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 2ch1_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFTPPPASLR NPLIIPEKIM MGPGPSNCSK RVLTAMTNTV LSNFHAELFR DATA SEQUENCE TMDEVKDGLR YIFQTENRAT MCVSGSAHAG MEAMLSNLLE EGDRVLIAVN DATA SEQUENCE GIWAERAVEM SERYGADVRT IEGPPDRPFS LETLARAIEL HQPKCLFLTH DATA SEQUENCE GDSSSGLLQP LEGVGQICHQ HDCLLIVDAV ASLCGVPFYM DKWEIDAVYT DATA SEQUENCE GAQXVLGAPP GITPISISPK ALDVIRNRRT KSKVFYWDLL LLGNYWGCYD DATA SEQUENCE EPKRYHHTVA SNLIFALREA LAQIAEEGLE NQIKRRIECA QILYEGLGKM DATA SEQUENCE GLDIFVKDPR HRLPTVTGIM IPKGVDWWKV SQYAMNNFSL EVQGGLGPTF DATA SEQUENCE GKAWRVGIMG ECSTVQKIQF YLYGFKESLK ATHPDYIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.258 176.600 -0.570 0.000 0.988 2 K CA 0.000 56.078 56.287 -0.349 0.000 0.838 2 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 3 F N 0.860 120.811 119.950 0.001 0.000 2.532 3 F HA 0.417 4.945 4.527 0.001 0.000 0.321 3 F C 0.577 176.378 175.800 0.002 0.000 1.089 3 F CA -0.802 57.199 58.000 0.001 0.000 0.926 3 F CB 2.425 41.426 39.000 0.002 0.000 1.168 3 F HN 0.637 nan 8.300 nan 0.000 0.459 4 T N 4.740 119.389 114.554 0.159 0.000 2.866 4 T HA 0.119 4.470 4.350 0.001 0.000 0.293 4 T C -1.823 172.941 174.700 0.107 0.000 1.005 4 T CA -1.190 60.969 62.100 0.100 0.000 1.162 4 T CB -0.111 68.799 68.868 0.070 0.000 0.968 4 T HN 0.375 nan 8.240 nan 0.000 0.530 5 P HA 0.232 nan 4.420 nan 0.000 0.268 5 P C -2.333 174.993 177.300 0.043 0.000 1.208 5 P CA -1.120 62.016 63.100 0.061 0.000 0.777 5 P CB -0.565 31.161 31.700 0.043 0.000 0.875 6 P HA 0.220 nan 4.420 nan 0.000 0.272 6 P C -2.254 175.054 177.300 0.015 0.000 1.223 6 P CA -1.048 62.060 63.100 0.014 0.000 0.784 6 P CB -0.885 30.818 31.700 0.004 0.000 0.923 7 P HA 0.180 nan 4.420 nan 0.000 0.279 7 P C 0.364 177.670 177.300 0.011 0.000 1.239 7 P CA -0.371 62.736 63.100 0.012 0.000 0.789 7 P CB 1.009 32.716 31.700 0.011 0.000 0.933 8 A N 3.038 125.865 122.820 0.012 0.000 1.969 8 A HA -0.148 4.173 4.320 0.001 0.000 0.218 8 A C 2.147 179.737 177.584 0.011 0.000 1.169 8 A CA 1.818 53.862 52.037 0.011 0.000 0.635 8 A CB -1.409 17.597 19.000 0.011 0.000 0.810 8 A HN 0.668 nan 8.150 nan 0.000 0.445 9 S N -0.071 115.636 115.700 0.012 0.000 2.440 9 S HA -0.066 4.404 4.470 0.001 0.000 0.238 9 S C 1.436 176.043 174.600 0.012 0.000 1.010 9 S CA 1.387 59.595 58.200 0.013 0.000 0.972 9 S CB -0.578 62.631 63.200 0.014 0.000 0.774 9 S HN 0.468 nan 8.310 nan 0.000 0.501 10 L N -0.105 121.124 121.223 0.010 0.000 2.592 10 L HA 0.303 4.643 4.340 0.001 0.000 0.227 10 L C 2.702 179.577 176.870 0.008 0.000 1.127 10 L CA 0.024 54.869 54.840 0.009 0.000 0.884 10 L CB -0.159 41.903 42.059 0.006 0.000 1.065 10 L HN 0.233 nan 8.230 nan 0.000 0.457 11 R N -0.201 120.304 120.500 0.009 0.000 2.127 11 R HA 0.032 4.373 4.340 0.001 0.000 0.217 11 R C 0.392 176.698 176.300 0.009 0.000 1.074 11 R CA 0.234 56.338 56.100 0.008 0.000 0.991 11 R CB 0.237 30.542 30.300 0.008 0.000 0.895 11 R HN 0.344 nan 8.270 nan 0.000 0.450 12 N N 1.791 120.497 118.700 0.010 0.000 2.508 12 N HA 0.112 4.852 4.740 0.001 0.000 0.264 12 N C -2.337 173.180 175.510 0.011 0.000 1.216 12 N CA -0.924 52.132 53.050 0.011 0.000 0.943 12 N CB 0.147 38.641 38.487 0.012 0.000 1.113 12 N HN -0.052 nan 8.380 nan 0.000 0.447 13 P HA 0.037 nan 4.420 nan 0.000 0.268 13 P C -0.159 177.149 177.300 0.015 0.000 1.208 13 P CA -0.473 62.634 63.100 0.012 0.000 0.777 13 P CB 0.466 32.172 31.700 0.011 0.000 0.875 14 L N 3.717 124.950 121.223 0.016 0.000 2.361 14 L HA 0.305 4.645 4.340 0.001 0.000 0.278 14 L C -0.685 176.197 176.870 0.020 0.000 1.113 14 L CA 0.426 55.278 54.840 0.020 0.000 0.849 14 L CB -0.500 41.571 42.059 0.021 0.000 1.155 14 L HN 0.220 nan 8.230 nan 0.000 0.452 15 I N 6.785 127.368 120.570 0.021 0.000 2.439 15 I HA 0.360 4.531 4.170 0.001 0.000 0.283 15 I C -0.925 175.207 176.117 0.025 0.000 1.023 15 I CA -0.364 60.949 61.300 0.021 0.000 1.100 15 I CB 1.475 39.485 38.000 0.017 0.000 1.238 15 I HN 0.367 nan 8.210 nan 0.000 0.445 16 I N 7.637 128.223 120.570 0.027 0.000 2.389 16 I HA 0.414 4.585 4.170 0.001 0.000 0.288 16 I C -1.793 174.342 176.117 0.030 0.000 0.999 16 I CA -2.012 59.307 61.300 0.032 0.000 1.129 16 I CB 1.063 39.084 38.000 0.036 0.000 1.288 16 I HN 0.374 nan 8.210 nan 0.000 0.444 17 P HA 0.292 nan 4.420 nan 0.000 0.274 17 P C -0.344 176.977 177.300 0.034 0.000 1.237 17 P CA -0.422 62.695 63.100 0.028 0.000 0.793 17 P CB 1.133 32.849 31.700 0.027 0.000 0.977 18 E N 0.936 121.154 120.200 0.030 0.000 2.354 18 E HA 0.240 4.591 4.350 0.001 0.000 0.269 18 E C -0.159 176.468 176.600 0.046 0.000 1.036 18 E CA -0.129 56.292 56.400 0.034 0.000 0.876 18 E CB 0.739 30.452 29.700 0.023 0.000 1.009 18 E HN 0.316 nan 8.360 nan 0.000 0.416 19 K N 1.925 122.359 120.400 0.058 0.000 2.469 19 K HA 0.429 4.749 4.320 0.001 0.000 0.254 19 K C -0.819 175.837 176.600 0.094 0.000 0.939 19 K CA -0.754 55.581 56.287 0.081 0.000 0.812 19 K CB 1.785 34.337 32.500 0.088 0.000 1.301 19 K HN 0.365 nan 8.250 nan 0.000 0.433 20 I N 3.200 123.849 120.570 0.132 0.000 2.281 20 I HA 0.135 4.306 4.170 0.001 0.000 0.293 20 I C -0.056 176.166 176.117 0.174 0.000 1.085 20 I CA -0.213 61.180 61.300 0.154 0.000 1.257 20 I CB 0.375 38.504 38.000 0.216 0.000 1.430 20 I HN 0.335 nan 8.210 nan 0.000 0.489 21 M N 7.794 127.474 119.600 0.134 0.000 3.213 21 M HA 0.262 4.742 4.480 0.001 0.000 0.275 21 M C 0.177 176.550 176.300 0.122 0.000 1.424 21 M CA 0.493 55.870 55.300 0.128 0.000 1.561 21 M CB -0.079 32.580 32.600 0.098 0.000 1.109 21 M HN 0.616 nan 8.290 nan 0.000 0.552 22 M N 0.436 120.136 119.600 0.167 0.000 2.771 22 M HA 0.254 4.735 4.480 0.001 0.000 0.341 22 M C 0.989 177.343 176.300 0.091 0.000 1.226 22 M CA -0.281 55.087 55.300 0.114 0.000 0.955 22 M CB 0.440 33.137 32.600 0.162 0.000 1.318 22 M HN 0.535 nan 8.290 nan 0.000 0.514 23 G N 1.242 110.118 108.800 0.127 0.000 2.543 23 G HA2 0.334 4.295 3.960 0.001 0.000 0.290 23 G HA3 0.334 4.295 3.960 0.001 0.000 0.290 23 G C -2.203 172.741 174.900 0.073 0.000 1.310 23 G CA -0.857 44.315 45.100 0.120 0.000 1.025 23 G HN 0.114 nan 8.290 nan 0.000 0.502 24 P HA 0.243 nan 4.420 nan 0.000 0.255 24 P C 0.296 177.639 177.300 0.072 0.000 1.427 24 P CA 0.593 63.733 63.100 0.067 0.000 0.863 24 P CB 0.168 31.923 31.700 0.091 0.000 1.444 25 G N 0.913 109.760 108.800 0.077 0.000 2.521 25 G HA2 0.119 4.079 3.960 0.001 0.000 0.589 25 G HA3 0.119 4.079 3.960 0.001 0.000 0.589 25 G C -3.407 171.552 174.900 0.098 0.000 1.501 25 G CA -0.964 44.180 45.100 0.072 0.000 0.887 25 G HN -0.102 nan 8.290 nan 0.000 0.654 26 P HA 0.539 nan 4.420 nan 0.000 0.276 26 P C 0.437 177.774 177.300 0.062 0.000 1.244 26 P CA -0.287 62.854 63.100 0.067 0.000 0.801 26 P CB 1.314 33.056 31.700 0.070 0.000 1.006 27 S N 0.859 116.586 115.700 0.044 0.000 2.693 27 S HA 0.286 4.756 4.470 0.001 0.000 0.276 27 S C 0.282 174.907 174.600 0.042 0.000 1.192 27 S CA -0.904 57.319 58.200 0.039 0.000 0.994 27 S CB 0.206 63.418 63.200 0.019 0.000 1.012 27 S HN 0.337 nan 8.310 nan 0.000 0.550 28 N N 0.686 119.411 118.700 0.042 0.000 2.452 28 N HA 0.171 4.911 4.740 0.001 0.000 0.266 28 N C -0.432 175.096 175.510 0.029 0.000 1.209 28 N CA -0.002 53.072 53.050 0.039 0.000 0.929 28 N CB 0.187 38.697 38.487 0.039 0.000 1.063 28 N HN 0.560 nan 8.380 nan 0.000 0.472 29 C N 1.540 120.858 119.300 0.031 0.000 2.539 29 C HA 0.254 4.714 4.460 0.001 0.000 0.392 29 C C 1.478 176.482 174.990 0.024 0.000 1.269 29 C CA -0.992 58.043 59.018 0.028 0.000 2.250 29 C CB 0.132 27.892 27.740 0.034 0.000 2.584 29 C HN 0.724 nan 8.230 nan 0.000 0.589 30 S N 2.526 118.238 115.700 0.020 0.000 2.584 30 S HA 0.085 4.555 4.470 0.001 0.000 0.270 30 S C 1.186 175.797 174.600 0.019 0.000 1.346 30 S CA -0.239 57.971 58.200 0.016 0.000 1.018 30 S CB 0.526 63.733 63.200 0.013 0.000 0.899 30 S HN 0.860 nan 8.310 nan 0.000 0.542 31 K N 1.315 121.724 120.400 0.015 0.000 2.044 31 K HA -0.244 4.077 4.320 0.001 0.000 0.210 31 K C 2.353 178.963 176.600 0.018 0.000 1.049 31 K CA 1.779 58.075 56.287 0.015 0.000 0.927 31 K CB -0.356 32.149 32.500 0.009 0.000 0.713 31 K HN 0.807 nan 8.250 nan 0.000 0.443 32 R N 0.421 120.930 120.500 0.015 0.000 2.091 32 R HA -0.124 4.216 4.340 0.001 0.000 0.238 32 R C 2.169 178.485 176.300 0.028 0.000 1.136 32 R CA 1.668 57.778 56.100 0.016 0.000 0.959 32 R CB -0.216 30.091 30.300 0.012 0.000 0.856 32 R HN 0.084 nan 8.270 nan 0.000 0.437 33 V N 1.296 121.230 119.914 0.033 0.000 2.358 33 V HA -0.221 3.900 4.120 0.001 0.000 0.246 33 V C 2.403 178.531 176.094 0.057 0.000 1.047 33 V CA 1.602 63.930 62.300 0.047 0.000 1.035 33 V CB -0.347 31.501 31.823 0.040 0.000 0.658 33 V HN 0.336 nan 8.190 nan 0.000 0.452 34 L N 0.502 121.753 121.223 0.046 0.000 2.027 34 L HA -0.159 4.181 4.340 0.001 0.000 0.206 34 L C 2.768 179.669 176.870 0.053 0.000 1.074 34 L CA 2.141 57.010 54.840 0.049 0.000 0.745 34 L CB -0.962 41.120 42.059 0.039 0.000 0.898 34 L HN 0.579 nan 8.230 nan 0.000 0.433 35 T N -3.097 111.482 114.554 0.042 0.000 2.995 35 T HA -0.004 4.346 4.350 0.001 0.000 0.269 35 T C 1.849 176.577 174.700 0.047 0.000 1.091 35 T CA 0.683 62.805 62.100 0.037 0.000 1.128 35 T CB -0.193 68.687 68.868 0.019 0.000 0.891 35 T HN 0.284 nan 8.240 nan 0.000 0.492 36 A N 1.799 124.657 122.820 0.063 0.000 2.019 36 A HA 0.122 4.443 4.320 0.001 0.000 0.219 36 A C 2.386 180.085 177.584 0.191 0.000 1.164 36 A CA 1.351 53.443 52.037 0.091 0.000 0.644 36 A CB -0.833 18.237 19.000 0.118 0.000 0.805 36 A HN 0.571 nan 8.150 nan 0.000 0.449 37 M N -1.264 118.440 119.600 0.174 0.000 2.460 37 M HA -0.081 4.400 4.480 0.001 0.000 0.263 37 M C 1.733 178.145 176.300 0.187 0.000 1.071 37 M CA 1.257 56.676 55.300 0.199 0.000 1.096 37 M CB -0.343 32.329 32.600 0.120 0.000 1.408 37 M HN 0.313 nan 8.290 nan 0.000 0.463 38 T N 0.694 115.325 114.554 0.127 0.000 3.118 38 T HA 0.044 4.394 4.350 0.001 0.000 0.260 38 T C 0.719 175.463 174.700 0.073 0.000 1.139 38 T CA 0.158 62.308 62.100 0.084 0.000 1.085 38 T CB -0.196 68.700 68.868 0.048 0.000 0.934 38 T HN 0.349 nan 8.240 nan 0.000 0.518 39 N N 1.881 120.630 118.700 0.081 0.000 2.399 39 N HA 0.076 4.816 4.740 0.001 0.000 0.250 39 N C 0.006 175.595 175.510 0.132 0.000 1.272 39 N CA 0.274 53.312 53.050 -0.020 0.000 0.928 39 N CB 0.545 38.795 38.487 -0.394 0.000 1.158 39 N HN 0.139 nan 8.380 nan 0.000 0.463 40 T N 0.705 115.300 114.554 0.068 0.000 2.849 40 T HA 0.008 4.359 4.350 0.001 0.000 0.289 40 T C 0.594 175.452 174.700 0.263 0.000 1.010 40 T CA -0.231 61.944 62.100 0.124 0.000 1.161 40 T CB 0.063 68.973 68.868 0.070 0.000 0.989 40 T HN 0.119 nan 8.240 nan 0.000 0.523 41 V N 5.832 125.865 119.914 0.198 0.000 2.493 41 V HA 0.085 4.206 4.120 0.001 0.000 0.292 41 V C 0.630 176.815 176.094 0.151 0.000 1.016 41 V CA 0.086 62.481 62.300 0.158 0.000 1.097 41 V CB -0.467 31.404 31.823 0.080 0.000 0.947 41 V HN 0.634 nan 8.190 nan 0.000 0.479 42 L N 3.894 125.213 121.223 0.161 0.000 2.344 42 L HA 0.462 4.803 4.340 0.001 0.000 0.272 42 L C 0.702 177.557 176.870 -0.025 0.000 1.035 42 L CA -0.104 54.842 54.840 0.176 0.000 0.807 42 L CB 1.724 43.928 42.059 0.241 0.000 1.237 42 L HN 0.645 nan 8.230 nan 0.000 0.442 43 S N 0.477 116.027 115.700 -0.249 0.000 2.593 43 S HA 0.084 4.555 4.470 0.001 0.000 0.269 43 S C 1.164 175.543 174.600 -0.368 0.000 1.334 43 S CA -0.559 57.374 58.200 -0.445 0.000 1.015 43 S CB 0.523 63.217 63.200 -0.842 0.000 0.912 43 S HN 0.631 nan 8.310 nan 0.000 0.541 44 N N 1.716 120.297 118.700 -0.199 0.000 2.272 44 N HA -0.078 4.663 4.740 0.001 0.000 0.185 44 N C 0.466 175.718 175.510 -0.429 0.000 1.014 44 N CA 1.330 54.285 53.050 -0.159 0.000 0.870 44 N CB -0.257 38.239 38.487 0.016 0.000 0.975 44 N HN 0.601 nan 8.380 nan 0.000 0.433 45 F N 0.010 119.803 119.950 -0.261 0.000 2.639 45 F HA 0.189 4.717 4.527 0.001 0.000 0.302 45 F C 0.415 176.028 175.800 -0.312 0.000 1.097 45 F CA -0.562 57.270 58.000 -0.279 0.000 1.294 45 F CB -0.161 38.896 39.000 0.096 0.000 1.027 45 F HN -0.130 nan 8.300 nan 0.000 0.550 46 H N 0.161 119.053 119.070 -0.297 0.000 2.848 46 H HA 0.229 4.785 4.556 0.001 0.000 0.341 46 H C 1.373 176.512 175.328 -0.315 0.000 1.060 46 H CA -0.022 55.902 56.048 -0.206 0.000 1.444 46 H CB 1.042 30.727 29.762 -0.129 0.000 1.446 46 H HN 0.234 nan 8.280 nan 0.000 0.583 47 A N 3.960 126.792 122.820 0.019 0.000 1.940 47 A HA -0.205 4.116 4.320 0.001 0.000 0.219 47 A C 2.041 179.642 177.584 0.028 0.000 1.176 47 A CA 1.740 53.812 52.037 0.059 0.000 0.631 47 A CB -0.185 18.857 19.000 0.069 0.000 0.814 47 A HN 0.746 nan 8.150 nan 0.000 0.446 48 E N -0.574 119.624 120.200 -0.004 0.000 2.150 48 E HA -0.096 4.255 4.350 0.001 0.000 0.193 48 E C 1.799 178.422 176.600 0.037 0.000 0.985 48 E CA 0.888 57.294 56.400 0.010 0.000 0.814 48 E CB -0.273 29.419 29.700 -0.014 0.000 0.752 48 E HN 0.517 nan 8.360 nan 0.000 0.466 49 L N -0.043 121.167 121.223 -0.021 0.000 2.005 49 L HA -0.054 4.287 4.340 0.001 0.000 0.207 49 L C 1.849 178.648 176.870 -0.119 0.000 1.072 49 L CA 1.660 56.454 54.840 -0.077 0.000 0.744 49 L CB -0.612 41.315 42.059 -0.220 0.000 0.895 49 L HN 0.135 nan 8.230 nan 0.000 0.433 50 F N -0.183 119.679 119.950 -0.147 0.000 2.120 50 F HA -0.294 4.234 4.527 0.002 0.000 0.300 50 F C 2.796 178.518 175.800 -0.130 0.000 1.095 50 F CA 1.307 59.175 58.000 -0.221 0.000 1.249 50 F CB -0.394 38.486 39.000 -0.200 0.000 0.995 50 F HN 0.142 nan 8.300 nan 0.000 0.480 51 R N 0.498 121.069 120.500 0.118 0.000 2.073 51 R HA -0.150 4.191 4.340 0.001 0.000 0.234 51 R C 2.012 178.350 176.300 0.063 0.000 1.134 51 R CA 2.061 58.204 56.100 0.072 0.000 0.952 51 R CB -0.596 29.736 30.300 0.053 0.000 0.850 51 R HN 0.163 nan 8.270 nan 0.000 0.433 52 T N 1.199 115.799 114.554 0.077 0.000 2.746 52 T HA -0.138 4.213 4.350 0.001 0.000 0.267 52 T C 1.872 176.627 174.700 0.092 0.000 1.039 52 T CA 1.711 63.876 62.100 0.108 0.000 1.142 52 T CB -0.114 68.878 68.868 0.208 0.000 0.866 52 T HN 0.254 nan 8.240 nan 0.000 0.444 53 M N 1.064 120.674 119.600 0.018 0.000 2.108 53 M HA -0.122 4.358 4.480 0.001 0.000 0.261 53 M C 1.985 178.368 176.300 0.138 0.000 1.066 53 M CA 1.415 56.702 55.300 -0.021 0.000 1.107 53 M CB -0.403 31.945 32.600 -0.420 0.000 1.356 53 M HN 0.087 nan 8.290 nan 0.000 0.406 54 D N 0.295 120.738 120.400 0.072 0.000 2.117 54 D HA -0.128 4.513 4.640 0.001 0.000 0.198 54 D C 1.855 178.206 176.300 0.084 0.000 0.982 54 D CA 1.221 55.265 54.000 0.073 0.000 0.828 54 D CB -0.296 40.522 40.800 0.029 0.000 0.967 54 D HN 0.456 nan 8.370 nan 0.000 0.464 55 E N 0.305 120.551 120.200 0.078 0.000 2.110 55 E HA -0.117 4.234 4.350 0.001 0.000 0.193 55 E C 2.256 178.909 176.600 0.089 0.000 0.988 55 E CA 0.553 56.993 56.400 0.068 0.000 0.804 55 E CB 0.076 29.812 29.700 0.059 0.000 0.745 55 E HN 0.071 nan 8.360 nan 0.000 0.458 56 V N 1.660 121.656 119.914 0.136 0.000 2.295 56 V HA -0.277 3.843 4.120 0.001 0.000 0.246 56 V C 2.153 178.326 176.094 0.132 0.000 1.049 56 V CA 1.785 64.178 62.300 0.156 0.000 1.024 56 V CB -0.378 31.603 31.823 0.263 0.000 0.648 56 V HN 0.206 nan 8.190 nan 0.000 0.447 57 K N -0.247 120.257 120.400 0.174 0.000 2.074 57 K HA -0.228 4.092 4.320 0.001 0.000 0.209 57 K C 1.902 178.553 176.600 0.086 0.000 1.048 57 K CA 1.867 58.227 56.287 0.122 0.000 0.926 57 K CB -0.404 32.180 32.500 0.139 0.000 0.713 57 K HN 0.488 nan 8.250 nan 0.000 0.444 58 D N 0.052 120.498 120.400 0.077 0.000 2.097 58 D HA -0.117 4.524 4.640 0.001 0.000 0.195 58 D C 2.017 178.362 176.300 0.076 0.000 0.989 58 D CA 1.444 55.481 54.000 0.063 0.000 0.827 58 D CB -0.585 40.237 40.800 0.037 0.000 0.966 58 D HN 0.360 nan 8.370 nan 0.000 0.456 59 G N 0.693 109.531 108.800 0.064 0.000 2.442 59 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 59 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 59 G C 1.582 176.505 174.900 0.038 0.000 1.141 59 G CA 0.337 45.481 45.100 0.074 0.000 0.763 59 G HN 0.141 nan 8.290 nan 0.000 0.554 60 L N 0.413 121.628 121.223 -0.014 0.000 2.017 60 L HA 0.073 4.414 4.340 0.001 0.000 0.208 60 L C 2.933 179.798 176.870 -0.008 0.000 1.073 60 L CA 1.317 56.082 54.840 -0.125 0.000 0.745 60 L CB -0.934 41.105 42.059 -0.034 0.000 0.894 60 L HN 0.172 nan 8.230 nan 0.000 0.432 61 R N -2.122 118.445 120.500 0.113 0.000 2.105 61 R HA -0.245 4.096 4.340 0.001 0.000 0.239 61 R C 2.233 178.622 176.300 0.150 0.000 1.135 61 R CA 1.575 57.768 56.100 0.155 0.000 0.967 61 R CB -0.537 29.838 30.300 0.126 0.000 0.861 61 R HN 0.306 nan 8.270 nan 0.000 0.442 62 Y N 1.874 122.168 120.300 -0.010 0.000 2.133 62 Y HA -0.180 4.371 4.550 0.001 0.000 0.287 62 Y C 2.005 177.869 175.900 -0.060 0.000 1.134 62 Y CA 1.672 59.756 58.100 -0.027 0.000 1.133 62 Y CB -0.287 38.151 38.460 -0.037 0.000 0.987 62 Y HN 0.051 nan 8.280 nan 0.000 0.502 63 I N -3.226 117.163 120.570 -0.302 0.000 2.439 63 I HA -0.138 4.033 4.170 0.001 0.000 0.251 63 I C 1.776 177.698 176.117 -0.326 0.000 1.139 63 I CA 1.364 62.387 61.300 -0.461 0.000 1.438 63 I CB -0.900 36.839 38.000 -0.435 0.000 1.085 63 I HN 0.078 nan 8.210 nan 0.000 0.427 64 F N 1.153 121.025 119.950 -0.131 0.000 2.558 64 F HA 0.083 4.611 4.527 0.001 0.000 0.298 64 F C 0.722 176.538 175.800 0.027 0.000 1.119 64 F CA -0.087 57.893 58.000 -0.033 0.000 1.451 64 F CB 0.118 39.109 39.000 -0.016 0.000 1.091 64 F HN 0.116 nan 8.300 nan 0.000 0.563 65 Q N 1.368 121.221 119.800 0.089 0.000 2.454 65 Q HA -0.212 4.128 4.340 0.001 0.000 0.341 65 Q C -0.123 175.918 176.000 0.069 0.000 1.437 65 Q CA 1.085 56.907 55.803 0.032 0.000 0.935 65 Q CB -1.914 26.788 28.738 -0.059 0.000 1.164 65 Q HN 0.372 nan 8.270 nan 0.000 0.373 66 T N -1.926 112.692 114.554 0.107 0.000 2.896 66 T HA 0.467 4.818 4.350 0.001 0.000 0.297 66 T C 0.241 174.985 174.700 0.074 0.000 1.108 66 T CA -0.438 61.710 62.100 0.079 0.000 1.004 66 T CB 1.398 70.316 68.868 0.083 0.000 1.159 66 T HN 0.245 nan 8.240 nan 0.000 0.499 67 E N 1.145 121.373 120.200 0.048 0.000 2.501 67 E HA 0.207 4.558 4.350 0.001 0.000 0.200 67 E C -0.054 176.567 176.600 0.036 0.000 1.016 67 E CA -0.237 56.189 56.400 0.043 0.000 0.921 67 E CB 0.225 29.944 29.700 0.031 0.000 1.034 67 E HN 0.581 nan 8.360 nan 0.000 0.468 68 N N 1.343 120.064 118.700 0.035 0.000 2.357 68 N HA -0.028 4.713 4.740 0.001 0.000 0.257 68 N C 0.881 176.406 175.510 0.025 0.000 1.250 68 N CA 0.069 53.133 53.050 0.024 0.000 0.862 68 N CB 0.694 39.185 38.487 0.006 0.000 1.066 68 N HN 0.084 nan 8.380 nan 0.000 0.468 69 R N 1.899 122.414 120.500 0.024 0.000 2.100 69 R HA 0.031 4.372 4.340 0.001 0.000 0.220 69 R C 0.642 176.928 176.300 -0.023 0.000 1.091 69 R CA 0.506 56.613 56.100 0.012 0.000 0.986 69 R CB 0.156 30.474 30.300 0.032 0.000 0.888 69 R HN 0.518 nan 8.270 nan 0.000 0.444 70 A N 1.819 124.640 122.820 0.002 0.000 3.077 70 A HA 0.134 4.455 4.320 0.001 0.000 0.255 70 A C -0.508 177.042 177.584 -0.056 0.000 1.728 70 A CA 0.214 52.234 52.037 -0.029 0.000 1.383 70 A CB -0.230 18.826 19.000 0.092 0.000 1.097 70 A HN -0.010 nan 8.150 nan 0.000 0.634 71 T N 3.003 117.519 114.554 -0.063 0.000 2.792 71 T HA 0.672 5.023 4.350 0.001 0.000 0.280 71 T C -0.019 174.593 174.700 -0.147 0.000 0.990 71 T CA -0.250 61.821 62.100 -0.049 0.000 0.960 71 T CB 0.943 69.838 68.868 0.045 0.000 0.939 71 T HN 0.771 nan 8.240 nan 0.000 0.439 72 M N 0.748 120.172 119.600 -0.292 0.000 3.767 72 M HA 0.734 5.214 4.480 0.001 0.000 0.327 72 M C -1.852 173.935 176.300 -0.856 0.000 1.529 72 M CA -0.859 53.979 55.300 -0.769 0.000 0.871 72 M CB 1.176 33.292 32.600 -0.806 0.000 2.008 72 M HN 0.479 nan 8.290 nan 0.000 0.485 73 C N 1.184 119.654 119.300 -1.383 0.000 2.563 73 C HA 0.798 5.259 4.460 0.001 0.000 0.314 73 C C -0.104 174.683 174.990 -0.338 0.000 1.199 73 C CA -0.627 58.014 59.018 -0.628 0.000 1.564 73 C CB 1.820 29.340 27.740 -0.365 0.000 2.173 73 C HN 0.545 nan 8.230 nan 0.000 0.485 74 V N 2.840 122.670 119.914 -0.139 0.000 2.546 74 V HA 0.203 4.324 4.120 0.001 0.000 0.284 74 V C 0.580 176.731 176.094 0.094 0.000 1.050 74 V CA 0.238 62.527 62.300 -0.017 0.000 0.981 74 V CB 1.710 33.486 31.823 -0.078 0.000 0.990 74 V HN 0.985 nan 8.190 nan 0.000 0.474 75 S N 4.051 119.844 115.700 0.156 0.000 4.139 75 S HA 0.575 5.045 4.470 0.001 0.000 0.215 75 S C 0.477 175.270 174.600 0.321 0.000 1.390 75 S CA 0.119 58.471 58.200 0.253 0.000 0.885 75 S CB -0.141 63.264 63.200 0.341 0.000 1.560 75 S HN 1.134 nan 8.310 nan 0.000 0.449 76 G N 0.843 109.784 108.800 0.235 0.000 2.506 76 G HA2 0.498 4.458 3.960 0.001 0.000 0.292 76 G HA3 0.498 4.458 3.960 0.001 0.000 0.292 76 G C -0.528 174.451 174.900 0.131 0.000 1.425 76 G CA -0.594 44.642 45.100 0.227 0.000 0.788 76 G HN 0.441 nan 8.290 nan 0.000 0.490 77 S N -0.551 115.222 115.700 0.122 0.000 2.640 77 S HA 0.553 5.024 4.470 0.001 0.000 0.262 77 S C 2.041 176.678 174.600 0.061 0.000 1.232 77 S CA 0.848 59.107 58.200 0.099 0.000 0.988 77 S CB 1.093 64.369 63.200 0.125 0.000 1.034 77 S HN 2.027 nan 8.310 nan 0.000 0.569 78 A N 0.068 122.918 122.820 0.048 0.000 1.978 78 A HA -0.100 4.221 4.320 0.001 0.000 0.220 78 A C 1.921 179.427 177.584 -0.130 0.000 1.170 78 A CA 2.039 54.067 52.037 -0.016 0.000 0.636 78 A CB -1.668 17.322 19.000 -0.016 0.000 0.810 78 A HN 0.981 nan 8.150 nan 0.000 0.448 79 H N -0.291 118.733 119.070 -0.077 0.000 2.353 79 H HA -0.071 4.485 4.556 0.001 0.000 0.298 79 H C 2.415 177.588 175.328 -0.257 0.000 1.103 79 H CA 1.885 57.876 56.048 -0.094 0.000 1.293 79 H CB -0.163 29.605 29.762 0.011 0.000 1.372 79 H HN 0.537 nan 8.280 nan 0.000 0.501 80 A N 0.171 122.906 122.820 -0.142 0.000 1.972 80 A HA -0.104 4.217 4.320 0.001 0.000 0.219 80 A C 2.691 179.848 177.584 -0.712 0.000 1.169 80 A CA 1.499 53.258 52.037 -0.464 0.000 0.635 80 A CB -1.110 17.808 19.000 -0.137 0.000 0.810 80 A HN 0.524 nan 8.150 nan 0.000 0.446 81 G N -0.654 107.807 108.800 -0.564 0.000 2.421 81 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 81 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 81 G C 1.648 175.936 174.900 -1.021 0.000 1.171 81 G CA 1.170 45.823 45.100 -0.744 0.000 0.775 81 G HN 0.486 nan 8.290 nan 0.000 0.543 82 M N 0.270 119.198 119.600 -1.119 0.000 2.065 82 M HA -0.091 4.390 4.480 0.001 0.000 0.259 82 M C 2.553 178.619 176.300 -0.389 0.000 1.069 82 M CA 1.742 56.651 55.300 -0.652 0.000 1.110 82 M CB -0.218 32.200 32.600 -0.304 0.000 1.328 82 M HN 0.170 nan 8.290 nan 0.000 0.405 83 E N 0.479 120.424 120.200 -0.424 0.000 2.086 83 E HA -0.246 4.105 4.350 0.001 0.000 0.200 83 E C 1.992 178.246 176.600 -0.577 0.000 1.012 83 E CA 1.731 57.917 56.400 -0.357 0.000 0.812 83 E CB -0.548 28.797 29.700 -0.591 0.000 0.743 83 E HN 0.693 nan 8.360 nan 0.000 0.453 84 A N 1.440 123.682 122.820 -0.963 0.000 1.877 84 A HA -0.191 4.129 4.320 0.001 0.000 0.216 84 A C 2.220 179.619 177.584 -0.308 0.000 1.186 84 A CA 1.713 53.321 52.037 -0.716 0.000 0.620 84 A CB -0.374 18.276 19.000 -0.584 0.000 0.822 84 A HN 0.104 nan 8.150 nan 0.000 0.443 85 M N -0.221 119.220 119.600 -0.263 0.000 2.082 85 M HA -0.124 4.357 4.480 0.001 0.000 0.258 85 M C 2.179 178.423 176.300 -0.094 0.000 1.069 85 M CA 1.459 56.691 55.300 -0.113 0.000 1.102 85 M CB -1.652 30.941 32.600 -0.011 0.000 1.336 85 M HN 0.398 nan 8.290 nan 0.000 0.404 86 L N -0.323 120.831 121.223 -0.115 0.000 2.072 86 L HA -0.162 4.179 4.340 0.001 0.000 0.205 86 L C 2.658 179.347 176.870 -0.302 0.000 1.079 86 L CA 1.466 56.247 54.840 -0.099 0.000 0.752 86 L CB -0.906 41.172 42.059 0.031 0.000 0.906 86 L HN 0.413 nan 8.230 nan 0.000 0.436 87 S N -0.832 114.529 115.700 -0.565 0.000 2.428 87 S HA -0.111 4.360 4.470 0.001 0.000 0.230 87 S C 1.651 176.097 174.600 -0.257 0.000 1.014 87 S CA 0.910 58.671 58.200 -0.732 0.000 0.957 87 S CB -0.377 62.371 63.200 -0.753 0.000 0.784 87 S HN 0.437 nan 8.310 nan 0.000 0.499 88 N N 1.197 119.815 118.700 -0.137 0.000 2.290 88 N HA 0.196 4.936 4.740 0.001 0.000 0.179 88 N C 1.544 177.024 175.510 -0.051 0.000 1.016 88 N CA 1.092 54.107 53.050 -0.058 0.000 0.871 88 N CB -0.107 38.364 38.487 -0.028 0.000 0.987 88 N HN 0.410 nan 8.380 nan 0.000 0.431 89 L N 0.801 121.992 121.223 -0.053 0.000 2.509 89 L HA 0.223 4.563 4.340 0.001 0.000 0.222 89 L C 0.179 177.041 176.870 -0.014 0.000 1.123 89 L CA 0.261 55.088 54.840 -0.022 0.000 0.856 89 L CB 0.124 42.182 42.059 -0.002 0.000 0.985 89 L HN -0.038 nan 8.230 nan 0.000 0.456 90 L N -0.246 120.958 121.223 -0.032 0.000 2.346 90 L HA 0.401 4.741 4.340 0.001 0.000 0.276 90 L C -0.221 176.645 176.870 -0.005 0.000 1.006 90 L CA -0.445 54.391 54.840 -0.008 0.000 0.817 90 L CB 2.088 44.153 42.059 0.009 0.000 1.272 90 L HN -0.009 nan 8.230 nan 0.000 0.421 91 E N 1.088 121.296 120.200 0.014 0.000 2.239 91 E HA 0.256 4.607 4.350 0.001 0.000 0.261 91 E C -0.870 175.755 176.600 0.042 0.000 1.016 91 E CA -0.944 55.472 56.400 0.025 0.000 0.882 91 E CB 1.493 31.206 29.700 0.021 0.000 1.190 91 E HN 0.453 nan 8.360 nan 0.000 0.415 92 E N -0.258 119.972 120.200 0.049 0.000 2.493 92 E HA 0.056 4.407 4.350 0.001 0.000 0.255 92 E C 0.552 177.176 176.600 0.040 0.000 0.999 92 E CA 1.176 57.608 56.400 0.053 0.000 0.934 92 E CB -0.058 29.672 29.700 0.051 0.000 0.940 92 E HN 0.743 nan 8.360 nan 0.000 0.473 93 G N 3.952 112.776 108.800 0.040 0.000 2.213 93 G HA2 -0.231 3.730 3.960 0.001 0.000 0.236 93 G HA3 -0.231 3.730 3.960 0.001 0.000 0.236 93 G C -0.194 174.726 174.900 0.032 0.000 0.991 93 G CA -0.002 45.118 45.100 0.033 0.000 0.629 93 G HN 0.621 nan 8.290 nan 0.000 0.517 94 D N 1.100 121.520 120.400 0.033 0.000 2.414 94 D HA 0.373 5.014 4.640 0.001 0.000 0.242 94 D C 1.020 177.337 176.300 0.029 0.000 1.129 94 D CA 0.168 54.187 54.000 0.031 0.000 0.885 94 D CB 0.462 41.279 40.800 0.029 0.000 1.198 94 D HN 0.378 nan 8.370 nan 0.000 0.437 95 R N 0.892 121.409 120.500 0.029 0.000 2.265 95 R HA 0.406 4.747 4.340 0.001 0.000 0.314 95 R C -0.496 175.813 176.300 0.015 0.000 1.053 95 R CA -0.569 55.544 56.100 0.022 0.000 0.931 95 R CB 1.394 31.716 30.300 0.036 0.000 1.024 95 R HN 0.153 nan 8.270 nan 0.000 0.457 96 V N 5.755 125.667 119.914 -0.003 0.000 2.540 96 V HA 0.340 4.461 4.120 0.001 0.000 0.302 96 V C -1.208 174.857 176.094 -0.047 0.000 1.035 96 V CA -1.048 61.250 62.300 -0.003 0.000 0.873 96 V CB 1.755 33.586 31.823 0.013 0.000 0.992 96 V HN 0.520 nan 8.190 nan 0.000 0.428 97 L N 8.207 129.404 121.223 -0.044 0.000 2.264 97 L HA 0.650 4.990 4.340 0.001 0.000 0.289 97 L C -0.564 176.279 176.870 -0.045 0.000 1.044 97 L CA 0.280 55.062 54.840 -0.098 0.000 0.807 97 L CB 1.007 43.009 42.059 -0.094 0.000 1.192 97 L HN 0.609 nan 8.230 nan 0.000 0.425 98 I N 5.218 125.745 120.570 -0.071 0.000 2.418 98 I HA 0.518 4.689 4.170 0.001 0.000 0.287 98 I C -0.016 176.048 176.117 -0.089 0.000 1.008 98 I CA -0.743 60.551 61.300 -0.010 0.000 1.104 98 I CB 1.865 39.848 38.000 -0.028 0.000 1.264 98 I HN 0.742 nan 8.210 nan 0.000 0.438 99 A N 6.894 129.624 122.820 -0.149 0.000 2.302 99 A HA 0.615 4.935 4.320 0.001 0.000 0.295 99 A C -0.367 177.160 177.584 -0.094 0.000 1.235 99 A CA -0.314 51.448 52.037 -0.458 0.000 0.876 99 A CB 0.273 18.639 19.000 -1.057 0.000 1.133 99 A HN 0.479 nan 8.150 nan 0.000 0.533 100 V N 4.547 124.526 119.914 0.108 0.000 2.334 100 V HA 0.366 4.486 4.120 0.001 0.000 0.281 100 V C -0.106 176.199 176.094 0.352 0.000 1.016 100 V CA -0.405 62.023 62.300 0.213 0.000 0.832 100 V CB 0.905 32.789 31.823 0.102 0.000 0.999 100 V HN 1.020 nan 8.190 nan 0.000 0.439 101 N N 2.989 121.883 118.700 0.323 0.000 2.381 101 N HA 0.357 5.097 4.740 0.001 0.000 0.257 101 N C -0.261 175.323 175.510 0.123 0.000 1.409 101 N CA 0.350 53.513 53.050 0.189 0.000 0.836 101 N CB 1.452 39.982 38.487 0.072 0.000 1.384 101 N HN 0.700 nan 8.380 nan 0.000 0.490 102 G N -0.365 108.496 108.800 0.101 0.000 2.550 102 G HA2 0.379 4.340 3.960 0.001 0.000 0.293 102 G HA3 0.379 4.340 3.960 0.001 0.000 0.293 102 G C -0.230 174.614 174.900 -0.095 0.000 1.402 102 G CA -0.704 44.400 45.100 0.006 0.000 0.784 102 G HN 0.060 nan 8.290 nan 0.000 0.482 103 I N -0.727 119.641 120.570 -0.337 0.000 2.546 103 I HA 0.020 4.191 4.170 0.001 0.000 0.255 103 I C 1.947 177.822 176.117 -0.404 0.000 1.163 103 I CA 0.929 61.942 61.300 -0.477 0.000 1.457 103 I CB 0.028 37.595 38.000 -0.721 0.000 1.092 103 I HN 0.667 nan 8.210 nan 0.000 0.434 104 W N 0.337 121.676 121.300 0.065 0.000 2.418 104 W HA -0.021 4.640 4.660 0.001 0.000 0.292 104 W C 2.614 179.161 176.519 0.046 0.000 1.213 104 W CA 0.714 58.103 57.345 0.073 0.000 1.283 104 W CB -0.556 28.989 29.460 0.142 0.000 1.119 104 W HN 0.064 nan 8.180 nan 0.000 0.542 105 A N 0.893 123.877 122.820 0.273 0.000 1.933 105 A HA -0.210 4.111 4.320 0.001 0.000 0.218 105 A C 1.761 179.320 177.584 -0.041 0.000 1.175 105 A CA 1.755 53.860 52.037 0.113 0.000 0.628 105 A CB -0.696 18.442 19.000 0.229 0.000 0.814 105 A HN 0.382 nan 8.150 nan 0.000 0.444 106 E N -0.486 119.700 120.200 -0.023 0.000 2.077 106 E HA -0.181 4.170 4.350 0.001 0.000 0.193 106 E C 2.284 178.849 176.600 -0.057 0.000 0.989 106 E CA 0.921 57.289 56.400 -0.053 0.000 0.800 106 E CB -0.165 29.493 29.700 -0.070 0.000 0.746 106 E HN 0.382 nan 8.360 nan 0.000 0.452 107 R N 0.395 120.878 120.500 -0.028 0.000 2.091 107 R HA -0.118 4.222 4.340 0.001 0.000 0.238 107 R C 2.269 178.534 176.300 -0.059 0.000 1.136 107 R CA 1.230 57.341 56.100 0.019 0.000 0.959 107 R CB -0.627 29.763 30.300 0.150 0.000 0.856 107 R HN 0.165 nan 8.270 nan 0.000 0.437 108 A N 0.693 123.394 122.820 -0.199 0.000 1.933 108 A HA -0.090 4.230 4.320 0.001 0.000 0.218 108 A C 2.503 179.954 177.584 -0.223 0.000 1.175 108 A CA 1.337 53.146 52.037 -0.379 0.000 0.628 108 A CB -0.464 17.898 19.000 -1.064 0.000 0.814 108 A HN 0.099 nan 8.150 nan 0.000 0.444 109 V N 0.059 119.875 119.914 -0.164 0.000 2.261 109 V HA -0.267 3.854 4.120 0.001 0.000 0.246 109 V C 2.600 178.654 176.094 -0.067 0.000 1.047 109 V CA 2.466 64.708 62.300 -0.098 0.000 1.015 109 V CB -0.754 31.024 31.823 -0.074 0.000 0.642 109 V HN 0.750 nan 8.190 nan 0.000 0.446 110 E N 0.174 120.337 120.200 -0.061 0.000 2.070 110 E HA -0.271 4.080 4.350 0.001 0.000 0.197 110 E C 2.098 178.659 176.600 -0.065 0.000 1.004 110 E CA 2.142 58.511 56.400 -0.053 0.000 0.805 110 E CB -0.336 29.341 29.700 -0.038 0.000 0.744 110 E HN 0.558 nan 8.360 nan 0.000 0.451 111 M N -0.473 119.096 119.600 -0.052 0.000 2.156 111 M HA -0.084 4.396 4.480 0.001 0.000 0.264 111 M C 2.362 178.669 176.300 0.012 0.000 1.067 111 M CA 1.460 56.728 55.300 -0.054 0.000 1.131 111 M CB -0.042 32.588 32.600 0.050 0.000 1.368 111 M HN 0.033 nan 8.290 nan 0.000 0.416 112 S N 0.410 116.143 115.700 0.054 0.000 2.368 112 S HA -0.134 4.336 4.470 0.001 0.000 0.225 112 S C 1.670 176.312 174.600 0.070 0.000 1.030 112 S CA 1.205 59.472 58.200 0.112 0.000 0.999 112 S CB -0.362 62.858 63.200 0.034 0.000 0.844 112 S HN 0.473 nan 8.310 nan 0.000 0.459 113 E N 1.239 121.440 120.200 0.002 0.000 2.038 113 E HA -0.154 4.197 4.350 0.001 0.000 0.195 113 E C 2.371 178.954 176.600 -0.029 0.000 1.000 113 E CA 1.033 57.426 56.400 -0.012 0.000 0.803 113 E CB -0.168 29.514 29.700 -0.030 0.000 0.750 113 E HN 0.394 nan 8.360 nan 0.000 0.448 114 R N -0.147 120.292 120.500 -0.102 0.000 2.105 114 R HA -0.159 4.182 4.340 0.001 0.000 0.239 114 R C 1.872 178.070 176.300 -0.169 0.000 1.135 114 R CA 1.363 57.355 56.100 -0.180 0.000 0.967 114 R CB -0.298 29.817 30.300 -0.309 0.000 0.861 114 R HN 0.351 nan 8.270 nan 0.000 0.442 115 Y N -0.393 119.927 120.300 0.033 0.000 2.529 115 Y HA 0.100 4.650 4.550 0.001 0.000 0.290 115 Y C 1.457 177.375 175.900 0.030 0.000 1.177 115 Y CA 0.168 58.293 58.100 0.042 0.000 1.305 115 Y CB 0.606 39.098 38.460 0.054 0.000 1.047 115 Y HN 0.292 nan 8.280 nan 0.000 0.522 116 G N 0.406 109.286 108.800 0.133 0.000 2.149 116 G HA2 -0.202 3.758 3.960 0.001 0.000 0.235 116 G HA3 -0.202 3.758 3.960 0.001 0.000 0.235 116 G C 0.166 175.113 174.900 0.077 0.000 1.018 116 G CA -0.084 45.067 45.100 0.085 0.000 0.728 116 G HN 0.574 nan 8.290 nan 0.000 0.508 117 A N -0.403 122.467 122.820 0.084 0.000 2.287 117 A HA 0.603 4.924 4.320 0.001 0.000 0.273 117 A C 0.376 177.980 177.584 0.034 0.000 1.091 117 A CA 0.369 52.441 52.037 0.059 0.000 0.817 117 A CB 0.593 19.630 19.000 0.062 0.000 1.069 117 A HN 0.578 nan 8.150 nan 0.000 0.492 118 D N 1.311 121.726 120.400 0.025 0.000 2.441 118 D HA 0.334 4.975 4.640 0.001 0.000 0.221 118 D C -0.641 175.655 176.300 -0.005 0.000 1.156 118 D CA -0.032 53.976 54.000 0.014 0.000 0.896 118 D CB 0.227 41.040 40.800 0.022 0.000 1.028 118 D HN 0.105 nan 8.370 nan 0.000 0.509 119 V N 5.885 125.788 119.914 -0.017 0.000 2.427 119 V HA 0.303 4.424 4.120 0.001 0.000 0.268 119 V C 0.574 176.616 176.094 -0.087 0.000 1.046 119 V CA -0.433 61.840 62.300 -0.046 0.000 0.970 119 V CB 0.531 32.330 31.823 -0.040 0.000 1.001 119 V HN 0.352 nan 8.190 nan 0.000 0.476 120 R N 3.341 123.745 120.500 -0.160 0.000 2.387 120 R HA 0.611 4.952 4.340 0.001 0.000 0.314 120 R C 0.110 176.233 176.300 -0.295 0.000 0.958 120 R CA -0.386 55.516 56.100 -0.332 0.000 0.846 120 R CB 1.752 31.650 30.300 -0.670 0.000 1.147 120 R HN 0.849 nan 8.270 nan 0.000 0.447 121 T N -0.468 113.950 114.554 -0.226 0.000 2.924 121 T HA 0.702 5.053 4.350 0.001 0.000 0.291 121 T C 0.071 174.714 174.700 -0.094 0.000 1.045 121 T CA -0.871 61.149 62.100 -0.134 0.000 1.015 121 T CB 1.672 70.504 68.868 -0.060 0.000 1.103 121 T HN 0.545 nan 8.240 nan 0.000 0.496 122 I N 0.947 121.480 120.570 -0.061 0.000 2.512 122 I HA 0.569 4.740 4.170 0.001 0.000 0.287 122 I C -1.026 175.157 176.117 0.110 0.000 1.069 122 I CA -0.683 60.625 61.300 0.013 0.000 1.056 122 I CB 2.016 40.000 38.000 -0.028 0.000 1.229 122 I HN 0.752 nan 8.210 nan 0.000 0.429 123 E N 4.309 124.612 120.200 0.173 0.000 2.318 123 E HA 0.773 5.124 4.350 0.001 0.000 0.265 123 E C -0.133 176.660 176.600 0.320 0.000 1.069 123 E CA -0.053 56.484 56.400 0.228 0.000 0.893 123 E CB 1.792 31.563 29.700 0.119 0.000 1.076 123 E HN 0.843 nan 8.360 nan 0.000 0.414 124 G N 1.555 110.478 108.800 0.206 0.000 2.684 124 G HA2 0.463 4.424 3.960 0.001 0.000 0.290 124 G HA3 0.463 4.424 3.960 0.001 0.000 0.290 124 G C -2.762 172.056 174.900 -0.136 0.000 1.425 124 G CA -1.249 43.783 45.100 -0.113 0.000 0.822 124 G HN 0.388 nan 8.290 nan 0.000 0.482 125 P HA 0.241 nan 4.420 nan 0.000 0.271 125 P C -1.988 175.250 177.300 -0.104 0.000 1.218 125 P CA -1.310 61.720 63.100 -0.117 0.000 0.780 125 P CB 1.680 33.302 31.700 -0.130 0.000 0.901 126 P HA -0.125 nan 4.420 nan 0.000 0.230 126 P C 0.450 177.842 177.300 0.153 0.000 1.158 126 P CA 1.321 64.490 63.100 0.114 0.000 0.769 126 P CB 0.037 31.892 31.700 0.258 0.000 0.807 127 D N -1.858 118.548 120.400 0.010 0.000 2.431 127 D HA 0.097 4.738 4.640 0.001 0.000 0.213 127 D C 0.476 176.712 176.300 -0.107 0.000 1.130 127 D CA -0.226 53.747 54.000 -0.046 0.000 0.834 127 D CB 0.143 40.748 40.800 -0.325 0.000 0.985 127 D HN 0.053 nan 8.370 nan 0.000 0.504 128 R N 0.760 121.146 120.500 -0.190 0.000 2.621 128 R HA 0.442 4.783 4.340 0.001 0.000 0.284 128 R C -2.736 173.307 176.300 -0.427 0.000 0.998 128 R CA -1.671 54.230 56.100 -0.330 0.000 0.895 128 R CB 2.800 32.941 30.300 -0.266 0.000 1.195 128 R HN -0.022 nan 8.270 nan 0.000 0.450 129 P HA 0.111 nan 4.420 nan 0.000 0.274 129 P C -0.810 176.268 177.300 -0.371 0.000 1.256 129 P CA -0.163 62.723 63.100 -0.356 0.000 0.795 129 P CB 0.539 32.085 31.700 -0.257 0.000 1.038 130 F N -0.137 119.769 119.950 -0.073 0.000 2.396 130 F HA 0.188 4.716 4.527 0.001 0.000 0.343 130 F C 1.702 177.469 175.800 -0.055 0.000 1.104 130 F CA 0.026 57.996 58.000 -0.050 0.000 1.161 130 F CB 0.464 39.449 39.000 -0.025 0.000 1.146 130 F HN 0.214 nan 8.300 nan 0.000 0.522 131 S N 3.431 119.198 115.700 0.111 0.000 2.614 131 S HA 0.245 4.715 4.470 0.001 0.000 0.265 131 S C 1.101 175.735 174.600 0.057 0.000 1.303 131 S CA -0.810 57.422 58.200 0.054 0.000 1.000 131 S CB 0.787 64.005 63.200 0.031 0.000 0.935 131 S HN 0.745 nan 8.310 nan 0.000 0.551 132 L N 0.626 121.861 121.223 0.019 0.000 2.079 132 L HA -0.137 4.204 4.340 0.001 0.000 0.210 132 L C 2.637 179.513 176.870 0.009 0.000 1.081 132 L CA 1.622 56.463 54.840 0.002 0.000 0.752 132 L CB -0.669 41.381 42.059 -0.016 0.000 0.896 132 L HN 0.726 nan 8.230 nan 0.000 0.433 133 E N -0.410 119.800 120.200 0.016 0.000 2.031 133 E HA -0.172 4.179 4.350 0.001 0.000 0.193 133 E C 2.088 178.702 176.600 0.024 0.000 0.994 133 E CA 1.850 58.260 56.400 0.016 0.000 0.800 133 E CB -0.624 29.086 29.700 0.016 0.000 0.752 133 E HN 0.337 nan 8.360 nan 0.000 0.447 134 T N 1.223 115.805 114.554 0.047 0.000 2.665 134 T HA -0.180 4.171 4.350 0.001 0.000 0.268 134 T C 1.931 176.656 174.700 0.041 0.000 1.035 134 T CA 1.409 63.553 62.100 0.073 0.000 1.151 134 T CB -0.403 68.558 68.868 0.155 0.000 0.862 134 T HN 0.050 nan 8.240 nan 0.000 0.438 135 L N 0.644 121.881 121.223 0.023 0.000 2.056 135 L HA -0.005 4.336 4.340 0.001 0.000 0.207 135 L C 3.109 179.954 176.870 -0.043 0.000 1.078 135 L CA 1.132 55.952 54.840 -0.034 0.000 0.749 135 L CB -0.756 41.273 42.059 -0.050 0.000 0.901 135 L HN 0.235 nan 8.230 nan 0.000 0.433 136 A N 0.050 122.852 122.820 -0.030 0.000 1.908 136 A HA -0.253 4.068 4.320 0.001 0.000 0.218 136 A C 2.433 179.975 177.584 -0.069 0.000 1.181 136 A CA 1.815 53.826 52.037 -0.042 0.000 0.627 136 A CB -0.583 18.414 19.000 -0.005 0.000 0.818 136 A HN 0.294 nan 8.150 nan 0.000 0.445 137 R N -0.714 119.764 120.500 -0.036 0.000 2.080 137 R HA -0.144 4.197 4.340 0.001 0.000 0.236 137 R C 2.463 178.735 176.300 -0.047 0.000 1.137 137 R CA 1.505 57.583 56.100 -0.036 0.000 0.943 137 R CB -0.445 29.850 30.300 -0.008 0.000 0.846 137 R HN 0.493 nan 8.270 nan 0.000 0.431 138 A N 0.687 123.499 122.820 -0.012 0.000 1.940 138 A HA -0.176 4.144 4.320 0.001 0.000 0.219 138 A C 2.124 179.736 177.584 0.048 0.000 1.176 138 A CA 1.461 53.530 52.037 0.053 0.000 0.631 138 A CB -0.519 18.512 19.000 0.051 0.000 0.814 138 A HN 0.325 nan 8.150 nan 0.000 0.446 139 I N -0.880 119.651 120.570 -0.065 0.000 2.163 139 I HA -0.248 3.922 4.170 0.001 0.000 0.240 139 I C 2.527 178.491 176.117 -0.255 0.000 1.081 139 I CA 1.634 62.849 61.300 -0.143 0.000 1.353 139 I CB -0.436 37.442 38.000 -0.204 0.000 1.054 139 I HN 0.394 nan 8.210 nan 0.000 0.407 140 E N 0.798 120.787 120.200 -0.353 0.000 2.049 140 E HA -0.285 4.065 4.350 0.001 0.000 0.198 140 E C 2.233 178.738 176.600 -0.158 0.000 1.007 140 E CA 1.588 57.808 56.400 -0.301 0.000 0.809 140 E CB -0.198 29.396 29.700 -0.177 0.000 0.749 140 E HN 0.408 nan 8.360 nan 0.000 0.450 141 L N 0.167 121.297 121.223 -0.154 0.000 1.955 141 L HA -0.269 4.072 4.340 0.001 0.000 0.213 141 L C 2.011 178.736 176.870 -0.241 0.000 1.072 141 L CA 1.988 56.691 54.840 -0.228 0.000 0.755 141 L CB -0.231 41.615 42.059 -0.354 0.000 0.888 141 L HN 0.294 nan 8.230 nan 0.000 0.432 142 H N -0.655 118.382 119.070 -0.055 0.000 2.548 142 H HA 0.046 4.603 4.556 0.001 0.000 0.268 142 H C 0.208 175.518 175.328 -0.030 0.000 0.975 142 H CA 0.027 56.053 56.048 -0.037 0.000 1.195 142 H CB 0.219 29.959 29.762 -0.035 0.000 1.397 142 H HN 0.298 nan 8.280 nan 0.000 0.572 143 Q N 0.522 120.349 119.800 0.046 0.000 2.443 143 Q HA -0.136 4.205 4.340 0.001 0.000 0.337 143 Q C -2.448 173.586 176.000 0.057 0.000 1.401 143 Q CA 0.368 56.194 55.803 0.038 0.000 0.943 143 Q CB -1.346 27.418 28.738 0.043 0.000 1.177 143 Q HN 0.506 nan 8.270 nan 0.000 0.394 144 P HA 0.100 nan 4.420 nan 0.000 0.277 144 P C 0.634 177.960 177.300 0.044 0.000 1.240 144 P CA -0.321 62.804 63.100 0.042 0.000 0.798 144 P CB 0.929 32.641 31.700 0.020 0.000 0.979 145 K N 0.297 120.721 120.400 0.040 0.000 2.097 145 K HA -0.011 4.309 4.320 0.001 0.000 0.205 145 K C -0.179 176.448 176.600 0.045 0.000 1.050 145 K CA 1.102 57.414 56.287 0.043 0.000 0.938 145 K CB -0.022 32.499 32.500 0.036 0.000 0.718 145 K HN 0.511 nan 8.250 nan 0.000 0.442 146 C N 0.359 119.683 119.300 0.040 0.000 2.698 146 C HA 0.449 4.910 4.460 0.001 0.000 0.309 146 C C -1.103 173.911 174.990 0.041 0.000 1.186 146 C CA -1.420 57.626 59.018 0.047 0.000 1.474 146 C CB 1.273 29.051 27.740 0.062 0.000 2.020 146 C HN 0.334 nan 8.230 nan 0.000 0.474 147 L N 2.680 123.922 121.223 0.032 0.000 2.307 147 L HA 0.723 5.063 4.340 0.001 0.000 0.284 147 L C -0.970 175.946 176.870 0.076 0.000 1.023 147 L CA -0.202 54.653 54.840 0.024 0.000 0.810 147 L CB 0.748 42.787 42.059 -0.033 0.000 1.231 147 L HN 0.668 nan 8.230 nan 0.000 0.423 148 F N 6.039 125.962 119.950 -0.044 0.000 2.411 148 F HA 0.678 5.206 4.527 0.001 0.000 0.352 148 F C -1.396 174.386 175.800 -0.030 0.000 1.123 148 F CA -0.566 57.425 58.000 -0.014 0.000 1.044 148 F CB 0.945 39.954 39.000 0.014 0.000 1.135 148 F HN 0.374 nan 8.300 nan 0.000 0.461 149 L N 5.422 126.322 121.223 -0.539 0.000 2.386 149 L HA 0.413 4.753 4.340 0.001 0.000 0.271 149 L C -0.288 176.252 176.870 -0.549 0.000 0.993 149 L CA -0.872 53.760 54.840 -0.346 0.000 0.819 149 L CB 2.402 44.357 42.059 -0.174 0.000 1.294 149 L HN 0.531 nan 8.230 nan 0.000 0.414 150 T N 0.973 115.446 114.554 -0.135 0.000 2.761 150 T HA 0.080 4.430 4.350 0.001 0.000 0.296 150 T C 0.550 175.298 174.700 0.080 0.000 0.934 150 T CA -0.083 62.020 62.100 0.005 0.000 1.091 150 T CB 0.863 69.889 68.868 0.262 0.000 0.896 150 T HN 0.483 nan 8.240 nan 0.000 0.515 151 H N 3.806 122.833 119.070 -0.071 0.000 2.290 151 H HA 0.247 4.803 4.556 0.001 0.000 0.306 151 H C 1.379 176.731 175.328 0.041 0.000 1.049 151 H CA 1.537 57.591 56.048 0.009 0.000 1.288 151 H CB -0.527 29.260 29.762 0.042 0.000 1.406 151 H HN 0.672 nan 8.280 nan 0.000 0.515 152 G N 0.680 109.402 108.800 -0.129 0.000 2.322 152 G HA2 0.236 4.197 3.960 0.001 0.000 0.309 152 G HA3 0.236 4.197 3.960 0.001 0.000 0.309 152 G C -1.032 173.877 174.900 0.016 0.000 1.121 152 G CA -0.447 44.579 45.100 -0.122 0.000 0.886 152 G HN 0.456 nan 8.290 nan 0.000 0.447 153 D N 1.921 122.378 120.400 0.095 0.000 2.396 153 D HA 0.155 4.796 4.640 0.001 0.000 0.225 153 D C 1.594 178.027 176.300 0.221 0.000 1.121 153 D CA -0.307 53.832 54.000 0.231 0.000 0.853 153 D CB 1.365 42.296 40.800 0.219 0.000 1.043 153 D HN 0.314 nan 8.370 nan 0.000 0.500 154 S N 1.394 117.302 115.700 0.346 0.000 2.522 154 S HA -0.138 4.332 4.470 0.001 0.000 0.227 154 S C 1.755 176.495 174.600 0.233 0.000 0.986 154 S CA 0.749 59.113 58.200 0.273 0.000 0.929 154 S CB -0.062 63.296 63.200 0.263 0.000 0.769 154 S HN 0.376 nan 8.310 nan 0.000 0.529 155 S N 1.787 117.614 115.700 0.211 0.000 2.470 155 S HA 0.012 4.483 4.470 0.001 0.000 0.225 155 S C 1.822 176.320 174.600 -0.170 0.000 1.006 155 S CA 0.698 58.872 58.200 -0.045 0.000 0.934 155 S CB -0.447 62.617 63.200 -0.226 0.000 0.778 155 S HN 0.728 nan 8.310 nan 0.000 0.517 156 S N -0.329 115.309 115.700 -0.104 0.000 2.665 156 S HA 0.552 5.023 4.470 0.001 0.000 0.240 156 S C 1.552 176.147 174.600 -0.009 0.000 1.081 156 S CA 0.441 58.518 58.200 -0.205 0.000 0.887 156 S CB -0.210 62.995 63.200 0.008 0.000 0.805 156 S HN 1.502 nan 8.310 nan 0.000 0.486 157 G N 1.162 109.999 108.800 0.062 0.000 2.130 157 G HA2 -0.165 3.795 3.960 0.001 0.000 0.216 157 G HA3 -0.165 3.795 3.960 0.001 0.000 0.216 157 G C -0.362 174.606 174.900 0.113 0.000 0.999 157 G CA 0.115 45.271 45.100 0.094 0.000 0.686 157 G HN 0.667 nan 8.290 nan 0.000 0.515 158 L N 0.433 121.723 121.223 0.112 0.000 2.312 158 L HA 0.872 5.213 4.340 0.001 0.000 0.281 158 L C -0.047 176.855 176.870 0.053 0.000 1.070 158 L CA -1.191 53.706 54.840 0.096 0.000 0.805 158 L CB 1.346 43.462 42.059 0.095 0.000 1.174 158 L HN 0.201 nan 8.230 nan 0.000 0.434 159 L N 4.317 125.563 121.223 0.039 0.000 2.305 159 L HA 0.489 4.830 4.340 0.001 0.000 0.284 159 L C -0.637 176.248 176.870 0.026 0.000 1.013 159 L CA -0.240 54.591 54.840 -0.015 0.000 0.819 159 L CB 1.440 43.485 42.059 -0.024 0.000 1.227 159 L HN 0.761 nan 8.230 nan 0.000 0.417 160 Q N 6.927 126.762 119.800 0.058 0.000 2.322 160 Q HA 0.471 4.811 4.340 0.001 0.000 0.256 160 Q C -2.441 173.648 176.000 0.149 0.000 0.960 160 Q CA -1.893 53.981 55.803 0.118 0.000 0.934 160 Q CB 1.207 30.050 28.738 0.174 0.000 1.200 160 Q HN 0.386 nan 8.270 nan 0.000 0.435 161 P HA -0.037 nan 4.420 nan 0.000 0.264 161 P C -0.457 176.759 177.300 -0.141 0.000 1.193 161 P CA 0.489 63.564 63.100 -0.041 0.000 0.763 161 P CB 0.587 32.261 31.700 -0.043 0.000 0.810 162 L N 1.081 122.073 121.223 -0.384 0.000 2.749 162 L HA 0.156 4.497 4.340 0.001 0.000 0.242 162 L C 0.413 176.900 176.870 -0.637 0.000 1.103 162 L CA 0.033 54.586 54.840 -0.479 0.000 0.906 162 L CB -0.153 41.590 42.059 -0.527 0.000 1.228 162 L HN 0.285 nan 8.230 nan 0.000 0.517 163 E N 1.141 120.839 120.200 -0.836 0.000 2.558 163 E HA 0.243 4.594 4.350 0.001 0.000 0.255 163 E C 1.129 177.545 176.600 -0.306 0.000 0.968 163 E CA 1.165 57.176 56.400 -0.649 0.000 0.939 163 E CB 0.138 29.545 29.700 -0.489 0.000 0.921 163 E HN 0.336 nan 8.360 nan 0.000 0.477 164 G N 1.469 110.145 108.800 -0.208 0.000 2.284 164 G HA2 -0.351 3.610 3.960 0.001 0.000 0.230 164 G HA3 -0.351 3.610 3.960 0.001 0.000 0.230 164 G C 1.135 175.972 174.900 -0.105 0.000 1.021 164 G CA 0.110 45.140 45.100 -0.116 0.000 0.619 164 G HN 0.396 nan 8.290 nan 0.000 0.510 165 V N 1.641 121.471 119.914 -0.138 0.000 2.295 165 V HA 0.039 4.160 4.120 0.001 0.000 0.246 165 V C 3.098 179.105 176.094 -0.145 0.000 1.049 165 V CA 3.193 65.419 62.300 -0.124 0.000 1.024 165 V CB -1.202 30.542 31.823 -0.132 0.000 0.648 165 V HN 0.773 nan 8.190 nan 0.000 0.447 166 G N -1.242 107.460 108.800 -0.163 0.000 2.418 166 G HA2 -0.331 3.629 3.960 0.001 0.000 0.217 166 G HA3 -0.331 3.629 3.960 0.001 0.000 0.217 166 G C 1.540 176.231 174.900 -0.348 0.000 1.158 166 G CA 0.968 45.893 45.100 -0.292 0.000 0.771 166 G HN 0.530 nan 8.290 nan 0.000 0.545 167 Q N -0.110 119.625 119.800 -0.109 0.000 2.112 167 Q HA -0.117 4.223 4.340 0.001 0.000 0.206 167 Q C 2.543 178.533 176.000 -0.017 0.000 0.987 167 Q CA 1.417 57.212 55.803 -0.013 0.000 0.858 167 Q CB -0.226 28.517 28.738 0.008 0.000 0.905 167 Q HN 0.594 nan 8.270 nan 0.000 0.420 168 I N -0.141 120.412 120.570 -0.029 0.000 2.202 168 I HA -0.336 3.834 4.170 0.001 0.000 0.242 168 I C 2.520 178.688 176.117 0.086 0.000 1.091 168 I CA 0.708 62.036 61.300 0.047 0.000 1.368 168 I CB -0.399 37.621 38.000 0.033 0.000 1.058 168 I HN 0.379 nan 8.210 nan 0.000 0.410 169 C N 0.289 119.552 119.300 -0.062 0.000 2.413 169 C HA -0.198 4.263 4.460 0.001 0.000 0.276 169 C C 2.825 177.822 174.990 0.011 0.000 1.248 169 C CA 0.808 59.784 59.018 -0.071 0.000 1.742 169 C CB -1.478 26.129 27.740 -0.221 0.000 2.017 169 C HN 0.508 nan 8.230 nan 0.000 0.481 170 H N 0.327 119.424 119.070 0.044 0.000 2.428 170 H HA -0.069 4.487 4.556 0.001 0.000 0.296 170 H C 2.252 177.572 175.328 -0.013 0.000 1.062 170 H CA 1.136 57.194 56.048 0.017 0.000 1.350 170 H CB -0.706 29.058 29.762 0.004 0.000 1.403 170 H HN 0.638 nan 8.280 nan 0.000 0.533 171 Q N 0.004 119.841 119.800 0.062 0.000 2.234 171 Q HA -0.133 4.208 4.340 0.001 0.000 0.206 171 Q C 0.666 176.495 176.000 -0.286 0.000 0.980 171 Q CA 1.069 56.796 55.803 -0.128 0.000 0.869 171 Q CB 0.094 28.710 28.738 -0.204 0.000 0.912 171 Q HN 0.649 nan 8.270 nan 0.000 0.436 172 H N -0.532 118.561 119.070 0.038 0.000 2.486 172 H HA 0.101 4.658 4.556 0.001 0.000 0.284 172 H C -0.395 174.958 175.328 0.040 0.000 1.103 172 H CA -0.071 55.995 56.048 0.030 0.000 1.089 172 H CB 0.537 30.309 29.762 0.017 0.000 1.603 172 H HN 0.223 nan 8.280 nan 0.000 0.557 173 D N 0.839 121.313 120.400 0.123 0.000 2.772 173 D HA -0.186 4.454 4.640 0.001 0.000 0.233 173 D C -0.259 176.111 176.300 0.116 0.000 1.143 173 D CA 0.479 54.542 54.000 0.105 0.000 0.700 173 D CB -1.255 39.587 40.800 0.071 0.000 1.076 173 D HN 0.354 nan 8.370 nan 0.000 0.430 174 C N 0.838 120.221 119.300 0.139 0.000 2.382 174 C HA 0.626 5.086 4.460 0.001 0.000 0.327 174 C C 0.418 175.476 174.990 0.113 0.000 1.250 174 C CA -0.847 58.231 59.018 0.100 0.000 1.707 174 C CB 0.693 28.474 27.740 0.069 0.000 2.272 174 C HN 0.245 nan 8.230 nan 0.000 0.506 175 L N 5.249 126.526 121.223 0.091 0.000 2.380 175 L HA 0.338 4.679 4.340 0.001 0.000 0.273 175 L C -0.044 176.844 176.870 0.029 0.000 1.138 175 L CA -0.441 54.456 54.840 0.095 0.000 0.832 175 L CB 0.786 42.891 42.059 0.076 0.000 1.124 175 L HN 0.533 nan 8.230 nan 0.000 0.454 176 L N 5.648 126.871 121.223 0.000 0.000 2.255 176 L HA 0.452 4.793 4.340 0.001 0.000 0.289 176 L C -0.414 176.442 176.870 -0.023 0.000 1.046 176 L CA -0.177 54.636 54.840 -0.046 0.000 0.816 176 L CB 1.045 43.038 42.059 -0.110 0.000 1.197 176 L HN 0.464 nan 8.230 nan 0.000 0.427 177 I N 5.747 126.301 120.570 -0.028 0.000 2.354 177 I HA 0.686 4.856 4.170 0.001 0.000 0.292 177 I C -1.251 174.739 176.117 -0.212 0.000 0.989 177 I CA -0.177 61.100 61.300 -0.037 0.000 1.188 177 I CB 1.733 39.786 38.000 0.089 0.000 1.342 177 I HN 0.292 nan 8.210 nan 0.000 0.457 178 V N 6.569 126.346 119.914 -0.229 0.000 2.588 178 V HA 0.378 4.499 4.120 0.001 0.000 0.304 178 V C -0.720 175.068 176.094 -0.511 0.000 1.042 178 V CA -0.593 61.499 62.300 -0.347 0.000 0.877 178 V CB 1.606 33.359 31.823 -0.117 0.000 0.996 178 V HN 0.786 nan 8.190 nan 0.000 0.425 179 D N 4.237 124.238 120.400 -0.665 0.000 2.380 179 D HA 0.425 5.065 4.640 0.001 0.000 0.230 179 D C 0.337 176.329 176.300 -0.513 0.000 1.154 179 D CA -0.210 53.293 54.000 -0.829 0.000 0.859 179 D CB 1.837 42.379 40.800 -0.430 0.000 1.045 179 D HN 0.655 nan 8.370 nan 0.000 0.495 180 A N 3.939 126.414 122.820 -0.575 0.000 2.713 180 A HA 0.222 4.542 4.320 0.001 0.000 0.296 180 A C 1.719 179.108 177.584 -0.326 0.000 1.255 180 A CA -0.324 51.501 52.037 -0.353 0.000 0.955 180 A CB 0.062 18.735 19.000 -0.544 0.000 1.149 180 A HN 0.459 nan 8.150 nan 0.000 0.538 181 V N -0.202 119.487 119.914 -0.374 0.000 2.287 181 V HA -0.274 3.846 4.120 0.001 0.000 0.248 181 V C 2.747 178.709 176.094 -0.220 0.000 1.053 181 V CA 2.538 64.667 62.300 -0.285 0.000 1.027 181 V CB -0.616 31.008 31.823 -0.332 0.000 0.646 181 V HN 0.651 nan 8.190 nan 0.000 0.447 182 A N -0.431 122.263 122.820 -0.211 0.000 2.220 182 A HA 0.078 4.399 4.320 0.001 0.000 0.211 182 A C 2.277 179.792 177.584 -0.116 0.000 1.176 182 A CA 1.020 52.974 52.037 -0.139 0.000 0.834 182 A CB -0.102 18.838 19.000 -0.100 0.000 0.868 182 A HN 0.620 nan 8.150 nan 0.000 0.488 183 S N -0.931 114.691 115.700 -0.130 0.000 2.502 183 S HA 0.222 4.693 4.470 0.001 0.000 0.228 183 S C 0.516 175.068 174.600 -0.081 0.000 1.061 183 S CA -0.240 57.895 58.200 -0.109 0.000 0.935 183 S CB -0.678 62.437 63.200 -0.142 0.000 0.809 183 S HN 0.248 nan 8.310 nan 0.000 0.510 184 L N 2.763 123.898 121.223 -0.146 0.000 2.578 184 L HA 0.133 4.474 4.340 0.001 0.000 0.279 184 L C 0.627 177.401 176.870 -0.160 0.000 1.227 184 L CA 0.613 55.329 54.840 -0.206 0.000 0.900 184 L CB -0.472 41.398 42.059 -0.316 0.000 1.144 184 L HN 0.702 nan 8.230 nan 0.000 0.496 185 C N 1.838 121.049 119.300 -0.150 0.000 4.784 185 C HA -0.178 4.282 4.460 0.001 0.000 0.261 185 C C 1.632 176.574 174.990 -0.080 0.000 1.492 185 C CA 0.684 59.626 59.018 -0.128 0.000 1.622 185 C CB -2.554 25.107 27.740 -0.132 0.000 1.855 185 C HN 1.103 nan 8.230 nan 0.000 0.662 186 G N -0.997 107.767 108.800 -0.061 0.000 2.784 186 G HA2 0.455 4.416 3.960 0.001 0.000 0.208 186 G HA3 0.455 4.416 3.960 0.001 0.000 0.208 186 G C 0.269 175.162 174.900 -0.011 0.000 1.120 186 G CA 1.116 46.192 45.100 -0.039 0.000 0.774 186 G HN 1.460 nan 8.290 nan 0.000 0.528 187 V N -3.551 116.373 119.914 0.017 0.000 3.114 187 V HA 0.708 4.829 4.120 0.001 0.000 0.308 187 V C -3.042 173.105 176.094 0.089 0.000 1.168 187 V CA -2.917 59.426 62.300 0.072 0.000 1.015 187 V CB 1.726 33.615 31.823 0.110 0.000 1.050 187 V HN -0.109 nan 8.190 nan 0.000 0.433 188 P HA 0.306 nan 4.420 nan 0.000 0.265 188 P C -1.262 176.014 177.300 -0.041 0.000 1.187 188 P CA 0.630 63.712 63.100 -0.030 0.000 0.766 188 P CB -0.058 31.747 31.700 0.175 0.000 0.820 189 F N 3.571 123.035 119.950 -0.810 0.000 2.588 189 F HA 0.468 4.996 4.527 0.001 0.000 0.314 189 F C -1.655 173.273 175.800 -1.453 0.000 1.134 189 F CA -0.631 56.841 58.000 -0.881 0.000 0.961 189 F CB 1.397 40.203 39.000 -0.323 0.000 1.239 189 F HN 0.214 nan 8.300 nan 0.000 0.448 190 Y N 7.418 126.540 120.300 -1.964 0.000 2.535 190 Y HA 0.265 4.816 4.550 0.001 0.000 0.341 190 Y C 0.844 176.038 175.900 -1.176 0.000 1.041 190 Y CA -0.725 56.585 58.100 -1.317 0.000 1.307 190 Y CB 1.592 39.273 38.460 -1.299 0.000 1.095 190 Y HN 0.741 nan 8.280 nan 0.000 0.534 191 M N 0.741 120.033 119.600 -0.513 0.000 2.065 191 M HA -0.222 4.259 4.480 0.001 0.000 0.259 191 M C 0.746 176.957 176.300 -0.147 0.000 1.069 191 M CA 2.244 57.392 55.300 -0.254 0.000 1.110 191 M CB 0.142 32.776 32.600 0.058 0.000 1.328 191 M HN 0.638 nan 8.290 nan 0.000 0.405 192 D N 0.190 120.531 120.400 -0.098 0.000 2.103 192 D HA -0.118 4.523 4.640 0.001 0.000 0.199 192 D C 1.921 178.200 176.300 -0.035 0.000 0.978 192 D CA 1.264 55.239 54.000 -0.041 0.000 0.829 192 D CB -0.314 40.474 40.800 -0.021 0.000 0.981 192 D HN 0.360 nan 8.370 nan 0.000 0.464 193 K N -0.152 120.189 120.400 -0.099 0.000 2.113 193 K HA -0.151 4.169 4.320 0.001 0.000 0.208 193 K C 1.544 178.221 176.600 0.129 0.000 1.047 193 K CA 0.921 57.170 56.287 -0.063 0.000 0.928 193 K CB -0.092 32.278 32.500 -0.217 0.000 0.716 193 K HN 0.262 nan 8.250 nan 0.000 0.446 194 W N 1.031 122.269 121.300 -0.103 0.000 3.256 194 W HA 0.112 4.773 4.660 0.001 0.000 0.269 194 W C -0.242 176.218 176.519 -0.098 0.000 1.310 194 W CA -0.137 57.128 57.345 -0.133 0.000 1.673 194 W CB -0.508 28.810 29.460 -0.237 0.000 1.115 194 W HN 0.199 nan 8.180 nan 0.000 0.686 195 E N -0.498 119.793 120.200 0.151 0.000 2.513 195 E HA -0.235 4.116 4.350 0.001 0.000 0.257 195 E C -0.148 176.550 176.600 0.162 0.000 1.098 195 E CA 0.211 56.717 56.400 0.178 0.000 0.752 195 E CB -1.826 28.002 29.700 0.214 0.000 1.324 195 E HN 0.196 nan 8.360 nan 0.000 0.403 196 I N 0.850 121.473 120.570 0.088 0.000 2.395 196 I HA 0.043 4.213 4.170 0.001 0.000 0.289 196 I C 1.449 177.601 176.117 0.058 0.000 1.023 196 I CA -0.034 61.296 61.300 0.049 0.000 1.350 196 I CB 0.717 38.734 38.000 0.029 0.000 1.409 196 I HN 0.028 nan 8.210 nan 0.000 0.507 197 D N 5.204 125.641 120.400 0.061 0.000 2.327 197 D HA 0.193 4.834 4.640 0.001 0.000 0.205 197 D C 0.334 176.634 176.300 -0.001 0.000 0.989 197 D CA 0.527 54.560 54.000 0.054 0.000 0.873 197 D CB 0.837 41.697 40.800 0.101 0.000 0.955 197 D HN 0.577 nan 8.370 nan 0.000 0.515 198 A N 0.884 123.689 122.820 -0.025 0.000 2.480 198 A HA 0.499 4.820 4.320 0.001 0.000 0.289 198 A C -1.351 176.183 177.584 -0.083 0.000 1.044 198 A CA -0.500 51.507 52.037 -0.050 0.000 0.761 198 A CB 1.811 20.810 19.000 -0.001 0.000 1.289 198 A HN -0.046 nan 8.150 nan 0.000 0.401 199 V N 3.326 123.126 119.914 -0.189 0.000 3.078 199 V HA 0.957 5.077 4.120 0.001 0.000 0.311 199 V C -1.806 174.148 176.094 -0.234 0.000 1.138 199 V CA -0.724 61.397 62.300 -0.297 0.000 1.007 199 V CB 2.453 33.997 31.823 -0.464 0.000 1.045 199 V HN 1.490 nan 8.190 nan 0.000 0.432 200 Y N 1.224 121.383 120.300 -0.235 0.000 2.571 200 Y HA 0.894 5.444 4.550 0.001 0.000 0.341 200 Y C -0.466 175.431 175.900 -0.006 0.000 1.076 200 Y CA -0.585 57.464 58.100 -0.086 0.000 1.029 200 Y CB 1.540 39.939 38.460 -0.101 0.000 1.308 200 Y HN 0.631 nan 8.280 nan 0.000 0.461 201 T N -0.151 114.498 114.554 0.159 0.000 2.807 201 T HA 0.810 5.160 4.350 0.001 0.000 0.277 201 T C -0.132 174.582 174.700 0.023 0.000 1.006 201 T CA -0.672 61.416 62.100 -0.021 0.000 1.006 201 T CB 1.499 70.312 68.868 -0.092 0.000 1.274 201 T HN 1.111 nan 8.240 nan 0.000 0.569 202 G N -0.842 107.926 108.800 -0.053 0.000 2.379 202 G HA2 0.547 4.508 3.960 0.001 0.000 0.327 202 G HA3 0.547 4.508 3.960 0.001 0.000 0.327 202 G C 0.853 175.729 174.900 -0.040 0.000 1.145 202 G CA -0.330 44.748 45.100 -0.035 0.000 0.905 202 G HN 0.885 nan 8.290 nan 0.000 0.466 203 A N 1.701 124.513 122.820 -0.013 0.000 1.883 203 A HA -0.031 4.290 4.320 0.001 0.000 0.217 203 A C 1.789 179.369 177.584 -0.007 0.000 1.186 203 A CA 1.622 53.654 52.037 -0.009 0.000 0.624 203 A CB -0.436 18.575 19.000 0.018 0.000 0.822 203 A HN 0.737 nan 8.150 nan 0.000 0.444 207 L N 2.452 123.638 121.223 -0.061 0.000 2.137 207 L HA 0.068 4.409 4.340 0.001 0.000 0.213 207 L C 1.858 178.714 176.870 -0.024 0.000 1.085 207 L CA 2.686 57.495 54.840 -0.051 0.000 0.760 207 L CB -1.402 40.620 42.059 -0.062 0.000 0.893 207 L HN 0.892 nan 8.230 nan 0.000 0.434 208 G N -1.268 107.524 108.800 -0.013 0.000 2.272 208 G HA2 -0.114 3.847 3.960 0.001 0.000 0.280 208 G HA3 -0.114 3.847 3.960 0.001 0.000 0.280 208 G C 0.322 175.229 174.900 0.012 0.000 1.067 208 G CA 0.464 45.566 45.100 0.003 0.000 0.902 208 G HN 0.809 nan 8.290 nan 0.000 0.500 209 A N 0.181 123.008 122.820 0.012 0.000 2.337 209 A HA 0.982 5.303 4.320 0.001 0.000 0.331 209 A C -2.025 175.579 177.584 0.033 0.000 1.137 209 A CA -1.645 50.406 52.037 0.024 0.000 0.807 209 A CB 1.918 20.930 19.000 0.019 0.000 1.250 209 A HN 0.218 nan 8.150 nan 0.000 0.468 210 P HA 0.247 nan 4.420 nan 0.000 0.275 210 P C -2.672 174.658 177.300 0.051 0.000 1.227 210 P CA -0.993 62.137 63.100 0.049 0.000 0.781 210 P CB 0.126 31.859 31.700 0.055 0.000 0.906 211 P HA 0.111 nan 4.420 nan 0.000 0.272 211 P C 0.750 178.092 177.300 0.070 0.000 1.230 211 P CA 0.546 63.682 63.100 0.060 0.000 0.788 211 P CB 0.275 32.016 31.700 0.067 0.000 0.949 212 G N 0.556 109.403 108.800 0.078 0.000 2.273 212 G HA2 -0.106 3.854 3.960 0.001 0.000 0.162 212 G HA3 -0.106 3.854 3.960 0.001 0.000 0.162 212 G C -0.302 174.665 174.900 0.111 0.000 1.006 212 G CA -0.159 44.998 45.100 0.096 0.000 0.704 212 G HN 0.607 nan 8.290 nan 0.000 0.487 213 I N 1.387 122.013 120.570 0.092 0.000 2.619 213 I HA 0.650 4.821 4.170 0.001 0.000 0.292 213 I C -1.237 174.916 176.117 0.060 0.000 1.100 213 I CA -0.621 60.738 61.300 0.098 0.000 1.043 213 I CB 2.269 40.338 38.000 0.115 0.000 1.239 213 I HN -0.038 nan 8.210 nan 0.000 0.420 214 T N 7.664 122.241 114.554 0.039 0.000 2.892 214 T HA 0.413 4.763 4.350 0.001 0.000 0.311 214 T C -2.650 172.047 174.700 -0.004 0.000 1.033 214 T CA -1.074 61.038 62.100 0.018 0.000 0.991 214 T CB 1.497 70.361 68.868 -0.006 0.000 0.981 214 T HN 0.303 nan 8.240 nan 0.000 0.457 215 P HA 0.403 nan 4.420 nan 0.000 0.268 215 P C -0.655 176.766 177.300 0.201 0.000 1.204 215 P CA -0.165 62.964 63.100 0.047 0.000 0.768 215 P CB 0.589 32.285 31.700 -0.007 0.000 0.842 216 I N 1.499 122.148 120.570 0.131 0.000 2.894 216 I HA 0.487 4.658 4.170 0.001 0.000 0.302 216 I C -0.620 175.450 176.117 -0.079 0.000 1.188 216 I CA -0.353 60.953 61.300 0.010 0.000 1.014 216 I CB 2.282 40.229 38.000 -0.087 0.000 1.242 216 I HN 0.177 nan 8.210 nan 0.000 0.430 217 S N 5.658 121.189 115.700 -0.283 0.000 2.566 217 S HA 0.704 5.175 4.470 0.001 0.000 0.273 217 S C -1.237 173.245 174.600 -0.197 0.000 1.157 217 S CA -0.548 57.500 58.200 -0.253 0.000 0.938 217 S CB 1.045 64.020 63.200 -0.376 0.000 1.087 217 S HN 0.476 nan 8.310 nan 0.000 0.474 218 I N 1.947 122.458 120.570 -0.099 0.000 2.646 218 I HA 0.803 4.974 4.170 0.001 0.000 0.299 218 I C 0.118 176.220 176.117 -0.024 0.000 1.036 218 I CA -0.754 60.514 61.300 -0.054 0.000 1.074 218 I CB 2.210 40.196 38.000 -0.024 0.000 1.258 218 I HN 0.581 nan 8.210 nan 0.000 0.430 219 S N 3.266 118.958 115.700 -0.014 0.000 2.614 219 S HA 0.456 4.926 4.470 0.001 0.000 0.265 219 S C -1.860 172.741 174.600 0.001 0.000 1.303 219 S CA -0.943 57.254 58.200 -0.005 0.000 1.000 219 S CB 0.816 64.015 63.200 -0.000 0.000 0.935 219 S HN 0.626 nan 8.310 nan 0.000 0.551 220 P HA -0.106 nan 4.420 nan 0.000 0.217 220 P C 1.346 178.634 177.300 -0.019 0.000 1.148 220 P CA 1.153 64.250 63.100 -0.004 0.000 0.828 220 P CB 0.076 31.770 31.700 -0.010 0.000 0.783 221 K N -0.151 120.230 120.400 -0.032 0.000 2.025 221 K HA -0.097 4.223 4.320 0.001 0.000 0.207 221 K C 2.014 178.606 176.600 -0.014 0.000 1.049 221 K CA 1.454 57.718 56.287 -0.039 0.000 0.933 221 K CB -0.590 31.864 32.500 -0.078 0.000 0.714 221 K HN -0.033 nan 8.250 nan 0.000 0.438 222 A N 1.563 124.383 122.820 -0.000 0.000 1.902 222 A HA -0.170 4.150 4.320 0.001 0.000 0.217 222 A C 2.044 179.626 177.584 -0.004 0.000 1.181 222 A CA 1.338 53.378 52.037 0.006 0.000 0.623 222 A CB -0.649 18.357 19.000 0.010 0.000 0.818 222 A HN 0.389 nan 8.150 nan 0.000 0.443 223 L N 0.511 121.732 121.223 -0.003 0.000 2.012 223 L HA -0.196 4.145 4.340 0.001 0.000 0.210 223 L C 1.951 178.796 176.870 -0.042 0.000 1.073 223 L CA 2.901 57.733 54.840 -0.013 0.000 0.748 223 L CB -0.888 41.178 42.059 0.011 0.000 0.891 223 L HN 0.505 nan 8.230 nan 0.000 0.431 224 D N -1.366 119.012 120.400 -0.036 0.000 2.144 224 D HA -0.165 4.475 4.640 0.001 0.000 0.199 224 D C 2.139 178.420 176.300 -0.033 0.000 0.984 224 D CA 1.319 55.294 54.000 -0.041 0.000 0.834 224 D CB 0.016 40.796 40.800 -0.034 0.000 0.955 224 D HN 0.209 nan 8.370 nan 0.000 0.465 225 V N 0.595 120.497 119.914 -0.021 0.000 2.332 225 V HA -0.252 3.869 4.120 0.001 0.000 0.248 225 V C 2.506 178.589 176.094 -0.019 0.000 1.055 225 V CA 1.546 63.838 62.300 -0.013 0.000 1.038 225 V CB -0.433 31.390 31.823 -0.000 0.000 0.651 225 V HN 0.327 nan 8.190 nan 0.000 0.450 226 I N -0.602 119.952 120.570 -0.026 0.000 2.202 226 I HA -0.194 3.977 4.170 0.001 0.000 0.242 226 I C 2.699 178.789 176.117 -0.044 0.000 1.091 226 I CA 1.320 62.601 61.300 -0.032 0.000 1.368 226 I CB -0.574 37.407 38.000 -0.033 0.000 1.058 226 I HN 0.206 nan 8.210 nan 0.000 0.410 227 R N 1.137 121.598 120.500 -0.064 0.000 2.170 227 R HA -0.164 4.176 4.340 0.001 0.000 0.242 227 R C 1.093 177.365 176.300 -0.046 0.000 1.145 227 R CA 1.462 57.518 56.100 -0.074 0.000 0.984 227 R CB -0.971 29.273 30.300 -0.095 0.000 0.869 227 R HN 0.542 nan 8.270 nan 0.000 0.455 228 N N 0.583 119.263 118.700 -0.033 0.000 2.270 228 N HA 0.016 4.757 4.740 0.001 0.000 0.198 228 N C -0.397 175.106 175.510 -0.012 0.000 1.117 228 N CA -0.270 52.767 53.050 -0.021 0.000 0.845 228 N CB 0.355 38.832 38.487 -0.018 0.000 0.980 228 N HN 0.208 nan 8.380 nan 0.000 0.486 229 R N 0.061 120.554 120.500 -0.012 0.000 2.694 229 R HA 0.200 4.540 4.340 0.001 0.000 0.268 229 R C 0.709 177.010 176.300 0.001 0.000 1.061 229 R CA -0.317 55.781 56.100 -0.004 0.000 1.133 229 R CB 0.824 31.122 30.300 -0.003 0.000 1.020 229 R HN -0.015 nan 8.270 nan 0.000 0.475 230 R N 0.332 120.836 120.500 0.006 0.000 2.119 230 R HA -0.016 4.324 4.340 0.001 0.000 0.222 230 R C 0.116 176.424 176.300 0.013 0.000 1.088 230 R CA 1.596 57.701 56.100 0.009 0.000 0.984 230 R CB 0.225 30.532 30.300 0.012 0.000 0.884 230 R HN 0.937 nan 8.270 nan 0.000 0.447 231 T N -2.094 112.470 114.554 0.016 0.000 2.907 231 T HA 0.463 4.814 4.350 0.001 0.000 0.292 231 T C -0.589 174.125 174.700 0.023 0.000 1.043 231 T CA -1.071 61.042 62.100 0.022 0.000 1.003 231 T CB 2.233 71.118 68.868 0.027 0.000 1.084 231 T HN -0.127 nan 8.240 nan 0.000 0.483 232 K N 1.934 122.353 120.400 0.032 0.000 2.436 232 K HA 0.303 4.624 4.320 0.001 0.000 0.275 232 K C 0.912 177.536 176.600 0.039 0.000 0.999 232 K CA -0.246 56.064 56.287 0.039 0.000 0.980 232 K CB 0.377 32.911 32.500 0.057 0.000 0.919 232 K HN 0.842 nan 8.250 nan 0.000 0.484 233 S N 1.841 117.561 115.700 0.033 0.000 2.579 233 S HA 0.047 4.517 4.470 0.001 0.000 0.275 233 S C 0.811 175.444 174.600 0.055 0.000 1.345 233 S CA -0.425 57.791 58.200 0.025 0.000 1.031 233 S CB 1.184 64.390 63.200 0.011 0.000 0.892 233 S HN 0.535 nan 8.310 nan 0.000 0.529 234 K N 0.417 120.858 120.400 0.068 0.000 2.211 234 K HA 0.089 4.410 4.320 0.001 0.000 0.203 234 K C -0.185 176.474 176.600 0.099 0.000 1.050 234 K CA 0.775 57.135 56.287 0.122 0.000 0.945 234 K CB -0.064 32.580 32.500 0.240 0.000 0.732 234 K HN 0.537 nan 8.250 nan 0.000 0.451 235 V N 1.714 121.659 119.914 0.052 0.000 2.326 235 V HA 0.103 4.223 4.120 0.001 0.000 0.281 235 V C 0.234 176.282 176.094 -0.076 0.000 1.015 235 V CA -0.665 61.569 62.300 -0.111 0.000 0.823 235 V CB 1.043 32.563 31.823 -0.505 0.000 1.009 235 V HN 0.128 nan 8.190 nan 0.000 0.436 236 F N 4.831 124.720 119.950 -0.100 0.000 2.120 236 F HA -0.255 4.272 4.527 0.001 0.000 0.300 236 F C 1.945 177.794 175.800 0.081 0.000 1.095 236 F CA 2.284 60.291 58.000 0.011 0.000 1.249 236 F CB -0.119 38.886 39.000 0.008 0.000 0.995 236 F HN 0.586 nan 8.300 nan 0.000 0.480 237 Y N -0.005 120.240 120.300 -0.092 0.000 2.315 237 Y HA -0.231 4.320 4.550 0.001 0.000 0.288 237 Y C 0.816 176.691 175.900 -0.042 0.000 1.154 237 Y CA 1.943 59.915 58.100 -0.212 0.000 1.229 237 Y CB -0.568 37.651 38.460 -0.401 0.000 0.980 237 Y HN 0.307 nan 8.280 nan 0.000 0.540 238 W N -0.505 120.818 121.300 0.039 0.000 2.075 238 W HA 0.325 4.986 4.660 0.001 0.000 0.332 238 W C -0.663 175.806 176.519 -0.083 0.000 0.905 238 W CA -1.510 55.795 57.345 -0.067 0.000 2.126 238 W CB -1.124 28.311 29.460 -0.041 0.000 1.143 238 W HN -0.215 nan 8.180 nan 0.000 0.542 239 D N 2.104 122.530 120.400 0.043 0.000 2.412 239 D HA -0.066 4.574 4.640 0.001 0.000 0.257 239 D C 0.848 177.103 176.300 -0.076 0.000 1.217 239 D CA 0.382 54.364 54.000 -0.030 0.000 0.897 239 D CB 1.205 41.920 40.800 -0.141 0.000 1.132 239 D HN 0.094 nan 8.370 nan 0.000 0.493 240 L N 4.589 125.809 121.223 -0.005 0.000 2.395 240 L HA -0.008 4.333 4.340 0.001 0.000 0.218 240 L C 2.126 179.046 176.870 0.082 0.000 1.130 240 L CA 0.724 55.573 54.840 0.016 0.000 0.826 240 L CB -0.563 41.513 42.059 0.028 0.000 0.941 240 L HN 0.572 nan 8.230 nan 0.000 0.451 241 L N -1.727 119.510 121.223 0.022 0.000 2.056 241 L HA -0.192 4.149 4.340 0.001 0.000 0.207 241 L C 2.275 179.192 176.870 0.079 0.000 1.078 241 L CA 1.097 55.958 54.840 0.035 0.000 0.749 241 L CB -0.435 41.578 42.059 -0.077 0.000 0.901 241 L HN 0.220 nan 8.230 nan 0.000 0.433 242 L N -0.973 120.174 121.223 -0.127 0.000 2.095 242 L HA -0.163 4.177 4.340 0.001 0.000 0.204 242 L C 2.513 179.141 176.870 -0.403 0.000 1.080 242 L CA 0.480 55.142 54.840 -0.296 0.000 0.759 242 L CB -0.398 41.314 42.059 -0.579 0.000 0.914 242 L HN 0.202 nan 8.230 nan 0.000 0.439 243 L N 0.533 121.480 121.223 -0.460 0.000 2.017 243 L HA -0.065 4.276 4.340 0.001 0.000 0.208 243 L C 2.397 179.325 176.870 0.098 0.000 1.073 243 L CA 2.159 56.889 54.840 -0.182 0.000 0.745 243 L CB -1.085 40.924 42.059 -0.083 0.000 0.894 243 L HN 0.144 nan 8.230 nan 0.000 0.432 244 G N -0.589 108.228 108.800 0.027 0.000 2.432 244 G HA2 -0.351 3.609 3.960 0.001 0.000 0.219 244 G HA3 -0.351 3.609 3.960 0.001 0.000 0.219 244 G C 1.529 176.256 174.900 -0.287 0.000 1.135 244 G CA 0.784 45.770 45.100 -0.189 0.000 0.767 244 G HN 0.547 nan 8.290 nan 0.000 0.550 245 N N 0.122 118.860 118.700 0.063 0.000 2.043 245 N HA -0.216 4.524 4.740 0.001 0.000 0.193 245 N C 2.010 177.548 175.510 0.047 0.000 1.037 245 N CA 1.574 54.695 53.050 0.118 0.000 0.851 245 N CB -0.429 38.182 38.487 0.207 0.000 1.027 245 N HN 0.382 nan 8.380 nan 0.000 0.422 246 Y N -0.200 120.097 120.300 -0.005 0.000 2.293 246 Y HA -0.106 4.445 4.550 0.001 0.000 0.291 246 Y C 1.417 177.226 175.900 -0.152 0.000 1.137 246 Y CA 1.387 59.454 58.100 -0.055 0.000 1.202 246 Y CB -0.666 37.779 38.460 -0.026 0.000 0.990 246 Y HN 0.104 nan 8.280 nan 0.000 0.537 247 W N 0.841 121.981 121.300 -0.266 0.000 3.077 247 W HA 0.256 4.917 4.660 0.001 0.000 0.245 247 W C 1.548 177.851 176.519 -0.359 0.000 1.316 247 W CA 1.189 58.345 57.345 -0.315 0.000 1.537 247 W CB -0.435 28.921 29.460 -0.174 0.000 1.131 247 W HN 0.245 nan 8.180 nan 0.000 0.695 248 G N -0.206 108.454 108.800 -0.234 0.000 2.314 248 G HA2 -0.318 3.643 3.960 0.001 0.000 0.292 248 G HA3 -0.318 3.643 3.960 0.001 0.000 0.292 248 G C 0.428 175.195 174.900 -0.222 0.000 1.059 248 G CA 0.155 45.104 45.100 -0.252 0.000 0.982 248 G HN 0.347 nan 8.290 nan 0.000 0.505 249 C N -0.999 118.061 119.300 -0.400 0.000 2.780 249 C HA 0.427 4.888 4.460 0.001 0.000 0.267 249 C C 1.084 175.840 174.990 -0.390 0.000 1.266 249 C CA 0.111 58.831 59.018 -0.498 0.000 1.709 249 C CB -0.954 26.303 27.740 -0.805 0.000 1.975 249 C HN 0.588 nan 8.230 nan 0.000 0.582 250 Y N -0.129 120.167 120.300 -0.008 0.000 2.630 250 Y HA 0.335 4.886 4.550 0.001 0.000 0.337 250 Y C 0.064 175.956 175.900 -0.014 0.000 1.051 250 Y CA -1.183 56.911 58.100 -0.010 0.000 1.121 250 Y CB 0.519 38.975 38.460 -0.007 0.000 1.299 250 Y HN -0.099 nan 8.280 nan 0.000 0.498 251 D N 2.556 123.059 120.400 0.171 0.000 2.671 251 D HA 0.107 4.747 4.640 0.001 0.000 0.228 251 D C -0.754 175.594 176.300 0.080 0.000 1.102 251 D CA 0.483 54.535 54.000 0.085 0.000 1.044 251 D CB -0.348 40.486 40.800 0.057 0.000 1.113 251 D HN 0.596 nan 8.370 nan 0.000 0.480 252 E N 0.901 121.154 120.200 0.087 0.000 2.390 252 E HA 0.332 4.683 4.350 0.001 0.000 0.277 252 E C -2.525 174.110 176.600 0.057 0.000 0.939 252 E CA -1.799 54.651 56.400 0.082 0.000 0.769 252 E CB 2.084 31.860 29.700 0.127 0.000 1.251 252 E HN -0.017 nan 8.360 nan 0.000 0.450 253 P HA 0.096 nan 4.420 nan 0.000 0.271 253 P C -0.975 176.387 177.300 0.102 0.000 1.216 253 P CA -0.259 62.879 63.100 0.063 0.000 0.776 253 P CB 0.673 32.417 31.700 0.073 0.000 0.881 254 K N 2.865 123.327 120.400 0.103 0.000 2.379 254 K HA 0.197 4.518 4.320 0.001 0.000 0.284 254 K C 0.513 177.388 176.600 0.459 0.000 1.044 254 K CA 0.033 56.427 56.287 0.178 0.000 0.974 254 K CB 0.531 32.998 32.500 -0.055 0.000 0.962 254 K HN 0.356 nan 8.250 nan 0.000 0.474 255 R N 2.039 122.812 120.500 0.455 0.000 2.589 255 R HA 0.144 4.485 4.340 0.001 0.000 0.293 255 R C -0.791 175.900 176.300 0.653 0.000 0.963 255 R CA -1.037 55.372 56.100 0.514 0.000 0.905 255 R CB 0.900 31.387 30.300 0.312 0.000 1.144 255 R HN 0.487 nan 8.270 nan 0.000 0.459 256 Y N 3.290 123.946 120.300 0.594 0.000 2.805 256 Y HA -0.171 4.380 4.550 0.001 0.000 0.331 256 Y C 0.631 176.697 175.900 0.276 0.000 1.241 256 Y CA 1.121 59.459 58.100 0.396 0.000 1.546 256 Y CB 0.073 38.731 38.460 0.330 0.000 1.248 256 Y HN 0.618 nan 8.280 nan 0.000 0.559 257 H N 5.303 123.943 119.070 -0.717 0.000 2.317 257 H HA 0.115 4.672 4.556 0.001 0.000 0.291 257 H C -0.344 174.543 175.328 -0.736 0.000 0.999 257 H CA 0.814 56.546 56.048 -0.527 0.000 1.336 257 H CB 0.552 30.176 29.762 -0.230 0.000 1.485 257 H HN 0.799 nan 8.280 nan 0.000 0.597 258 H N -0.526 118.014 119.070 -0.883 0.000 3.014 258 H HA 0.240 4.797 4.556 0.001 0.000 0.337 258 H C -1.297 173.931 175.328 -0.167 0.000 1.320 258 H CA -0.628 55.129 56.048 -0.485 0.000 1.128 258 H CB 1.041 30.638 29.762 -0.275 0.000 1.862 258 H HN 0.008 nan 8.280 nan 0.000 0.536 259 T N 2.526 117.110 114.554 0.050 0.000 2.761 259 T HA 0.339 4.690 4.350 0.001 0.000 0.296 259 T C 0.887 175.540 174.700 -0.078 0.000 0.934 259 T CA -0.370 61.719 62.100 -0.018 0.000 1.091 259 T CB 0.299 69.228 68.868 0.102 0.000 0.896 259 T HN 0.519 nan 8.240 nan 0.000 0.515 260 V N 1.279 121.068 119.914 -0.208 0.000 2.953 260 V HA 0.752 4.873 4.120 0.001 0.000 0.304 260 V C 0.595 176.696 176.094 0.012 0.000 1.073 260 V CA -1.335 60.934 62.300 -0.051 0.000 1.064 260 V CB 0.546 32.349 31.823 -0.034 0.000 1.047 260 V HN 0.911 nan 8.190 nan 0.000 0.478 261 A N 2.736 125.598 122.820 0.070 0.000 2.915 261 A HA 0.374 4.694 4.320 0.001 0.000 0.292 261 A C 1.564 179.071 177.584 -0.129 0.000 1.632 261 A CA 0.396 52.439 52.037 0.010 0.000 1.337 261 A CB -0.792 18.248 19.000 0.066 0.000 1.111 261 A HN 1.075 nan 8.150 nan 0.000 0.569 262 S N 2.064 117.624 115.700 -0.235 0.000 2.393 262 S HA -0.243 4.228 4.470 0.001 0.000 0.235 262 S C 2.099 176.108 174.600 -0.985 0.000 1.061 262 S CA 2.221 60.069 58.200 -0.586 0.000 1.129 262 S CB -0.351 62.611 63.200 -0.397 0.000 1.011 262 S HN 0.888 nan 8.310 nan 0.000 0.436 263 N N 0.995 119.410 118.700 -0.475 0.000 2.188 263 N HA -0.020 4.721 4.740 0.001 0.000 0.184 263 N C 1.818 177.256 175.510 -0.120 0.000 1.018 263 N CA 0.982 53.901 53.050 -0.218 0.000 0.858 263 N CB -0.416 38.083 38.487 0.020 0.000 0.989 263 N HN 0.364 nan 8.380 nan 0.000 0.426 264 L N 1.122 122.289 121.223 -0.094 0.000 2.083 264 L HA -0.074 4.266 4.340 0.001 0.000 0.209 264 L C 2.288 179.150 176.870 -0.013 0.000 1.083 264 L CA 0.827 55.661 54.840 -0.011 0.000 0.752 264 L CB -0.348 41.730 42.059 0.031 0.000 0.899 264 L HN 0.100 nan 8.230 nan 0.000 0.433 265 I N -0.886 119.617 120.570 -0.112 0.000 2.315 265 I HA -0.291 3.879 4.170 0.001 0.000 0.248 265 I C 2.330 178.468 176.117 0.036 0.000 1.117 265 I CA 1.468 62.741 61.300 -0.046 0.000 1.404 265 I CB -0.298 37.638 38.000 -0.107 0.000 1.071 265 I HN 0.113 nan 8.210 nan 0.000 0.419 266 F N 0.849 120.834 119.950 0.058 0.000 2.134 266 F HA -0.213 4.314 4.527 0.001 0.000 0.299 266 F C 2.699 178.523 175.800 0.040 0.000 1.097 266 F CA 0.657 58.681 58.000 0.040 0.000 1.264 266 F CB -0.496 38.521 39.000 0.028 0.000 1.001 266 F HN 0.032 nan 8.300 nan 0.000 0.479 267 A N 0.418 123.367 122.820 0.215 0.000 1.873 267 A HA -0.167 4.153 4.320 0.001 0.000 0.215 267 A C 2.029 179.672 177.584 0.098 0.000 1.186 267 A CA 1.347 53.465 52.037 0.135 0.000 0.616 267 A CB -1.047 18.014 19.000 0.102 0.000 0.823 267 A HN 0.321 nan 8.150 nan 0.000 0.442 268 L N 0.076 121.352 121.223 0.088 0.000 1.990 268 L HA -0.216 4.125 4.340 0.001 0.000 0.213 268 L C 2.475 179.389 176.870 0.073 0.000 1.072 268 L CA 2.497 57.379 54.840 0.069 0.000 0.755 268 L CB -0.738 41.366 42.059 0.075 0.000 0.889 268 L HN 0.435 nan 8.230 nan 0.000 0.432 269 R N -0.091 120.473 120.500 0.107 0.000 2.113 269 R HA -0.203 4.137 4.340 0.001 0.000 0.244 269 R C 2.068 178.411 176.300 0.073 0.000 1.142 269 R CA 2.080 58.241 56.100 0.102 0.000 0.953 269 R CB -0.599 29.787 30.300 0.143 0.000 0.860 269 R HN 0.527 nan 8.270 nan 0.000 0.438 270 E N 0.009 120.256 120.200 0.078 0.000 2.110 270 E HA -0.117 4.233 4.350 0.001 0.000 0.193 270 E C 1.861 178.483 176.600 0.037 0.000 0.988 270 E CA 1.210 57.641 56.400 0.053 0.000 0.804 270 E CB -0.231 29.504 29.700 0.057 0.000 0.745 270 E HN 0.449 nan 8.360 nan 0.000 0.458 271 A N 0.999 123.842 122.820 0.037 0.000 1.930 271 A HA -0.090 4.231 4.320 0.001 0.000 0.217 271 A C 2.351 179.943 177.584 0.014 0.000 1.175 271 A CA 0.810 52.859 52.037 0.020 0.000 0.627 271 A CB -0.556 18.452 19.000 0.014 0.000 0.815 271 A HN 0.153 nan 8.150 nan 0.000 0.443 272 L N -0.776 120.458 121.223 0.018 0.000 2.056 272 L HA -0.152 4.189 4.340 0.001 0.000 0.207 272 L C 3.073 179.962 176.870 0.032 0.000 1.078 272 L CA 0.970 55.824 54.840 0.022 0.000 0.749 272 L CB -0.542 41.531 42.059 0.022 0.000 0.901 272 L HN 0.411 nan 8.230 nan 0.000 0.433 273 A N -0.413 122.421 122.820 0.023 0.000 1.940 273 A HA -0.263 4.058 4.320 0.001 0.000 0.219 273 A C 2.243 179.832 177.584 0.008 0.000 1.176 273 A CA 1.647 53.688 52.037 0.008 0.000 0.631 273 A CB -0.460 18.545 19.000 0.007 0.000 0.814 273 A HN 0.473 nan 8.150 nan 0.000 0.446 274 Q N -1.114 118.695 119.800 0.015 0.000 2.084 274 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 274 Q C 2.091 178.104 176.000 0.023 0.000 0.978 274 Q CA 1.563 57.374 55.803 0.013 0.000 0.844 274 Q CB -0.287 28.458 28.738 0.011 0.000 0.898 274 Q HN 0.823 nan 8.270 nan 0.000 0.426 275 I N -0.184 120.408 120.570 0.037 0.000 2.439 275 I HA -0.146 4.024 4.170 0.001 0.000 0.251 275 I C 2.039 178.239 176.117 0.138 0.000 1.139 275 I CA 1.038 62.379 61.300 0.068 0.000 1.438 275 I CB -0.075 37.953 38.000 0.047 0.000 1.085 275 I HN 0.085 nan 8.210 nan 0.000 0.427 276 A N 0.489 123.372 122.820 0.105 0.000 1.902 276 A HA -0.248 4.072 4.320 0.001 0.000 0.217 276 A C 2.170 179.728 177.584 -0.043 0.000 1.181 276 A CA 2.094 54.116 52.037 -0.025 0.000 0.623 276 A CB -0.786 18.126 19.000 -0.148 0.000 0.818 276 A HN 0.593 nan 8.150 nan 0.000 0.443 277 E N -0.867 119.323 120.200 -0.017 0.000 2.077 277 E HA -0.209 4.142 4.350 0.001 0.000 0.193 277 E C 2.079 178.681 176.600 0.002 0.000 0.989 277 E CA 1.432 57.822 56.400 -0.017 0.000 0.800 277 E CB -0.085 29.608 29.700 -0.011 0.000 0.746 277 E HN 0.829 nan 8.360 nan 0.000 0.452 278 E N -0.138 120.075 120.200 0.022 0.000 2.170 278 E HA 0.010 4.361 4.350 0.001 0.000 0.191 278 E C 0.241 176.870 176.600 0.049 0.000 0.981 278 E CA 0.663 57.080 56.400 0.027 0.000 0.830 278 E CB 0.322 30.036 29.700 0.024 0.000 0.775 278 E HN 0.196 nan 8.360 nan 0.000 0.470 279 G N 0.147 109.002 108.800 0.092 0.000 2.907 279 G HA2 -0.214 3.746 3.960 0.001 0.000 0.686 279 G HA3 -0.214 3.746 3.960 0.001 0.000 0.686 279 G C 0.231 175.209 174.900 0.131 0.000 1.115 279 G CA -0.161 45.033 45.100 0.157 0.000 0.760 279 G HN 0.190 nan 8.290 nan 0.000 0.620 280 L N 0.705 122.018 121.223 0.149 0.000 1.978 280 L HA -0.181 4.160 4.340 0.001 0.000 0.218 280 L C 2.874 179.735 176.870 -0.014 0.000 1.075 280 L CA 2.720 57.541 54.840 -0.033 0.000 0.767 280 L CB -0.305 41.617 42.059 -0.229 0.000 0.890 280 L HN 0.965 nan 8.230 nan 0.000 0.434 281 E N 0.087 120.298 120.200 0.019 0.000 2.065 281 E HA -0.287 4.064 4.350 0.001 0.000 0.201 281 E C 1.931 178.545 176.600 0.023 0.000 1.016 281 E CA 1.849 58.266 56.400 0.028 0.000 0.818 281 E CB -0.012 29.718 29.700 0.050 0.000 0.749 281 E HN 0.459 nan 8.360 nan 0.000 0.453 282 N N 0.160 118.877 118.700 0.029 0.000 2.166 282 N HA -0.168 4.573 4.740 0.001 0.000 0.186 282 N C 1.870 177.385 175.510 0.008 0.000 1.019 282 N CA 1.175 54.237 53.050 0.020 0.000 0.856 282 N CB -0.169 38.332 38.487 0.023 0.000 0.993 282 N HN 0.391 nan 8.380 nan 0.000 0.426 283 Q N 0.582 120.385 119.800 0.004 0.000 2.049 283 Q HA 0.032 4.373 4.340 0.001 0.000 0.198 283 Q C 2.330 178.320 176.000 -0.017 0.000 0.971 283 Q CA 0.658 56.456 55.803 -0.009 0.000 0.833 283 Q CB -0.073 28.657 28.738 -0.014 0.000 0.896 283 Q HN 0.385 nan 8.270 nan 0.000 0.434 284 I N 1.167 121.726 120.570 -0.018 0.000 2.151 284 I HA -0.344 3.826 4.170 0.001 0.000 0.243 284 I C 2.298 178.413 176.117 -0.003 0.000 1.080 284 I CA 1.496 62.789 61.300 -0.012 0.000 1.339 284 I CB -0.278 37.717 38.000 -0.008 0.000 1.039 284 I HN 0.136 nan 8.210 nan 0.000 0.409 285 K N 0.175 120.577 120.400 0.004 0.000 2.097 285 K HA -0.212 4.109 4.320 0.001 0.000 0.206 285 K C 2.282 178.877 176.600 -0.008 0.000 1.049 285 K CA 1.256 57.545 56.287 0.004 0.000 0.933 285 K CB -0.219 32.288 32.500 0.011 0.000 0.717 285 K HN 0.225 nan 8.250 nan 0.000 0.442 286 R N 1.146 121.639 120.500 -0.012 0.000 2.092 286 R HA -0.076 4.265 4.340 0.001 0.000 0.231 286 R C 2.121 178.400 176.300 -0.035 0.000 1.119 286 R CA 1.273 57.361 56.100 -0.020 0.000 0.970 286 R CB 0.113 30.403 30.300 -0.016 0.000 0.864 286 R HN 0.090 nan 8.270 nan 0.000 0.440 287 R N -0.111 120.368 120.500 -0.036 0.000 2.093 287 R HA 0.002 4.343 4.340 0.001 0.000 0.224 287 R C 2.319 178.579 176.300 -0.068 0.000 1.101 287 R CA 1.233 57.301 56.100 -0.052 0.000 0.979 287 R CB -0.218 30.055 30.300 -0.044 0.000 0.877 287 R HN 0.277 nan 8.270 nan 0.000 0.441 288 I N 1.286 121.828 120.570 -0.046 0.000 2.226 288 I HA -0.273 3.898 4.170 0.001 0.000 0.245 288 I C 1.970 178.042 176.117 -0.076 0.000 1.100 288 I CA 1.549 62.822 61.300 -0.046 0.000 1.374 288 I CB -0.241 37.756 38.000 -0.005 0.000 1.057 288 I HN 0.212 nan 8.210 nan 0.000 0.413 289 E N 0.120 120.284 120.200 -0.060 0.000 2.051 289 E HA -0.224 4.127 4.350 0.001 0.000 0.192 289 E C 2.345 178.882 176.600 -0.104 0.000 0.991 289 E CA 1.664 58.025 56.400 -0.065 0.000 0.799 289 E CB -0.356 29.320 29.700 -0.040 0.000 0.748 289 E HN 0.518 nan 8.360 nan 0.000 0.449 290 C N 1.087 120.324 119.300 -0.106 0.000 2.413 290 C HA -0.166 4.294 4.460 0.001 0.000 0.276 290 C C 3.001 177.854 174.990 -0.228 0.000 1.248 290 C CA 0.914 59.855 59.018 -0.129 0.000 1.742 290 C CB -1.113 26.565 27.740 -0.103 0.000 2.017 290 C HN 0.560 nan 8.230 nan 0.000 0.481 291 A N -0.197 122.437 122.820 -0.311 0.000 1.883 291 A HA -0.241 4.080 4.320 0.001 0.000 0.217 291 A C 2.158 179.182 177.584 -0.932 0.000 1.186 291 A CA 1.805 53.462 52.037 -0.634 0.000 0.624 291 A CB -0.590 18.077 19.000 -0.554 0.000 0.822 291 A HN 0.644 nan 8.150 nan 0.000 0.444 292 Q N -0.241 119.257 119.800 -0.503 0.000 2.061 292 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 292 Q C 2.174 178.076 176.000 -0.164 0.000 0.984 292 Q CA 1.700 57.347 55.803 -0.260 0.000 0.846 292 Q CB -0.571 28.118 28.738 -0.082 0.000 0.902 292 Q HN 0.792 nan 8.270 nan 0.000 0.421 293 I N 0.475 120.960 120.570 -0.142 0.000 2.208 293 I HA -0.295 3.876 4.170 0.001 0.000 0.245 293 I C 2.335 178.408 176.117 -0.073 0.000 1.097 293 I CA 0.693 61.948 61.300 -0.076 0.000 1.363 293 I CB -0.363 37.602 38.000 -0.058 0.000 1.051 293 I HN 0.144 nan 8.210 nan 0.000 0.413 294 L N 0.431 121.560 121.223 -0.157 0.000 1.994 294 L HA -0.240 4.100 4.340 0.001 0.000 0.208 294 L C 2.475 179.359 176.870 0.025 0.000 1.071 294 L CA 1.915 56.688 54.840 -0.112 0.000 0.745 294 L CB -0.891 41.044 42.059 -0.206 0.000 0.892 294 L HN 0.201 nan 8.230 nan 0.000 0.431 295 Y N -0.067 120.220 120.300 -0.021 0.000 2.114 295 Y HA -0.328 4.223 4.550 0.001 0.000 0.282 295 Y C 2.571 178.472 175.900 0.001 0.000 1.165 295 Y CA 1.267 59.361 58.100 -0.010 0.000 1.148 295 Y CB -0.412 38.045 38.460 -0.006 0.000 0.972 295 Y HN 0.339 nan 8.280 nan 0.000 0.504 296 E N -0.042 120.247 120.200 0.150 0.000 2.058 296 E HA -0.181 4.170 4.350 0.001 0.000 0.194 296 E C 2.506 179.151 176.600 0.075 0.000 0.997 296 E CA 0.988 57.444 56.400 0.092 0.000 0.801 296 E CB -0.428 29.306 29.700 0.057 0.000 0.746 296 E HN 0.542 nan 8.360 nan 0.000 0.450 297 G N 0.820 109.656 108.800 0.060 0.000 2.408 297 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 297 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 297 G C 1.554 176.494 174.900 0.067 0.000 1.150 297 G CA 0.327 45.459 45.100 0.052 0.000 0.776 297 G HN 0.066 nan 8.290 nan 0.000 0.542 298 L N 0.750 122.014 121.223 0.068 0.000 2.027 298 L HA 0.025 4.366 4.340 0.001 0.000 0.206 298 L C 3.208 180.140 176.870 0.103 0.000 1.074 298 L CA 1.001 55.882 54.840 0.068 0.000 0.745 298 L CB -0.837 41.254 42.059 0.055 0.000 0.898 298 L HN 0.310 nan 8.230 nan 0.000 0.433 299 G N 0.377 109.235 108.800 0.096 0.000 2.529 299 G HA2 -0.307 3.654 3.960 0.001 0.000 0.219 299 G HA3 -0.307 3.654 3.960 0.001 0.000 0.219 299 G C 1.638 176.601 174.900 0.104 0.000 1.177 299 G CA 0.899 46.053 45.100 0.089 0.000 0.773 299 G HN 0.321 nan 8.290 nan 0.000 0.573 300 K N -0.415 120.046 120.400 0.102 0.000 2.280 300 K HA 0.087 4.408 4.320 0.001 0.000 0.202 300 K C 2.417 179.122 176.600 0.175 0.000 1.047 300 K CA 0.901 57.254 56.287 0.110 0.000 0.942 300 K CB -0.138 32.411 32.500 0.081 0.000 0.739 300 K HN 0.340 nan 8.250 nan 0.000 0.457 301 M N -0.773 118.963 119.600 0.228 0.000 2.556 301 M HA 0.069 4.550 4.480 0.001 0.000 0.245 301 M C 0.706 177.242 176.300 0.393 0.000 1.128 301 M CA 0.518 56.073 55.300 0.425 0.000 1.069 301 M CB 0.735 33.601 32.600 0.443 0.000 1.469 301 M HN 0.387 nan 8.290 nan 0.000 0.494 302 G N 1.883 110.827 108.800 0.240 0.000 2.137 302 G HA2 -0.224 3.736 3.960 0.001 0.000 0.237 302 G HA3 -0.224 3.736 3.960 0.001 0.000 0.237 302 G C -0.197 174.825 174.900 0.203 0.000 1.002 302 G CA -0.254 44.957 45.100 0.185 0.000 0.702 302 G HN 0.382 nan 8.290 nan 0.000 0.515 303 L N 0.558 121.896 121.223 0.192 0.000 2.325 303 L HA 0.517 4.857 4.340 0.001 0.000 0.279 303 L C 0.081 177.020 176.870 0.116 0.000 1.054 303 L CA -0.987 53.956 54.840 0.171 0.000 0.804 303 L CB 1.026 43.180 42.059 0.158 0.000 1.200 303 L HN 0.043 nan 8.230 nan 0.000 0.436 304 D N 2.515 122.983 120.400 0.113 0.000 2.229 304 D HA 0.505 5.146 4.640 0.001 0.000 0.249 304 D C -0.421 175.926 176.300 0.078 0.000 1.027 304 D CA -0.193 53.850 54.000 0.072 0.000 0.923 304 D CB 2.569 43.402 40.800 0.054 0.000 1.174 304 D HN 0.226 nan 8.370 nan 0.000 0.443 305 I N 1.749 122.340 120.570 0.035 0.000 2.378 305 I HA 0.090 4.260 4.170 0.001 0.000 0.291 305 I C 1.150 177.306 176.117 0.065 0.000 0.992 305 I CA -0.774 60.555 61.300 0.047 0.000 1.154 305 I CB 1.708 39.682 38.000 -0.044 0.000 1.315 305 I HN 0.363 nan 8.210 nan 0.000 0.448 306 F N 6.480 126.423 119.950 -0.011 0.000 2.087 306 F HA -0.143 4.385 4.527 0.001 0.000 0.299 306 F C 1.048 176.834 175.800 -0.023 0.000 1.100 306 F CA 1.497 59.488 58.000 -0.015 0.000 1.226 306 F CB 0.283 39.278 39.000 -0.009 0.000 0.983 306 F HN 0.120 nan 8.300 nan 0.000 0.479 307 V N 2.186 122.169 119.914 0.115 0.000 2.353 307 V HA 0.051 4.172 4.120 0.001 0.000 0.264 307 V C 0.952 177.007 176.094 -0.065 0.000 1.049 307 V CA -0.158 62.148 62.300 0.009 0.000 0.896 307 V CB 0.967 32.858 31.823 0.113 0.000 1.025 307 V HN 0.234 nan 8.190 nan 0.000 0.475 308 K N 3.354 123.691 120.400 -0.106 0.000 2.044 308 K HA -0.041 4.279 4.320 0.001 0.000 0.204 308 K C 0.975 177.506 176.600 -0.114 0.000 1.049 308 K CA 0.790 57.010 56.287 -0.111 0.000 0.945 308 K CB 0.125 32.558 32.500 -0.112 0.000 0.724 308 K HN 0.690 nan 8.250 nan 0.000 0.440 309 D N 0.406 120.750 120.400 -0.092 0.000 2.339 309 D HA 0.055 4.696 4.640 0.001 0.000 0.256 309 D C -1.961 174.232 176.300 -0.178 0.000 1.214 309 D CA -2.278 51.632 54.000 -0.150 0.000 0.877 309 D CB 1.504 42.182 40.800 -0.203 0.000 1.111 309 D HN -0.029 nan 8.370 nan 0.000 0.478 310 P HA -0.119 nan 4.420 nan 0.000 0.219 310 P C 1.257 178.488 177.300 -0.115 0.000 1.146 310 P CA 0.824 63.825 63.100 -0.164 0.000 0.808 310 P CB 0.189 31.814 31.700 -0.125 0.000 0.779 311 R N -1.096 119.283 120.500 -0.203 0.000 2.193 311 R HA -0.137 4.203 4.340 0.001 0.000 0.229 311 R C 1.408 177.635 176.300 -0.121 0.000 1.110 311 R CA 1.357 57.330 56.100 -0.212 0.000 0.988 311 R CB -0.387 29.688 30.300 -0.376 0.000 0.871 311 R HN 0.385 nan 8.270 nan 0.000 0.458 312 H N -1.510 117.549 119.070 -0.018 0.000 2.652 312 H HA 0.227 4.784 4.556 0.001 0.000 0.274 312 H C -0.147 175.183 175.328 0.003 0.000 1.021 312 H CA -0.565 55.476 56.048 -0.012 0.000 1.187 312 H CB 0.611 30.356 29.762 -0.029 0.000 1.505 312 H HN -0.085 nan 8.280 nan 0.000 0.530 313 R N 1.540 122.102 120.500 0.103 0.000 2.390 313 R HA 0.150 4.490 4.340 0.001 0.000 0.291 313 R C -0.760 175.601 176.300 0.101 0.000 1.070 313 R CA -0.727 55.428 56.100 0.092 0.000 1.014 313 R CB 1.239 31.573 30.300 0.057 0.000 1.007 313 R HN 0.028 nan 8.270 nan 0.000 0.466 314 L N 6.336 127.610 121.223 0.085 0.000 2.315 314 L HA 0.238 4.579 4.340 0.001 0.000 0.283 314 L C -1.932 174.987 176.870 0.082 0.000 1.089 314 L CA -1.864 53.006 54.840 0.049 0.000 0.833 314 L CB 1.159 43.227 42.059 0.015 0.000 1.170 314 L HN 0.468 nan 8.230 nan 0.000 0.442 315 P HA -0.149 nan 4.420 nan 0.000 0.218 315 P C 1.262 178.560 177.300 -0.004 0.000 1.148 315 P CA 1.761 64.887 63.100 0.043 0.000 0.822 315 P CB -0.061 31.641 31.700 0.003 0.000 0.784 316 T N -4.377 110.170 114.554 -0.011 0.000 3.043 316 T HA 0.078 4.429 4.350 0.001 0.000 0.263 316 T C 0.625 175.313 174.700 -0.020 0.000 1.094 316 T CA 0.331 62.413 62.100 -0.030 0.000 1.127 316 T CB -0.562 68.284 68.868 -0.038 0.000 0.905 316 T HN -0.156 nan 8.240 nan 0.000 0.490 317 V N 1.660 121.580 119.914 0.011 0.000 2.525 317 V HA 0.528 4.648 4.120 0.001 0.000 0.299 317 V C -0.609 175.520 176.094 0.058 0.000 1.034 317 V CA -0.817 61.498 62.300 0.026 0.000 0.863 317 V CB 1.795 33.643 31.823 0.042 0.000 0.999 317 V HN 0.292 nan 8.190 nan 0.000 0.423 318 T N 3.068 117.653 114.554 0.052 0.000 2.824 318 T HA 0.594 4.945 4.350 0.001 0.000 0.282 318 T C 0.359 175.105 174.700 0.076 0.000 0.993 318 T CA -0.450 61.708 62.100 0.096 0.000 0.967 318 T CB 1.764 70.717 68.868 0.141 0.000 0.960 318 T HN 0.940 nan 8.240 nan 0.000 0.441 319 G N 2.544 111.404 108.800 0.101 0.000 2.338 319 G HA2 0.558 4.518 3.960 0.001 0.000 0.295 319 G HA3 0.558 4.518 3.960 0.001 0.000 0.295 319 G C -0.241 174.753 174.900 0.157 0.000 1.132 319 G CA -0.562 44.599 45.100 0.102 0.000 0.922 319 G HN 0.772 nan 8.290 nan 0.000 0.427 320 I N 4.027 124.712 120.570 0.192 0.000 2.291 320 I HA 0.129 4.300 4.170 0.001 0.000 0.290 320 I C 0.252 176.572 176.117 0.339 0.000 1.050 320 I CA -0.778 60.676 61.300 0.257 0.000 1.245 320 I CB 1.219 39.362 38.000 0.238 0.000 1.405 320 I HN 0.151 nan 8.210 nan 0.000 0.478 321 M N 6.598 126.337 119.600 0.232 0.000 2.269 321 M HA 0.152 4.633 4.480 0.001 0.000 0.350 321 M C 0.138 176.537 176.300 0.165 0.000 1.429 321 M CA 0.042 55.434 55.300 0.153 0.000 1.063 321 M CB -0.243 32.431 32.600 0.124 0.000 1.841 321 M HN 0.339 nan 8.290 nan 0.000 0.455 322 I N 5.738 126.255 120.570 -0.089 0.000 2.668 322 I HA 0.068 4.238 4.170 0.001 0.000 0.285 322 I C -1.841 174.285 176.117 0.015 0.000 1.168 322 I CA -1.423 59.763 61.300 -0.191 0.000 1.424 322 I CB -0.515 37.256 38.000 -0.381 0.000 1.377 322 I HN 0.331 nan 8.210 nan 0.000 0.560 323 P HA 0.205 nan 4.420 nan 0.000 0.272 323 P C 0.702 178.041 177.300 0.065 0.000 1.230 323 P CA -0.509 62.659 63.100 0.112 0.000 0.788 323 P CB 0.891 32.714 31.700 0.205 0.000 0.949 324 K N 1.171 121.614 120.400 0.072 0.000 2.015 324 K HA -0.184 4.136 4.320 0.001 0.000 0.220 324 K C 2.028 178.663 176.600 0.058 0.000 1.055 324 K CA 2.320 58.638 56.287 0.051 0.000 0.951 324 K CB -1.090 31.438 32.500 0.047 0.000 0.725 324 K HN 0.685 nan 8.250 nan 0.000 0.449 325 G N 0.180 109.030 108.800 0.083 0.000 2.776 325 G HA2 0.031 3.991 3.960 0.001 0.000 0.209 325 G HA3 0.031 3.991 3.960 0.001 0.000 0.209 325 G C 0.024 175.011 174.900 0.144 0.000 1.145 325 G CA -0.047 45.118 45.100 0.108 0.000 0.791 325 G HN 0.033 nan 8.290 nan 0.000 0.530 326 V N 0.929 120.878 119.914 0.058 0.000 2.439 326 V HA 0.229 4.350 4.120 0.001 0.000 0.282 326 V C -0.605 175.541 176.094 0.087 0.000 1.039 326 V CA -1.092 61.164 62.300 -0.073 0.000 0.913 326 V CB 1.834 33.506 31.823 -0.252 0.000 0.983 326 V HN 0.126 nan 8.190 nan 0.000 0.460 327 D N 5.021 125.612 120.400 0.317 0.000 2.380 327 D HA 0.084 4.725 4.640 0.001 0.000 0.230 327 D C 1.077 177.506 176.300 0.215 0.000 1.154 327 D CA -0.673 53.457 54.000 0.217 0.000 0.859 327 D CB 0.609 41.535 40.800 0.209 0.000 1.045 327 D HN 0.679 nan 8.370 nan 0.000 0.495 328 W N 3.396 124.729 121.300 0.055 0.000 2.358 328 W HA -0.161 4.500 4.660 0.001 0.000 0.303 328 W C 1.073 177.810 176.519 0.363 0.000 1.208 328 W CA 0.015 57.386 57.345 0.044 0.000 1.274 328 W CB -1.067 28.038 29.460 -0.592 0.000 1.138 328 W HN 0.485 nan 8.180 nan 0.000 0.515 329 W N 2.565 123.333 121.300 -0.887 0.000 2.467 329 W HA -0.033 4.627 4.660 0.001 0.000 0.275 329 W C 2.538 178.922 176.519 -0.226 0.000 1.239 329 W CA 2.139 58.961 57.345 -0.873 0.000 1.266 329 W CB -0.161 28.570 29.460 -1.215 0.000 1.112 329 W HN -0.238 nan 8.180 nan 0.000 0.576 330 K N -0.414 120.015 120.400 0.048 0.000 2.026 330 K HA -0.171 4.149 4.320 0.001 0.000 0.208 330 K C 1.758 178.365 176.600 0.012 0.000 1.048 330 K CA 1.868 58.181 56.287 0.044 0.000 0.929 330 K CB -0.776 31.797 32.500 0.123 0.000 0.713 330 K HN 0.031 nan 8.250 nan 0.000 0.439 331 V N 1.206 121.195 119.914 0.125 0.000 2.255 331 V HA -0.272 3.848 4.120 0.001 0.000 0.247 331 V C 2.527 178.605 176.094 -0.027 0.000 1.051 331 V CA 2.296 64.607 62.300 0.019 0.000 1.018 331 V CB -0.628 31.200 31.823 0.008 0.000 0.641 331 V HN 0.449 nan 8.190 nan 0.000 0.445 332 S N -1.036 114.699 115.700 0.057 0.000 2.402 332 S HA -0.216 4.254 4.470 0.001 0.000 0.229 332 S C 1.974 176.462 174.600 -0.186 0.000 1.021 332 S CA 1.186 59.409 58.200 0.037 0.000 0.974 332 S CB -0.225 63.226 63.200 0.418 0.000 0.800 332 S HN 0.561 nan 8.310 nan 0.000 0.484 333 Q N -0.082 119.440 119.800 -0.464 0.000 2.123 333 Q HA 0.022 4.363 4.340 0.001 0.000 0.199 333 Q C 1.760 177.623 176.000 -0.227 0.000 0.966 333 Q CA 1.318 56.822 55.803 -0.499 0.000 0.845 333 Q CB -0.876 27.341 28.738 -0.870 0.000 0.907 333 Q HN 0.811 nan 8.270 nan 0.000 0.439 334 Y N 1.406 121.559 120.300 -0.245 0.000 2.128 334 Y HA -0.292 4.259 4.550 0.002 0.000 0.284 334 Y C 2.244 178.064 175.900 -0.133 0.000 1.154 334 Y CA 1.876 59.871 58.100 -0.175 0.000 1.149 334 Y CB -0.298 38.080 38.460 -0.137 0.000 0.976 334 Y HN 0.136 nan 8.280 nan 0.000 0.505 335 A N -0.066 122.820 122.820 0.110 0.000 1.892 335 A HA -0.312 4.009 4.320 0.001 0.000 0.218 335 A C 2.253 179.884 177.584 0.079 0.000 1.188 335 A CA 2.363 54.499 52.037 0.165 0.000 0.631 335 A CB -0.936 18.090 19.000 0.044 0.000 0.822 335 A HN 0.612 nan 8.150 nan 0.000 0.447 336 M N 0.157 119.747 119.600 -0.016 0.000 2.132 336 M HA -0.058 4.422 4.480 0.001 0.000 0.263 336 M C 1.394 177.635 176.300 -0.098 0.000 1.065 336 M CA 1.804 57.092 55.300 -0.020 0.000 1.122 336 M CB -0.645 31.939 32.600 -0.028 0.000 1.365 336 M HN 0.388 nan 8.290 nan 0.000 0.411 337 N N 0.332 118.908 118.700 -0.206 0.000 2.244 337 N HA -0.068 4.673 4.740 0.001 0.000 0.183 337 N C 1.055 176.338 175.510 -0.379 0.000 1.016 337 N CA 1.190 54.081 53.050 -0.265 0.000 0.866 337 N CB -0.411 37.898 38.487 -0.297 0.000 0.980 337 N HN 0.559 nan 8.380 nan 0.000 0.430 338 N N -0.920 117.425 118.700 -0.591 0.000 2.348 338 N HA 0.123 4.864 4.740 0.001 0.000 0.183 338 N C 0.292 175.289 175.510 -0.856 0.000 1.094 338 N CA 0.330 52.837 53.050 -0.905 0.000 0.885 338 N CB 0.401 37.975 38.487 -1.523 0.000 1.065 338 N HN 0.212 nan 8.380 nan 0.000 0.472 339 F N 0.040 119.975 119.950 -0.025 0.000 2.798 339 F HA 0.276 4.803 4.527 0.001 0.000 0.328 339 F C 0.760 176.661 175.800 0.170 0.000 1.098 339 F CA -0.281 57.808 58.000 0.148 0.000 1.172 339 F CB 0.471 39.561 39.000 0.149 0.000 1.072 339 F HN -0.307 nan 8.300 nan 0.000 0.555 340 S N 1.587 117.391 115.700 0.172 0.000 3.533 340 S HA -0.225 4.245 4.470 0.001 0.000 0.347 340 S C -0.170 174.550 174.600 0.199 0.000 1.101 340 S CA 0.196 58.477 58.200 0.136 0.000 1.009 340 S CB -1.551 61.714 63.200 0.108 0.000 0.916 340 S HN 0.299 nan 8.310 nan 0.000 0.496 341 L N 1.841 123.211 121.223 0.245 0.000 2.289 341 L HA 0.644 4.985 4.340 0.001 0.000 0.285 341 L C 0.063 177.044 176.870 0.186 0.000 1.049 341 L CA -0.363 54.628 54.840 0.252 0.000 0.804 341 L CB 1.247 43.442 42.059 0.227 0.000 1.195 341 L HN 0.181 nan 8.230 nan 0.000 0.428 342 E N 3.991 124.323 120.200 0.220 0.000 2.052 342 E HA 0.325 4.675 4.350 0.001 0.000 0.283 342 E C -1.464 175.314 176.600 0.296 0.000 1.071 342 E CA -0.206 56.327 56.400 0.223 0.000 0.851 342 E CB 0.605 30.428 29.700 0.205 0.000 1.066 342 E HN 0.404 nan 8.360 nan 0.000 0.396 343 V N 5.792 125.867 119.914 0.268 0.000 2.275 343 V HA 0.204 4.325 4.120 0.001 0.000 0.272 343 V C 0.008 176.355 176.094 0.421 0.000 1.028 343 V CA -0.860 61.644 62.300 0.340 0.000 0.810 343 V CB 0.661 32.598 31.823 0.189 0.000 1.043 343 V HN 0.667 nan 8.190 nan 0.000 0.453 344 Q N 3.141 123.170 119.800 0.381 0.000 2.340 344 Q HA 0.571 4.911 4.340 0.001 0.000 0.249 344 Q C 0.650 176.830 176.000 0.299 0.000 0.957 344 Q CA 0.609 56.608 55.803 0.327 0.000 0.882 344 Q CB 1.490 30.363 28.738 0.225 0.000 1.235 344 Q HN 0.762 nan 8.270 nan 0.000 0.439 345 G N 0.924 109.760 108.800 0.059 0.000 2.508 345 G HA2 0.517 4.478 3.960 0.001 0.000 0.278 345 G HA3 0.517 4.478 3.960 0.001 0.000 0.278 345 G C -0.184 174.490 174.900 -0.377 0.000 1.389 345 G CA -0.406 44.328 45.100 -0.610 0.000 1.050 345 G HN 0.764 nan 8.290 nan 0.000 0.522 346 G N -1.819 106.648 108.800 -0.555 0.000 2.522 346 G HA2 0.551 4.511 3.960 0.001 0.000 0.304 346 G HA3 0.551 4.511 3.960 0.001 0.000 0.304 346 G C -1.134 173.721 174.900 -0.075 0.000 1.210 346 G CA -0.565 44.354 45.100 -0.301 0.000 0.960 346 G HN 0.599 nan 8.290 nan 0.000 0.497 347 L N -0.282 120.908 121.223 -0.055 0.000 2.505 347 L HA 0.517 4.858 4.340 0.001 0.000 0.259 347 L C 1.009 177.812 176.870 -0.112 0.000 0.952 347 L CA 0.430 55.251 54.840 -0.030 0.000 0.840 347 L CB 1.510 43.529 42.059 -0.068 0.000 1.358 347 L HN 1.209 nan 8.230 nan 0.000 0.409 348 G N 4.933 113.653 108.800 -0.133 0.000 2.651 348 G HA2 -0.316 3.644 3.960 0.001 0.000 0.315 348 G HA3 -0.316 3.644 3.960 0.001 0.000 0.315 348 G C -1.764 173.080 174.900 -0.093 0.000 1.258 348 G CA 0.436 45.439 45.100 -0.162 0.000 1.002 348 G HN 0.518 nan 8.290 nan 0.000 0.551 349 P HA -0.096 nan 4.420 nan 0.000 0.218 349 P C 1.889 179.076 177.300 -0.188 0.000 1.150 349 P CA 3.202 66.245 63.100 -0.096 0.000 0.841 349 P CB -0.363 31.259 31.700 -0.130 0.000 0.784 350 T N -6.322 108.035 114.554 -0.329 0.000 3.069 350 T HA 0.128 4.479 4.350 0.001 0.000 0.252 350 T C 0.315 174.886 174.700 -0.215 0.000 1.053 350 T CA -0.540 61.332 62.100 -0.381 0.000 0.964 350 T CB -0.993 67.567 68.868 -0.513 0.000 1.005 350 T HN -0.140 nan 8.240 nan 0.000 0.532 351 F N 3.330 123.139 119.950 -0.236 0.000 2.590 351 F HA 0.397 4.925 4.527 0.001 0.000 0.389 351 F C 1.534 177.227 175.800 -0.177 0.000 1.049 351 F CA 0.706 58.583 58.000 -0.205 0.000 1.199 351 F CB -0.318 38.601 39.000 -0.134 0.000 1.058 351 F HN 0.416 nan 8.300 nan 0.000 0.556 352 G N 4.748 112.943 108.800 -1.008 0.000 2.196 352 G HA2 -0.399 3.562 3.960 0.001 0.000 0.268 352 G HA3 -0.399 3.562 3.960 0.001 0.000 0.268 352 G C 1.175 175.836 174.900 -0.398 0.000 0.975 352 G CA 0.872 45.550 45.100 -0.702 0.000 0.648 352 G HN 0.682 nan 8.290 nan 0.000 0.538 353 K N -0.379 119.815 120.400 -0.344 0.000 2.365 353 K HA 0.593 4.914 4.320 0.001 0.000 0.195 353 K C 0.893 177.353 176.600 -0.233 0.000 1.079 353 K CA 0.889 57.060 56.287 -0.193 0.000 0.979 353 K CB 0.845 33.327 32.500 -0.030 0.000 0.929 353 K HN 0.732 nan 8.250 nan 0.000 0.523 354 A N 0.457 123.066 122.820 -0.352 0.000 2.549 354 A HA 0.468 4.789 4.320 0.001 0.000 0.297 354 A C -1.433 175.924 177.584 -0.377 0.000 1.061 354 A CA -0.849 51.031 52.037 -0.263 0.000 0.690 354 A CB 0.730 19.686 19.000 -0.075 0.000 1.287 354 A HN 0.094 nan 8.150 nan 0.000 0.402 355 W N 0.670 121.918 121.300 -0.087 0.000 2.086 355 W HA 0.514 5.174 4.660 0.001 0.000 0.355 355 W C 0.249 176.741 176.519 -0.045 0.000 1.313 355 W CA -0.186 57.129 57.345 -0.050 0.000 1.358 355 W CB 0.690 30.246 29.460 0.159 0.000 1.166 355 W HN 0.620 nan 8.180 nan 0.000 0.630 356 R N 0.785 121.427 120.500 0.237 0.000 2.483 356 R HA 0.401 4.742 4.340 0.001 0.000 0.303 356 R C -1.089 175.274 176.300 0.105 0.000 0.987 356 R CA -0.689 55.483 56.100 0.119 0.000 0.881 356 R CB 1.897 32.231 30.300 0.056 0.000 1.177 356 R HN 0.077 nan 8.270 nan 0.000 0.451 357 V N 1.919 121.838 119.914 0.009 0.000 2.407 357 V HA 0.529 4.650 4.120 0.001 0.000 0.278 357 V C 0.738 176.760 176.094 -0.121 0.000 1.037 357 V CA -0.811 61.393 62.300 -0.160 0.000 0.900 357 V CB 1.545 33.122 31.823 -0.411 0.000 0.983 357 V HN 0.896 nan 8.190 nan 0.000 0.459 358 G N 3.968 112.702 108.800 -0.110 0.000 2.356 358 G HA2 0.686 4.647 3.960 0.001 0.000 0.322 358 G HA3 0.686 4.647 3.960 0.001 0.000 0.322 358 G C -0.678 174.157 174.900 -0.108 0.000 1.125 358 G CA -0.596 44.462 45.100 -0.069 0.000 0.885 358 G HN 0.689 nan 8.290 nan 0.000 0.467 359 I N 2.536 123.054 120.570 -0.088 0.000 2.412 359 I HA 0.370 4.541 4.170 0.001 0.000 0.279 359 I C -0.059 176.027 176.117 -0.053 0.000 1.063 359 I CA 0.133 61.383 61.300 -0.083 0.000 1.193 359 I CB 0.351 38.290 38.000 -0.102 0.000 1.370 359 I HN 0.199 nan 8.210 nan 0.000 0.479 360 M N 2.635 122.214 119.600 -0.036 0.000 2.569 360 M HA 0.548 5.029 4.480 0.001 0.000 0.279 360 M C 0.681 176.974 176.300 -0.013 0.000 1.253 360 M CA -0.501 54.784 55.300 -0.026 0.000 0.867 360 M CB 2.256 34.844 32.600 -0.020 0.000 1.727 360 M HN 0.596 nan 8.290 nan 0.000 0.467 361 G N 1.122 109.914 108.800 -0.014 0.000 2.634 361 G HA2 -0.245 3.716 3.960 0.001 0.000 0.309 361 G HA3 -0.245 3.716 3.960 0.001 0.000 0.309 361 G C 0.439 175.338 174.900 -0.001 0.000 1.265 361 G CA 0.556 45.654 45.100 -0.004 0.000 0.998 361 G HN 0.766 nan 8.290 nan 0.000 0.551 362 E N -0.372 119.833 120.200 0.008 0.000 2.482 362 E HA 0.020 4.371 4.350 0.001 0.000 0.196 362 E C 1.907 178.513 176.600 0.010 0.000 1.047 362 E CA 0.980 57.385 56.400 0.008 0.000 0.869 362 E CB -0.201 29.506 29.700 0.011 0.000 0.836 362 E HN 0.435 nan 8.360 nan 0.000 0.520 363 C N 1.203 120.511 119.300 0.014 0.000 2.589 363 C HA 0.215 4.675 4.460 0.001 0.000 0.307 363 C C 1.127 176.118 174.990 0.000 0.000 1.328 363 C CA -0.295 58.735 59.018 0.020 0.000 1.742 363 C CB -1.126 26.640 27.740 0.044 0.000 2.037 363 C HN 0.057 nan 8.230 nan 0.000 0.592 364 S N 1.752 117.446 115.700 -0.011 0.000 3.149 364 S HA 0.149 4.619 4.470 0.001 0.000 0.228 364 S C 0.627 175.215 174.600 -0.020 0.000 1.393 364 S CA -0.027 58.158 58.200 -0.025 0.000 1.224 364 S CB -0.427 62.756 63.200 -0.028 0.000 1.112 364 S HN 0.826 nan 8.310 nan 0.000 0.502 365 T N -3.170 111.377 114.554 -0.011 0.000 2.907 365 T HA 0.486 4.836 4.350 0.001 0.000 0.292 365 T C 1.244 175.942 174.700 -0.003 0.000 1.043 365 T CA -0.794 61.301 62.100 -0.008 0.000 1.003 365 T CB 1.253 70.119 68.868 -0.002 0.000 1.084 365 T HN -0.113 nan 8.240 nan 0.000 0.483 366 V N 2.023 121.933 119.914 -0.007 0.000 2.282 366 V HA -0.240 3.881 4.120 0.001 0.000 0.249 366 V C 2.829 178.934 176.094 0.019 0.000 1.057 366 V CA 2.217 64.516 62.300 -0.003 0.000 1.032 366 V CB -1.030 30.790 31.823 -0.007 0.000 0.645 366 V HN 0.917 nan 8.190 nan 0.000 0.447 367 Q N -0.608 119.205 119.800 0.021 0.000 2.124 367 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 367 Q C 2.363 178.416 176.000 0.088 0.000 0.977 367 Q CA 1.218 57.044 55.803 0.039 0.000 0.850 367 Q CB -0.259 28.486 28.738 0.012 0.000 0.901 367 Q HN 0.393 nan 8.270 nan 0.000 0.429 368 K N 0.253 120.700 120.400 0.078 0.000 2.057 368 K HA -0.066 4.254 4.320 0.001 0.000 0.206 368 K C 1.945 178.656 176.600 0.185 0.000 1.050 368 K CA 0.876 57.243 56.287 0.133 0.000 0.935 368 K CB -0.261 32.287 32.500 0.081 0.000 0.715 368 K HN 0.165 nan 8.250 nan 0.000 0.439 369 I N 2.057 122.685 120.570 0.097 0.000 2.226 369 I HA -0.257 3.914 4.170 0.001 0.000 0.245 369 I C 2.392 178.584 176.117 0.125 0.000 1.100 369 I CA 1.358 62.703 61.300 0.076 0.000 1.374 369 I CB -0.422 37.570 38.000 -0.012 0.000 1.057 369 I HN 0.160 nan 8.210 nan 0.000 0.413 370 Q N -0.888 118.978 119.800 0.109 0.000 2.124 370 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 370 Q C 2.369 178.455 176.000 0.145 0.000 0.977 370 Q CA 1.591 57.454 55.803 0.100 0.000 0.850 370 Q CB -0.584 28.196 28.738 0.071 0.000 0.901 370 Q HN 0.479 nan 8.270 nan 0.000 0.429 371 F N 0.482 120.464 119.950 0.052 0.000 2.146 371 F HA -0.242 4.285 4.527 0.001 0.000 0.298 371 F C 2.268 178.121 175.800 0.089 0.000 1.096 371 F CA 1.105 59.139 58.000 0.057 0.000 1.275 371 F CB -0.504 38.518 39.000 0.037 0.000 1.008 371 F HN 0.035 nan 8.300 nan 0.000 0.480 372 Y N 0.660 120.969 120.300 0.014 0.000 2.081 372 Y HA -0.299 4.251 4.550 0.001 0.000 0.280 372 Y C 2.206 178.020 175.900 -0.144 0.000 1.163 372 Y CA 2.242 60.294 58.100 -0.080 0.000 1.135 372 Y CB -0.615 37.845 38.460 -0.001 0.000 0.970 372 Y HN 0.086 nan 8.280 nan 0.000 0.498 373 L N -1.236 120.043 121.223 0.094 0.000 2.013 373 L HA -0.298 4.043 4.340 0.001 0.000 0.212 373 L C 2.371 179.173 176.870 -0.113 0.000 1.073 373 L CA 1.985 56.835 54.840 0.017 0.000 0.753 373 L CB -0.988 41.100 42.059 0.048 0.000 0.890 373 L HN 0.363 nan 8.230 nan 0.000 0.432 374 Y N 0.713 120.833 120.300 -0.300 0.000 2.070 374 Y HA -0.230 4.320 4.550 0.001 0.000 0.280 374 Y C 2.336 177.834 175.900 -0.670 0.000 1.148 374 Y CA 1.828 59.674 58.100 -0.424 0.000 1.125 374 Y CB -0.787 37.421 38.460 -0.420 0.000 0.975 374 Y HN 0.069 nan 8.280 nan 0.000 0.492 375 G N -0.789 107.382 108.800 -1.048 0.000 2.408 375 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 375 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 375 G C 1.671 176.054 174.900 -0.863 0.000 1.150 375 G CA 0.740 44.948 45.100 -1.486 0.000 0.776 375 G HN 0.523 nan 8.290 nan 0.000 0.542 376 F N 1.578 121.039 119.950 -0.816 0.000 2.069 376 F HA -0.071 4.457 4.527 0.001 0.000 0.298 376 F C 2.652 178.173 175.800 -0.465 0.000 1.113 376 F CA 2.256 59.866 58.000 -0.649 0.000 1.214 376 F CB -0.073 38.522 39.000 -0.675 0.000 0.978 376 F HN 0.164 nan 8.300 nan 0.000 0.474 377 K N 0.110 120.347 120.400 -0.273 0.000 2.002 377 K HA -0.197 4.123 4.320 0.001 0.000 0.209 377 K C 1.988 178.364 176.600 -0.373 0.000 1.048 377 K CA 1.779 57.905 56.287 -0.267 0.000 0.930 377 K CB -0.268 32.029 32.500 -0.338 0.000 0.714 377 K HN 0.112 nan 8.250 nan 0.000 0.438 378 E N 0.584 120.472 120.200 -0.520 0.000 2.160 378 E HA -0.141 4.210 4.350 0.001 0.000 0.195 378 E C 2.093 178.561 176.600 -0.221 0.000 0.991 378 E CA 1.275 57.448 56.400 -0.377 0.000 0.810 378 E CB -0.159 29.252 29.700 -0.482 0.000 0.742 378 E HN 0.316 nan 8.360 nan 0.000 0.466 379 S N 0.755 116.303 115.700 -0.254 0.000 2.395 379 S HA 0.033 4.504 4.470 0.001 0.000 0.225 379 S C 1.996 176.345 174.600 -0.418 0.000 1.027 379 S CA 0.151 58.200 58.200 -0.251 0.000 0.965 379 S CB -0.067 63.057 63.200 -0.127 0.000 0.812 379 S HN 0.189 nan 8.310 nan 0.000 0.482 380 L N 1.528 122.470 121.223 -0.470 0.000 2.046 380 L HA -0.130 4.210 4.340 0.001 0.000 0.208 380 L C 2.542 179.371 176.870 -0.068 0.000 1.077 380 L CA 1.500 56.142 54.840 -0.330 0.000 0.747 380 L CB -0.300 41.523 42.059 -0.393 0.000 0.896 380 L HN 0.295 nan 8.230 nan 0.000 0.432 381 K N -0.272 120.135 120.400 0.012 0.000 2.002 381 K HA -0.183 4.138 4.320 0.001 0.000 0.209 381 K C 1.884 178.452 176.600 -0.053 0.000 1.048 381 K CA 1.467 57.821 56.287 0.111 0.000 0.930 381 K CB -0.127 32.408 32.500 0.058 0.000 0.714 381 K HN 0.363 nan 8.250 nan 0.000 0.438 382 A N -0.299 122.367 122.820 -0.255 0.000 2.172 382 A HA -0.081 4.240 4.320 0.001 0.000 0.216 382 A C 1.915 179.283 177.584 -0.360 0.000 1.154 382 A CA 1.778 53.600 52.037 -0.359 0.000 0.701 382 A CB -0.269 18.322 19.000 -0.682 0.000 0.789 382 A HN 0.399 nan 8.150 nan 0.000 0.465 383 T N -1.804 112.570 114.554 -0.300 0.000 3.000 383 T HA 0.155 4.506 4.350 0.001 0.000 0.248 383 T C 0.156 174.702 174.700 -0.257 0.000 1.034 383 T CA 0.149 62.101 62.100 -0.246 0.000 1.060 383 T CB -0.029 68.731 68.868 -0.180 0.000 0.983 383 T HN 0.583 nan 8.240 nan 0.000 0.482 384 H N 0.875 119.891 119.070 -0.091 0.000 2.538 384 H HA 0.230 4.786 4.556 0.001 0.000 0.239 384 H C -2.350 172.990 175.328 0.019 0.000 1.401 384 H CA -1.305 54.732 56.048 -0.019 0.000 1.499 384 H CB 1.686 31.449 29.762 0.001 0.000 1.624 384 H HN 0.157 nan 8.280 nan 0.000 0.524 385 P HA -0.105 nan 4.420 nan 0.000 0.225 385 P C 0.815 178.162 177.300 0.079 0.000 1.148 385 P CA 1.045 64.185 63.100 0.068 0.000 0.779 385 P CB 0.429 32.141 31.700 0.021 0.000 0.780 386 D N -2.913 117.535 120.400 0.080 0.000 2.339 386 D HA -0.009 4.632 4.640 0.001 0.000 0.217 386 D C 0.375 176.685 176.300 0.016 0.000 1.050 386 D CA -0.088 53.938 54.000 0.044 0.000 0.856 386 D CB -0.405 40.416 40.800 0.035 0.000 0.922 386 D HN 0.209 nan 8.370 nan 0.000 0.518 387 Y N 1.409 121.670 120.300 -0.064 0.000 2.511 387 Y HA 0.148 4.699 4.550 0.001 0.000 0.332 387 Y C 0.013 175.719 175.900 -0.322 0.000 1.177 387 Y CA 0.092 58.063 58.100 -0.215 0.000 1.422 387 Y CB 0.328 38.598 38.460 -0.316 0.000 1.271 387 Y HN -0.225 nan 8.280 nan 0.000 0.550 388 I N 7.531 127.386 120.570 -1.192 0.000 2.362 388 I HA 0.244 4.415 4.170 0.001 0.000 0.289 388 I C -0.715 174.874 176.117 -0.881 0.000 0.994 388 I CA -0.306 60.553 61.300 -0.735 0.000 1.158 388 I CB 0.661 38.398 38.000 -0.438 0.000 1.315 388 I HN 0.450 nan 8.210 nan 0.000 0.451 389 F N 0.000 119.862 119.950 -0.147 0.000 2.286 389 F HA 0.000 4.528 4.527 0.001 0.000 0.279 389 F CA 0.000 58.013 58.000 0.022 0.000 1.383 389 F CB 0.000 39.065 39.000 0.108 0.000 1.145 389 F HN 0.000 nan 8.300 nan 0.000 0.574