000 0.000 0.266 109 N C 0.423 175.932 175.510 -0.002 0.000 1.223 109 N CA 0.782 53.818 53.050 -0.022 0.000 0.972 109 N CB 1.231 39.728 38.487 0.016 0.000 1.207 109 N HN 0.356 nan 8.380 nan 0.000 0.525 110 E N -0.920 119.295 120.200 0.025 0.000 1.898 110 E HA -0.057 4.293 4.350 -0.000 0.000 0.203 110 E C -1.088 175.527 176.600 0.024 0.000 1.004 110 E CA -0.279 56.132 56.400 0.017 0.000 1.292 110 E CB -0.482 29.225 29.700 0.011 0.000 3.886 110 E HN 0.389 nan 8.360 nan 0.000 0.918 111 D N 1.544 121.969 120.400 0.041 0.000 2.522 111 D HA 0.142 4.782 4.640 -0.000 0.000 0.218 111 D C 0.481 176.804 176.300 0.039 0.000 1.149 111 D CA -0.304 53.717 54.000 0.036 0.000 0.981 111 D CB 0.923 41.748 40.800 0.043 0.000 1.041 111 D HN 0.177 nan 8.370 nan 0.000 0.518 112 L N 2.883 124.123 121.223 0.028 0.000 2.551 112 L HA -0.012 4.328 4.340 -0.000 0.000 0.228 112 L C 2.276 179.165 176.870 0.030 0.000 1.153 112 L CA 1.379 56.240 54.840 0.035 0.000 0.851 112 L CB -0.757 41.308 42.059 0.011 0.000 0.959 112 L HN 0.571 nan 8.230 nan 0.000 0.451 113 T N -3.390 111.175 114.554 0.018 0.000 2.759 113 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 113 T C 1.144 175.848 174.700 0.008 0.000 1.042 113 T CA 1.059 63.165 62.100 0.009 0.000 1.140 113 T CB -0.923 67.945 68.868 0.001 0.000 0.864 113 T HN 0.350 nan 8.240 nan 0.000 0.455 114 C N 2.044 121.349 119.300 0.008 0.000 2.405 114 C HA 0.342 4.802 4.460 -0.000 0.000 0.365 114 C C 1.274 176.271 174.990 0.012 0.000 1.233 114 C CA -0.921 58.093 59.018 -0.007 0.000 2.230 114 C CB 0.179 27.893 27.740 -0.043 0.000 2.443 114 C HN 0.510 nan 8.230 nan 0.000 0.556 115 D N 2.479 122.878 120.400 -0.002 0.000 2.355 115 D HA 0.024 4.664 4.640 -0.000 0.000 0.253 115 D C -0.068 176.236 176.300 0.007 0.000 1.187 115 D CA 0.833 54.839 54.000 0.009 0.000 0.900 115 D CB 0.109 40.906 40.800 -0.006 0.000 0.915 115 D HN 0.620 nan 8.370 nan 0.000 0.516 116 T N 0.940 115.500 114.554 0.009 0.000 2.965 116 T HA 0.318 4.668 4.350 -0.000 0.000 0.306 116 T C -0.202 174.582 174.700 0.141 0.000 0.991 116 T CA -0.694 61.423 62.100 0.028 0.000 1.001 116 T CB 1.848 70.639 68.868 -0.129 0.000 0.984 116 T HN -0.181 nan 8.240 nan 0.000 0.446 117 L N 1.946 123.295 121.223 0.211 0.000 2.421 117 L HA 0.722 5.062 4.340 -0.000 0.000 0.267 117 L C 0.110 177.166 176.870 0.310 0.000 1.036 117 L CA -0.806 54.172 54.840 0.230 0.000 0.829 117 L CB 1.036 43.179 42.059 0.140 0.000 1.437 117 L HN 0.653 nan 8.230 nan 0.000 0.488 118 Q N 0.851 120.699 119.800 0.079 0.000 2.320 118 Q HA 0.702 5.042 4.340 -0.000 0.000 0.272 118 Q C -1.728 174.107 176.000 -0.274 0.000 1.023 118 Q CA -0.552 55.138 55.803 -0.187 0.000 0.855 118 Q CB 2.501 30.866 28.738 -0.623 0.000 1.367 118 Q HN 0.680 nan 8.270 nan 0.000 0.406 119 M N -0.058 119.373 119.600 -0.281 0.000 2.664 119 M HA 0.570 5.050 4.480 -0.000 0.000 0.279 119 M C -1.682 174.499 176.300 -0.198 0.000 1.275 119 M CA -0.879 54.264 55.300 -0.260 0.000 0.829 119 M CB 1.697 34.252 32.600 -0.076 0.000 1.727 119 M HN 0.530 nan 8.290 nan 0.000 0.459 120 W N 1.609 122.873 121.300 -0.060 0.000 2.469 120 W HA 0.285 4.945 4.660 -0.000 0.000 0.321 120 W C 0.181 176.684 176.519 -0.026 0.000 1.415 120 W CA 0.097 57.413 57.345 -0.049 0.000 1.308 120 W CB 0.363 29.803 29.460 -0.033 0.000 1.368 120 W HN 0.544 nan 8.180 nan 0.000 0.546 121 E N 3.068 123.435 120.200 0.278 0.000 2.165 121 E HA 0.512 4.862 4.350 -0.000 0.000 0.266 121 E C -0.729 175.954 176.600 0.138 0.000 0.889 121 E CA -0.685 55.810 56.400 0.158 0.000 0.756 121 E CB 1.202 30.959 29.700 0.096 0.000 1.131 121 E HN 0.478 nan 8.360 nan 0.000 0.411 122 A N 3.656 126.542 122.820 0.110 0.000 2.363 122 A HA 0.338 4.658 4.320 -0.000 0.000 0.270 122 A C 0.487 178.124 177.584 0.088 0.000 1.121 122 A CA -0.412 51.678 52.037 0.087 0.000 0.800 122 A CB 1.191 20.245 19.000 0.090 0.000 1.052 122 A HN 0.543 nan 8.150 nan 0.000 0.493 123 V N 1.554 121.515 119.914 0.078 0.000 2.721 123 V HA 0.138 4.258 4.120 -0.000 0.000 0.236 123 V C 1.064 177.207 176.094 0.082 0.000 1.116 123 V CA 1.716 64.061 62.300 0.075 0.000 1.148 123 V CB 0.086 31.947 31.823 0.063 0.000 0.886 123 V HN 1.042 nan 8.190 nan 0.000 0.490 124 S N -1.508 114.239 115.700 0.078 0.000 2.840 124 S HA 0.823 5.293 4.470 -0.000 0.000 0.307 124 S C -1.095 173.557 174.600 0.087 0.000 1.180 124 S CA -0.491 57.757 58.200 0.080 0.000 0.846 124 S CB 2.353 65.586 63.200 0.056 0.000 1.233 124 S HN 0.417 nan 8.310 nan 0.000 0.548 125 V N 0.321 120.279 119.914 0.075 0.000 2.971 125 V HA 0.435 4.555 4.120 -0.000 0.000 0.281 125 V C -2.088 174.024 176.094 0.030 0.000 1.470 125 V CA -0.593 61.754 62.300 0.079 0.000 0.966 125 V CB 1.970 33.879 31.823 0.143 0.000 1.156 125 V HN 0.950 nan 8.190 nan 0.000 0.441 126 K N 2.692 123.115 120.400 0.038 0.000 2.118 126 K HA 0.830 5.150 4.320 -0.000 0.000 0.254 126 K C -0.688 175.889 176.600 -0.038 0.000 0.961 126 K CA -0.510 55.773 56.287 -0.006 0.000 0.876 126 K CB 2.048 34.573 32.500 0.041 0.000 1.077 126 K HN 0.804 nan 8.250 nan 0.000 0.440 127 T N 0.187 114.624 114.554 -0.195 0.000 2.853 127 T HA 0.325 4.675 4.350 -0.000 0.000 0.311 127 T C -1.974 172.527 174.700 -0.332 0.000 1.307 127 T CA -0.674 61.206 62.100 -0.367 0.000 1.019 127 T CB 1.755 70.010 68.868 -1.022 0.000 1.264 127 T HN 0.701 nan 8.240 nan 0.000 0.497 128 E N 1.835 121.863 120.200 -0.288 0.000 2.363 128 E HA 0.562 4.912 4.350 -0.000 0.000 0.281 128 E C -1.821 174.686 176.600 -0.156 0.000 0.953 128 E CA -0.750 55.521 56.400 -0.215 0.000 0.778 128 E CB 2.238 31.836 29.700 -0.170 0.000 1.220 128 E HN 0.508 nan 8.360 nan 0.000 0.431 129 V N 3.585 123.401 119.914 -0.163 0.000 2.427 129 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 129 V C 0.010 176.084 176.094 -0.035 0.000 1.034 129 V CA -0.596 61.628 62.300 -0.126 0.000 0.893 129 V CB 1.288 32.978 31.823 -0.221 0.000 0.982 129 V HN 0.481 nan 8.190 nan 0.000 0.452 130 V N 2.000 121.939 119.914 0.043 0.000 2.581 130 V HA 1.028 5.148 4.120 -0.000 0.000 0.303 130 V C 0.735 176.915 176.094 0.144 0.000 1.041 130 V CA 0.189 62.609 62.300 0.200 0.000 0.907 130 V CB 1.001 32.871 31.823 0.078 0.000 0.994 130 V HN 1.353 nan 8.190 nan 0.000 0.442 131 G N 2.526 111.528 108.800 0.337 0.000 2.159 131 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.170 131 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.170 131 G C 0.712 175.676 174.900 0.107 0.000 1.007 131 G CA 0.286 45.492 45.100 0.176 0.000 0.672 131 G HN 1.176 nan 8.290 nan 0.000 0.507 132 S N 0.245 115.966 115.700 0.035 0.000 2.402 132 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 132 S C 2.570 177.173 174.600 0.005 0.000 1.030 132 S CA 2.025 60.126 58.200 -0.164 0.000 1.003 132 S CB -0.511 62.316 63.200 -0.621 0.000 0.813 132 S HN 1.399 nan 8.310 nan 0.000 0.477 133 G N 1.457 110.364 108.800 0.179 0.000 2.440 133 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 133 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 133 G C 1.484 176.424 174.900 0.068 0.000 1.154 133 G CA 1.239 46.422 45.100 0.139 0.000 0.767 133 G HN 0.580 nan 8.290 nan 0.000 0.552 134 S N 0.129 115.862 115.700 0.055 0.000 2.400 134 S HA -0.162 4.308 4.470 -0.000 0.000 0.234 134 S C 1.934 176.553 174.600 0.032 0.000 1.049 134 S CA 1.357 59.578 58.200 0.033 0.000 1.039 134 S CB -0.240 62.959 63.200 -0.002 0.000 0.856 134 S HN 0.130 nan 8.310 nan 0.000 0.465 135 L N 1.219 122.455 121.223 0.021 0.000 2.682 135 L HA 0.333 4.673 4.340 -0.000 0.000 0.240 135 L C 1.202 178.082 176.870 0.016 0.000 1.178 135 L CA 0.558 55.412 54.840 0.023 0.000 0.970 135 L CB -0.487 41.576 42.059 0.007 0.000 1.179 135 L HN 0.338 nan 8.230 nan 0.000 0.435 136 L N -1.339 119.893 121.223 0.015 0.000 2.640 136 L HA 0.177 4.517 4.340 -0.000 0.000 0.230 136 L C 0.612 177.469 176.870 -0.021 0.000 1.123 136 L CA -0.116 54.730 54.840 0.011 0.000 0.900 136 L CB 0.208 42.285 42.059 0.030 0.000 1.146 136 L HN 0.161 nan 8.230 nan 0.000 0.484 137 D N 0.825 121.187 120.400 -0.062 0.000 2.371 137 D HA 0.086 4.726 4.640 -0.000 0.000 0.256 137 D C 0.688 176.849 176.300 -0.232 0.000 1.193 137 D CA 0.180 54.034 54.000 -0.244 0.000 0.881 137 D CB 1.699 42.369 40.800 -0.216 0.000 1.143 137 D HN 0.013 nan 8.370 nan 0.000 0.473 138 V N 2.329 122.079 119.914 -0.273 0.000 3.398 138 V HA 0.168 4.288 4.120 -0.000 0.000 0.298 138 V C 1.107 177.163 176.094 -0.063 0.000 1.496 138 V CA -0.274 61.964 62.300 -0.104 0.000 1.044 138 V CB -0.797 31.019 31.823 -0.011 0.000 0.880 138 V HN 0.632 nan 8.190 nan 0.000 0.443 139 H N 1.073 120.168 119.070 0.042 0.000 3.232 139 H HA 0.725 5.281 4.556 -0.000 0.000 0.162 139 H C 1.001 176.348 175.328 0.033 0.000 1.531 139 H CA 0.075 56.133 56.048 0.017 0.000 1.665 139 H CB -0.127 29.631 29.762 -0.006 0.000 1.218 139 H HN 0.549 nan 8.280 nan 0.000 0.888 140 G N 0.134 109.074 108.800 0.233 0.000 2.645 140 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 140 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 140 G C -1.094 173.899 174.900 0.155 0.000 1.322 140 G CA 0.154 45.342 45.100 0.146 0.000 0.898 140 G HN 0.561 nan 8.290 nan 0.000 0.573 141 F N 2.597 122.552 119.950 0.009 0.000 2.513 141 F HA 0.592 5.119 4.527 -0.000 0.000 0.358 141 F C 0.235 176.009 175.800 -0.043 0.000 1.118 141 F CA -1.527 56.467 58.000 -0.011 0.000 1.037 141 F CB 0.920 39.916 39.000 -0.006 0.000 1.276 141 F HN 0.585 nan 8.300 nan 0.000 0.446 142 N N 2.093 120.934 118.700 0.236 0.000 2.571 142 N HA 0.317 5.057 4.740 -0.000 0.000 0.273 142 N C -1.248 174.238 175.510 -0.041 0.000 1.340 142 N CA -1.186 51.859 53.050 -0.008 0.000 0.789 142 N CB 1.860 40.357 38.487 0.018 0.000 1.514 142 N HN 0.303 nan 8.380 nan 0.000 0.499 143 K N 0.372 120.712 120.400 -0.100 0.000 2.559 143 K HA 0.106 4.426 4.320 -0.000 0.000 0.279 143 K C -2.468 174.138 176.600 0.010 0.000 0.967 143 K CA -0.380 55.858 56.287 -0.082 0.000 1.000 143 K CB 0.327 32.783 32.500 -0.073 0.000 0.890 143 K HN 0.265 nan 8.250 nan 0.000 0.501 144 P HA 0.237 nan 4.420 nan 0.000 0.287 144 P C -0.108 177.223 177.300 0.051 0.000 1.292 144 P CA -0.692 62.454 63.100 0.077 0.000 0.879 144 P CB 1.427 33.200 31.700 0.123 0.000 1.214 145 T N -1.333 113.253 114.554 0.054 0.000 2.592 145 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 145 T C 0.552 175.274 174.700 0.036 0.000 1.060 145 T CA 1.964 64.089 62.100 0.042 0.000 1.167 145 T CB -0.948 67.945 68.868 0.042 0.000 0.863 145 T HN 0.588 nan 8.240 nan 0.000 0.431 146 D N 0.678 121.102 120.400 0.040 0.000 2.233 146 D HA 0.315 4.955 4.640 -0.000 0.000 0.240 146 D C 1.209 177.531 176.300 0.036 0.000 1.074 146 D CA 0.003 54.024 54.000 0.034 0.000 0.838 146 D CB 1.471 42.291 40.800 0.034 0.000 1.124 146 D HN 0.198 nan 8.370 nan 0.000 0.475 147 T N 0.587 115.157 114.554 0.026 0.000 2.781 147 T HA -0.071 4.279 4.350 -0.000 0.000 0.252 147 T C 1.873 176.586 174.700 0.022 0.000 1.039 147 T CA 1.009 63.121 62.100 0.020 0.000 1.147 147 T CB -0.690 68.185 68.868 0.012 0.000 0.865 147 T HN 0.229 nan 8.240 nan 0.000 0.423 148 V N 4.074 124.000 119.914 0.020 0.000 2.265 148 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 148 V C 2.440 178.547 176.094 0.022 0.000 1.024 148 V CA 2.450 64.761 62.300 0.018 0.000 1.038 148 V CB -1.029 30.804 31.823 0.017 0.000 0.675 148 V HN 0.605 nan 8.190 nan 0.000 0.485 149 N N -0.552 118.163 118.700 0.025 0.000 2.550 149 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 149 N C 0.543 176.077 175.510 0.041 0.000 1.110 149 N CA 1.080 54.147 53.050 0.028 0.000 0.912 149 N CB -0.219 38.283 38.487 0.025 0.000 0.968 149 N HN 0.721 nan 8.380 nan 0.000 0.448 150 T N 0.575 115.157 114.554 0.048 0.000 3.460 150 T HA -0.143 4.207 4.350 -0.000 0.000 0.416 150 T C -0.164 174.587 174.700 0.086 0.000 0.766 150 T CA 0.949 63.094 62.100 0.075 0.000 2.180 150 T CB -0.777 68.147 68.868 0.093 0.000 1.712 150 T HN 0.337 nan 8.240 nan 0.000 0.723 151 K N -0.664 119.778 120.400 0.070 0.000 2.430 151 K HA 0.871 5.191 4.320 -0.000 0.000 0.268 151 K C 0.925 177.562 176.600 0.060 0.000 1.043 151 K CA 0.523 56.847 56.287 0.062 0.000 0.899 151 K CB 1.506 34.031 32.500 0.041 0.000 1.472 151 K HN 0.595 nan 8.250 nan 0.000 0.451 152 G N 0.181 109.012 108.800 0.052 0.000 3.146 152 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.242 152 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.242 152 G C -0.843 174.090 174.900 0.055 0.000 1.853 152 G CA -0.110 45.019 45.100 0.049 0.000 1.465 152 G HN 0.525 nan 8.290 nan 0.000 0.537 153 I N 0.506 121.115 120.570 0.066 0.000 2.787 153 I HA 0.405 4.575 4.170 -0.000 0.000 0.294 153 I C -0.397 175.771 176.117 0.085 0.000 1.365 153 I CA -0.610 60.730 61.300 0.068 0.000 1.029 153 I CB 2.384 40.415 38.000 0.051 0.000 1.313 153 I HN 0.317 nan 8.210 nan 0.000 0.431 154 S N 3.005 118.766 115.700 0.101 0.000 2.503 154 S HA 0.079 4.549 4.470 -0.000 0.000 0.317 154 S C 0.136 174.778 174.600 0.070 0.000 1.162 154 S CA -0.119 58.157 58.200 0.127 0.000 1.124 154 S CB -0.288 63.020 63.200 0.179 0.000 1.207 154 S HN 0.547 nan 8.310 nan 0.000 0.538 155 T N 7.924 122.514 114.554 0.061 0.000 2.596 155 T HA -0.013 4.337 4.350 -0.000 0.000 0.252 155 T C -1.462 173.268 174.700 0.050 0.000 1.033 155 T CA -0.542 61.587 62.100 0.048 0.000 1.215 155 T CB -0.361 68.531 68.868 0.039 0.000 1.011 155 T HN 0.484 nan 8.240 nan 0.000 0.498 156 P HA 0.017 nan 4.420 nan 0.000 0.273 156 P C -0.053 177.301 177.300 0.089 0.000 1.252 156 P CA -0.399 62.738 63.100 0.062 0.000 0.809 156 P CB 0.402 32.129 31.700 0.045 0.000 1.017 157 V N -0.559 119.414 119.914 0.099 0.000 2.715 157 V HA 0.184 4.304 4.120 -0.000 0.000 0.299 157 V C 0.800 176.942 176.094 0.080 0.000 1.054 157 V CA 0.577 62.948 62.300 0.119 0.000 1.077 157 V CB -0.451 31.436 31.823 0.107 0.000 0.972 157 V HN 0.558 nan 8.190 nan 0.000 0.484 158 E N 1.022 121.276 120.200 0.089 0.000 2.447 158 E HA 0.641 4.991 4.350 -0.000 0.000 0.279 158 E C -0.113 176.478 176.600 -0.016 0.000 1.053 158 E CA -0.281 56.159 56.400 0.066 0.000 0.840 158 E CB 2.428 32.208 29.700 0.135 0.000 1.409 158 E HN 1.163 nan 8.360 nan 0.000 0.461 159 G N 0.422 109.219 108.800 -0.004 0.000 2.549 159 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.404 159 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.404 159 G C -0.563 174.203 174.900 -0.222 0.000 1.292 159 G CA -0.439 44.631 45.100 -0.050 0.000 0.935 159 G HN 0.408 nan 8.290 nan 0.000 0.512 160 S N 1.077 116.661 115.700 -0.192 0.000 2.558 160 S HA 0.431 4.901 4.470 -0.000 0.000 0.291 160 S C 0.599 175.013 174.600 -0.311 0.000 1.306 160 S CA 1.022 59.092 58.200 -0.216 0.000 1.056 160 S CB 0.588 63.805 63.200 0.029 0.000 0.836 160 S HN 0.841 nan 8.310 nan 0.000 0.504 161 Q N 1.518 121.158 119.800 -0.267 0.000 2.495 161 Q HA 0.717 5.057 4.340 -0.000 0.000 0.287 161 Q C -1.650 174.244 176.000 -0.177 0.000 1.078 161 Q CA -1.018 54.643 55.803 -0.236 0.000 0.793 161 Q CB 1.982 30.607 28.738 -0.188 0.000 1.459 161 Q HN 0.642 nan 8.270 nan 0.000 0.422 162 Y N 0.128 120.077 120.300 -0.585 0.000 2.521 162 Y HA 0.451 5.001 4.550 -0.000 0.000 0.328 162 Y C -2.061 173.396 175.900 -0.738 0.000 1.151 162 Y CA -0.462 57.386 58.100 -0.419 0.000 1.054 162 Y CB 1.920 40.312 38.460 -0.115 0.000 1.338 162 Y HN 0.823 nan 8.280 nan 0.000 0.453 163 H N 4.658 123.596 119.070 -0.220 0.000 3.029 163 H HA 0.804 5.360 4.556 -0.000 0.000 0.358 163 H C -1.436 173.755 175.328 -0.229 0.000 1.129 163 H CA -0.704 55.236 56.048 -0.182 0.000 1.230 163 H CB 1.761 31.488 29.762 -0.060 0.000 1.827 163 H HN 0.587 nan 8.280 nan 0.000 0.530 164 V N 1.935 121.868 119.914 0.032 0.000 3.258 164 V HA 0.625 4.745 4.120 -0.000 0.000 0.299 164 V C -1.048 175.390 176.094 0.572 0.000 1.376 164 V CA -1.131 61.297 62.300 0.213 0.000 1.063 164 V CB 2.617 34.480 31.823 0.066 0.000 1.103 164 V HN 0.812 nan 8.190 nan 0.000 0.451 165 F N -1.347 118.863 119.950 0.433 0.000 3.031 165 F HA 0.977 5.504 4.527 -0.000 0.000 0.326 165 F C -0.863 175.250 175.800 0.521 0.000 1.143 165 F CA -0.477 57.824 58.000 0.501 0.000 0.871 165 F CB 0.604 39.870 39.000 0.444 0.000 1.377 165 F HN 1.490 nan 8.300 nan 0.000 0.462 166 A N 0.037 123.072 122.820 0.359 0.000 2.511 166 A HA 0.852 5.172 4.320 -0.000 0.000 0.293 166 A C -2.110 175.740 177.584 0.443 0.000 1.098 166 A CA -0.290 51.871 52.037 0.207 0.000 0.643 166 A CB 1.310 20.339 19.000 0.048 0.000 1.302 166 A HN 2.016 nan 8.150 nan 0.000 0.446 167 V N -0.795 119.299 119.914 0.299 0.000 2.737 167 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 167 V C 0.117 176.314 176.094 0.171 0.000 1.163 167 V CA 0.145 62.609 62.300 0.274 0.000 0.925 167 V CB 0.999 33.026 31.823 0.339 0.000 1.037 167 V HN 2.110 nan 8.190 nan 0.000 0.433 168 G N 1.766 110.655 108.800 0.149 0.000 2.687 168 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 168 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 168 G C 0.482 175.481 174.900 0.165 0.000 1.420 168 G CA 0.070 45.229 45.100 0.099 0.000 0.796 168 G HN 0.998 nan 8.290 nan 0.000 0.485 169 G N -0.980 107.869 108.800 0.082 0.000 2.712 169 G HA2 0.384 4.344 3.960 -0.000 0.000 0.212 169 G HA3 0.384 4.344 3.960 -0.000 0.000 0.212 169 G C 0.428 175.335 174.900 0.012 0.000 1.142 169 G CA 0.908 46.083 45.100 0.125 0.000 0.789 169 G HN 0.759 nan 8.290 nan 0.000 0.535 170 E N 0.160 120.139 120.200 -0.368 0.000 2.446 170 E HA 0.371 4.721 4.350 -0.000 0.000 0.276 170 E C -3.153 172.687 176.600 -1.266 0.000 0.969 170 E CA -2.299 53.586 56.400 -0.858 0.000 0.800 170 E CB 1.375 30.825 29.700 -0.416 0.000 1.341 170 E HN -0.091 nan 8.360 nan 0.000 0.460 171 P HA -0.017 nan 4.420 nan 0.000 0.272 171 P C 0.279 177.288 177.300 -0.485 0.000 1.248 171 P CA -0.459 62.180 63.100 -0.769 0.000 0.799 171 P CB 0.767 32.184 31.700 -0.472 0.000 0.997 172 L N 1.840 122.824 121.223 -0.399 0.000 2.456 172 L HA 0.065 4.405 4.340 -0.000 0.000 0.277 172 L C -0.402 176.187 176.870 -0.468 0.000 1.124 172 L CA 0.204 54.784 54.840 -0.433 0.000 0.880 172 L CB -0.682 41.061 42.059 -0.528 0.000 1.192 172 L HN 0.306 nan 8.230 nan 0.000 0.463 173 D N 5.313 125.477 120.400 -0.392 0.000 2.390 173 D HA 0.415 5.055 4.640 -0.000 0.000 0.249 173 D C -0.013 176.069 176.300 -0.364 0.000 1.144 173 D CA 0.198 53.994 54.000 -0.340 0.000 0.880 173 D CB 1.081 41.728 40.800 -0.255 0.000 1.182 173 D HN 0.468 nan 8.370 nan 0.000 0.451 174 L N -0.479 120.551 121.223 -0.322 0.000 2.502 174 L HA 0.697 5.037 4.340 -0.000 0.000 0.253 174 L C -1.471 175.384 176.870 -0.026 0.000 1.070 174 L CA -0.903 53.796 54.840 -0.235 0.000 0.871 174 L CB 1.935 43.771 42.059 -0.372 0.000 1.487 174 L HN 0.253 nan 8.230 nan 0.000 0.408 175 Q N 0.170 120.082 119.800 0.187 0.000 2.327 175 Q HA 0.575 4.915 4.340 -0.000 0.000 0.265 175 Q C -1.406 174.862 176.000 0.447 0.000 0.993 175 Q CA -0.154 55.855 55.803 0.343 0.000 0.885 175 Q CB 2.301 31.137 28.738 0.164 0.000 1.379 175 Q HN 1.193 nan 8.270 nan 0.000 0.408 176 G N 2.555 111.593 108.800 0.396 0.000 2.488 176 G HA2 0.779 4.739 3.960 -0.000 0.000 0.318 176 G HA3 0.779 4.739 3.960 -0.000 0.000 0.318 176 G C -0.755 174.156 174.900 0.018 0.000 1.188 176 G CA -0.426 44.719 45.100 0.076 0.000 0.944 176 G HN 0.510 nan 8.290 nan 0.000 0.495 177 L N -0.918 120.334 121.223 0.048 0.000 2.502 177 L HA 0.842 5.182 4.340 -0.000 0.000 0.253 177 L C -0.833 176.036 176.870 -0.002 0.000 1.070 177 L CA -1.190 53.629 54.840 -0.036 0.000 0.871 177 L CB 1.847 43.843 42.059 -0.105 0.000 1.487 177 L HN 0.552 nan 8.230 nan 0.000 0.408 178 V N -1.225 118.682 119.914 -0.012 0.000 3.178 178 V HA 0.362 4.482 4.120 -0.000 0.000 0.302 178 V C 0.491 176.591 176.094 0.009 0.000 1.262 178 V CA 0.337 62.651 62.300 0.024 0.000 1.030 178 V CB 2.436 34.290 31.823 0.052 0.000 1.074 178 V HN 0.945 nan 8.190 nan 0.000 0.438 179 T N 0.810 115.377 114.554 0.022 0.000 2.698 179 T HA 0.039 4.389 4.350 -0.000 0.000 0.260 179 T C 0.359 175.053 174.700 -0.010 0.000 1.044 179 T CA 1.286 63.385 62.100 -0.001 0.000 1.149 179 T CB -0.174 68.696 68.868 0.004 0.000 0.864 179 T HN 0.619 nan 8.240 nan 0.000 0.419 180 D N 0.641 121.036 120.400 -0.010 0.000 2.440 180 D HA 0.644 5.284 4.640 -0.000 0.000 0.239 180 D C 0.640 176.925 176.300 -0.025 0.000 1.084 180 D CA -0.422 53.559 54.000 -0.033 0.000 0.843 180 D CB 1.346 42.107 40.800 -0.066 0.000 1.097 180 D HN 0.206 nan 8.370 nan 0.000 0.531 181 A N 3.884 126.694 122.820 -0.016 0.000 2.234 181 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 181 A C 1.776 179.352 177.584 -0.014 0.000 1.167 181 A CA 1.236 53.270 52.037 -0.004 0.000 0.698 181 A CB -0.044 18.952 19.000 -0.007 0.000 0.779 181 A HN 0.502 nan 8.150 nan 0.000 0.475 182 R N -0.827 119.646 120.500 -0.045 0.000 2.023 182 R HA 0.182 4.522 4.340 -0.000 0.000 0.217 182 R C 0.350 176.580 176.300 -0.116 0.000 1.255 182 R CA 0.718 56.781 56.100 -0.062 0.000 0.981 182 R CB -1.157 29.102 30.300 -0.068 0.000 0.853 182 R HN 0.220 nan 8.270 nan 0.000 0.463 183 T N 2.424 116.855 114.554 -0.205 0.000 0.556 183 T HA -0.124 4.226 4.350 -0.000 0.000 0.772 183 T C -0.215 174.251 174.700 -0.390 0.000 0.992 183 T CA 0.660 62.510 62.100 -0.416 0.000 4.068 183 T CB -0.292 68.094 68.868 -0.804 0.000 2.298 183 T HN 0.167 nan 8.240 nan 0.000 0.397 184 K N 2.110 122.332 120.400 -0.296 0.000 3.225 184 K HA 0.168 4.488 4.320 -0.000 0.000 0.282 184 K C -0.011 176.544 176.600 -0.076 0.000 1.060 184 K CA -0.020 56.182 56.287 -0.142 0.000 1.186 184 K CB -0.446 31.999 32.500 -0.092 0.000 1.214 184 K HN 0.534 nan 8.250 nan 0.000 0.428 185 Y N 1.302 121.605 120.300 0.005 0.000 2.852 185 Y HA -0.142 4.408 4.550 -0.000 0.000 0.343 185 Y C 0.646 176.557 175.900 0.019 0.000 1.280 185 Y CA 0.061 58.169 58.100 0.015 0.000 1.604 185 Y CB -0.194 38.273 38.460 0.011 0.000 1.216 185 Y HN -0.026 nan 8.280 nan 0.000 0.541 186 K N 3.234 123.746 120.400 0.187 0.000 2.484 186 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 186 K C 0.963 177.629 176.600 0.110 0.000 1.013 186 K CA 0.280 56.634 56.287 0.112 0.000 1.029 186 K CB 0.232 32.785 32.500 0.088 0.000 0.902 186 K HN 0.624 nan 8.250 nan 0.000 0.481 187 E N 1.056 121.305 120.200 0.081 0.000 2.478 187 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 187 E C -0.094 176.534 176.600 0.046 0.000 1.046 187 E CA 0.506 56.945 56.400 0.066 0.000 0.870 187 E CB 0.183 29.915 29.700 0.053 0.000 0.818 187 E HN 0.318 nan 8.360 nan 0.000 0.527 188 E N 0.440 120.668 120.200 0.047 0.000 2.109 188 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 188 E C 0.186 176.807 176.600 0.035 0.000 0.954 188 E CA -0.296 56.125 56.400 0.035 0.000 0.779 188 E CB 1.165 30.885 29.700 0.033 0.000 1.093 188 E HN 0.226 nan 8.360 nan 0.000 0.401 189 G N 2.239 111.050 108.800 0.019 0.000 2.165 189 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.226 189 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.226 189 G C -0.437 174.468 174.900 0.009 0.000 1.035 189 G CA 0.128 45.239 45.100 0.017 0.000 0.744 189 G HN 0.945 nan 8.290 nan 0.000 0.501 190 V N -1.476 118.427 119.914 -0.018 0.000 3.036 190 V HA 0.598 4.718 4.120 -0.000 0.000 0.280 190 V C -0.538 175.499 176.094 -0.095 0.000 1.497 190 V CA -0.293 61.982 62.300 -0.042 0.000 0.982 190 V CB 2.116 33.943 31.823 0.006 0.000 1.171 190 V HN 0.965 nan 8.190 nan 0.000 0.444 191 V N 5.221 125.000 119.914 -0.225 0.000 2.461 191 V HA 0.746 4.866 4.120 -0.000 0.000 0.275 191 V C 0.460 176.641 176.094 0.146 0.000 1.047 191 V CA 0.206 62.350 62.300 -0.259 0.000 0.955 191 V CB 1.052 32.295 31.823 -0.967 0.000 0.988 191 V HN 1.051 nan 8.190 nan 0.000 0.471 192 T N 3.471 118.144 114.554 0.197 0.000 2.896 192 T HA 0.465 4.815 4.350 -0.000 0.000 0.297 192 T C 1.099 175.969 174.700 0.282 0.000 1.108 192 T CA -0.561 61.647 62.100 0.179 0.000 1.004 192 T CB 1.789 70.639 68.868 -0.030 0.000 1.159 192 T HN 0.406 nan 8.240 nan 0.000 0.499 193 I N 0.575 121.215 120.570 0.116 0.000 2.191 193 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 193 I C 2.335 178.549 176.117 0.162 0.000 1.061 193 I CA 1.720 63.100 61.300 0.133 0.000 1.329 193 I CB -1.105 36.864 38.000 -0.052 0.000 1.024 193 I HN 0.619 nan 8.210 nan 0.000 0.423 194 K N 1.148 121.615 120.400 0.112 0.000 2.137 194 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 194 K C 1.772 178.424 176.600 0.088 0.000 1.052 194 K CA 1.870 58.212 56.287 0.091 0.000 0.961 194 K CB -1.872 30.673 32.500 0.076 0.000 0.741 194 K HN 0.448 nan 8.250 nan 0.000 0.452 195 T N 2.021 116.630 114.554 0.092 0.000 2.822 195 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 195 T C 1.889 176.625 174.700 0.060 0.000 1.064 195 T CA 1.729 63.865 62.100 0.060 0.000 1.131 195 T CB -0.281 68.610 68.868 0.037 0.000 0.858 195 T HN 0.425 nan 8.240 nan 0.000 0.483 196 I N -0.536 120.100 120.570 0.110 0.000 3.081 196 I HA 0.240 4.410 4.170 -0.000 0.000 0.274 196 I C 1.503 177.674 176.117 0.090 0.000 1.178 196 I CA 1.018 62.377 61.300 0.099 0.000 1.460 196 I CB 0.398 38.490 38.000 0.153 0.000 1.137 196 I HN -0.029 nan 8.210 nan 0.000 0.443 197 T N 2.676 117.293 114.554 0.104 0.000 3.355 197 T HA 0.259 4.609 4.350 -0.000 0.000 0.276 197 T C 0.715 175.450 174.700 0.058 0.000 1.003 197 T CA 0.017 62.164 62.100 0.078 0.000 0.943 197 T CB -0.434 68.485 68.868 0.086 0.000 1.158 197 T HN 0.441 nan 8.240 nan 0.000 0.513 198 K N 0.650 121.081 120.400 0.052 0.000 8.933 198 K HA -0.310 4.010 4.320 -0.000 0.000 0.433 198 K C 0.166 176.790 176.600 0.041 0.000 0.526 198 K CA 1.594 57.906 56.287 0.041 0.000 1.517 198 K CB -1.875 30.644 32.500 0.031 0.000 0.800 198 K HN 0.557 nan 8.250 nan 0.000 1.082 199 K N 4.175 124.596 120.400 0.035 0.000 2.578 199 K HA -0.023 4.297 4.320 -0.000 0.000 0.279 199 K C 0.391 177.013 176.600 0.037 0.000 0.983 199 K CA 0.792 57.098 56.287 0.031 0.000 1.078 199 K CB -0.042 32.475 32.500 0.028 0.000 0.852 199 K HN 0.212 nan 8.250 nan 0.000 0.490 200 D N 1.946 122.365 120.400 0.033 0.000 2.325 200 D HA -0.050 4.590 4.640 -0.000 0.000 0.237 200 D C 0.807 177.127 176.300 0.034 0.000 1.328 200 D CA 0.342 54.364 54.000 0.037 0.000 0.918 200 D CB 0.395 41.212 40.800 0.028 0.000 1.156 200 D HN 0.381 nan 8.370 nan 0.000 0.485 201 M N 0.330 119.952 119.600 0.036 0.000 2.243 201 M HA 0.194 4.674 4.480 -0.000 0.000 0.341 201 M C -0.077 176.233 176.300 0.016 0.000 1.130 201 M CA -0.301 55.016 55.300 0.028 0.000 1.162 201 M CB 0.766 33.387 32.600 0.034 0.000 1.497 201 M HN -0.006 nan 8.290 nan 0.000 0.456 202 V N 1.218 121.138 119.914 0.011 0.000 3.103 202 V HA 0.231 4.351 4.120 -0.000 0.000 0.318 202 V C 1.025 177.120 176.094 0.001 0.000 1.114 202 V CA -0.911 61.392 62.300 0.006 0.000 1.020 202 V CB 1.561 33.389 31.823 0.007 0.000 1.085 202 V HN 0.938 nan 8.190 nan 0.000 0.446 203 N N 1.612 120.310 118.700 -0.003 0.000 2.272 203 N HA -0.211 4.529 4.740 -0.000 0.000 0.185 203 N C 1.162 176.667 175.510 -0.008 0.000 1.014 203 N CA 1.507 54.553 53.050 -0.007 0.000 0.870 203 N CB -0.467 38.015 38.487 -0.008 0.000 0.975 203 N HN 0.758 nan 8.380 nan 0.000 0.433 204 K N -0.026 120.371 120.400 -0.004 0.000 2.280 204 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 204 K C 0.700 177.295 176.600 -0.008 0.000 1.047 204 K CA 1.384 57.669 56.287 -0.005 0.000 0.942 204 K CB -0.025 32.475 32.500 0.000 0.000 0.739 204 K HN 0.215 nan 8.250 nan 0.000 0.457 205 D N 0.819 121.215 120.400 -0.007 0.000 2.277 205 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 205 D C 1.449 177.735 176.300 -0.023 0.000 0.962 205 D CA 0.761 54.752 54.000 -0.016 0.000 0.865 205 D CB 0.059 40.850 40.800 -0.015 0.000 0.939 205 D HN 0.144 nan 8.370 nan 0.000 0.510 206 Q N 0.051 119.840 119.800 -0.017 0.000 2.541 206 Q HA 0.018 4.358 4.340 -0.000 0.000 0.215 206 Q C 0.423 176.405 176.000 -0.031 0.000 0.977 206 Q CA 0.231 56.022 55.803 -0.021 0.000 0.934 206 Q CB 0.298 29.026 28.738 -0.017 0.000 0.988 206 Q HN 0.290 nan 8.270 nan 0.000 0.521 207 V N -4.892 115.004 119.914 -0.031 0.000 3.089 207 V HA 0.291 4.411 4.120 -0.000 0.000 0.312 207 V C -0.568 175.506 176.094 -0.034 0.000 1.433 207 V CA -1.188 61.089 62.300 -0.038 0.000 1.025 207 V CB 0.866 32.672 31.823 -0.029 0.000 1.077 207 V HN -0.050 nan 8.190 nan 0.000 0.478 208 L N 2.935 124.140 121.223 -0.030 0.000 2.699 208 L HA 0.287 4.627 4.340 -0.000 0.000 0.283 208 L C 0.025 176.891 176.870 -0.006 0.000 1.166 208 L CA 0.353 55.182 54.840 -0.019 0.000 1.043 208 L CB -0.766 41.284 42.059 -0.015 0.000 1.369 208 L HN 0.845 nan 8.230 nan 0.000 0.462 209 N N 5.888 124.588 118.700 0.000 0.000 2.439 209 N HA 0.294 5.034 4.740 -0.000 0.000 0.249 209 N C -2.072 173.453 175.510 0.025 0.000 1.003 209 N CA -2.249 50.807 53.050 0.010 0.000 0.942 209 N CB 1.524 40.017 38.487 0.011 0.000 1.115 209 N HN 0.193 nan 8.380 nan 0.000 0.505 210 P HA 0.065 nan 4.420 nan 0.000 0.239 210 P C 0.328 177.648 177.300 0.033 0.000 1.184 210 P CA 0.517 63.631 63.100 0.024 0.000 0.760 210 P CB 0.263 31.971 31.700 0.012 0.000 0.884 211 I N -2.308 118.288 120.570 0.042 0.000 3.039 211 I HA -0.012 4.157 4.170 -0.000 0.000 0.270 211 I C 1.019 177.190 176.117 0.090 0.000 1.150 211 I CA 0.811 62.141 61.300 0.051 0.000 1.448 211 I CB -1.090 36.937 38.000 0.045 0.000 1.197 211 I HN -0.318 nan 8.210 nan 0.000 0.450 212 S N 3.764 119.527 115.700 0.105 0.000 3.902 212 S HA 0.040 4.510 4.470 -0.000 0.000 0.176 212 S C 0.100 174.880 174.600 0.300 0.000 1.153 212 S CA 0.338 58.647 58.200 0.181 0.000 0.954 212 S CB -1.179 62.070 63.200 0.082 0.000 1.530 212 S HN 0.171 nan 8.310 nan 0.000 0.445 213 K N 1.726 122.272 120.400 0.244 0.000 2.413 213 K HA 0.682 5.002 4.320 -0.000 0.000 0.257 213 K C 0.016 176.661 176.600 0.076 0.000 0.946 213 K CA -0.356 56.038 56.287 0.178 0.000 0.823 213 K CB 2.092 34.629 32.500 0.061 0.000 1.109 213 K HN 0.327 nan 8.250 nan 0.000 0.427 214 A N 2.973 125.742 122.820 -0.086 0.000 3.184 214 A HA 0.754 5.074 4.320 -0.000 0.000 0.206 214 A C -0.932 176.416 177.584 -0.393 0.000 1.262 214 A CA -0.531 51.279 52.037 -0.378 0.000 0.891 214 A CB 1.014 19.372 19.000 -1.069 0.000 1.526 214 A HN 0.579 nan 8.150 nan 0.000 0.508 215 K N -0.061 120.026 120.400 -0.521 0.000 2.550 215 K HA 0.338 4.658 4.320 -0.000 0.000 0.252 215 K C -1.642 174.457 176.600 -0.834 0.000 0.943 215 K CA -0.369 55.599 56.287 -0.531 0.000 0.806 215 K CB 2.037 34.345 32.500 -0.320 0.000 1.289 215 K HN 0.496 nan 8.250 nan 0.000 0.435 216 L N 4.867 125.572 121.223 -0.863 0.000 2.448 216 L HA 0.009 4.349 4.340 -0.000 0.000 0.278 216 L C 0.028 176.631 176.870 -0.445 0.000 1.201 216 L CA 0.450 54.730 54.840 -0.934 0.000 1.036 216 L CB -0.331 41.306 42.059 -0.703 0.000 1.325 216 L HN 0.756 nan 8.230 nan 0.000 0.441 217 D N 0.676 120.918 120.400 -0.264 0.000 2.615 217 D HA 0.010 4.650 4.640 -0.000 0.000 0.259 217 D C 0.232 176.592 176.300 0.100 0.000 0.999 217 D CA 0.076 54.063 54.000 -0.021 0.000 0.938 217 D CB 0.229 41.035 40.800 0.009 0.000 1.121 217 D HN 0.022 nan 8.370 nan 0.000 0.487 218 K N 1.601 122.181 120.400 0.299 0.000 2.276 218 K HA 0.241 4.561 4.320 -0.000 0.000 0.283 218 K C -0.284 176.470 176.600 0.256 0.000 1.044 218 K CA -0.399 56.028 56.287 0.233 0.000 0.944 218 K CB 0.834 33.418 32.500 0.141 0.000 1.012 218 K HN 0.223 nan 8.250 nan 0.000 0.472 219 D N 1.107 121.598 120.400 0.151 0.000 2.312 219 D HA 0.217 4.857 4.640 -0.000 0.000 0.248 219 D C 0.454 176.851 176.300 0.160 0.000 1.086 219 D CA 0.053 54.144 54.000 0.153 0.000 0.948 219 D CB 0.950 41.804 40.800 0.090 0.000 1.162 219 D HN 0.603 nan 8.370 nan 0.000 0.446 220 G N 2.148 111.057 108.800 0.181 0.000 2.283 220 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.280 220 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.280 220 G C 0.421 175.407 174.900 0.144 0.000 1.029 220 G CA 1.162 46.352 45.100 0.151 0.000 0.840 220 G HN 0.526 nan 8.290 nan 0.000 0.505 221 M N -2.089 117.631 119.600 0.199 0.000 2.662 221 M HA 0.439 4.919 4.480 -0.000 0.000 0.214 221 M C 0.316 176.687 176.300 0.120 0.000 1.737 221 M CA 0.168 55.527 55.300 0.098 0.000 1.143 221 M CB 0.502 33.083 32.600 -0.032 0.000 1.350 221 M HN 0.104 nan 8.290 nan 0.000 0.572 222 Y N 3.018 123.393 120.300 0.126 0.000 2.569 222 Y HA 0.268 4.818 4.550 -0.000 0.000 0.332 222 Y C -2.124 174.007 175.900 0.386 0.000 1.120 222 Y CA -2.410 55.836 58.100 0.243 0.000 1.416 222 Y CB -0.773 37.675 38.460 -0.020 0.000 1.210 222 Y HN 0.147 nan 8.280 nan 0.000 0.528 223 P HA 0.050 nan 4.420 nan 0.000 0.284 223 P C 0.682 178.101 177.300 0.198 0.000 1.253 223 P CA -0.284 62.940 63.100 0.207 0.000 0.800 223 P CB 1.973 33.710 31.700 0.061 0.000 0.961 224 V N 1.178 121.070 119.914 -0.035 0.000 2.490 224 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 224 V C 2.242 178.232 176.094 -0.174 0.000 1.061 224 V CA 1.806 64.004 62.300 -0.169 0.000 1.064 224 V CB -1.745 29.851 31.823 -0.378 0.000 0.670 224 V HN 0.577 nan 8.190 nan 0.000 0.461 225 E N 0.160 120.291 120.200 -0.114 0.000 2.333 225 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 225 E C 1.866 178.416 176.600 -0.084 0.000 1.010 225 E CA 1.786 58.155 56.400 -0.051 0.000 0.841 225 E CB -0.057 29.688 29.700 0.076 0.000 0.757 225 E HN 0.775 nan 8.360 nan 0.000 0.508 226 I N -1.681 118.753 120.570 -0.227 0.000 3.971 226 I HA 0.078 4.248 4.170 -0.000 0.000 0.303 226 I C 0.073 175.815 176.117 -0.626 0.000 1.233 226 I CA -0.228 60.785 61.300 -0.477 0.000 1.346 226 I CB 0.362 37.853 38.000 -0.848 0.000 1.273 226 I HN 0.015 nan 8.210 nan 0.000 0.448 227 W N 2.169 123.409 121.300 -0.100 0.000 2.469 227 W HA 0.439 5.099 4.660 -0.000 0.000 0.320 227 W C -0.089 176.291 176.519 -0.231 0.000 1.086 227 W CA -0.347 56.973 57.345 -0.042 0.000 1.211 227 W CB 0.695 30.244 29.460 0.149 0.000 1.298 227 W HN -0.063 nan 8.180 nan 0.000 0.525 228 H N 2.559 121.889 119.070 0.434 0.000 2.768 228 H HA 0.224 4.780 4.556 -0.000 0.000 0.371 228 H C -2.269 173.090 175.328 0.053 0.000 1.151 228 H CA -2.224 53.998 56.048 0.290 0.000 1.165 228 H CB 1.956 31.839 29.762 0.201 0.000 1.722 228 H HN 0.086 nan 8.280 nan 0.000 0.543 229 P HA -0.048 nan 4.420 nan 0.000 0.263 229 P C -0.228 176.892 177.300 -0.300 0.000 1.345 229 P CA 0.119 62.987 63.100 -0.386 0.000 1.119 229 P CB -0.302 31.028 31.700 -0.616 0.000 1.363 230 D N 5.997 126.272 120.400 -0.208 0.000 2.358 230 D HA 0.101 4.741 4.640 -0.000 0.000 0.258 230 D C -1.878 174.326 176.300 -0.159 0.000 1.223 230 D CA -2.270 51.666 54.000 -0.106 0.000 0.886 230 D CB 0.242 41.012 40.800 -0.051 0.000 1.120 230 D HN 0.220 nan 8.370 nan 0.000 0.482 231 P HA 0.173 nan 4.420 nan 0.000 0.273 231 P C -0.463 176.818 177.300 -0.032 0.000 1.319 231 P CA -0.358 62.731 63.100 -0.018 0.000 0.885 231 P CB 0.760 32.505 31.700 0.075 0.000 1.015 232 A N 5.147 127.930 122.820 -0.062 0.000 2.256 232 A HA 0.108 4.428 4.320 -0.000 0.000 0.276 232 A C 1.662 179.228 177.584 -0.031 0.000 1.259 232 A CA 0.076 52.081 52.037 -0.053 0.000 0.813 232 A CB 0.203 19.157 19.000 -0.077 0.000 1.200 232 A HN 0.501 nan 8.150 nan 0.000 0.506 233 K N -0.584 119.797 120.400 -0.031 0.000 2.062 233 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 233 K C 0.308 176.894 176.600 -0.023 0.000 1.051 233 K CA 1.342 57.615 56.287 -0.022 0.000 0.941 233 K CB -0.255 32.230 32.500 -0.024 0.000 0.719 233 K HN 0.602 nan 8.250 nan 0.000 0.440 234 N N 0.392 119.072 118.700 -0.034 0.000 2.384 234 N HA 0.274 5.014 4.740 -0.000 0.000 0.301 234 N C -1.464 174.016 175.510 -0.050 0.000 1.133 234 N CA -0.637 52.391 53.050 -0.037 0.000 0.853 234 N CB 1.800 40.263 38.487 -0.041 0.000 1.241 234 N HN 0.041 nan 8.380 nan 0.000 0.502 235 E N 0.218 120.392 120.200 -0.044 0.000 2.451 235 E HA 0.145 4.495 4.350 -0.000 0.000 0.295 235 E C -1.466 175.109 176.600 -0.041 0.000 0.966 235 E CA -0.361 56.005 56.400 -0.056 0.000 0.808 235 E CB 0.926 30.601 29.700 -0.043 0.000 1.242 235 E HN 0.489 nan 8.360 nan 0.000 0.412 236 N N 1.807 120.472 118.700 -0.057 0.000 2.275 236 N HA 0.234 4.974 4.740 -0.000 0.000 0.236 236 N C -1.261 174.233 175.510 -0.027 0.000 1.154 236 N CA 0.262 53.292 53.050 -0.033 0.000 0.866 236 N CB 0.779 39.242 38.487 -0.040 0.000 1.093 236 N HN 0.385 nan 8.380 nan 0.000 0.515 237 T N -0.453 114.079 114.554 -0.038 0.000 2.916 237 T HA 0.545 4.895 4.350 -0.000 0.000 0.292 237 T C -0.733 173.965 174.700 -0.003 0.000 1.064 237 T CA -0.782 61.306 62.100 -0.020 0.000 1.011 237 T CB 1.924 70.742 68.868 -0.084 0.000 1.152 237 T HN -0.128 nan 8.240 nan 0.000 0.510 238 R N 1.469 121.969 120.500 -0.000 0.000 2.480 238 R HA 0.538 4.878 4.340 -0.000 0.000 0.306 238 R C -1.413 174.647 176.300 -0.401 0.000 0.958 238 R CA -0.753 55.246 56.100 -0.168 0.000 0.861 238 R CB 1.282 31.633 30.300 0.085 0.000 1.171 238 R HN 0.861 nan 8.270 nan 0.000 0.445 239 Y N 0.692 120.339 120.300 -1.090 0.000 2.609 239 Y HA 0.865 5.415 4.550 -0.000 0.000 0.342 239 Y C -1.139 173.728 175.900 -1.721 0.000 1.058 239 Y CA -1.808 55.628 58.100 -1.108 0.000 1.055 239 Y CB 1.424 39.581 38.460 -0.504 0.000 1.292 239 Y HN 0.372 nan 8.280 nan 0.000 0.476 240 F N -0.823 118.892 119.950 -0.392 0.000 2.770 240 F HA 0.866 5.393 4.527 -0.000 0.000 0.313 240 F C -0.067 175.659 175.800 -0.123 0.000 1.154 240 F CA -1.195 56.610 58.000 -0.325 0.000 0.923 240 F CB 1.388 40.204 39.000 -0.305 0.000 1.301 240 F HN 1.019 nan 8.300 nan 0.000 0.449 241 G N 0.813 109.745 108.800 0.220 0.000 0.000 241 G HA2 0.482 4.442 3.960 -0.000 0.000 0.000 241 G HA3 0.482 4.442 3.960 -0.000 0.000 0.000 241 G C -2.443 172.528 174.900 0.118 0.000 0.000 241 G CA -0.459 44.744 45.100 0.172 0.000 0.000 241 G HN 1.560 nan 8.290 nan 0.000 0.000 242 N N -2.145 116.600 118.700 0.075 0.000 2.710 242 N HA 0.649 5.389 4.740 -0.000 0.000 0.257 242 N C -1.531 174.114 175.510 0.226 0.000 1.327 242 N CA -0.942 52.197 53.050 0.149 0.000 0.861 242 N CB 1.973 40.545 38.487 0.141 0.000 1.532 242 N HN 1.005 nan 8.380 nan 0.000 0.499 243 Y N 0.255 120.675 120.300 0.201 0.000 2.487 243 Y HA 0.712 5.262 4.550 -0.000 0.000 0.337 243 Y C -1.206 174.779 175.900 0.143 0.000 1.076 243 Y CA -0.317 57.940 58.100 0.262 0.000 1.115 243 Y CB 2.153 40.791 38.460 0.296 0.000 1.235 243 Y HN 0.709 nan 8.280 nan 0.000 0.468 244 T N 3.263 117.336 114.554 -0.801 0.000 3.176 244 T HA 0.466 4.816 4.350 -0.000 0.000 0.337 244 T C 0.079 174.174 174.700 -1.008 0.000 0.957 244 T CA -0.486 61.244 62.100 -0.616 0.000 1.092 244 T CB 0.395 69.103 68.868 -0.267 0.000 1.018 244 T HN 1.008 nan 8.240 nan 0.000 0.473 245 G N 0.879 109.006 108.800 -1.121 0.000 2.570 245 G HA2 0.713 4.673 3.960 -0.000 0.000 0.276 245 G HA3 0.713 4.673 3.960 -0.000 0.000 0.276 245 G C 0.468 175.298 174.900 -0.118 0.000 1.346 245 G CA 0.066 44.870 45.100 -0.492 0.000 1.034 245 G HN 1.536 nan 8.290 nan 0.000 0.512 246 G N -2.997 105.846 108.800 0.071 0.000 2.459 246 G HA2 0.308 4.268 3.960 -0.000 0.000 0.685 246 G HA3 0.308 4.268 3.960 -0.000 0.000 0.685 246 G C 0.531 175.534 174.900 0.172 0.000 1.303 246 G CA 0.679 45.831 45.100 0.087 0.000 0.907 246 G HN 1.442 nan 8.290 nan 0.000 0.632 247 T N -2.981 111.666 114.554 0.155 0.000 2.866 247 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 247 T C 2.418 177.266 174.700 0.248 0.000 1.033 247 T CA 2.731 64.953 62.100 0.204 0.000 1.145 247 T CB -0.433 68.491 68.868 0.093 0.000 0.866 247 T HN 1.631 nan 8.240 nan 0.000 0.434 248 T N -0.771 113.872 114.554 0.147 0.000 3.042 248 T HA 0.132 4.482 4.350 -0.000 0.000 0.245 248 T C 0.900 175.649 174.700 0.082 0.000 1.029 248 T CA 0.336 62.511 62.100 0.125 0.000 1.120 248 T CB -1.142 67.776 68.868 0.082 0.000 0.917 248 T HN 0.320 nan 8.240 nan 0.000 0.467 249 T N 4.408 118.994 114.554 0.053 0.000 2.270 249 T HA -0.062 4.288 4.350 -0.000 0.000 0.316 249 T C -2.526 172.171 174.700 -0.005 0.000 1.081 249 T CA -0.105 62.001 62.100 0.011 0.000 3.303 249 T CB -0.806 68.055 68.868 -0.012 0.000 0.833 249 T HN 0.345 nan 8.240 nan 0.000 0.294 250 P HA 0.157 nan 4.420 nan 0.000 0.266 250 P C -2.005 175.281 177.300 -0.024 0.000 1.195 250 P CA -1.153 61.942 63.100 -0.008 0.000 0.768 250 P CB 0.161 31.858 31.700 -0.004 0.000 0.838 251 P HA 0.215 nan 4.420 nan 0.000 0.279 251 P C -1.201 176.072 177.300 -0.045 0.000 1.252 251 P CA -0.165 62.917 63.100 -0.030 0.000 0.811 251 P CB 0.921 32.604 31.700 -0.029 0.000 1.035 252 V N -0.675 119.205 119.914 -0.058 0.000 3.000 252 V HA 0.670 4.790 4.120 -0.000 0.000 0.300 252 V C -0.910 175.090 176.094 -0.158 0.000 1.251 252 V CA -0.760 61.483 62.300 -0.096 0.000 0.972 252 V CB 1.650 33.432 31.823 -0.069 0.000 1.065 252 V HN 0.461 nan 8.190 nan 0.000 0.431 253 L N 1.454 122.538 121.223 -0.233 0.000 2.568 253 L HA 0.743 5.083 4.340 -0.000 0.000 0.257 253 L C -1.351 175.301 176.870 -0.362 0.000 1.024 253 L CA -0.292 54.343 54.840 -0.341 0.000 0.854 253 L CB 2.727 44.495 42.059 -0.485 0.000 1.460 253 L HN 0.749 nan 8.230 nan 0.000 0.409 254 Q N 2.026 121.611 119.800 -0.358 0.000 2.425 254 Q HA 0.390 4.730 4.340 -0.000 0.000 0.254 254 Q C -1.315 174.584 176.000 -0.167 0.000 1.032 254 Q CA -0.217 55.440 55.803 -0.244 0.000 0.798 254 Q CB 0.871 29.514 28.738 -0.159 0.000 1.210 254 Q HN 0.279 nan 8.270 nan 0.000 0.491 255 F N 1.659 121.539 119.950 -0.118 0.000 2.509 255 F HA 0.279 4.806 4.527 -0.000 0.000 0.350 255 F C 0.589 176.314 175.800 -0.125 0.000 1.220 255 F CA 0.012 57.937 58.000 -0.125 0.000 1.151 255 F CB 0.530 39.467 39.000 -0.105 0.000 1.379 255 F HN 0.100 nan 8.300 nan 0.000 0.610 256 T N 2.548 117.153 114.554 0.084 0.000 3.041 256 T HA 0.130 4.480 4.350 -0.000 0.000 0.321 256 T C 0.714 175.356 174.700 -0.096 0.000 1.184 256 T CA -0.590 61.495 62.100 -0.024 0.000 1.050 256 T CB 1.182 70.032 68.868 -0.031 0.000 1.159 256 T HN 0.406 nan 8.240 nan 0.000 0.469 257 N N 1.527 120.164 118.700 -0.106 0.000 2.416 257 N HA -0.015 4.725 4.740 -0.000 0.000 0.177 257 N C 1.573 177.026 175.510 -0.094 0.000 1.036 257 N CA 1.838 54.810 53.050 -0.130 0.000 0.901 257 N CB 0.225 38.641 38.487 -0.117 0.000 0.976 257 N HN 0.660 nan 8.380 nan 0.000 0.444 258 T N 0.047 114.558 114.554 -0.072 0.000 2.755 258 T HA 0.110 4.460 4.350 -0.000 0.000 0.251 258 T C 0.873 175.545 174.700 -0.046 0.000 1.044 258 T CA 0.161 62.229 62.100 -0.054 0.000 1.154 258 T CB 0.090 68.932 68.868 -0.043 0.000 0.866 258 T HN -0.020 nan 8.240 nan 0.000 0.416 259 L N 2.037 123.230 121.223 -0.049 0.000 2.343 259 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 259 L C -0.139 176.702 176.870 -0.047 0.000 1.056 259 L CA -0.117 54.699 54.840 -0.041 0.000 0.804 259 L CB 1.554 43.592 42.059 -0.035 0.000 1.203 259 L HN 0.322 nan 8.230 nan 0.000 0.440 260 T N 1.180 115.716 114.554 -0.030 0.000 2.944 260 T HA 0.516 4.866 4.350 -0.000 0.000 0.284 260 T C -0.190 174.495 174.700 -0.024 0.000 1.010 260 T CA -0.408 61.679 62.100 -0.021 0.000 1.025 260 T CB 1.647 70.516 68.868 0.000 0.000 1.079 260 T HN 0.566 nan 8.240 nan 0.000 0.516 261 T N 1.410 115.953 114.554 -0.018 0.000 2.876 261 T HA 0.509 4.859 4.350 -0.000 0.000 0.289 261 T C -0.381 174.336 174.700 0.029 0.000 1.014 261 T CA -0.661 61.428 62.100 -0.018 0.000 0.986 261 T CB 1.325 70.149 68.868 -0.073 0.000 1.021 261 T HN 0.399 nan 8.240 nan 0.000 0.458 262 V N 4.470 124.408 119.914 0.040 0.000 2.385 262 V HA 0.242 4.362 4.120 -0.000 0.000 0.269 262 V C 1.216 177.379 176.094 0.115 0.000 1.043 262 V CA -0.471 61.871 62.300 0.070 0.000 0.906 262 V CB 0.469 32.326 31.823 0.057 0.000 0.995 262 V HN 0.834 nan 8.190 nan 0.000 0.467 263 L N 3.604 124.905 121.223 0.130 0.000 2.554 263 L HA 0.164 4.504 4.340 -0.000 0.000 0.226 263 L C 0.815 177.754 176.870 0.115 0.000 1.137 263 L CA 0.115 55.053 54.840 0.163 0.000 0.863 263 L CB -0.273 41.886 42.059 0.167 0.000 0.985 263 L HN 0.436 nan 8.230 nan 0.000 0.451 264 L N 1.999 123.276 121.223 0.089 0.000 2.540 264 L HA -0.062 4.278 4.340 -0.000 0.000 0.276 264 L C 0.793 177.700 176.870 0.062 0.000 1.212 264 L CA 0.555 55.437 54.840 0.070 0.000 0.893 264 L CB 0.076 42.170 42.059 0.058 0.000 1.138 264 L HN 0.206 nan 8.230 nan 0.000 0.491 265 D N 2.263 122.694 120.400 0.052 0.000 2.440 265 D HA 0.005 4.645 4.640 -0.000 0.000 0.269 265 D C 0.682 177.002 176.300 0.034 0.000 1.249 265 D CA -0.146 53.879 54.000 0.040 0.000 1.055 265 D CB 0.397 41.216 40.800 0.033 0.000 1.104 265 D HN 0.610 nan 8.370 nan 0.000 0.561 266 E N -0.965 119.250 120.200 0.025 0.000 2.153 266 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 266 E C 0.774 177.388 176.600 0.022 0.000 0.988 266 E CA 0.857 57.270 56.400 0.021 0.000 0.811 266 E CB -0.084 29.625 29.700 0.015 0.000 0.746 266 E HN 0.369 nan 8.360 nan 0.000 0.466 267 N N -0.019 118.696 118.700 0.024 0.000 2.279 267 N HA 0.089 4.829 4.740 -0.000 0.000 0.226 267 N C -0.011 175.517 175.510 0.030 0.000 1.126 267 N CA 0.624 53.688 53.050 0.025 0.000 0.846 267 N CB 1.431 39.932 38.487 0.022 0.000 1.050 267 N HN 0.157 nan 8.380 nan 0.000 0.502 268 G N 0.450 109.270 108.800 0.033 0.000 2.417 268 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.291 268 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.291 268 G C 0.368 175.294 174.900 0.043 0.000 1.094 268 G CA 0.327 45.450 45.100 0.038 0.000 1.146 268 G HN 0.216 nan 8.290 nan 0.000 0.519 269 V N -0.192 119.749 119.914 0.045 0.000 3.155 269 V HA 0.641 4.761 4.120 -0.000 0.000 0.225 269 V C 2.071 178.198 176.094 0.055 0.000 1.462 269 V CA 1.554 63.883 62.300 0.048 0.000 1.270 269 V CB -0.149 31.698 31.823 0.041 0.000 1.112 269 V HN 2.422 nan 8.190 nan 0.000 0.479 270 G N 1.627 110.461 108.800 0.057 0.000 2.749 270 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.242 270 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.242 270 G C -2.817 172.122 174.900 0.066 0.000 1.364 270 G CA -0.142 45.000 45.100 0.069 0.000 0.888 270 G HN 0.385 nan 8.290 nan 0.000 0.566 271 P HA 0.625 nan 4.420 nan 0.000 0.277 271 P C -0.457 176.894 177.300 0.084 0.000 1.271 271 P CA -0.427 62.718 63.100 0.075 0.000 0.795 271 P CB 0.529 32.283 31.700 0.089 0.000 1.101 272 L N 0.054 121.328 121.223 0.085 0.000 2.504 272 L HA 0.271 4.611 4.340 -0.000 0.000 0.265 272 L C -0.732 176.211 176.870 0.121 0.000 0.975 272 L CA -0.118 54.782 54.840 0.101 0.000 0.864 272 L CB 0.732 42.833 42.059 0.069 0.000 1.212 272 L HN 0.339 nan 8.230 nan 0.000 0.416 273 C N 3.085 122.487 119.300 0.171 0.000 3.060 273 C HA 0.060 4.520 4.460 -0.000 0.000 0.409 273 C C 1.154 176.254 174.990 0.183 0.000 1.128 273 C CA -0.604 58.533 59.018 0.199 0.000 1.170 273 C CB -2.108 25.758 27.740 0.210 0.000 1.762 273 C HN 0.675 nan 8.230 nan 0.000 0.586 274 K N 1.667 122.153 120.400 0.143 0.000 2.368 274 K HA 0.418 4.738 4.320 -0.000 0.000 0.282 274 K C 0.772 177.458 176.600 0.143 0.000 1.035 274 K CA 0.475 56.827 56.287 0.107 0.000 0.973 274 K CB 0.341 32.875 32.500 0.056 0.000 0.957 274 K HN 0.726 nan 8.250 nan 0.000 0.474 275 G N 2.819 111.692 108.800 0.121 0.000 2.368 275 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.290 275 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.290 275 G C -0.029 174.953 174.900 0.138 0.000 1.098 275 G CA 0.003 45.176 45.100 0.123 0.000 1.073 275 G HN 0.809 nan 8.290 nan 0.000 0.511 276 E N -2.365 117.927 120.200 0.154 0.000 2.209 276 E HA -0.240 4.110 4.350 -0.000 0.000 0.223 276 E C 1.057 177.723 176.600 0.110 0.000 1.431 276 E CA 1.552 58.081 56.400 0.214 0.000 0.708 276 E CB -1.831 28.007 29.700 0.230 0.000 1.133 276 E HN 1.722 nan 8.360 nan 0.000 0.358 277 G N 0.342 109.187 108.800 0.075 0.000 2.368 277 G HA2 0.544 4.504 3.960 -0.000 0.000 0.320 277 G HA3 0.544 4.504 3.960 -0.000 0.000 0.320 277 G C -0.555 174.253 174.900 -0.154 0.000 1.158 277 G CA -0.709 44.296 45.100 -0.158 0.000 0.912 277 G HN 0.157 nan 8.290 nan 0.000 0.456 278 L N 2.453 123.510 121.223 -0.277 0.000 2.275 278 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 278 L C -1.002 175.707 176.870 -0.268 0.000 1.046 278 L CA -0.978 53.770 54.840 -0.153 0.000 0.805 278 L CB 0.864 42.813 42.059 -0.184 0.000 1.193 278 L HN 0.518 nan 8.230 nan 0.000 0.426 279 Y N 5.542 125.806 120.300 -0.059 0.000 2.587 279 Y HA 0.347 4.897 4.550 -0.000 0.000 0.328 279 Y C -0.124 175.742 175.900 -0.058 0.000 0.980 279 Y CA -0.737 57.319 58.100 -0.073 0.000 1.272 279 Y CB 0.947 39.362 38.460 -0.074 0.000 1.094 279 Y HN 0.284 nan 8.280 nan 0.000 0.503 280 L N 3.471 124.677 121.223 -0.029 0.000 2.334 280 L HA 0.663 5.003 4.340 -0.000 0.000 0.277 280 L C -0.102 176.765 176.870 -0.006 0.000 1.075 280 L CA -0.337 54.446 54.840 -0.094 0.000 0.804 280 L CB 1.406 43.163 42.059 -0.503 0.000 1.174 280 L HN 0.594 nan 8.230 nan 0.000 0.438 281 S N 1.559 117.366 115.700 0.177 0.000 2.535 281 S HA 0.764 5.234 4.470 -0.000 0.000 0.272 281 S C -0.646 174.302 174.600 0.579 0.000 1.149 281 S CA -0.926 57.438 58.200 0.273 0.000 0.888 281 S CB 1.982 65.242 63.200 0.099 0.000 1.110 281 S HN 0.963 nan 8.310 nan 0.000 0.463 282 C N -0.320 119.390 119.300 0.683 0.000 3.165 282 C HA 0.907 5.367 4.460 -0.000 0.000 0.345 282 C C -1.814 173.330 174.990 0.256 0.000 1.367 282 C CA -0.465 58.953 59.018 0.666 0.000 1.205 282 C CB 0.474 28.584 27.740 0.617 0.000 1.447 282 C HN 1.718 nan 8.230 nan 0.000 0.451 283 V N -1.236 118.713 119.914 0.058 0.000 2.789 283 V HA 0.681 4.801 4.120 -0.000 0.000 0.300 283 V C -1.645 174.441 176.094 -0.014 0.000 1.184 283 V CA -0.212 62.010 62.300 -0.129 0.000 0.930 283 V CB 1.886 33.462 31.823 -0.411 0.000 1.041 283 V HN 0.963 nan 8.190 nan 0.000 0.430 284 D N 4.591 125.004 120.400 0.022 0.000 2.443 284 D HA 0.406 5.046 4.640 -0.000 0.000 0.281 284 D C -0.594 175.720 176.300 0.023 0.000 1.210 284 D CA -0.147 53.960 54.000 0.178 0.000 0.875 284 D CB 2.015 42.979 40.800 0.273 0.000 1.125 284 D HN 0.464 nan 8.370 nan 0.000 0.503 285 I N 1.532 122.006 120.570 -0.160 0.000 2.471 285 I HA 0.062 4.232 4.170 -0.000 0.000 0.286 285 I C 1.775 177.785 176.117 -0.178 0.000 1.079 285 I CA 0.168 61.347 61.300 -0.201 0.000 1.398 285 I CB 0.776 38.644 38.000 -0.220 0.000 1.403 285 I HN 0.178 nan 8.210 nan 0.000 0.530 286 M N 3.621 123.176 119.600 -0.075 0.000 2.461 286 M HA 0.353 4.833 4.480 -0.000 0.000 0.255 286 M C 0.851 177.090 176.300 -0.102 0.000 1.137 286 M CA 0.278 55.562 55.300 -0.026 0.000 1.086 286 M CB -0.152 32.447 32.600 -0.002 0.000 1.356 286 M HN 0.859 nan 8.290 nan 0.000 0.487 287 G N 0.692 109.396 108.800 -0.161 0.000 2.384 287 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.668 287 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.668 287 G C -1.915 172.844 174.900 -0.235 0.000 1.280 287 G CA -0.964 43.862 45.100 -0.458 0.000 0.992 287 G HN 0.352 nan 8.290 nan 0.000 0.512 288 W N -0.509 120.945 121.300 0.257 0.000 2.436 288 W HA 0.847 5.507 4.660 -0.000 0.000 0.347 288 W C 0.495 177.128 176.519 0.190 0.000 1.136 288 W CA -1.327 56.180 57.345 0.270 0.000 1.286 288 W CB 0.864 30.456 29.460 0.220 0.000 1.253 288 W HN 0.617 nan 8.180 nan 0.000 0.617 289 R N 1.438 122.190 120.500 0.421 0.000 2.343 289 R HA 0.588 4.928 4.340 -0.000 0.000 0.320 289 R C -1.735 174.582 176.300 0.028 0.000 0.956 289 R CA -0.585 55.626 56.100 0.185 0.000 0.836 289 R CB 1.187 31.555 30.300 0.113 0.000 1.151 289 R HN 0.574 nan 8.270 nan 0.000 0.450 290 V N 4.075 123.940 119.914 -0.082 0.000 2.347 290 V HA 0.187 4.307 4.120 -0.000 0.000 0.280 290 V C 0.449 176.424 176.094 -0.198 0.000 1.021 290 V CA -0.901 61.239 62.300 -0.267 0.000 0.847 290 V CB 1.166 32.709 31.823 -0.466 0.000 0.990 290 V HN 0.944 nan 8.190 nan 0.000 0.444 291 T N 2.358 116.805 114.554 -0.178 0.000 2.866 291 T HA 0.057 4.407 4.350 -0.000 0.000 0.293 291 T C 0.389 174.959 174.700 -0.216 0.000 1.005 291 T CA -0.446 61.553 62.100 -0.169 0.000 1.162 291 T CB 0.359 69.171 68.868 -0.092 0.000 0.968 291 T HN 0.514 nan 8.240 nan 0.000 0.530 292 R N 3.785 124.076 120.500 -0.349 0.000 2.413 292 R HA 0.188 4.528 4.340 -0.000 0.000 0.333 292 R C 0.454 176.465 176.300 -0.481 0.000 1.074 292 R CA 0.197 55.976 56.100 -0.535 0.000 0.982 292 R CB -1.388 28.133 30.300 -1.298 0.000 0.981 292 R HN 1.067 nan 8.270 nan 0.000 0.452 293 N N 2.102 120.634 118.700 -0.280 0.000 2.707 293 N HA -0.129 4.611 4.740 -0.000 0.000 0.386 293 N C -1.089 174.358 175.510 -0.105 0.000 0.759 293 N CA -0.363 52.552 53.050 -0.225 0.000 1.943 293 N CB 0.031 38.413 38.487 -0.175 0.000 1.201 293 N HN 0.184 nan 8.380 nan 0.000 1.983 294 Y N 1.672 121.904 120.300 -0.113 0.000 2.719 294 Y HA 0.406 4.956 4.550 -0.000 0.000 0.335 294 Y C -0.256 175.584 175.900 -0.099 0.000 1.198 294 Y CA -0.166 57.881 58.100 -0.088 0.000 1.274 294 Y CB 0.251 38.670 38.460 -0.068 0.000 1.500 294 Y HN 0.291 nan 8.280 nan 0.000 0.616 295 D N 0.300 120.757 120.400 0.096 0.000 3.139 295 D HA 0.267 4.907 4.640 -0.000 0.000 0.268 295 D C -0.833 175.474 176.300 0.011 0.000 1.322 295 D CA 0.125 54.122 54.000 -0.004 0.000 0.940 295 D CB -0.224 40.585 40.800 0.015 0.000 1.050 295 D HN 0.004 nan 8.370 nan 0.000 0.503 296 V N 0.579 120.486 119.914 -0.011 0.000 2.686 296 V HA 0.085 4.205 4.120 -0.000 0.000 0.295 296 V C 0.845 176.930 176.094 -0.015 0.000 1.055 296 V CA -0.098 62.205 62.300 0.004 0.000 1.050 296 V CB 1.224 33.067 31.823 0.032 0.000 0.984 296 V HN 0.404 nan 8.190 nan 0.000 0.482 297 H N 1.256 120.294 119.070 -0.054 0.000 2.674 297 H HA 0.256 4.812 4.556 -0.000 0.000 0.274 297 H C 0.537 176.019 175.328 0.257 0.000 1.121 297 H CA -0.363 55.675 56.048 -0.016 0.000 1.132 297 H CB -0.212 29.290 29.762 -0.433 0.000 1.606 297 H HN 0.860 nan 8.280 nan 0.000 0.558 298 H N 0.196 119.347 119.070 0.136 0.000 3.199 298 H HA -0.182 4.374 4.556 -0.000 0.000 0.267 298 H C -0.177 175.532 175.328 0.635 0.000 0.848 298 H CA -0.060 56.189 56.048 0.336 0.000 1.426 298 H CB -0.425 29.401 29.762 0.107 0.000 1.350 298 H HN 0.579 nan 8.280 nan 0.000 0.527 299 W N 3.260 124.913 121.300 0.589 0.000 2.315 299 W HA 0.456 5.116 4.660 -0.000 0.000 0.316 299 W C 0.030 176.789 176.519 0.401 0.000 1.211 299 W CA -1.631 55.996 57.345 0.470 0.000 1.201 299 W CB 0.662 30.278 29.460 0.259 0.000 1.184 299 W HN 0.456 nan 8.180 nan 0.000 0.544 300 R N 2.239 123.012 120.500 0.454 0.000 2.404 300 R HA 0.589 4.929 4.340 -0.000 0.000 0.291 300 R C 0.132 176.338 176.300 -0.158 0.000 1.025 300 R CA -0.238 55.819 56.100 -0.072 0.000 0.991 300 R CB 1.064 31.208 30.300 -0.261 0.000 1.053 300 R HN 0.837 nan 8.270 nan 0.000 0.479 301 G N 2.717 111.339 108.800 -0.296 0.000 2.644 301 G HA2 0.652 4.612 3.960 -0.000 0.000 0.307 301 G HA3 0.652 4.612 3.960 -0.000 0.000 0.307 301 G C -1.427 173.332 174.900 -0.234 0.000 1.250 301 G CA -0.717 44.256 45.100 -0.212 0.000 0.996 301 G HN 0.469 nan 8.290 nan 0.000 0.489 302 L N 0.540 121.681 121.223 -0.136 0.000 2.415 302 L HA 0.525 4.865 4.340 -0.000 0.000 0.256 302 L C -2.216 174.625 176.870 -0.048 0.000 1.010 302 L CA -1.909 52.863 54.840 -0.114 0.000 0.826 302 L CB 3.492 45.495 42.059 -0.094 0.000 1.405 302 L HN 0.394 nan 8.230 nan 0.000 0.410 303 P HA 0.352 nan 4.420 nan 0.000 0.284 303 P C -1.613 175.752 177.300 0.108 0.000 1.292 303 P CA -0.708 62.439 63.100 0.078 0.000 0.800 303 P CB 1.415 33.178 31.700 0.106 0.000 1.188 304 R N 0.061 120.707 120.500 0.242 0.000 2.533 304 R HA 0.316 4.656 4.340 -0.000 0.000 0.288 304 R C -1.156 175.407 176.300 0.438 0.000 1.039 304 R CA -0.730 55.509 56.100 0.232 0.000 0.909 304 R CB 1.099 31.523 30.300 0.206 0.000 1.195 304 R HN 0.505 nan 8.270 nan 0.000 0.438 305 Y N 4.109 124.446 120.300 0.061 0.000 2.299 305 Y HA 0.443 4.993 4.550 -0.000 0.000 0.335 305 Y C -1.266 174.650 175.900 0.028 0.000 1.287 305 Y CA 0.404 58.591 58.100 0.145 0.000 1.424 305 Y CB 0.711 39.160 38.460 -0.017 0.000 1.326 305 Y HN 0.500 nan 8.280 nan 0.000 0.567 306 F N 3.459 123.100 119.950 -0.515 0.000 2.623 306 F HA 0.328 4.855 4.527 -0.000 0.000 0.323 306 F C -0.837 174.627 175.800 -0.560 0.000 1.158 306 F CA -1.213 56.596 58.000 -0.318 0.000 1.030 306 F CB 1.764 40.654 39.000 -0.183 0.000 1.280 306 F HN 0.314 nan 8.300 nan 0.000 0.474 307 K N 4.600 124.988 120.400 -0.019 0.000 2.575 307 K HA 0.600 4.920 4.320 -0.000 0.000 0.236 307 K C -1.515 175.117 176.600 0.053 0.000 0.976 307 K CA -0.527 55.758 56.287 -0.003 0.000 0.985 307 K CB 0.653 33.280 32.500 0.213 0.000 1.198 307 K HN 0.535 nan 8.250 nan 0.000 0.464 308 I N 2.987 123.571 120.570 0.022 0.000 2.342 308 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 308 I C 0.146 176.262 176.117 -0.003 0.000 1.010 308 I CA -0.096 61.223 61.300 0.032 0.000 1.308 308 I CB 1.650 39.657 38.000 0.013 0.000 1.400 308 I HN 0.397 nan 8.210 nan 0.000 0.488 309 T N 7.334 121.901 114.554 0.021 0.000 2.781 309 T HA 0.669 5.019 4.350 -0.000 0.000 0.305 309 T C -0.351 174.357 174.700 0.014 0.000 1.001 309 T CA -0.645 61.463 62.100 0.014 0.000 0.950 309 T CB 0.318 69.207 68.868 0.034 0.000 0.955 309 T HN 0.391 nan 8.240 nan 0.000 0.471 310 L N 1.163 122.378 121.223 -0.014 0.000 2.409 310 L HA 0.797 5.137 4.340 -0.000 0.000 0.262 310 L C -0.386 176.536 176.870 0.087 0.000 0.992 310 L CA -1.262 53.591 54.840 0.021 0.000 0.817 310 L CB 1.854 43.910 42.059 -0.004 0.000 1.350 310 L HN 0.697 nan 8.230 nan 0.000 0.411 311 R N 1.178 121.770 120.500 0.153 0.000 2.944 311 R HA 0.761 5.101 4.340 -0.000 0.000 0.233 311 R C -1.019 175.428 176.300 0.245 0.000 1.346 311 R CA -1.033 55.178 56.100 0.185 0.000 1.082 311 R CB 1.515 31.868 30.300 0.089 0.000 1.434 311 R HN 0.647 nan 8.270 nan 0.000 0.510 312 K N 0.605 121.041 120.400 0.061 0.000 2.206 312 K HA 0.360 4.680 4.320 -0.000 0.000 0.264 312 K C -0.675 175.772 176.600 -0.255 0.000 0.967 312 K CA -0.779 55.403 56.287 -0.176 0.000 0.844 312 K CB 2.169 34.435 32.500 -0.391 0.000 1.099 312 K HN 0.444 nan 8.250 nan 0.000 0.441 313 R N 2.206 122.540 120.500 -0.276 0.000 2.807 313 R HA 0.360 4.700 4.340 -0.000 0.000 0.276 313 R C -1.314 174.814 176.300 -0.286 0.000 0.979 313 R CA -0.693 55.274 56.100 -0.222 0.000 0.928 313 R CB 1.158 31.434 30.300 -0.039 0.000 1.191 313 R HN 0.592 nan 8.270 nan 0.000 0.471 314 W N 3.060 124.349 121.300 -0.019 0.000 2.376 314 W HA 0.468 5.128 4.660 -0.000 0.000 0.322 314 W C -0.307 176.202 176.519 -0.017 0.000 1.160 314 W CA -0.318 57.012 57.345 -0.025 0.000 1.218 314 W CB 1.663 31.112 29.460 -0.019 0.000 1.205 314 W HN 0.242 nan 8.180 nan 0.000 0.559 315 V N 0.042 120.151 119.914 0.325 0.000 3.112 315 V HA 0.478 4.598 4.120 -0.000 0.000 0.310 315 V C -0.855 175.311 176.094 0.120 0.000 1.364 315 V CA -1.804 60.593 62.300 0.161 0.000 1.058 315 V CB 1.557 33.435 31.823 0.091 0.000 1.079 315 V HN 0.371 nan 8.190 nan 0.000 0.463 316 K N 1.585 122.021 120.400 0.059 0.000 2.159 316 K HA 0.367 4.687 4.320 -0.000 0.000 0.266 316 K C -0.401 176.205 176.600 0.009 0.000 0.975 316 K CA -0.648 55.656 56.287 0.028 0.000 0.865 316 K CB 1.055 33.559 32.500 0.007 0.000 1.087 316 K HN 0.791 nan 8.250 nan 0.000 0.446 317 N N 4.116 122.827 118.700 0.017 0.000 2.411 317 N HA -0.018 4.722 4.740 -0.000 0.000 0.265 317 N C -2.143 173.318 175.510 -0.082 0.000 1.266 317 N CA -1.237 51.819 53.050 0.011 0.000 0.889 317 N CB 0.992 39.523 38.487 0.074 0.000 1.069 317 N HN 0.338 nan 8.380 nan 0.000 0.476 318 P HA 0.079 nan 4.420 nan 0.000 0.239 318 P C 0.443 177.501 177.300 -0.403 0.000 1.188 318 P CA 0.575 63.471 63.100 -0.339 0.000 0.794 318 P CB 0.106 31.555 31.700 -0.419 0.000 0.937 319 Y N 0.813 121.121 120.300 0.013 0.000 2.333 319 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 319 Y C -0.338 175.563 175.900 0.002 0.000 1.144 319 Y CA 0.770 58.875 58.100 0.009 0.000 1.228 319 Y CB -2.674 35.791 38.460 0.008 0.000 0.985 319 Y HN 0.194 nan 8.280 nan 0.000 0.542 320 P HA -0.145 nan 4.420 nan 0.000 0.226 320 P C 0.187 177.495 177.300 0.013 0.000 1.146 320 P CA 1.106 64.234 63.100 0.046 0.000 0.773 320 P CB -0.108 31.606 31.700 0.023 0.000 0.772 321 M N 0.537 120.134 119.600 -0.006 0.000 3.254 321 M HA 0.269 4.749 4.480 -0.000 0.000 0.257 321 M C 0.733 177.028 176.300 -0.010 0.000 1.490 321 M CA -1.572 53.712 55.300 -0.026 0.000 1.620 321 M CB -1.533 31.046 32.600 -0.035 0.000 1.157 321 M HN -0.163 nan 8.290 nan 0.000 0.541 322 A N 2.192 125.006 122.820 -0.010 0.000 2.653 322 A HA 0.090 4.410 4.320 -0.000 0.000 0.227 322 A C 1.571 179.151 177.584 -0.007 0.000 1.066 322 A CA 0.807 52.843 52.037 -0.002 0.000 0.771 322 A CB -0.114 18.878 19.000 -0.014 0.000 0.980 322 A HN 0.964 nan 8.150 nan 0.000 0.507 323 S N 1.769 117.474 115.700 0.008 0.000 1.997 323 S HA -0.345 4.125 4.470 -0.000 0.000 0.506 323 S C 1.375 175.978 174.600 0.005 0.000 0.944 323 S CA 2.349 60.555 58.200 0.011 0.000 3.123 323 S CB -1.304 61.900 63.200 0.007 0.000 2.202 323 S HN 0.885 nan 8.310 nan 0.000 0.542 324 L N 1.172 122.389 121.223 -0.011 0.000 2.492 324 L HA 0.310 4.650 4.340 -0.000 0.000 0.223 324 L C 2.246 179.078 176.870 -0.064 0.000 1.132 324 L CA 0.347 55.180 54.840 -0.013 0.000 0.850 324 L CB -0.533 41.521 42.059 -0.008 0.000 0.966 324 L HN 0.383 nan 8.230 nan 0.000 0.454 325 I N -0.260 120.247 120.570 -0.105 0.000 3.001 325 I HA -0.161 4.009 4.170 -0.000 0.000 0.268 325 I C 1.715 177.607 176.117 -0.375 0.000 1.267 325 I CA 1.345 62.511 61.300 -0.223 0.000 1.472 325 I CB -0.106 37.797 38.000 -0.163 0.000 1.089 325 I HN 0.432 nan 8.210 nan 0.000 0.468 326 S N -2.942 112.659 115.700 -0.164 0.000 2.760 326 S HA 0.183 4.653 4.470 -0.000 0.000 0.263 326 S C 0.915 175.628 174.600 0.188 0.000 1.007 326 S CA -0.441 57.753 58.200 -0.011 0.000 1.358 326 S CB 0.164 63.373 63.200 0.015 0.000 1.228 326 S HN 0.101 nan 8.310 nan 0.000 0.684 327 S N 1.951 117.722 115.700 0.118 0.000 2.330 327 S HA 0.155 4.625 4.470 -0.000 0.000 0.204 327 S C 0.658 175.351 174.600 0.155 0.000 1.444 327 S CA 0.314 58.583 58.200 0.114 0.000 1.682 327 S CB -0.537 62.708 63.200 0.074 0.000 0.487 327 S HN 0.687 nan 8.310 nan 0.000 0.381 328 L N 2.127 123.418 121.223 0.113 0.000 2.583 328 L HA 0.058 4.398 4.340 -0.000 0.000 0.280 328 L C 0.113 177.091 176.870 0.178 0.000 1.261 328 L CA 0.261 55.163 54.840 0.104 0.000 1.164 328 L CB -0.441 41.658 42.059 0.067 0.000 1.402 328 L HN 0.606 nan 8.230 nan 0.000 0.443 329 F N 2.987 122.938 119.950 0.003 0.000 2.531 329 F HA 0.306 4.833 4.527 -0.000 0.000 0.273 329 F C 1.091 176.891 175.800 -0.001 0.000 0.960 329 F CA -0.103 57.898 58.000 0.002 0.000 1.207 329 F CB -0.108 38.893 39.000 0.001 0.000 1.012 329 F HN 0.372 nan 8.300 nan 0.000 0.738 330 N N 0.599 119.070 118.700 -0.381 0.000 2.271 330 N HA 0.060 4.800 4.740 -0.000 0.000 0.276 330 N C -0.635 174.727 175.510 -0.246 0.000 1.292 330 N CA 0.012 52.778 53.050 -0.473 0.000 0.934 330 N CB -0.114 38.173 38.487 -0.332 0.000 1.037 330 N HN 0.160 nan 8.380 nan 0.000 0.483 331 N N 0.830 119.417 118.700 -0.187 0.000 3.050 331 N HA 0.052 4.792 4.740 -0.000 0.000 0.289 331 N C 0.075 175.538 175.510 -0.079 0.000 1.209 331 N CA -0.124 52.857 53.050 -0.116 0.000 1.154 331 N CB 0.310 38.737 38.487 -0.099 0.000 1.444 331 N HN 0.365 nan 8.380 nan 0.000 0.529 332 M N 0.422 119.982 119.600 -0.067 0.000 2.504 332 M HA 0.203 4.683 4.480 -0.000 0.000 0.222 332 M C -0.555 175.730 176.300 -0.025 0.000 1.566 332 M CA 0.303 55.581 55.300 -0.036 0.000 1.099 332 M CB 0.190 32.777 32.600 -0.023 0.000 1.428 332 M HN 0.182 nan 8.290 nan 0.000 0.556 333 L N 3.697 124.904 121.223 -0.027 0.000 2.780 333 L HA -0.069 4.271 4.340 -0.000 0.000 0.275 333 L C -1.670 175.191 176.870 -0.015 0.000 1.153 333 L CA -0.815 54.017 54.840 -0.014 0.000 0.993 333 L CB -0.620 41.432 42.059 -0.012 0.000 1.319 333 L HN 0.204 nan 8.230 nan 0.000 0.479 334 P HA -0.033 nan 4.420 nan 0.000 0.210 334 P C 0.104 177.401 177.300 -0.005 0.000 1.141 334 P CA 0.495 63.591 63.100 -0.006 0.000 0.757 334 P CB 0.273 31.972 31.700 -0.001 0.000 0.567 335 Q N -2.313 117.487 119.800 -0.001 0.000 3.019 335 Q HA 0.242 4.582 4.340 -0.000 0.000 0.337 335 Q C 0.941 176.942 176.000 0.003 0.000 0.900 335 Q CA -0.445 55.358 55.803 0.000 0.000 0.800 335 Q CB 0.739 29.477 28.738 0.000 0.000 1.437 335 Q HN -0.005 nan 8.270 nan 0.000 0.505 336 V N -0.339 119.577 119.914 0.004 0.000 2.232 336 V HA -0.080 4.040 4.120 -0.000 0.000 0.237 336 V C 0.451 176.548 176.094 0.005 0.000 1.035 336 V CA 1.076 63.379 62.300 0.005 0.000 0.988 336 V CB -1.168 30.658 31.823 0.005 0.000 0.636 336 V HN 0.740 nan 8.190 nan 0.000 0.456 337 Q N 2.209 122.012 119.800 0.005 0.000 4.078 337 Q HA 0.133 4.473 4.340 -0.000 0.000 0.380 337 Q C 0.180 176.183 176.000 0.005 0.000 1.164 337 Q CA 0.934 56.740 55.803 0.005 0.000 1.246 337 Q CB -1.246 27.495 28.738 0.005 0.000 1.084 337 Q HN 0.922 nan 8.270 nan 0.000 0.492 338 G N 2.095 110.899 108.800 0.006 0.000 2.742 338 G HA2 0.297 4.257 3.960 -0.000 0.000 0.296 338 G HA3 0.297 4.257 3.960 -0.000 0.000 0.296 338 G C -1.244 173.660 174.900 0.006 0.000 1.436 338 G CA -0.843 44.260 45.100 0.006 0.000 0.928 338 G HN 0.514 nan 8.290 nan 0.000 0.520 339 Q N 1.163 120.966 119.800 0.006 0.000 3.303 339 Q HA -0.130 4.210 4.340 -0.000 0.000 0.358 339 Q C -1.656 174.348 176.000 0.006 0.000 1.358 339 Q CA 0.039 55.845 55.803 0.006 0.000 0.839 339 Q CB 0.242 28.984 28.738 0.006 0.000 1.299 339 Q HN 0.350 nan 8.270 nan 0.000 0.576 340 P HA -0.153 nan 4.420 nan 0.000 0.255 340 P C -0.568 176.736 177.300 0.007 0.000 1.173 340 P CA 0.745 63.848 63.100 0.005 0.000 0.780 340 P CB 0.397 32.100 31.700 0.004 0.000 0.758 341 M N 3.305 122.909 119.600 0.007 0.000 2.963 341 M HA 0.194 4.674 4.480 -0.000 0.000 0.350 341 M C 0.540 176.845 176.300 0.009 0.000 1.253 341 M CA -0.136 55.169 55.300 0.009 0.000 0.856 341 M CB -0.471 32.135 32.600 0.011 0.000 1.356 341 M HN 0.517 nan 8.290 nan 0.000 0.510 342 E N -2.033 118.171 120.200 0.007 0.000 1.975 342 E HA 0.541 4.891 4.350 -0.000 0.000 0.240 342 E C -0.018 176.585 176.600 0.005 0.000 1.652 342 E CA -0.712 55.692 56.400 0.007 0.000 0.996 342 E CB -0.081 29.623 29.700 0.007 0.000 1.487 342 E HN 0.188 nan 8.360 nan 0.000 0.533 343 G N 0.701 109.503 108.800 0.004 0.000 2.804 343 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.230 343 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.230 343 G C 0.434 175.335 174.900 0.001 0.000 1.386 343 G CA 0.406 45.508 45.100 0.003 0.000 0.875 343 G HN 0.947 nan 8.290 nan 0.000 0.557 344 E N -0.454 119.746 120.200 0.000 0.000 2.505 344 E HA 0.050 4.400 4.350 -0.000 0.000 0.197 344 E C 1.127 177.726 176.600 -0.001 0.000 1.111 344 E CA 1.123 57.523 56.400 -0.001 0.000 0.887 344 E CB -0.128 29.570 29.700 -0.002 0.000 0.913 344 E HN 0.504 nan 8.360 nan 0.000 0.517 345 N N -0.038 118.662 118.700 0.000 0.000 2.118 345 N HA -0.021 4.719 4.740 -0.000 0.000 0.226 345 N C -0.575 174.936 175.510 0.001 0.000 1.305 345 N CA -0.069 52.981 53.050 0.000 0.000 0.890 345 N CB 1.388 39.875 38.487 0.001 0.000 1.118 345 N HN -0.005 nan 8.380 nan 0.000 0.511 346 T N 0.682 115.237 114.554 0.002 0.000 2.830 346 T HA -0.143 4.207 4.350 -0.000 0.000 0.282 346 T C 0.672 175.374 174.700 0.004 0.000 1.024 346 T CA 0.805 62.907 62.100 0.004 0.000 1.144 346 T CB 0.386 69.257 68.868 0.005 0.000 1.035 346 T HN 0.114 nan 8.240 nan 0.000 0.507 347 Q N 3.162 122.965 119.800 0.006 0.000 2.294 347 Q HA 0.300 4.640 4.340 -0.000 0.000 0.256 347 Q C -0.330 175.675 176.000 0.008 0.000 0.907 347 Q CA -0.016 55.791 55.803 0.006 0.000 0.954 347 Q CB 0.423 29.165 28.738 0.007 0.000 1.102 347 Q HN 0.454 nan 8.270 nan 0.000 0.429 348 V N 1.315 121.234 119.914 0.009 0.000 2.294 348 V HA 0.107 4.227 4.120 -0.000 0.000 0.272 348 V C 0.784 176.884 176.094 0.010 0.000 1.027 348 V CA -0.220 62.087 62.300 0.012 0.000 0.823 348 V CB 1.225 33.056 31.823 0.013 0.000 1.030 348 V HN 0.432 nan 8.190 nan 0.000 0.457 349 E N 3.268 123.476 120.200 0.012 0.000 2.285 349 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 349 E C 0.658 177.266 176.600 0.013 0.000 0.997 349 E CA 0.431 56.837 56.400 0.010 0.000 0.845 349 E CB 0.917 30.624 29.700 0.011 0.000 0.782 349 E HN 0.810 nan 8.360 nan 0.000 0.491 350 E N -0.680 119.532 120.200 0.020 0.000 2.403 350 E HA 0.338 4.688 4.350 -0.000 0.000 0.280 350 E C -1.979 174.641 176.600 0.033 0.000 1.101 350 E CA -0.478 55.936 56.400 0.024 0.000 0.856 350 E CB 1.924 31.642 29.700 0.031 0.000 1.303 350 E HN -0.131 nan 8.360 nan 0.000 0.441 351 V N 1.764 121.699 119.914 0.036 0.000 3.077 351 V HA 0.643 4.763 4.120 -0.000 0.000 0.299 351 V C -1.294 174.826 176.094 0.044 0.000 1.276 351 V CA -0.738 61.590 62.300 0.046 0.000 0.993 351 V CB 2.127 33.972 31.823 0.036 0.000 1.076 351 V HN 0.769 nan 8.190 nan 0.000 0.434 352 R N 2.398 122.940 120.500 0.069 0.000 2.680 352 R HA 0.896 5.236 4.340 -0.000 0.000 0.269 352 R C -2.228 174.116 176.300 0.074 0.000 1.026 352 R CA -0.727 55.386 56.100 0.021 0.000 0.889 352 R CB 2.096 32.385 30.300 -0.018 0.000 1.241 352 R HN 0.353 nan 8.270 nan 0.000 0.463 353 V N 1.767 121.662 119.914 -0.032 0.000 2.638 353 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 353 V C -1.390 174.695 176.094 -0.014 0.000 1.052 353 V CA -0.765 61.581 62.300 0.076 0.000 0.885 353 V CB 1.581 33.431 31.823 0.046 0.000 0.999 353 V HN 0.647 nan 8.190 nan 0.000 0.424 354 Y N 1.495 121.804 120.300 0.017 0.000 2.562 354 Y HA 0.568 5.118 4.550 -0.000 0.000 0.343 354 Y C 0.698 176.604 175.900 0.010 0.000 1.025 354 Y CA -0.845 57.263 58.100 0.013 0.000 1.082 354 Y CB 2.312 40.778 38.460 0.010 0.000 1.264 354 Y HN 0.682 nan 8.280 nan 0.000 0.478 355 D N -0.517 119.990 120.400 0.179 0.000 2.119 355 D HA 0.081 4.721 4.640 -0.000 0.000 0.311 355 D C 0.982 177.330 176.300 0.080 0.000 1.155 355 D CA 0.534 54.594 54.000 0.100 0.000 1.036 355 D CB 0.480 41.317 40.800 0.062 0.000 1.855 355 D HN 0.777 nan 8.370 nan 0.000 0.523 356 G N 0.032 108.880 108.800 0.079 0.000 2.468 356 G HA2 0.358 4.318 3.960 -0.000 0.000 0.264 356 G HA3 0.358 4.318 3.960 -0.000 0.000 0.264 356 G C -0.072 174.864 174.900 0.061 0.000 1.460 356 G CA 1.035 46.169 45.100 0.058 0.000 1.060 356 G HN 0.230 nan 8.290 nan 0.000 0.543 357 T N -1.703 112.877 114.554 0.044 0.000 3.523 357 T HA 0.370 4.720 4.350 -0.000 0.000 0.265 357 T C -0.324 174.392 174.700 0.028 0.000 0.986 357 T CA -0.521 61.601 62.100 0.036 0.000 1.616 357 T CB 0.343 69.225 68.868 0.023 0.000 0.803 357 T HN 0.784 nan 8.240 nan 0.000 0.603 358 E N 1.476 121.696 120.200 0.033 0.000 2.318 358 E HA 0.585 4.935 4.350 -0.000 0.000 0.265 358 E C -2.587 174.022 176.600 0.016 0.000 1.069 358 E CA -1.870 54.542 56.400 0.020 0.000 0.893 358 E CB 0.348 30.057 29.700 0.016 0.000 1.076 358 E HN 0.175 nan 8.360 nan 0.000 0.414 359 P HA 0.063 nan 4.420 nan 0.000 0.279 359 P C -0.984 176.317 177.300 0.002 0.000 1.239 359 P CA -0.599 62.503 63.100 0.005 0.000 0.789 359 P CB 0.950 32.651 31.700 0.001 0.000 0.933 360 V N 3.302 123.217 119.914 0.002 0.000 2.938 360 V HA -0.091 4.029 4.120 -0.000 0.000 0.284 360 V C -1.381 174.706 176.094 -0.012 0.000 1.027 360 V CA -0.938 61.361 62.300 -0.002 0.000 1.208 360 V CB -1.672 30.148 31.823 -0.005 0.000 0.806 360 V HN 0.584 nan 8.190 nan 0.000 0.445 361 P HA 0.247 nan 4.420 nan 0.000 0.272 361 P C 0.980 178.249 177.300 -0.051 0.000 1.230 361 P CA 0.383 63.460 63.100 -0.038 0.000 0.788 361 P CB 1.308 32.977 31.700 -0.051 0.000 0.949 362 G N 1.374 110.138 108.800 -0.061 0.000 2.620 362 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.180 362 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.180 362 G C 0.190 175.031 174.900 -0.098 0.000 1.545 362 G CA 0.114 45.176 45.100 -0.064 0.000 0.866 362 G HN 0.729 nan 8.290 nan 0.000 0.432 363 D N 1.820 122.133 120.400 -0.145 0.000 2.662 363 D HA -0.029 4.611 4.640 -0.000 0.000 0.233 363 D C -0.979 175.170 176.300 -0.250 0.000 1.129 363 D CA -0.633 53.233 54.000 -0.223 0.000 0.851 363 D CB 1.514 42.071 40.800 -0.406 0.000 1.152 363 D HN 0.065 nan 8.370 nan 0.000 0.507 364 P HA -0.026 nan 4.420 nan 0.000 0.234 364 P C 0.901 178.146 177.300 -0.091 0.000 1.175 364 P CA 0.154 63.197 63.100 -0.094 0.000 0.801 364 P CB 0.475 32.155 31.700 -0.035 0.000 0.891 365 D N -0.270 120.062 120.400 -0.113 0.000 2.310 365 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 365 D C 1.110 177.436 176.300 0.042 0.000 0.965 365 D CA 0.012 54.043 54.000 0.052 0.000 0.879 365 D CB -0.655 40.304 40.800 0.266 0.000 0.921 365 D HN 0.072 nan 8.370 nan 0.000 0.510 366 M N 1.171 120.465 119.600 -0.511 0.000 2.148 366 M HA -0.173 4.307 4.480 -0.000 0.000 0.443 366 M C -0.638 175.708 176.300 0.077 0.000 1.197 366 M CA 0.950 55.935 55.300 -0.525 0.000 0.698 366 M CB 0.298 32.692 32.600 -0.343 0.000 1.885 366 M HN -0.092 nan 8.290 nan 0.000 0.540 367 T N 6.483 121.269 114.554 0.386 0.000 2.940 367 T HA 0.879 5.229 4.350 -0.000 0.000 0.288 367 T C -0.358 174.433 174.700 0.152 0.000 1.033 367 T CA -0.985 61.252 62.100 0.228 0.000 1.033 367 T CB 2.036 71.012 68.868 0.181 0.000 1.079 367 T HN 0.843 nan 8.240 nan 0.000 0.496 368 R N 0.543 121.116 120.500 0.122 0.000 2.774 368 R HA 0.500 4.840 4.340 -0.000 0.000 0.279 368 R C -2.097 174.417 176.300 0.357 0.000 1.022 368 R CA -0.803 55.438 56.100 0.236 0.000 0.855 368 R CB 1.102 31.466 30.300 0.107 0.000 1.279 368 R HN 0.796 nan 8.270 nan 0.000 0.485 369 Y N -2.209 118.071 120.300 -0.033 0.000 3.045 369 Y HA 0.519 5.069 4.550 -0.000 0.000 0.387 369 Y C -2.254 173.625 175.900 -0.036 0.000 1.306 369 Y CA -1.034 57.043 58.100 -0.038 0.000 1.121 369 Y CB -0.040 38.400 38.460 -0.033 0.000 2.062 369 Y HN 0.286 nan 8.280 nan 0.000 0.416 370 V N 2.684 122.313 119.914 -0.474 0.000 2.417 370 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 370 V C -0.336 175.408 176.094 -0.583 0.000 1.024 370 V CA -0.249 61.752 62.300 -0.497 0.000 0.861 370 V CB 0.871 32.577 31.823 -0.196 0.000 0.985 370 V HN 0.859 nan 8.190 nan 0.000 0.436 371 D N 3.689 123.705 120.400 -0.639 0.000 2.414 371 D HA 0.152 4.792 4.640 -0.000 0.000 0.251 371 D C 1.293 177.383 176.300 -0.350 0.000 1.252 371 D CA -0.615 53.114 54.000 -0.451 0.000 0.999 371 D CB 0.677 41.219 40.800 -0.430 0.000 1.093 371 D HN 0.338 nan 8.370 nan 0.000 0.515 372 R N -1.098 119.141 120.500 -0.436 0.000 2.295 372 R HA -0.221 4.119 4.340 -0.000 0.000 0.265 372 R C 0.093 176.239 176.300 -0.256 0.000 1.203 372 R CA 1.846 57.669 56.100 -0.462 0.000 1.023 372 R CB -0.363 29.423 30.300 -0.857 0.000 0.880 372 R HN 0.700 nan 8.270 nan 0.000 0.481 373 F N -4.225 115.689 119.950 -0.059 0.000 3.110 373 F HA 0.449 4.976 4.527 -0.000 0.000 0.342 373 F C 0.170 175.929 175.800 -0.068 0.000 1.251 373 F CA -0.259 57.709 58.000 -0.053 0.000 0.987 373 F CB 0.186 39.166 39.000 -0.034 0.000 1.472 373 F HN -0.023 nan 8.300 nan 0.000 0.501 374 G N 0.416 109.194 108.800 -0.038 0.000 2.548 374 G HA2 0.498 4.458 3.960 -0.000 0.000 0.301 374 G HA3 0.498 4.458 3.960 -0.000 0.000 0.301 374 G C -2.111 172.698 174.900 -0.153 0.000 1.349 374 G CA -1.071 43.999 45.100 -0.050 0.000 0.792 374 G HN 0.064 nan 8.290 nan 0.000 0.481 375 K N -0.530 119.795 120.400 -0.125 0.000 2.110 375 K HA 0.744 5.064 4.320 -0.000 0.000 0.263 375 K C -0.952 175.550 176.600 -0.164 0.000 0.975 375 K CA -0.248 55.940 56.287 -0.165 0.000 0.895 375 K CB 1.491 33.937 32.500 -0.090 0.000 1.060 375 K HN 0.480 nan 8.250 nan 0.000 0.448 376 T N 3.092 117.531 114.554 -0.192 0.000 2.993 376 T HA 0.272 4.621 4.350 -0.000 0.000 0.312 376 T C -1.418 173.353 174.700 0.119 0.000 1.115 376 T CA -0.953 61.118 62.100 -0.049 0.000 1.027 376 T CB 1.223 70.054 68.868 -0.061 0.000 1.116 376 T HN 0.445 nan 8.240 nan 0.000 0.464 377 K N 2.312 122.769 120.400 0.095 0.000 2.297 377 K HA 0.408 4.728 4.320 -0.000 0.000 0.286 377 K C 0.175 176.875 176.600 0.166 0.000 1.053 377 K CA -0.481 55.872 56.287 0.111 0.000 0.940 377 K CB 0.521 33.056 32.500 0.057 0.000 1.019 377 K HN 0.475 nan 8.250 nan 0.000 0.475 378 T N 1.988 116.663 114.554 0.201 0.000 2.916 378 T HA 0.033 4.383 4.350 -0.000 0.000 0.303 378 T C 0.510 175.327 174.700 0.195 0.000 1.025 378 T CA -0.623 61.577 62.100 0.168 0.000 1.142 378 T CB 0.668 69.611 68.868 0.125 0.000 0.947 378 T HN 0.195 nan 8.240 nan 0.000 0.544 379 V N 4.195 124.186 119.914 0.128 0.000 2.599 379 V HA 0.022 4.142 4.120 -0.000 0.000 0.300 379 V C 0.550 176.756 176.094 0.186 0.000 1.034 379 V CA -0.236 62.142 62.300 0.130 0.000 1.115 379 V CB -0.501 31.362 31.823 0.067 0.000 0.934 379 V HN 0.637 nan 8.190 nan 0.000 0.485 380 F N 7.935 127.882 119.950 -0.005 0.000 2.557 380 F HA 0.249 4.776 4.527 -0.000 0.000 0.384 380 F C -0.975 174.816 175.800 -0.014 0.000 1.057 380 F CA -1.702 56.292 58.000 -0.011 0.000 1.169 380 F CB -0.346 38.650 39.000 -0.007 0.000 1.070 380 F HN 0.551 nan 8.300 nan 0.000 0.554 381 P HA -0.200 nan 4.420 nan 0.000 0.014 381 P C -0.118 177.108 177.300 -0.123 0.000 0.564 381 P CA 1.327 64.255 63.100 -0.287 0.000 1.034 381 P CB -0.859 30.628 31.700 -0.354 0.000 1.907 382 G N 0.000 108.755 108.800 -0.075 0.000 5.446 382 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 382 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 382 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 382 G HN 0.000 nan 8.290 nan 0.000 0.925