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 3ael_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSKYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALELW 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.001 0.000 1.274 3 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 0.001 0.000 0.831 4 Q N 1.431 121.231 119.800 -0.001 0.000 2.361 4 Q HA 0.248 4.587 4.340 -0.001 0.000 0.276 4 Q C -0.086 175.919 176.000 0.007 0.000 1.022 4 Q CA 0.258 56.062 55.803 0.001 0.000 0.898 4 Q CB 0.506 29.243 28.738 -0.002 0.000 1.246 4 Q HN 0.702 nan 8.270 nan 0.000 0.410 5 D N 2.317 122.725 120.400 0.012 0.000 2.382 5 D HA -0.046 4.593 4.640 -0.001 0.000 0.240 5 D C 0.902 177.212 176.300 0.016 0.000 1.146 5 D CA -0.242 53.767 54.000 0.015 0.000 0.897 5 D CB 0.638 41.450 40.800 0.020 0.000 1.197 5 D HN 0.640 nan 8.370 nan 0.000 0.432 6 I N 2.372 122.946 120.570 0.007 0.000 2.335 6 I HA -0.242 3.927 4.170 -0.001 0.000 0.251 6 I C 2.156 178.275 176.117 0.004 0.000 1.129 6 I CA 2.008 63.306 61.300 -0.004 0.000 1.402 6 I CB -0.754 37.232 38.000 -0.025 0.000 1.069 6 I HN 0.741 nan 8.210 nan 0.000 0.424 7 T N -3.113 111.448 114.554 0.013 0.000 2.720 7 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 7 T C 1.868 176.601 174.700 0.054 0.000 1.037 7 T CA 2.134 64.248 62.100 0.024 0.000 1.144 7 T CB -1.347 67.539 68.868 0.030 0.000 0.864 7 T HN 0.353 nan 8.240 nan 0.000 0.444 8 T N 1.753 116.351 114.554 0.074 0.000 2.777 8 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 8 T C 2.279 177.081 174.700 0.170 0.000 1.040 8 T CA 1.750 63.936 62.100 0.144 0.000 1.141 8 T CB -1.002 67.916 68.868 0.084 0.000 0.868 8 T HN 0.507 nan 8.240 nan 0.000 0.444 9 T N 2.633 117.237 114.554 0.083 0.000 2.684 9 T HA -0.008 4.341 4.350 -0.001 0.000 0.267 9 T C 1.934 176.659 174.700 0.041 0.000 1.036 9 T CA 0.987 63.123 62.100 0.061 0.000 1.148 9 T CB -0.493 68.386 68.868 0.018 0.000 0.863 9 T HN 0.262 nan 8.240 nan 0.000 0.436 10 L N 0.147 121.378 121.223 0.015 0.000 2.201 10 L HA 0.055 4.394 4.340 -0.001 0.000 0.212 10 L C 2.187 179.034 176.870 -0.037 0.000 1.105 10 L CA 0.852 55.681 54.840 -0.018 0.000 0.775 10 L CB -0.409 41.635 42.059 -0.025 0.000 0.913 10 L HN 0.264 nan 8.230 nan 0.000 0.440 11 L N -1.363 119.839 121.223 -0.035 0.000 2.492 11 L HA -0.016 4.323 4.340 -0.001 0.000 0.223 11 L C 0.602 177.194 176.870 -0.463 0.000 1.132 11 L CA 0.335 55.065 54.840 -0.184 0.000 0.850 11 L CB -0.044 41.935 42.059 -0.133 0.000 0.966 11 L HN 0.306 nan 8.230 nan 0.000 0.454 12 H N 0.075 119.160 119.070 0.026 0.000 2.439 12 H HA 0.292 4.847 4.556 -0.001 0.000 0.230 12 H C -2.278 173.051 175.328 0.002 0.000 1.420 12 H CA -1.518 54.549 56.048 0.032 0.000 1.305 12 H CB 0.326 30.109 29.762 0.036 0.000 1.667 12 H HN 0.054 nan 8.280 nan 0.000 0.515 13 P HA 0.077 nan 4.420 nan 0.000 0.278 13 P C 0.299 177.591 177.300 -0.013 0.000 1.238 13 P CA -0.613 62.482 63.100 -0.008 0.000 0.794 13 P CB 1.670 33.341 31.700 -0.049 0.000 0.955 14 K N 0.974 121.359 120.400 -0.025 0.000 2.336 14 K HA 0.515 4.835 4.320 -0.001 0.000 0.262 14 K C 0.945 177.515 176.600 -0.051 0.000 0.992 14 K CA 0.472 56.739 56.287 -0.033 0.000 0.927 14 K CB -0.399 32.082 32.500 -0.032 0.000 0.956 14 K HN 0.966 nan 8.250 nan 0.000 0.495 15 G N 1.630 110.399 108.800 -0.051 0.000 2.348 15 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.606 15 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.606 15 G C -1.624 173.240 174.900 -0.059 0.000 1.466 15 G CA -0.980 44.098 45.100 -0.036 0.000 0.950 15 G HN 0.410 nan 8.290 nan 0.000 0.657 16 D N 0.382 120.775 120.400 -0.011 0.000 2.313 16 D HA 0.407 5.046 4.640 -0.001 0.000 0.247 16 D C 0.826 177.135 176.300 0.015 0.000 1.094 16 D CA 0.236 54.212 54.000 -0.040 0.000 0.925 16 D CB 0.546 41.350 40.800 0.006 0.000 1.188 16 D HN 0.483 nan 8.370 nan 0.000 0.430 17 H N -0.807 118.301 119.070 0.064 0.000 2.679 17 H HA 0.276 4.831 4.556 -0.002 0.000 0.369 17 H C -0.190 175.123 175.328 -0.025 0.000 1.178 17 H CA -0.435 55.639 56.048 0.043 0.000 1.419 17 H CB 0.855 30.622 29.762 0.009 0.000 1.458 17 H HN -0.044 nan 8.280 nan 0.000 0.605 18 V N 4.329 124.277 119.914 0.057 0.000 2.370 18 V HA -0.013 4.106 4.120 -0.001 0.000 0.283 18 V C 0.608 176.706 176.094 0.006 0.000 1.023 18 V CA -0.408 61.891 62.300 -0.001 0.000 0.857 18 V CB 1.033 32.799 31.823 -0.094 0.000 0.985 18 V HN 0.772 nan 8.190 nan 0.000 0.443 19 L N 6.176 127.422 121.223 0.039 0.000 3.781 19 L HA -0.285 4.054 4.340 -0.001 0.000 0.426 19 L C 1.099 178.086 176.870 0.194 0.000 1.197 19 L CA 0.831 55.735 54.840 0.107 0.000 0.907 19 L CB -1.360 40.733 42.059 0.056 0.000 1.812 19 L HN 1.137 nan 8.230 nan 0.000 0.956 20 H N -2.543 116.555 119.070 0.047 0.000 3.179 20 H HA -0.173 4.382 4.556 -0.002 0.000 0.250 20 H C 1.125 176.419 175.328 -0.057 0.000 1.142 20 H CA 1.163 57.226 56.048 0.025 0.000 1.165 20 H CB -1.100 28.671 29.762 0.015 0.000 1.253 20 H HN 0.509 nan 8.280 nan 0.000 0.325 21 S N -0.338 115.378 115.700 0.027 0.000 2.546 21 S HA -0.073 4.397 4.470 -0.001 0.000 0.290 21 S C 1.618 176.151 174.600 -0.111 0.000 1.290 21 S CA 0.300 58.484 58.200 -0.026 0.000 1.069 21 S CB 0.564 63.733 63.200 -0.051 0.000 0.846 21 S HN 0.573 nan 8.310 nan 0.000 0.495 22 H N 3.947 122.913 119.070 -0.173 0.000 2.299 22 H HA 0.090 4.645 4.556 -0.001 0.000 0.302 22 H C 0.968 176.280 175.328 -0.026 0.000 1.078 22 H CA 1.052 56.979 56.048 -0.201 0.000 1.323 22 H CB -0.245 29.455 29.762 -0.103 0.000 1.381 22 H HN 0.722 nan 8.280 nan 0.000 0.498 23 A N 0.513 123.260 122.820 -0.122 0.000 2.371 23 A HA 0.155 4.474 4.320 -0.001 0.000 0.257 23 A C -1.030 176.609 177.584 0.092 0.000 1.089 23 A CA -0.327 51.683 52.037 -0.045 0.000 0.794 23 A CB -0.206 18.832 19.000 0.063 0.000 1.029 23 A HN 0.531 nan 8.150 nan 0.000 0.488 24 Y N 3.039 123.400 120.300 0.102 0.000 2.465 24 Y HA 0.341 4.890 4.550 -0.002 0.000 0.331 24 Y C -1.843 174.170 175.900 0.188 0.000 1.102 24 Y CA -1.215 56.986 58.100 0.169 0.000 1.358 24 Y CB 0.358 38.920 38.460 0.171 0.000 1.213 24 Y HN 0.515 nan 8.280 nan 0.000 0.525 25 P HA 0.123 nan 4.420 nan 0.000 0.271 25 P C -0.924 176.391 177.300 0.025 0.000 1.233 25 P CA 0.010 63.014 63.100 -0.161 0.000 0.789 25 P CB 0.646 32.081 31.700 -0.441 0.000 0.951 26 I N 1.232 121.701 120.570 -0.168 0.000 2.297 26 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 26 I C -0.004 176.016 176.117 -0.161 0.000 1.033 26 I CA -0.317 60.933 61.300 -0.083 0.000 1.253 26 I CB -0.069 37.772 38.000 -0.264 0.000 1.396 26 I HN 0.206 nan 8.210 nan 0.000 0.476 27 F N 4.779 124.735 119.950 0.010 0.000 2.661 27 F HA 0.133 4.658 4.527 -0.002 0.000 0.356 27 F C 1.161 176.923 175.800 -0.063 0.000 1.244 27 F CA -0.345 57.643 58.000 -0.019 0.000 1.290 27 F CB 0.018 39.056 39.000 0.063 0.000 1.677 27 F HN 0.482 nan 8.300 nan 0.000 0.649 28 Q N 2.369 122.143 119.800 -0.043 0.000 2.815 28 Q HA 0.127 4.466 4.340 -0.001 0.000 0.235 28 Q C -0.266 175.677 176.000 -0.095 0.000 1.354 28 Q CA 0.193 55.957 55.803 -0.065 0.000 0.953 28 Q CB 0.032 28.709 28.738 -0.102 0.000 1.613 28 Q HN 0.406 nan 8.270 nan 0.000 0.572 29 T N -0.204 114.293 114.554 -0.095 0.000 2.900 29 T HA 0.439 4.789 4.350 -0.001 0.000 0.303 29 T C 0.647 175.226 174.700 -0.202 0.000 1.142 29 T CA 0.061 62.049 62.100 -0.186 0.000 1.007 29 T CB 1.215 69.880 68.868 -0.337 0.000 1.156 29 T HN 0.461 nan 8.240 nan 0.000 0.490 30 S N 2.136 117.712 115.700 -0.206 0.000 2.412 30 S HA 0.224 4.693 4.470 -0.001 0.000 0.223 30 S C 1.049 175.497 174.600 -0.253 0.000 1.048 30 S CA 0.311 58.358 58.200 -0.255 0.000 0.954 30 S CB -0.153 62.977 63.200 -0.117 0.000 0.840 30 S HN 0.678 nan 8.310 nan 0.000 0.503 31 T N 0.498 114.960 114.554 -0.154 0.000 2.949 31 T HA 0.708 5.057 4.350 -0.001 0.000 0.287 31 T C -1.788 172.688 174.700 -0.374 0.000 1.034 31 T CA -0.768 61.321 62.100 -0.018 0.000 1.018 31 T CB 0.809 69.759 68.868 0.137 0.000 1.135 31 T HN 0.200 nan 8.240 nan 0.000 0.532 32 F N 0.385 120.314 119.950 -0.034 0.000 2.577 32 F HA 0.548 5.074 4.527 -0.001 0.000 0.318 32 F C 0.206 175.872 175.800 -0.223 0.000 1.065 32 F CA -0.816 57.147 58.000 -0.062 0.000 0.929 32 F CB 1.303 40.314 39.000 0.018 0.000 1.237 32 F HN 0.516 nan 8.300 nan 0.000 0.468 33 C N 2.070 121.392 119.300 0.036 0.000 2.466 33 C HA 0.561 5.020 4.460 -0.001 0.000 0.379 33 C C -0.403 174.623 174.990 0.061 0.000 1.251 33 C CA -0.796 58.189 59.018 -0.055 0.000 2.263 33 C CB -0.288 27.469 27.740 0.029 0.000 2.511 33 C HN 0.396 nan 8.230 nan 0.000 0.573 34 F N 1.459 121.487 119.950 0.130 0.000 2.422 34 F HA 0.287 4.814 4.527 -0.001 0.000 0.333 34 F C 1.357 177.207 175.800 0.084 0.000 1.095 34 F CA -0.834 57.231 58.000 0.109 0.000 1.038 34 F CB 0.539 39.606 39.000 0.111 0.000 1.156 34 F HN 0.581 nan 8.300 nan 0.000 0.483 35 D N 0.298 120.862 120.400 0.275 0.000 2.219 35 D HA -0.037 4.602 4.640 -0.001 0.000 0.205 35 D C 0.591 176.971 176.300 0.134 0.000 0.970 35 D CA 1.157 55.253 54.000 0.161 0.000 0.851 35 D CB 0.237 41.106 40.800 0.114 0.000 0.943 35 D HN 0.437 nan 8.370 nan 0.000 0.488 36 S N -2.230 113.554 115.700 0.140 0.000 2.615 36 S HA 0.186 4.655 4.470 -0.001 0.000 0.268 36 S C 0.764 175.402 174.600 0.063 0.000 1.146 36 S CA -0.055 58.196 58.200 0.086 0.000 0.818 36 S CB 1.473 64.701 63.200 0.045 0.000 1.111 36 S HN -0.030 nan 8.310 nan 0.000 0.465 37 T N -0.637 113.942 114.554 0.041 0.000 2.821 37 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 37 T C 1.641 176.303 174.700 -0.063 0.000 1.046 37 T CA 2.067 64.172 62.100 0.008 0.000 1.139 37 T CB -0.563 68.317 68.868 0.021 0.000 0.871 37 T HN 0.576 nan 8.240 nan 0.000 0.454 38 Q N 0.820 120.594 119.800 -0.043 0.000 2.050 38 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 38 Q C 2.473 178.418 176.000 -0.092 0.000 0.980 38 Q CA 1.834 57.604 55.803 -0.055 0.000 0.840 38 Q CB -0.663 28.058 28.738 -0.028 0.000 0.898 38 Q HN 0.676 nan 8.270 nan 0.000 0.424 39 Q N -0.854 118.893 119.800 -0.088 0.000 2.096 39 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 39 Q C 1.798 177.628 176.000 -0.283 0.000 0.982 39 Q CA 1.810 57.547 55.803 -0.109 0.000 0.850 39 Q CB -0.505 28.218 28.738 -0.025 0.000 0.901 39 Q HN 0.519 nan 8.270 nan 0.000 0.422 40 G N 0.336 108.800 108.800 -0.559 0.000 2.404 40 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 40 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 40 G C 1.544 176.148 174.900 -0.493 0.000 1.174 40 G CA 1.168 45.467 45.100 -1.335 0.000 0.780 40 G HN 0.509 nan 8.290 nan 0.000 0.537 41 A N 1.206 123.880 122.820 -0.243 0.000 1.883 41 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 41 A C 2.105 179.680 177.584 -0.015 0.000 1.186 41 A CA 2.229 54.224 52.037 -0.071 0.000 0.624 41 A CB -0.526 18.431 19.000 -0.071 0.000 0.822 41 A HN 0.283 nan 8.150 nan 0.000 0.444 42 D N 0.034 120.393 120.400 -0.068 0.000 2.104 42 D HA -0.128 4.511 4.640 -0.001 0.000 0.194 42 D C 1.928 178.199 176.300 -0.050 0.000 0.994 42 D CA 1.068 55.039 54.000 -0.049 0.000 0.830 42 D CB -0.396 40.367 40.800 -0.062 0.000 0.959 42 D HN 0.446 nan 8.370 nan 0.000 0.452 43 L N -0.537 120.623 121.223 -0.106 0.000 2.079 43 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 43 L C 2.309 179.103 176.870 -0.126 0.000 1.081 43 L CA 0.800 55.557 54.840 -0.139 0.000 0.752 43 L CB -0.375 41.572 42.059 -0.187 0.000 0.896 43 L HN -0.001 nan 8.230 nan 0.000 0.433 44 F N -0.633 119.267 119.950 -0.084 0.000 2.269 44 F HA -0.169 4.357 4.527 -0.002 0.000 0.301 44 F C 2.323 178.110 175.800 -0.023 0.000 1.082 44 F CA 1.061 59.043 58.000 -0.030 0.000 1.360 44 F CB -0.179 38.803 39.000 -0.029 0.000 1.041 44 F HN 0.034 nan 8.300 nan 0.000 0.512 45 M N -0.786 118.886 119.600 0.121 0.000 2.561 45 M HA 0.201 4.680 4.480 -0.001 0.000 0.238 45 M C 1.443 177.753 176.300 0.016 0.000 1.131 45 M CA 0.751 56.086 55.300 0.059 0.000 1.046 45 M CB -0.170 32.448 32.600 0.030 0.000 1.532 45 M HN 0.235 nan 8.290 nan 0.000 0.497 46 G N 2.241 111.036 108.800 -0.010 0.000 2.147 46 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.244 46 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.244 46 G C -0.051 174.821 174.900 -0.045 0.000 1.005 46 G CA 0.388 45.465 45.100 -0.038 0.000 0.713 46 G HN 0.483 nan 8.290 nan 0.000 0.515 47 K N 0.245 120.619 120.400 -0.044 0.000 2.235 47 K HA 0.623 4.942 4.320 -0.001 0.000 0.266 47 K C 0.890 177.456 176.600 -0.057 0.000 0.980 47 K CA 0.578 56.839 56.287 -0.043 0.000 0.849 47 K CB 1.016 33.497 32.500 -0.031 0.000 1.098 47 K HN 1.685 nan 8.250 nan 0.000 0.445 48 G N 2.258 111.026 108.800 -0.054 0.000 2.757 48 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.638 48 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.638 48 G C -1.386 173.468 174.900 -0.077 0.000 1.344 48 G CA -0.782 44.285 45.100 -0.055 0.000 0.855 48 G HN 0.552 nan 8.290 nan 0.000 0.537 49 E N 0.246 120.403 120.200 -0.072 0.000 2.195 49 E HA 0.757 5.107 4.350 -0.001 0.000 0.271 49 E C 0.648 177.182 176.600 -0.109 0.000 0.923 49 E CA 0.382 56.722 56.400 -0.100 0.000 0.790 49 E CB 1.404 31.064 29.700 -0.067 0.000 1.155 49 E HN 2.192 nan 8.360 nan 0.000 0.402 50 G N 1.620 110.291 108.800 -0.215 0.000 2.369 50 G HA2 0.128 4.087 3.960 -0.001 0.000 0.295 50 G HA3 0.128 4.087 3.960 -0.001 0.000 0.295 50 G C -1.609 172.981 174.900 -0.516 0.000 1.298 50 G CA -0.983 43.993 45.100 -0.206 0.000 0.940 50 G HN 0.509 nan 8.290 nan 0.000 0.536 51 H N -1.590 117.296 119.070 -0.306 0.000 2.834 51 H HA 0.791 5.346 4.556 -0.002 0.000 0.369 51 H C 1.010 176.172 175.328 -0.277 0.000 1.174 51 H CA -0.572 55.132 56.048 -0.573 0.000 1.165 51 H CB 2.119 30.980 29.762 -1.503 0.000 1.820 51 H HN 0.382 nan 8.280 nan 0.000 0.558 52 I N -0.684 119.846 120.570 -0.066 0.000 3.739 52 I HA 0.181 4.350 4.170 -0.001 0.000 0.272 52 I C -0.988 175.385 176.117 0.426 0.000 1.167 52 I CA 0.041 61.455 61.300 0.190 0.000 1.386 52 I CB 0.952 38.910 38.000 -0.071 0.000 1.490 52 I HN 0.365 nan 8.210 nan 0.000 0.452 53 Y N -0.259 120.187 120.300 0.243 0.000 2.457 53 Y HA 0.204 4.752 4.550 -0.002 0.000 0.322 53 Y C 0.572 176.609 175.900 0.228 0.000 1.218 53 Y CA -0.918 57.342 58.100 0.265 0.000 1.116 53 Y CB 1.402 39.947 38.460 0.142 0.000 1.335 53 Y HN -0.154 nan 8.280 nan 0.000 0.452 54 S N 3.397 118.984 115.700 -0.188 0.000 2.399 54 S HA -0.164 4.305 4.470 -0.001 0.000 0.231 54 S C 1.899 176.440 174.600 -0.098 0.000 1.022 54 S CA 1.625 59.780 58.200 -0.075 0.000 0.983 54 S CB -0.181 62.948 63.200 -0.118 0.000 0.803 54 S HN 0.725 nan 8.310 nan 0.000 0.480 55 R N 0.947 121.339 120.500 -0.181 0.000 2.105 55 R HA -0.064 4.275 4.340 -0.001 0.000 0.239 55 R C 1.842 178.185 176.300 0.071 0.000 1.135 55 R CA 1.231 57.343 56.100 0.020 0.000 0.967 55 R CB -0.284 30.120 30.300 0.173 0.000 0.861 55 R HN 0.385 nan 8.270 nan 0.000 0.442 56 L N -1.400 119.898 121.223 0.124 0.000 2.209 56 L HA 0.229 4.568 4.340 -0.001 0.000 0.207 56 L C 0.883 177.760 176.870 0.012 0.000 1.094 56 L CA 0.488 55.368 54.840 0.066 0.000 0.790 56 L CB 0.155 42.246 42.059 0.053 0.000 0.932 56 L HN 0.341 nan 8.230 nan 0.000 0.447 57 G N 0.163 108.978 108.800 0.025 0.000 2.289 57 G HA2 0.112 4.072 3.960 -0.001 0.000 0.315 57 G HA3 0.112 4.072 3.960 -0.001 0.000 0.315 57 G C -1.974 172.974 174.900 0.081 0.000 1.587 57 G CA -0.574 44.544 45.100 0.030 0.000 0.949 57 G HN -0.061 nan 8.290 nan 0.000 0.626 58 N N 2.982 121.706 118.700 0.040 0.000 2.314 58 N HA 0.474 5.213 4.740 -0.001 0.000 0.294 58 N C -1.991 173.456 175.510 -0.106 0.000 1.029 58 N CA -1.960 51.095 53.050 0.009 0.000 0.845 58 N CB 3.497 42.025 38.487 0.069 0.000 1.321 58 N HN 0.037 nan 8.380 nan 0.000 0.481 59 P HA -0.049 nan 4.420 nan 0.000 0.216 59 P C 0.982 178.240 177.300 -0.068 0.000 1.150 59 P CA 1.514 64.391 63.100 -0.372 0.000 0.837 59 P CB 0.317 31.466 31.700 -0.919 0.000 0.786 60 T N -0.995 113.650 114.554 0.151 0.000 2.777 60 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 60 T C 1.835 176.592 174.700 0.094 0.000 1.040 60 T CA 1.092 63.335 62.100 0.238 0.000 1.141 60 T CB -0.964 68.133 68.868 0.381 0.000 0.868 60 T HN -0.107 nan 8.240 nan 0.000 0.444 61 V N 1.673 121.638 119.914 0.084 0.000 2.343 61 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 61 V C 2.446 178.579 176.094 0.064 0.000 1.051 61 V CA 1.653 64.006 62.300 0.089 0.000 1.036 61 V CB -0.641 31.214 31.823 0.053 0.000 0.654 61 V HN 0.536 nan 8.190 nan 0.000 0.451 62 E N -0.522 119.673 120.200 -0.009 0.000 2.160 62 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 62 E C 2.381 178.917 176.600 -0.107 0.000 0.991 62 E CA 1.013 57.383 56.400 -0.050 0.000 0.810 62 E CB -0.156 29.520 29.700 -0.039 0.000 0.742 62 E HN 0.534 nan 8.360 nan 0.000 0.466 63 Q N -0.083 119.607 119.800 -0.184 0.000 2.061 63 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 63 Q C 2.053 177.988 176.000 -0.108 0.000 0.984 63 Q CA 1.299 56.946 55.803 -0.260 0.000 0.846 63 Q CB -0.289 28.155 28.738 -0.490 0.000 0.902 63 Q HN 0.356 nan 8.270 nan 0.000 0.421 64 F N 1.635 121.505 119.950 -0.132 0.000 2.146 64 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 64 F C 2.014 177.773 175.800 -0.068 0.000 1.096 64 F CA 1.357 59.306 58.000 -0.085 0.000 1.275 64 F CB 0.106 39.074 39.000 -0.053 0.000 1.008 64 F HN 0.093 nan 8.300 nan 0.000 0.480 65 E N 0.253 120.317 120.200 -0.228 0.000 2.085 65 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 65 E C 2.016 178.457 176.600 -0.266 0.000 0.994 65 E CA 1.760 57.993 56.400 -0.279 0.000 0.801 65 E CB -0.250 29.384 29.700 -0.109 0.000 0.743 65 E HN 0.616 nan 8.360 nan 0.000 0.453 66 E N 0.352 120.433 120.200 -0.198 0.000 2.110 66 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 66 E C 2.098 178.592 176.600 -0.178 0.000 0.988 66 E CA 1.026 57.331 56.400 -0.158 0.000 0.804 66 E CB -0.096 29.526 29.700 -0.129 0.000 0.745 66 E HN 0.283 nan 8.360 nan 0.000 0.458 67 M N 0.389 119.853 119.600 -0.226 0.000 2.086 67 M HA -0.176 4.303 4.480 -0.001 0.000 0.261 67 M C 2.444 178.595 176.300 -0.249 0.000 1.067 67 M CA 1.249 56.423 55.300 -0.211 0.000 1.116 67 M CB -0.251 32.234 32.600 -0.192 0.000 1.348 67 M HN 0.007 nan 8.290 nan 0.000 0.407 68 V N -0.453 119.220 119.914 -0.401 0.000 2.295 68 V HA -0.317 3.802 4.120 -0.001 0.000 0.246 68 V C 2.475 178.465 176.094 -0.174 0.000 1.049 68 V CA 1.860 63.967 62.300 -0.322 0.000 1.024 68 V CB -0.751 30.807 31.823 -0.441 0.000 0.648 68 V HN 0.695 nan 8.190 nan 0.000 0.447 69 C N 0.996 120.201 119.300 -0.159 0.000 2.401 69 C HA -0.185 4.274 4.460 -0.001 0.000 0.276 69 C C 3.400 178.348 174.990 -0.070 0.000 1.233 69 C CA 1.756 60.721 59.018 -0.087 0.000 1.753 69 C CB -1.111 26.581 27.740 -0.081 0.000 2.029 69 C HN 0.789 nan 8.230 nan 0.000 0.478 70 S N 0.015 115.664 115.700 -0.085 0.000 2.382 70 S HA -0.175 4.294 4.470 -0.001 0.000 0.228 70 S C 1.852 176.420 174.600 -0.054 0.000 1.027 70 S CA 1.802 59.965 58.200 -0.062 0.000 0.991 70 S CB -0.786 62.377 63.200 -0.062 0.000 0.823 70 S HN 0.764 nan 8.310 nan 0.000 0.469 71 I N 0.772 121.300 120.570 -0.070 0.000 2.716 71 I HA 0.026 4.195 4.170 -0.001 0.000 0.259 71 I C 2.107 178.203 176.117 -0.035 0.000 1.172 71 I CA 0.876 62.141 61.300 -0.058 0.000 1.478 71 I CB -0.043 37.907 38.000 -0.083 0.000 1.104 71 I HN 0.190 nan 8.210 nan 0.000 0.439 72 E N 1.117 121.301 120.200 -0.028 0.000 2.285 72 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 72 E C 1.426 178.030 176.600 0.006 0.000 0.997 72 E CA 0.894 57.299 56.400 0.008 0.000 0.845 72 E CB -0.127 29.591 29.700 0.030 0.000 0.782 72 E HN 0.620 nan 8.360 nan 0.000 0.491 73 G N 1.544 110.340 108.800 -0.008 0.000 2.225 73 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.264 73 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.264 73 G C 0.297 175.196 174.900 -0.002 0.000 1.060 73 G CA 0.374 45.470 45.100 -0.006 0.000 0.833 73 G HN 0.504 nan 8.290 nan 0.000 0.498 74 A N -0.775 122.043 122.820 -0.003 0.000 2.242 74 A HA 0.962 5.281 4.320 -0.001 0.000 0.304 74 A C 1.580 179.164 177.584 -0.001 0.000 1.100 74 A CA 0.514 52.554 52.037 0.005 0.000 0.860 74 A CB 0.778 19.787 19.000 0.015 0.000 1.168 74 A HN 1.653 nan 8.150 nan 0.000 0.503 75 A N -0.626 122.198 122.820 0.007 0.000 2.016 75 A HA 0.483 4.802 4.320 -0.001 0.000 0.217 75 A C 1.101 178.687 177.584 0.003 0.000 1.162 75 A CA 1.540 53.580 52.037 0.004 0.000 0.662 75 A CB -0.451 18.556 19.000 0.012 0.000 0.812 75 A HN 2.182 nan 8.150 nan 0.000 0.450 76 G N -2.495 106.312 108.800 0.012 0.000 2.489 76 G HA2 0.490 4.449 3.960 -0.001 0.000 0.291 76 G HA3 0.490 4.449 3.960 -0.001 0.000 0.291 76 G C -1.239 173.672 174.900 0.019 0.000 1.487 76 G CA 0.048 45.151 45.100 0.005 0.000 0.795 76 G HN 0.280 nan 8.290 nan 0.000 0.513 77 S N -1.194 114.504 115.700 -0.003 0.000 2.568 77 S HA 0.890 5.359 4.470 -0.001 0.000 0.293 77 S C -0.263 174.338 174.600 0.002 0.000 1.089 77 S CA -0.132 58.074 58.200 0.011 0.000 0.945 77 S CB 1.894 65.061 63.200 -0.055 0.000 1.077 77 S HN 1.695 nan 8.310 nan 0.000 0.485 78 A N 1.272 124.116 122.820 0.039 0.000 2.343 78 A HA 0.852 5.172 4.320 -0.001 0.000 0.308 78 A C -0.303 177.163 177.584 -0.198 0.000 1.092 78 A CA -0.685 51.285 52.037 -0.112 0.000 0.751 78 A CB 0.920 19.853 19.000 -0.111 0.000 1.203 78 A HN 1.026 nan 8.150 nan 0.000 0.452 79 A N 1.646 124.314 122.820 -0.255 0.000 2.295 79 A HA 0.911 5.230 4.320 -0.001 0.000 0.318 79 A C -0.800 176.506 177.584 -0.464 0.000 1.134 79 A CA -0.197 51.796 52.037 -0.073 0.000 0.827 79 A CB 0.266 19.383 19.000 0.195 0.000 1.136 79 A HN 0.765 nan 8.150 nan 0.000 0.493 80 F N -0.723 119.313 119.950 0.143 0.000 2.650 80 F HA 0.532 5.058 4.527 -0.002 0.000 0.320 80 F C 1.518 177.361 175.800 0.071 0.000 1.091 80 F CA -0.005 58.056 58.000 0.102 0.000 0.962 80 F CB 1.757 40.824 39.000 0.112 0.000 1.363 80 F HN 0.622 nan 8.300 nan 0.000 0.482 81 G N -0.244 108.709 108.800 0.254 0.000 2.498 81 G HA2 0.229 4.188 3.960 -0.001 0.000 0.219 81 G HA3 0.229 4.188 3.960 -0.001 0.000 0.219 81 G C -0.091 174.885 174.900 0.128 0.000 1.119 81 G CA 1.018 46.204 45.100 0.143 0.000 0.766 81 G HN 0.667 nan 8.290 nan 0.000 0.552 82 S N -3.624 112.177 115.700 0.168 0.000 2.595 82 S HA 0.513 4.982 4.470 -0.001 0.000 0.270 82 S C 1.041 175.709 174.600 0.113 0.000 1.145 82 S CA 0.195 58.461 58.200 0.110 0.000 0.825 82 S CB 1.020 64.264 63.200 0.073 0.000 1.107 82 S HN 0.457 nan 8.310 nan 0.000 0.461 83 G N 0.950 109.795 108.800 0.075 0.000 2.469 83 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.219 83 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.219 83 G C 1.163 176.069 174.900 0.009 0.000 1.150 83 G CA 1.412 46.542 45.100 0.050 0.000 0.763 83 G HN 0.564 nan 8.290 nan 0.000 0.561 84 M N 1.137 120.748 119.600 0.019 0.000 2.159 84 M HA 0.012 4.491 4.480 -0.001 0.000 0.263 84 M C 2.804 179.080 176.300 -0.039 0.000 1.063 84 M CA 1.068 56.374 55.300 0.010 0.000 1.110 84 M CB -1.757 30.872 32.600 0.047 0.000 1.374 84 M HN 0.267 nan 8.290 nan 0.000 0.411 85 G N -0.117 108.664 108.800 -0.030 0.000 2.440 85 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.218 85 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.218 85 G C 1.679 176.244 174.900 -0.559 0.000 1.154 85 G CA 1.304 46.347 45.100 -0.095 0.000 0.767 85 G HN 0.549 nan 8.290 nan 0.000 0.552 86 A N 0.631 123.077 122.820 -0.624 0.000 1.902 86 A HA 0.077 4.396 4.320 -0.001 0.000 0.217 86 A C 2.414 179.748 177.584 -0.417 0.000 1.181 86 A CA 1.290 52.771 52.037 -0.926 0.000 0.623 86 A CB -0.335 18.540 19.000 -0.209 0.000 0.818 86 A HN 0.373 nan 8.150 nan 0.000 0.443 87 I N -0.756 119.720 120.570 -0.157 0.000 2.202 87 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 87 I C 2.773 178.878 176.117 -0.021 0.000 1.091 87 I CA 1.340 62.643 61.300 0.006 0.000 1.368 87 I CB -0.325 37.691 38.000 0.026 0.000 1.058 87 I HN 0.232 nan 8.210 nan 0.000 0.410 88 S N 0.337 115.996 115.700 -0.067 0.000 2.365 88 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 88 S C 2.119 176.613 174.600 -0.178 0.000 1.039 88 S CA 1.985 60.165 58.200 -0.034 0.000 1.033 88 S CB -0.178 63.038 63.200 0.026 0.000 0.887 88 S HN 0.399 nan 8.310 nan 0.000 0.447 89 S N 0.713 116.268 115.700 -0.241 0.000 2.481 89 S HA 0.085 4.554 4.470 -0.001 0.000 0.231 89 S C 1.748 176.177 174.600 -0.286 0.000 0.996 89 S CA 0.380 58.373 58.200 -0.345 0.000 0.942 89 S CB -0.016 63.170 63.200 -0.024 0.000 0.768 89 S HN 0.376 nan 8.310 nan 0.000 0.520 90 S N 0.745 116.378 115.700 -0.112 0.000 2.548 90 S HA 0.037 4.506 4.470 -0.001 0.000 0.215 90 S C 1.938 176.674 174.600 0.226 0.000 0.976 90 S CA 0.794 59.073 58.200 0.133 0.000 0.908 90 S CB 0.161 63.462 63.200 0.168 0.000 0.781 90 S HN 0.823 nan 8.310 nan 0.000 0.519 91 T N -0.299 114.294 114.554 0.066 0.000 3.151 91 T HA 0.285 4.634 4.350 -0.001 0.000 0.239 91 T C 1.582 176.266 174.700 -0.026 0.000 0.979 91 T CA -0.124 62.032 62.100 0.094 0.000 1.194 91 T CB -0.659 68.259 68.868 0.084 0.000 0.982 91 T HN 0.181 nan 8.240 nan 0.000 0.428 92 L N 1.596 122.703 121.223 -0.193 0.000 2.456 92 L HA 0.246 4.585 4.340 -0.001 0.000 0.224 92 L C 2.992 179.561 176.870 -0.502 0.000 1.148 92 L CA 0.696 55.385 54.840 -0.252 0.000 0.825 92 L CB -0.544 41.437 42.059 -0.129 0.000 0.937 92 L HN 0.442 nan 8.230 nan 0.000 0.450 93 A N -0.557 121.784 122.820 -0.798 0.000 2.119 93 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 93 A C 1.766 178.931 177.584 -0.699 0.000 1.153 93 A CA 1.281 52.855 52.037 -0.772 0.000 0.692 93 A CB -0.321 18.148 19.000 -0.885 0.000 0.799 93 A HN 0.407 nan 8.150 nan 0.000 0.458 94 F N -1.269 118.643 119.950 -0.064 0.000 2.619 94 F HA 0.355 4.881 4.527 -0.001 0.000 0.281 94 F C 0.515 176.310 175.800 -0.009 0.000 1.065 94 F CA -0.405 57.588 58.000 -0.012 0.000 1.304 94 F CB 0.095 39.088 39.000 -0.010 0.000 1.059 94 F HN -0.124 nan 8.300 nan 0.000 0.648 95 L N 2.523 123.827 121.223 0.135 0.000 2.349 95 L HA 0.308 4.647 4.340 -0.001 0.000 0.275 95 L C -0.096 176.814 176.870 0.066 0.000 1.115 95 L CA -0.215 54.672 54.840 0.079 0.000 0.820 95 L CB 0.833 42.909 42.059 0.029 0.000 1.135 95 L HN 0.216 nan 8.230 nan 0.000 0.445 96 Q N 2.576 122.416 119.800 0.066 0.000 2.587 96 Q HA 0.401 4.740 4.340 -0.001 0.000 0.293 96 Q C -0.940 175.102 176.000 0.069 0.000 1.083 96 Q CA -1.188 54.655 55.803 0.066 0.000 0.792 96 Q CB 1.777 30.550 28.738 0.059 0.000 1.484 96 Q HN 0.361 nan 8.270 nan 0.000 0.446 97 K N -0.418 120.027 120.400 0.074 0.000 2.511 97 K HA 0.075 4.394 4.320 -0.001 0.000 0.280 97 K C 0.549 177.181 176.600 0.053 0.000 1.008 97 K CA 1.770 58.101 56.287 0.073 0.000 1.050 97 K CB -0.496 32.046 32.500 0.071 0.000 0.889 97 K HN 0.929 nan 8.250 nan 0.000 0.484 98 G N 3.211 112.039 108.800 0.046 0.000 2.234 98 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.235 98 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.235 98 G C -0.262 174.661 174.900 0.039 0.000 0.997 98 G CA 0.218 45.339 45.100 0.036 0.000 0.623 98 G HN 0.718 nan 8.290 nan 0.000 0.514 99 D N 0.166 120.592 120.400 0.044 0.000 2.358 99 D HA 0.571 5.210 4.640 -0.001 0.000 0.244 99 D C 0.217 176.553 176.300 0.061 0.000 1.163 99 D CA 0.210 54.236 54.000 0.043 0.000 0.945 99 D CB 1.026 41.844 40.800 0.031 0.000 1.152 99 D HN 0.464 nan 8.370 nan 0.000 0.451 100 H N -0.213 118.802 119.070 -0.092 0.000 2.600 100 H HA 0.539 5.094 4.556 -0.001 0.000 0.357 100 H C -1.705 173.503 175.328 -0.201 0.000 1.106 100 H CA -0.951 55.012 56.048 -0.141 0.000 1.193 100 H CB 0.992 30.664 29.762 -0.150 0.000 1.594 100 H HN 0.148 nan 8.280 nan 0.000 0.526 101 L N 5.899 126.743 121.223 -0.631 0.000 2.341 101 L HA 0.518 4.857 4.340 -0.001 0.000 0.278 101 L C -1.452 174.930 176.870 -0.814 0.000 1.005 101 L CA -0.431 54.025 54.840 -0.640 0.000 0.818 101 L CB 1.005 42.757 42.059 -0.511 0.000 1.259 101 L HN 0.725 nan 8.230 nan 0.000 0.418 102 I N 5.206 125.371 120.570 -0.675 0.000 2.336 102 I HA 0.691 4.860 4.170 -0.001 0.000 0.292 102 I C 0.061 176.050 176.117 -0.213 0.000 0.991 102 I CA -0.251 60.799 61.300 -0.416 0.000 1.227 102 I CB 1.457 39.236 38.000 -0.369 0.000 1.366 102 I HN 0.826 nan 8.210 nan 0.000 0.466 103 A N 4.599 127.361 122.820 -0.098 0.000 2.413 103 A HA 0.815 5.135 4.320 -0.001 0.000 0.307 103 A C 0.062 177.724 177.584 0.129 0.000 1.087 103 A CA -0.629 51.462 52.037 0.089 0.000 0.750 103 A CB 1.226 20.318 19.000 0.154 0.000 1.296 103 A HN 0.749 nan 8.150 nan 0.000 0.423 104 G N 0.081 108.997 108.800 0.192 0.000 2.559 104 G HA2 0.325 4.284 3.960 -0.001 0.000 0.235 104 G HA3 0.325 4.284 3.960 -0.001 0.000 0.235 104 G C 0.227 175.201 174.900 0.123 0.000 1.266 104 G CA 0.509 45.690 45.100 0.134 0.000 0.847 104 G HN 0.839 nan 8.290 nan 0.000 0.583 105 D N -1.040 119.410 120.400 0.083 0.000 2.355 105 D HA 0.010 4.649 4.640 -0.001 0.000 0.218 105 D C 0.796 177.134 176.300 0.064 0.000 1.004 105 D CA 0.362 54.402 54.000 0.068 0.000 0.880 105 D CB 0.115 40.943 40.800 0.046 0.000 0.911 105 D HN 0.160 nan 8.370 nan 0.000 0.528 106 T N 0.963 115.559 114.554 0.069 0.000 2.893 106 T HA 0.562 4.911 4.350 -0.001 0.000 0.324 106 T C -0.295 174.453 174.700 0.081 0.000 1.082 106 T CA -0.586 61.549 62.100 0.059 0.000 0.983 106 T CB 0.808 69.695 68.868 0.033 0.000 1.005 106 T HN 0.030 nan 8.240 nan 0.000 0.475 107 L N 1.928 123.217 121.223 0.110 0.000 2.376 107 L HA 0.538 4.877 4.340 -0.001 0.000 0.258 107 L C -0.549 176.413 176.870 0.154 0.000 1.013 107 L CA -1.637 53.272 54.840 0.115 0.000 0.822 107 L CB 1.655 43.756 42.059 0.071 0.000 1.388 107 L HN 0.506 nan 8.230 nan 0.000 0.413 108 Y N 0.915 121.213 120.300 -0.003 0.000 2.987 108 Y HA -0.066 4.483 4.550 -0.002 0.000 0.339 108 Y C 1.271 177.027 175.900 -0.239 0.000 1.272 108 Y CA 0.913 58.959 58.100 -0.089 0.000 1.562 108 Y CB 1.052 39.468 38.460 -0.074 0.000 1.253 108 Y HN 0.711 nan 8.280 nan 0.000 0.604 109 G N 3.300 111.292 108.800 -1.348 0.000 2.476 109 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 109 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 109 G C 1.498 175.948 174.900 -0.749 0.000 1.164 109 G CA 1.138 45.638 45.100 -1.001 0.000 0.768 109 G HN 0.809 nan 8.290 nan 0.000 0.560 110 C N 0.516 119.238 119.300 -0.963 0.000 2.446 110 C HA 0.064 4.523 4.460 -0.001 0.000 0.279 110 C C 3.178 178.003 174.990 -0.274 0.000 1.366 110 C CA 1.268 60.047 59.018 -0.398 0.000 1.763 110 C CB -0.966 26.693 27.740 -0.134 0.000 1.929 110 C HN 0.451 nan 8.230 nan 0.000 0.509 111 T N 1.053 115.420 114.554 -0.312 0.000 2.777 111 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 111 T C 1.900 176.241 174.700 -0.599 0.000 1.040 111 T CA 1.450 63.249 62.100 -0.502 0.000 1.141 111 T CB -0.261 68.352 68.868 -0.425 0.000 0.868 111 T HN 0.368 nan 8.240 nan 0.000 0.444 112 V N 1.403 121.097 119.914 -0.366 0.000 2.332 112 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 112 V C 2.719 178.727 176.094 -0.143 0.000 1.055 112 V CA 1.978 64.153 62.300 -0.208 0.000 1.038 112 V CB -0.861 30.876 31.823 -0.144 0.000 0.651 112 V HN 0.503 nan 8.190 nan 0.000 0.450 113 S N -0.188 115.414 115.700 -0.163 0.000 2.356 113 S HA -0.200 4.269 4.470 -0.001 0.000 0.223 113 S C 1.966 176.597 174.600 0.051 0.000 1.032 113 S CA 2.005 60.161 58.200 -0.074 0.000 1.005 113 S CB -0.365 62.791 63.200 -0.074 0.000 0.867 113 S HN 0.443 nan 8.310 nan 0.000 0.449 114 L N 0.724 121.979 121.223 0.053 0.000 2.012 114 L HA 0.065 4.405 4.340 -0.001 0.000 0.210 114 L C 1.997 179.046 176.870 0.298 0.000 1.073 114 L CA 1.986 56.965 54.840 0.231 0.000 0.748 114 L CB -0.795 41.286 42.059 0.037 0.000 0.891 114 L HN 0.501 nan 8.230 nan 0.000 0.431 115 F N -2.017 117.925 119.950 -0.012 0.000 2.416 115 F HA -0.097 4.429 4.527 -0.002 0.000 0.296 115 F C 2.170 177.933 175.800 -0.062 0.000 1.099 115 F CA 0.732 58.697 58.000 -0.059 0.000 1.427 115 F CB -0.012 38.920 39.000 -0.114 0.000 1.079 115 F HN 0.095 nan 8.300 nan 0.000 0.536 116 T N -2.383 112.253 114.554 0.137 0.000 3.023 116 T HA -0.064 4.285 4.350 -0.001 0.000 0.249 116 T C 1.320 175.995 174.700 -0.042 0.000 1.050 116 T CA 0.679 62.799 62.100 0.034 0.000 1.088 116 T CB 0.012 68.891 68.868 0.018 0.000 0.946 116 T HN 0.283 nan 8.240 nan 0.000 0.480 117 H N -1.573 117.379 119.070 -0.197 0.000 2.422 117 H HA 0.206 4.761 4.556 -0.002 0.000 0.303 117 H C 1.570 176.583 175.328 -0.524 0.000 1.033 117 H CA 0.829 56.616 56.048 -0.434 0.000 1.335 117 H CB 0.051 29.422 29.762 -0.651 0.000 1.458 117 H HN 0.329 nan 8.280 nan 0.000 0.556 118 W N -0.111 121.075 121.300 -0.190 0.000 2.480 118 W HA 0.067 4.726 4.660 -0.001 0.000 0.299 118 W C 1.843 178.011 176.519 -0.584 0.000 1.187 118 W CA -0.062 57.021 57.345 -0.437 0.000 1.347 118 W CB -0.284 29.066 29.460 -0.183 0.000 1.121 118 W HN 0.124 nan 8.180 nan 0.000 0.533 119 L N 0.565 121.787 121.223 -0.002 0.000 2.013 119 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 119 L C -0.592 176.231 176.870 -0.078 0.000 1.073 119 L CA 2.156 57.005 54.840 0.015 0.000 0.753 119 L CB -2.214 39.882 42.059 0.062 0.000 0.890 119 L HN -0.164 nan 8.230 nan 0.000 0.432 120 P HA -0.129 nan 4.420 nan 0.000 0.220 120 P C 1.398 178.601 177.300 -0.161 0.000 1.148 120 P CA 1.223 64.250 63.100 -0.122 0.000 0.803 120 P CB -0.015 31.602 31.700 -0.138 0.000 0.782 121 R N -1.510 118.794 120.500 -0.327 0.000 2.189 121 R HA 0.032 4.371 4.340 -0.001 0.000 0.218 121 R C 1.391 177.652 176.300 -0.066 0.000 1.074 121 R CA 0.911 56.830 56.100 -0.302 0.000 0.991 121 R CB -0.492 29.515 30.300 -0.489 0.000 0.883 121 R HN 0.308 nan 8.270 nan 0.000 0.457 122 F N -0.500 119.482 119.950 0.052 0.000 2.660 122 F HA 0.257 4.783 4.527 -0.001 0.000 0.302 122 F C 1.280 177.100 175.800 0.033 0.000 1.103 122 F CA -0.180 57.854 58.000 0.056 0.000 1.340 122 F CB 0.963 40.011 39.000 0.080 0.000 1.048 122 F HN 0.136 nan 8.300 nan 0.000 0.551 123 G N 1.810 110.696 108.800 0.144 0.000 2.143 123 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.248 123 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.248 123 G C -0.042 174.901 174.900 0.071 0.000 0.991 123 G CA -0.312 44.839 45.100 0.085 0.000 0.689 123 G HN 0.358 nan 8.290 nan 0.000 0.522 124 I N 0.967 121.581 120.570 0.073 0.000 2.331 124 I HA 0.321 4.491 4.170 -0.001 0.000 0.292 124 I C 0.480 176.605 176.117 0.013 0.000 0.998 124 I CA -0.643 60.684 61.300 0.044 0.000 1.267 124 I CB 1.129 39.158 38.000 0.047 0.000 1.386 124 I HN 0.125 nan 8.210 nan 0.000 0.476 125 E N 5.420 125.638 120.200 0.030 0.000 2.289 125 E HA 0.435 4.784 4.350 -0.001 0.000 0.278 125 E C -1.093 175.542 176.600 0.058 0.000 1.032 125 E CA -0.461 55.975 56.400 0.061 0.000 0.854 125 E CB 1.806 31.566 29.700 0.100 0.000 1.046 125 E HN 0.255 nan 8.360 nan 0.000 0.409 126 V N 3.657 123.582 119.914 0.019 0.000 2.577 126 V HA 0.248 4.367 4.120 -0.001 0.000 0.303 126 V C -0.703 175.384 176.094 -0.010 0.000 1.042 126 V CA -0.904 61.348 62.300 -0.079 0.000 0.872 126 V CB 2.004 33.763 31.823 -0.107 0.000 0.998 126 V HN 0.670 nan 8.190 nan 0.000 0.423 127 D N 4.299 124.676 120.400 -0.039 0.000 2.362 127 D HA 0.547 5.186 4.640 -0.001 0.000 0.247 127 D C -0.713 175.577 176.300 -0.017 0.000 1.050 127 D CA -0.295 53.714 54.000 0.015 0.000 0.839 127 D CB 2.815 43.673 40.800 0.098 0.000 1.283 127 D HN 0.327 nan 8.370 nan 0.000 0.477 128 L N 2.831 124.065 121.223 0.019 0.000 2.264 128 L HA 0.459 4.798 4.340 -0.001 0.000 0.289 128 L C -0.150 176.742 176.870 0.037 0.000 1.044 128 L CA -0.561 54.302 54.840 0.040 0.000 0.807 128 L CB 0.901 42.994 42.059 0.058 0.000 1.192 128 L HN 0.134 nan 8.230 nan 0.000 0.425 129 I N 1.721 122.315 120.570 0.040 0.000 2.785 129 I HA 0.199 4.369 4.170 -0.001 0.000 0.302 129 I C -0.344 175.800 176.117 0.045 0.000 1.069 129 I CA -0.653 60.671 61.300 0.040 0.000 1.045 129 I CB 2.151 40.174 38.000 0.039 0.000 1.236 129 I HN 0.514 nan 8.210 nan 0.000 0.429 130 D N 2.729 123.154 120.400 0.041 0.000 2.367 130 D HA 0.056 4.695 4.640 -0.001 0.000 0.255 130 D C 1.154 177.480 176.300 0.043 0.000 1.300 130 D CA 0.091 54.114 54.000 0.038 0.000 0.959 130 D CB 0.574 41.391 40.800 0.028 0.000 1.064 130 D HN 0.622 nan 8.370 nan 0.000 0.509 131 T N -0.472 114.111 114.554 0.049 0.000 3.148 131 T HA -0.080 4.269 4.350 -0.001 0.000 0.253 131 T C 1.654 176.380 174.700 0.044 0.000 1.134 131 T CA 0.425 62.556 62.100 0.052 0.000 1.051 131 T CB -0.271 68.630 68.868 0.055 0.000 0.959 131 T HN 0.255 nan 8.240 nan 0.000 0.525 132 S N 0.324 116.047 115.700 0.038 0.000 2.561 132 S HA 0.030 4.499 4.470 -0.001 0.000 0.225 132 S C 0.375 174.988 174.600 0.023 0.000 0.977 132 S CA -0.090 58.128 58.200 0.030 0.000 0.926 132 S CB -0.243 62.969 63.200 0.020 0.000 0.769 132 S HN 0.474 nan 8.310 nan 0.000 0.533 133 D N 0.795 121.212 120.400 0.027 0.000 2.462 133 D HA 0.352 4.991 4.640 -0.001 0.000 0.245 133 D C 0.922 177.244 176.300 0.035 0.000 1.122 133 D CA -0.618 53.397 54.000 0.025 0.000 0.864 133 D CB 1.738 42.550 40.800 0.021 0.000 1.098 133 D HN -0.067 nan 8.370 nan 0.000 0.541 134 V N 3.785 123.717 119.914 0.030 0.000 2.469 134 V HA -0.183 3.936 4.120 -0.001 0.000 0.251 134 V C 2.129 178.249 176.094 0.043 0.000 1.064 134 V CA 1.372 63.694 62.300 0.037 0.000 1.066 134 V CB -0.264 31.568 31.823 0.015 0.000 0.667 134 V HN 0.544 nan 8.190 nan 0.000 0.461 135 E N 0.419 120.638 120.200 0.031 0.000 2.110 135 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 135 E C 2.226 178.857 176.600 0.052 0.000 0.988 135 E CA 1.046 57.465 56.400 0.031 0.000 0.804 135 E CB -0.237 29.474 29.700 0.018 0.000 0.745 135 E HN 0.614 nan 8.360 nan 0.000 0.458 136 K N 0.447 120.880 120.400 0.054 0.000 2.097 136 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 136 K C 2.239 178.898 176.600 0.098 0.000 1.050 136 K CA 0.871 57.197 56.287 0.064 0.000 0.938 136 K CB -0.038 32.492 32.500 0.050 0.000 0.718 136 K HN -0.046 nan 8.250 nan 0.000 0.442 137 V N 2.076 122.060 119.914 0.117 0.000 2.295 137 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 137 V C 2.085 178.366 176.094 0.312 0.000 1.049 137 V CA 1.720 64.134 62.300 0.191 0.000 1.024 137 V CB -0.398 31.546 31.823 0.201 0.000 0.648 137 V HN 0.293 nan 8.190 nan 0.000 0.447 138 K N 0.440 120.974 120.400 0.223 0.000 2.057 138 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 138 K C 2.270 178.992 176.600 0.204 0.000 1.049 138 K CA 1.542 57.943 56.287 0.190 0.000 0.931 138 K CB -0.451 32.069 32.500 0.033 0.000 0.714 138 K HN 0.473 nan 8.250 nan 0.000 0.440 139 A N 1.289 124.192 122.820 0.139 0.000 2.019 139 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 139 A C 2.181 179.845 177.584 0.134 0.000 1.164 139 A CA 1.636 53.739 52.037 0.110 0.000 0.644 139 A CB -0.393 18.649 19.000 0.071 0.000 0.805 139 A HN 0.331 nan 8.150 nan 0.000 0.449 140 A N -2.177 120.744 122.820 0.168 0.000 2.218 140 A HA 0.141 4.460 4.320 -0.001 0.000 0.209 140 A C 0.746 178.452 177.584 0.203 0.000 1.168 140 A CA -0.419 51.709 52.037 0.152 0.000 0.804 140 A CB -0.284 18.790 19.000 0.124 0.000 0.834 140 A HN 0.647 nan 8.150 nan 0.000 0.482 141 W N 1.788 123.134 121.300 0.077 0.000 2.190 141 W HA 0.325 4.985 4.660 -0.001 0.000 0.330 141 W C -0.327 176.215 176.519 0.038 0.000 1.299 141 W CA 0.462 57.860 57.345 0.088 0.000 1.215 141 W CB 0.526 30.014 29.460 0.048 0.000 1.147 141 W HN 0.115 nan 8.180 nan 0.000 0.563 142 K N 4.218 124.703 120.400 0.142 0.000 2.433 142 K HA 0.279 4.598 4.320 -0.001 0.000 0.252 142 K C -1.832 174.868 176.600 0.166 0.000 1.015 142 K CA -1.608 54.716 56.287 0.063 0.000 0.860 142 K CB 1.621 33.993 32.500 -0.213 0.000 1.359 142 K HN -0.001 nan 8.250 nan 0.000 0.452 143 P HA -0.152 nan 4.420 nan 0.000 0.220 143 P C 0.365 177.728 177.300 0.106 0.000 1.148 143 P CA 1.254 64.424 63.100 0.118 0.000 0.803 143 P CB 0.104 31.843 31.700 0.064 0.000 0.782 144 N N -2.203 116.532 118.700 0.058 0.000 2.235 144 N HA 0.010 4.749 4.740 -0.001 0.000 0.209 144 N C -0.383 175.165 175.510 0.063 0.000 1.122 144 N CA 0.218 53.300 53.050 0.054 0.000 0.845 144 N CB -0.942 37.562 38.487 0.028 0.000 1.004 144 N HN -0.101 nan 8.380 nan 0.000 0.499 145 T N 1.691 116.272 114.554 0.045 0.000 2.829 145 T HA 0.104 4.454 4.350 -0.001 0.000 0.293 145 T C 0.912 175.560 174.700 -0.087 0.000 0.970 145 T CA 0.070 62.103 62.100 -0.112 0.000 1.168 145 T CB 1.199 69.671 68.868 -0.660 0.000 0.911 145 T HN 0.067 nan 8.240 nan 0.000 0.535 146 K N 2.015 122.344 120.400 -0.119 0.000 2.412 146 K HA 0.347 4.666 4.320 -0.001 0.000 0.202 146 K C 0.174 176.722 176.600 -0.086 0.000 1.102 146 K CA 0.166 56.425 56.287 -0.047 0.000 1.027 146 K CB 0.713 33.208 32.500 -0.010 0.000 0.931 146 K HN 0.638 nan 8.250 nan 0.000 0.557 147 M N 0.442 119.925 119.600 -0.194 0.000 2.471 147 M HA 0.301 4.780 4.480 -0.001 0.000 0.284 147 M C -1.861 174.289 176.300 -0.251 0.000 1.203 147 M CA -0.651 54.549 55.300 -0.167 0.000 0.915 147 M CB 2.261 34.786 32.600 -0.124 0.000 1.734 147 M HN -0.287 nan 8.290 nan 0.000 0.485 148 V N 3.567 123.396 119.914 -0.141 0.000 2.540 148 V HA 0.517 4.636 4.120 -0.001 0.000 0.302 148 V C -1.699 174.403 176.094 0.013 0.000 1.035 148 V CA -0.568 61.667 62.300 -0.108 0.000 0.873 148 V CB 1.874 33.669 31.823 -0.048 0.000 0.992 148 V HN 0.775 nan 8.190 nan 0.000 0.428 149 Y N 5.584 125.835 120.300 -0.081 0.000 2.350 149 Y HA 0.776 5.326 4.550 -0.001 0.000 0.338 149 Y C -1.046 174.888 175.900 0.057 0.000 0.961 149 Y CA -0.760 57.349 58.100 0.015 0.000 1.100 149 Y CB 1.425 39.930 38.460 0.075 0.000 1.179 149 Y HN 0.529 nan 8.280 nan 0.000 0.454 150 L N 5.401 126.459 121.223 -0.274 0.000 2.370 150 L HA 0.579 4.918 4.340 -0.001 0.000 0.266 150 L C -0.916 175.809 176.870 -0.241 0.000 1.002 150 L CA -0.980 53.786 54.840 -0.123 0.000 0.818 150 L CB 2.484 44.494 42.059 -0.081 0.000 1.325 150 L HN 0.577 nan 8.230 nan 0.000 0.418 151 E N 1.198 121.363 120.200 -0.057 0.000 2.176 151 E HA 0.539 4.888 4.350 -0.001 0.000 0.267 151 E C -1.336 175.249 176.600 -0.025 0.000 0.893 151 E CA -0.272 56.093 56.400 -0.058 0.000 0.761 151 E CB 2.291 31.986 29.700 -0.008 0.000 1.133 151 E HN 0.428 nan 8.360 nan 0.000 0.409 152 S N 3.932 119.626 115.700 -0.011 0.000 2.603 152 S HA 0.438 4.907 4.470 -0.001 0.000 0.274 152 S C -2.836 171.817 174.600 0.088 0.000 1.168 152 S CA -1.421 56.804 58.200 0.041 0.000 0.963 152 S CB 1.125 64.353 63.200 0.046 0.000 1.078 152 S HN 0.184 nan 8.310 nan 0.000 0.477 153 P HA 0.326 nan 4.420 nan 0.000 0.271 153 P C -0.842 176.453 177.300 -0.009 0.000 1.216 153 P CA -0.212 62.969 63.100 0.135 0.000 0.776 153 P CB 0.520 32.347 31.700 0.212 0.000 0.881 154 A N 2.744 125.543 122.820 -0.036 0.000 2.386 154 A HA 0.242 4.561 4.320 -0.001 0.000 0.248 154 A C 0.394 177.737 177.584 -0.401 0.000 1.082 154 A CA -0.157 51.785 52.037 -0.157 0.000 0.789 154 A CB -0.224 18.762 19.000 -0.023 0.000 1.025 154 A HN 0.562 nan 8.150 nan 0.000 0.490 155 N N 1.728 120.113 118.700 -0.524 0.000 2.426 155 N HA 0.397 5.136 4.740 -0.001 0.000 0.257 155 N C -2.274 173.203 175.510 -0.056 0.000 1.002 155 N CA -2.139 50.585 53.050 -0.543 0.000 0.942 155 N CB 1.510 39.697 38.487 -0.500 0.000 1.112 155 N HN 0.274 nan 8.380 nan 0.000 0.499 156 P HA 0.159 nan 4.420 nan 0.000 0.291 156 P C 0.475 177.822 177.300 0.078 0.000 1.341 156 P CA 0.185 63.309 63.100 0.040 0.000 0.999 156 P CB 0.271 31.975 31.700 0.006 0.000 1.501 157 T N -4.355 110.211 114.554 0.021 0.000 3.113 157 T HA 0.022 4.371 4.350 -0.001 0.000 0.256 157 T C 1.032 175.859 174.700 0.212 0.000 1.131 157 T CA 0.347 62.512 62.100 0.108 0.000 1.074 157 T CB -1.540 67.376 68.868 0.082 0.000 0.944 157 T HN 0.047 nan 8.240 nan 0.000 0.516 158 C N 0.864 120.265 119.300 0.169 0.000 4.392 158 C HA -0.140 4.319 4.460 -0.001 0.000 0.280 158 C C 0.728 175.919 174.990 0.335 0.000 1.381 158 C CA 0.313 59.439 59.018 0.179 0.000 1.871 158 C CB -2.626 25.101 27.740 -0.022 0.000 1.323 158 C HN 0.838 nan 8.230 nan 0.000 0.772 159 K N 0.779 121.360 120.400 0.301 0.000 2.511 159 K HA 0.275 4.594 4.320 -0.001 0.000 0.280 159 K C -0.019 176.710 176.600 0.216 0.000 1.008 159 K CA 0.334 56.783 56.287 0.270 0.000 1.050 159 K CB 0.485 33.065 32.500 0.132 0.000 0.889 159 K HN 0.294 nan 8.250 nan 0.000 0.484 160 V N 4.062 124.112 119.914 0.226 0.000 2.427 160 V HA 0.185 4.304 4.120 -0.001 0.000 0.286 160 V C -0.311 175.843 176.094 0.101 0.000 1.034 160 V CA -0.541 61.867 62.300 0.179 0.000 0.893 160 V CB 1.629 33.592 31.823 0.233 0.000 0.982 160 V HN 0.838 nan 8.190 nan 0.000 0.452 161 S N 2.542 118.288 115.700 0.078 0.000 2.608 161 S HA 0.309 4.778 4.470 -0.001 0.000 0.291 161 S C -0.326 174.300 174.600 0.043 0.000 1.146 161 S CA -0.545 57.686 58.200 0.052 0.000 1.043 161 S CB 1.416 64.641 63.200 0.041 0.000 1.037 161 S HN 0.848 nan 8.310 nan 0.000 0.520 162 D N 1.716 122.136 120.400 0.032 0.000 2.435 162 D HA 0.205 4.844 4.640 -0.001 0.000 0.230 162 D C 0.827 177.134 176.300 0.012 0.000 1.215 162 D CA -0.177 53.837 54.000 0.022 0.000 0.947 162 D CB -0.193 40.616 40.800 0.015 0.000 1.048 162 D HN 0.425 nan 8.370 nan 0.000 0.512 163 I N 2.773 123.350 120.570 0.010 0.000 2.202 163 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 163 I C 2.538 178.646 176.117 -0.015 0.000 1.091 163 I CA 0.580 61.879 61.300 -0.002 0.000 1.368 163 I CB -0.011 37.989 38.000 0.001 0.000 1.058 163 I HN 0.303 nan 8.210 nan 0.000 0.410 164 K N 0.891 121.286 120.400 -0.007 0.000 2.032 164 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 164 K C 2.113 178.692 176.600 -0.036 0.000 1.048 164 K CA 1.786 58.065 56.287 -0.013 0.000 0.927 164 K CB -0.621 31.879 32.500 0.000 0.000 0.712 164 K HN 0.442 nan 8.250 nan 0.000 0.441 165 G N 1.210 109.995 108.800 -0.026 0.000 2.418 165 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 165 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 165 G C 1.627 176.497 174.900 -0.051 0.000 1.158 165 G CA 0.596 45.676 45.100 -0.033 0.000 0.771 165 G HN 0.212 nan 8.290 nan 0.000 0.545 166 I N 1.364 121.914 120.570 -0.033 0.000 2.315 166 I HA -0.141 4.028 4.170 -0.001 0.000 0.248 166 I C 3.269 179.333 176.117 -0.089 0.000 1.117 166 I CA 0.839 62.129 61.300 -0.017 0.000 1.404 166 I CB -0.143 37.873 38.000 0.026 0.000 1.071 166 I HN 0.238 nan 8.210 nan 0.000 0.419 167 A N 0.460 123.184 122.820 -0.160 0.000 1.940 167 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 167 A C 2.432 179.584 177.584 -0.719 0.000 1.176 167 A CA 1.848 53.640 52.037 -0.408 0.000 0.631 167 A CB -1.006 17.821 19.000 -0.288 0.000 0.814 167 A HN 0.247 nan 8.150 nan 0.000 0.446 168 V N -0.289 119.412 119.914 -0.355 0.000 2.252 168 V HA -0.292 3.827 4.120 -0.001 0.000 0.249 168 V C 2.585 178.549 176.094 -0.216 0.000 1.056 168 V CA 2.239 64.409 62.300 -0.217 0.000 1.022 168 V CB -0.952 30.814 31.823 -0.095 0.000 0.641 168 V HN 0.404 nan 8.190 nan 0.000 0.445 169 V N -1.025 118.754 119.914 -0.226 0.000 2.295 169 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 169 V C 2.553 178.449 176.094 -0.329 0.000 1.049 169 V CA 2.206 64.305 62.300 -0.335 0.000 1.024 169 V CB -0.912 30.674 31.823 -0.395 0.000 0.648 169 V HN 0.654 nan 8.190 nan 0.000 0.447 170 C N -0.172 119.065 119.300 -0.105 0.000 2.398 170 C HA -0.192 4.267 4.460 -0.001 0.000 0.276 170 C C 2.689 177.743 174.990 0.106 0.000 1.222 170 C CA 1.067 60.164 59.018 0.132 0.000 1.746 170 C CB -1.432 26.370 27.740 0.105 0.000 2.039 170 C HN 0.643 nan 8.230 nan 0.000 0.470 171 H N 0.719 119.796 119.070 0.012 0.000 2.389 171 H HA -0.059 4.496 4.556 -0.002 0.000 0.299 171 H C 2.098 177.409 175.328 -0.027 0.000 1.081 171 H CA 1.325 57.370 56.048 -0.005 0.000 1.345 171 H CB -0.680 29.073 29.762 -0.016 0.000 1.393 171 H HN 0.649 nan 8.280 nan 0.000 0.520 172 E N 0.441 120.665 120.200 0.040 0.000 2.274 172 E HA -0.043 4.306 4.350 -0.001 0.000 0.194 172 E C 1.393 177.965 176.600 -0.047 0.000 0.996 172 E CA 0.435 56.818 56.400 -0.029 0.000 0.840 172 E CB 0.199 29.841 29.700 -0.097 0.000 0.772 172 E HN 0.378 nan 8.360 nan 0.000 0.491 173 R N -0.803 119.671 120.500 -0.045 0.000 2.508 173 R HA 0.173 4.512 4.340 -0.001 0.000 0.300 173 R C 0.560 176.950 176.300 0.149 0.000 0.970 173 R CA 0.401 56.502 56.100 0.002 0.000 1.102 173 R CB 1.305 31.500 30.300 -0.175 0.000 1.246 173 R HN 0.142 nan 8.270 nan 0.000 0.539 174 G N 1.176 110.058 108.800 0.136 0.000 2.160 174 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.244 174 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.244 174 G C -0.056 174.938 174.900 0.158 0.000 1.022 174 G CA 0.172 45.350 45.100 0.129 0.000 0.741 174 G HN 0.463 nan 8.290 nan 0.000 0.508 175 A N -0.204 122.750 122.820 0.223 0.000 2.324 175 A HA 0.862 5.181 4.320 -0.001 0.000 0.330 175 A C 0.550 178.195 177.584 0.101 0.000 1.165 175 A CA -0.623 51.519 52.037 0.175 0.000 0.813 175 A CB 0.858 20.034 19.000 0.293 0.000 1.197 175 A HN 0.435 nan 8.150 nan 0.000 0.484 176 R N 0.435 120.934 120.500 -0.001 0.000 2.438 176 R HA 0.317 4.656 4.340 -0.001 0.000 0.287 176 R C -0.977 175.311 176.300 -0.021 0.000 1.077 176 R CA -0.481 55.587 56.100 -0.053 0.000 1.034 176 R CB 0.798 30.974 30.300 -0.206 0.000 0.993 176 R HN 0.550 nan 8.270 nan 0.000 0.459 177 L N 4.115 125.339 121.223 0.001 0.000 2.272 177 L HA 0.327 4.666 4.340 -0.001 0.000 0.289 177 L C -1.043 175.806 176.870 -0.035 0.000 1.032 177 L CA -0.357 54.478 54.840 -0.008 0.000 0.810 177 L CB 1.692 43.752 42.059 0.001 0.000 1.205 177 L HN 0.261 nan 8.230 nan 0.000 0.422 178 V N 5.884 125.766 119.914 -0.054 0.000 2.459 178 V HA 0.609 4.728 4.120 -0.001 0.000 0.295 178 V C -0.467 175.460 176.094 -0.277 0.000 1.029 178 V CA -0.655 61.590 62.300 -0.092 0.000 0.874 178 V CB 1.838 33.689 31.823 0.047 0.000 0.985 178 V HN 0.519 nan 8.190 nan 0.000 0.438 179 V N 3.173 122.932 119.914 -0.258 0.000 2.531 179 V HA 0.398 4.517 4.120 -0.001 0.000 0.301 179 V C -0.654 175.253 176.094 -0.312 0.000 1.034 179 V CA -0.607 61.512 62.300 -0.303 0.000 0.865 179 V CB 2.041 33.770 31.823 -0.157 0.000 0.995 179 V HN 0.901 nan 8.190 nan 0.000 0.424 180 D N 4.143 124.319 120.400 -0.374 0.000 2.380 180 D HA 0.455 5.094 4.640 -0.001 0.000 0.230 180 D C 0.549 176.742 176.300 -0.180 0.000 1.154 180 D CA -0.176 53.681 54.000 -0.238 0.000 0.859 180 D CB 1.817 42.547 40.800 -0.116 0.000 1.045 180 D HN 0.649 nan 8.370 nan 0.000 0.495 181 A N 3.231 125.879 122.820 -0.287 0.000 2.460 181 A HA 0.113 4.433 4.320 -0.001 0.000 0.258 181 A C 1.833 179.456 177.584 0.066 0.000 1.300 181 A CA -0.186 51.769 52.037 -0.136 0.000 0.913 181 A CB -0.099 18.832 19.000 -0.114 0.000 1.031 181 A HN 0.560 nan 8.150 nan 0.000 0.512 182 T N -0.129 114.482 114.554 0.095 0.000 2.653 182 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 182 T C 1.341 176.335 174.700 0.489 0.000 1.035 182 T CA 1.856 64.161 62.100 0.341 0.000 1.154 182 T CB -0.414 68.600 68.868 0.243 0.000 0.862 182 T HN 0.474 nan 8.240 nan 0.000 0.441 183 F N 1.367 121.433 119.950 0.193 0.000 2.365 183 F HA -0.008 4.518 4.527 -0.002 0.000 0.300 183 F C 2.457 178.379 175.800 0.204 0.000 1.090 183 F CA 0.729 58.873 58.000 0.239 0.000 1.408 183 F CB -0.470 38.624 39.000 0.157 0.000 1.060 183 F HN 0.163 nan 8.300 nan 0.000 0.534 184 T N -1.847 112.880 114.554 0.287 0.000 2.978 184 T HA 0.165 4.514 4.350 -0.001 0.000 0.248 184 T C 0.372 175.091 174.700 0.031 0.000 1.018 184 T CA 0.718 62.909 62.100 0.151 0.000 1.026 184 T CB -0.114 68.878 68.868 0.206 0.000 1.032 184 T HN 0.253 nan 8.240 nan 0.000 0.485 185 S N 1.351 117.120 115.700 0.116 0.000 3.461 185 S HA -0.070 4.400 4.470 -0.001 0.000 0.820 185 S C -2.701 171.916 174.600 0.029 0.000 1.142 185 S CA -0.140 58.076 58.200 0.026 0.000 1.078 185 S CB -1.238 61.833 63.200 -0.215 0.000 0.674 185 S HN 0.158 nan 8.310 nan 0.000 0.333 186 P HA 0.169 nan 4.420 nan 0.000 0.237 186 P C 1.490 178.721 177.300 -0.115 0.000 1.178 186 P CA 1.021 64.097 63.100 -0.040 0.000 0.766 186 P CB -0.580 31.044 31.700 -0.127 0.000 0.876 187 C N -1.730 117.405 119.300 -0.275 0.000 2.435 187 C HA 0.011 4.470 4.460 -0.001 0.000 0.279 187 C C 2.304 177.131 174.990 -0.272 0.000 1.321 187 C CA 0.779 59.548 59.018 -0.415 0.000 1.752 187 C CB -1.880 25.341 27.740 -0.866 0.000 1.959 187 C HN 0.206 nan 8.230 nan 0.000 0.500 188 F N -1.789 118.133 119.950 -0.046 0.000 2.752 188 F HA 0.365 4.891 4.527 -0.001 0.000 0.310 188 F C 0.283 176.052 175.800 -0.052 0.000 1.097 188 F CA -0.432 57.524 58.000 -0.073 0.000 1.238 188 F CB 0.453 39.383 39.000 -0.115 0.000 1.061 188 F HN -0.023 nan 8.300 nan 0.000 0.591 189 L N 1.416 122.732 121.223 0.156 0.000 2.406 189 L HA 0.434 4.773 4.340 -0.001 0.000 0.272 189 L C -1.003 175.924 176.870 0.095 0.000 0.980 189 L CA -0.687 54.220 54.840 0.111 0.000 0.831 189 L CB 1.479 43.610 42.059 0.120 0.000 1.253 189 L HN -0.089 nan 8.230 nan 0.000 0.406 190 K N 6.511 126.951 120.400 0.067 0.000 2.540 190 K HA 0.397 4.716 4.320 -0.001 0.000 0.218 190 K C -2.083 174.543 176.600 0.044 0.000 1.017 190 K CA -1.420 54.902 56.287 0.057 0.000 1.029 190 K CB 1.452 33.976 32.500 0.041 0.000 1.348 190 K HN 0.350 nan 8.250 nan 0.000 0.508 191 P HA -0.138 nan 4.420 nan 0.000 0.218 191 P C 0.871 178.186 177.300 0.026 0.000 1.149 191 P CA 0.950 64.061 63.100 0.020 0.000 0.817 191 P CB 0.267 31.962 31.700 -0.008 0.000 0.785 192 L N -0.414 120.827 121.223 0.030 0.000 2.191 192 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 192 L C 1.947 178.835 176.870 0.030 0.000 1.103 192 L CA 1.470 56.328 54.840 0.030 0.000 0.769 192 L CB -0.975 41.099 42.059 0.026 0.000 0.908 192 L HN 0.107 nan 8.230 nan 0.000 0.438 193 E N 0.173 120.390 120.200 0.028 0.000 2.427 193 E HA -0.057 4.292 4.350 -0.001 0.000 0.196 193 E C 1.819 178.438 176.600 0.032 0.000 1.028 193 E CA 0.491 56.907 56.400 0.026 0.000 0.864 193 E CB 0.135 29.848 29.700 0.022 0.000 0.813 193 E HN 0.529 nan 8.360 nan 0.000 0.514 194 L N -0.590 120.656 121.223 0.037 0.000 2.640 194 L HA 0.249 4.588 4.340 -0.001 0.000 0.230 194 L C 1.270 178.178 176.870 0.064 0.000 1.123 194 L CA 0.266 55.129 54.840 0.039 0.000 0.900 194 L CB 0.553 42.627 42.059 0.025 0.000 1.146 194 L HN 0.275 nan 8.230 nan 0.000 0.484 195 G N -0.244 108.615 108.800 0.098 0.000 2.184 195 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.206 195 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.206 195 G C 0.416 175.440 174.900 0.207 0.000 0.995 195 G CA -0.163 45.069 45.100 0.220 0.000 0.651 195 G HN 0.401 nan 8.290 nan 0.000 0.511 196 A N 0.336 123.210 122.820 0.091 0.000 2.425 196 A HA 0.539 4.858 4.320 -0.001 0.000 0.242 196 A C 1.140 178.761 177.584 0.062 0.000 1.077 196 A CA 0.887 52.959 52.037 0.058 0.000 0.781 196 A CB 0.299 19.303 19.000 0.006 0.000 1.020 196 A HN 0.212 nan 8.150 nan 0.000 0.494 197 D N 0.154 120.575 120.400 0.036 0.000 2.271 197 D HA 0.145 4.785 4.640 -0.001 0.000 0.206 197 D C 0.040 176.334 176.300 -0.011 0.000 0.967 197 D CA 1.284 55.282 54.000 -0.003 0.000 0.867 197 D CB 0.260 41.032 40.800 -0.048 0.000 0.960 197 D HN 0.497 nan 8.370 nan 0.000 0.509 198 I N 0.421 120.987 120.570 -0.008 0.000 2.607 198 I HA 0.403 4.572 4.170 -0.001 0.000 0.290 198 I C -1.087 175.031 176.117 0.002 0.000 1.129 198 I CA -0.848 60.463 61.300 0.019 0.000 1.042 198 I CB 2.507 40.531 38.000 0.040 0.000 1.242 198 I HN -0.238 nan 8.210 nan 0.000 0.421 199 A N 6.818 129.652 122.820 0.022 0.000 2.343 199 A HA 0.936 5.255 4.320 -0.001 0.000 0.316 199 A C -1.083 176.501 177.584 -0.001 0.000 1.104 199 A CA -0.430 51.597 52.037 -0.017 0.000 0.768 199 A CB 1.312 20.330 19.000 0.030 0.000 1.213 199 A HN 0.619 nan 8.150 nan 0.000 0.456 200 L N -0.269 120.876 121.223 -0.130 0.000 2.359 200 L HA 0.838 5.177 4.340 -0.001 0.000 0.256 200 L C -0.723 175.947 176.870 -0.332 0.000 1.026 200 L CA -0.524 54.286 54.840 -0.049 0.000 0.828 200 L CB 1.727 43.814 42.059 0.047 0.000 1.406 200 L HN 0.669 nan 8.230 nan 0.000 0.413 201 H N -0.578 118.563 119.070 0.119 0.000 2.930 201 H HA 0.343 4.898 4.556 -0.002 0.000 0.371 201 H C -1.172 174.229 175.328 0.121 0.000 1.169 201 H CA -0.777 55.344 56.048 0.122 0.000 1.157 201 H CB 2.308 32.152 29.762 0.137 0.000 1.789 201 H HN 0.796 nan 8.280 nan 0.000 0.547 202 S N 1.691 117.509 115.700 0.197 0.000 2.414 202 S HA 0.075 4.545 4.470 -0.001 0.000 0.290 202 S C 1.273 175.978 174.600 0.176 0.000 1.160 202 S CA -0.549 57.732 58.200 0.134 0.000 1.069 202 S CB -0.139 63.073 63.200 0.020 0.000 1.012 202 S HN 0.422 nan 8.310 nan 0.000 0.510 203 V N 5.478 125.505 119.914 0.188 0.000 2.759 203 V HA -0.112 4.007 4.120 -0.001 0.000 0.256 203 V C 2.354 178.491 176.094 0.072 0.000 1.080 203 V CA 1.921 64.318 62.300 0.162 0.000 1.101 203 V CB -0.895 31.042 31.823 0.190 0.000 0.698 203 V HN 0.911 nan 8.190 nan 0.000 0.477 204 S N -0.332 115.393 115.700 0.042 0.000 2.441 204 S HA -0.199 4.270 4.470 -0.001 0.000 0.242 204 S C 1.552 176.132 174.600 -0.034 0.000 1.018 204 S CA 1.266 59.466 58.200 -0.001 0.000 0.988 204 S CB -0.161 63.032 63.200 -0.011 0.000 0.778 204 S HN 0.540 nan 8.310 nan 0.000 0.498 205 K N 0.595 120.974 120.400 -0.036 0.000 4.047 205 K HA 0.302 4.621 4.320 -0.001 0.000 0.172 205 K C 1.557 178.063 176.600 -0.156 0.000 1.146 205 K CA 0.183 56.375 56.287 -0.158 0.000 1.760 205 K CB -1.205 31.201 32.500 -0.157 0.000 2.442 205 K HN 0.223 nan 8.250 nan 0.000 0.539 206 Y N 1.291 121.577 120.300 -0.024 0.000 2.181 206 Y HA -0.079 4.471 4.550 -0.001 0.000 0.288 206 Y C 2.420 178.324 175.900 0.006 0.000 1.146 206 Y CA 1.012 59.088 58.100 -0.041 0.000 1.164 206 Y CB -0.498 37.918 38.460 -0.073 0.000 0.982 206 Y HN 0.143 nan 8.280 nan 0.000 0.515 207 I N 0.018 120.686 120.570 0.164 0.000 2.127 207 I HA -0.363 3.806 4.170 -0.001 0.000 0.241 207 I C 2.306 178.502 176.117 0.133 0.000 1.075 207 I CA 1.945 63.318 61.300 0.122 0.000 1.334 207 I CB -0.407 37.659 38.000 0.110 0.000 1.040 207 I HN 0.258 nan 8.210 nan 0.000 0.405 208 N N 0.449 119.210 118.700 0.100 0.000 2.106 208 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 208 N C 1.497 177.123 175.510 0.194 0.000 1.029 208 N CA 2.066 55.166 53.050 0.084 0.000 0.848 208 N CB -0.107 38.389 38.487 0.015 0.000 1.007 208 N HN 0.403 nan 8.380 nan 0.000 0.423 209 G N -1.641 107.227 108.800 0.114 0.000 2.234 209 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 209 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 209 G C 0.538 175.386 174.900 -0.086 0.000 0.987 209 G CA 0.945 46.078 45.100 0.054 0.000 0.625 209 G HN 0.605 nan 8.290 nan 0.000 0.532 210 H N -0.325 118.741 119.070 -0.006 0.000 2.672 210 H HA 0.452 5.007 4.556 -0.001 0.000 0.277 210 H C 1.893 177.212 175.328 -0.015 0.000 1.074 210 H CA 0.623 56.668 56.048 -0.006 0.000 1.173 210 H CB 0.550 30.304 29.762 -0.012 0.000 1.558 210 H HN 1.190 nan 8.280 nan 0.000 0.539 211 G N 1.901 110.727 108.800 0.043 0.000 2.225 211 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.267 211 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.267 211 G C 0.314 175.228 174.900 0.025 0.000 1.024 211 G CA 0.952 46.058 45.100 0.010 0.000 0.784 211 G HN 0.621 nan 8.290 nan 0.000 0.507 212 D N -1.825 118.597 120.400 0.037 0.000 2.539 212 D HA 0.378 5.017 4.640 -0.001 0.000 0.232 212 D C 0.318 176.625 176.300 0.011 0.000 1.256 212 D CA 0.007 54.023 54.000 0.027 0.000 0.810 212 D CB 0.514 41.337 40.800 0.038 0.000 1.090 212 D HN 0.441 nan 8.370 nan 0.000 0.519 213 V N 0.776 120.691 119.914 0.002 0.000 2.888 213 V HA 0.417 4.536 4.120 -0.001 0.000 0.309 213 V C -0.557 175.532 176.094 -0.009 0.000 1.114 213 V CA -0.870 61.422 62.300 -0.013 0.000 0.940 213 V CB 2.695 34.491 31.823 -0.044 0.000 1.021 213 V HN 0.052 nan 8.190 nan 0.000 0.426 214 I N 2.912 123.480 120.570 -0.002 0.000 2.336 214 I HA 0.809 4.978 4.170 -0.001 0.000 0.292 214 I C 0.589 176.717 176.117 0.017 0.000 0.991 214 I CA 0.050 61.355 61.300 0.009 0.000 1.227 214 I CB 1.698 39.709 38.000 0.018 0.000 1.366 214 I HN 0.814 nan 8.210 nan 0.000 0.466 215 G N 3.405 112.227 108.800 0.035 0.000 2.623 215 G HA2 0.693 4.652 3.960 -0.001 0.000 0.290 215 G HA3 0.693 4.652 3.960 -0.001 0.000 0.290 215 G C -1.456 173.529 174.900 0.141 0.000 1.437 215 G CA -0.583 44.560 45.100 0.071 0.000 0.798 215 G HN 0.797 nan 8.290 nan 0.000 0.488 216 G N -1.904 107.043 108.800 0.246 0.000 2.672 216 G HA2 0.814 4.773 3.960 -0.001 0.000 0.292 216 G HA3 0.814 4.773 3.960 -0.001 0.000 0.292 216 G C -1.768 173.426 174.900 0.491 0.000 1.375 216 G CA -0.476 44.818 45.100 0.323 0.000 0.890 216 G HN 1.596 nan 8.290 nan 0.000 0.476 217 V N -0.437 119.763 119.914 0.475 0.000 3.012 217 V HA 0.849 4.968 4.120 -0.001 0.000 0.307 217 V C -1.010 175.342 176.094 0.429 0.000 1.166 217 V CA -0.477 62.116 62.300 0.490 0.000 0.974 217 V CB 2.244 34.283 31.823 0.360 0.000 1.040 217 V HN 1.147 nan 8.190 nan 0.000 0.428 218 S N 3.535 119.508 115.700 0.455 0.000 2.547 218 S HA 0.837 5.306 4.470 -0.001 0.000 0.281 218 S C -0.943 173.805 174.600 0.246 0.000 1.118 218 S CA -0.339 58.058 58.200 0.329 0.000 0.947 218 S CB 1.896 65.313 63.200 0.362 0.000 1.053 218 S HN 0.945 nan 8.310 nan 0.000 0.482 219 S N 2.367 118.170 115.700 0.173 0.000 2.521 219 S HA 0.851 5.320 4.470 -0.001 0.000 0.295 219 S C -0.667 173.994 174.600 0.102 0.000 1.098 219 S CA -0.642 57.629 58.200 0.117 0.000 0.999 219 S CB 1.652 64.902 63.200 0.084 0.000 1.034 219 S HN 1.018 nan 8.310 nan 0.000 0.483 220 A N 1.711 124.585 122.820 0.091 0.000 2.355 220 A HA 0.608 4.927 4.320 -0.001 0.000 0.324 220 A C 0.844 178.455 177.584 0.044 0.000 1.117 220 A CA -0.755 51.328 52.037 0.076 0.000 0.785 220 A CB 1.027 20.095 19.000 0.113 0.000 1.254 220 A HN 0.873 nan 8.150 nan 0.000 0.453 221 K N 0.344 120.758 120.400 0.024 0.000 2.211 221 K HA -0.067 4.252 4.320 -0.001 0.000 0.203 221 K C 0.662 177.265 176.600 0.006 0.000 1.050 221 K CA 1.780 58.072 56.287 0.008 0.000 0.945 221 K CB -0.072 32.424 32.500 -0.006 0.000 0.732 221 K HN 0.854 nan 8.250 nan 0.000 0.451 222 T N -4.080 110.483 114.554 0.015 0.000 2.912 222 T HA 0.566 4.915 4.350 -0.001 0.000 0.288 222 T C 0.847 175.569 174.700 0.037 0.000 1.030 222 T CA -0.509 61.601 62.100 0.017 0.000 1.020 222 T CB 1.910 70.784 68.868 0.009 0.000 1.056 222 T HN 0.029 nan 8.240 nan 0.000 0.480 223 A N 0.949 123.785 122.820 0.027 0.000 1.902 223 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 223 A C 2.177 179.792 177.584 0.050 0.000 1.181 223 A CA 1.795 53.851 52.037 0.031 0.000 0.623 223 A CB -1.059 17.949 19.000 0.013 0.000 0.818 223 A HN 1.029 nan 8.150 nan 0.000 0.443 224 E N -0.278 119.952 120.200 0.050 0.000 2.058 224 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 224 E C 1.287 177.968 176.600 0.136 0.000 0.997 224 E CA 1.624 58.066 56.400 0.069 0.000 0.801 224 E CB -0.146 29.588 29.700 0.056 0.000 0.746 224 E HN 0.542 nan 8.360 nan 0.000 0.450 225 D N 0.214 120.711 120.400 0.161 0.000 2.117 225 D HA -0.125 4.514 4.640 -0.001 0.000 0.198 225 D C 1.880 178.367 176.300 0.313 0.000 0.982 225 D CA 0.535 54.718 54.000 0.305 0.000 0.828 225 D CB -0.200 40.704 40.800 0.173 0.000 0.967 225 D HN 0.205 nan 8.370 nan 0.000 0.464 226 I N 0.841 121.525 120.570 0.190 0.000 2.394 226 I HA -0.149 4.020 4.170 -0.001 0.000 0.251 226 I C 2.000 178.207 176.117 0.149 0.000 1.136 226 I CA 0.763 62.165 61.300 0.170 0.000 1.425 226 I CB -0.333 37.733 38.000 0.110 0.000 1.079 226 I HN -0.079 nan 8.210 nan 0.000 0.425 227 A N -0.932 121.960 122.820 0.120 0.000 1.933 227 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 227 A C 2.344 180.012 177.584 0.139 0.000 1.175 227 A CA 2.367 54.466 52.037 0.102 0.000 0.628 227 A CB -1.294 17.739 19.000 0.055 0.000 0.814 227 A HN 0.443 nan 8.150 nan 0.000 0.444 228 T N 0.289 114.924 114.554 0.134 0.000 2.737 228 T HA -0.080 4.269 4.350 -0.001 0.000 0.265 228 T C 1.799 176.557 174.700 0.097 0.000 1.038 228 T CA 1.462 63.617 62.100 0.092 0.000 1.144 228 T CB -0.409 68.469 68.868 0.016 0.000 0.866 228 T HN 0.417 nan 8.240 nan 0.000 0.434 229 I N 0.849 121.483 120.570 0.107 0.000 2.151 229 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 229 I C 2.532 178.814 176.117 0.275 0.000 1.080 229 I CA 1.523 62.929 61.300 0.177 0.000 1.339 229 I CB -0.279 37.893 38.000 0.286 0.000 1.039 229 I HN 0.198 nan 8.210 nan 0.000 0.409 230 K N -0.075 120.457 120.400 0.220 0.000 2.148 230 K HA -0.185 4.134 4.320 -0.001 0.000 0.204 230 K C 2.111 178.828 176.600 0.194 0.000 1.050 230 K CA 1.416 57.804 56.287 0.169 0.000 0.942 230 K CB -0.273 32.288 32.500 0.103 0.000 0.724 230 K HN 0.212 nan 8.250 nan 0.000 0.446 231 F N 0.559 120.554 119.950 0.075 0.000 2.102 231 F HA -0.298 4.229 4.527 -0.001 0.000 0.298 231 F C 2.321 178.165 175.800 0.074 0.000 1.105 231 F CA 1.368 59.403 58.000 0.058 0.000 1.239 231 F CB -0.248 38.777 39.000 0.040 0.000 0.991 231 F HN 0.009 nan 8.300 nan 0.000 0.474 232 Y N 1.062 121.379 120.300 0.029 0.000 2.128 232 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 232 Y C 2.810 178.684 175.900 -0.043 0.000 1.154 232 Y CA 2.254 60.315 58.100 -0.065 0.000 1.149 232 Y CB -0.599 37.843 38.460 -0.028 0.000 0.976 232 Y HN -0.002 nan 8.280 nan 0.000 0.505 233 R N 0.887 121.518 120.500 0.218 0.000 2.103 233 R HA -0.254 4.085 4.340 -0.001 0.000 0.242 233 R C 2.450 178.737 176.300 -0.021 0.000 1.142 233 R CA 2.117 58.325 56.100 0.179 0.000 0.960 233 R CB -0.376 30.051 30.300 0.212 0.000 0.858 233 R HN 0.397 nan 8.270 nan 0.000 0.439 234 K N -0.252 120.102 120.400 -0.077 0.000 2.147 234 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 234 K C 0.709 177.202 176.600 -0.179 0.000 1.049 234 K CA 2.049 58.272 56.287 -0.107 0.000 0.936 234 K CB 0.101 32.523 32.500 -0.130 0.000 0.722 234 K HN 0.204 nan 8.250 nan 0.000 0.446 235 D N -0.459 119.752 120.400 -0.316 0.000 2.338 235 D HA 0.061 4.700 4.640 -0.001 0.000 0.208 235 D C 1.537 177.640 176.300 -0.327 0.000 0.997 235 D CA 0.876 54.677 54.000 -0.332 0.000 0.880 235 D CB 0.319 40.856 40.800 -0.438 0.000 0.980 235 D HN 0.320 nan 8.370 nan 0.000 0.509 236 A N 0.079 122.642 122.820 -0.428 0.000 2.030 236 A HA 0.401 4.720 4.320 -0.001 0.000 0.215 236 A C 1.807 179.307 177.584 -0.140 0.000 1.164 236 A CA 1.305 53.120 52.037 -0.369 0.000 0.697 236 A CB -0.202 18.442 19.000 -0.593 0.000 0.827 236 A HN 0.236 nan 8.150 nan 0.000 0.457 237 G N -0.686 108.071 108.800 -0.070 0.000 2.136 237 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.242 237 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.242 237 G C 0.377 175.309 174.900 0.054 0.000 0.989 237 G CA 0.604 45.702 45.100 -0.004 0.000 0.682 237 G HN 1.183 nan 8.290 nan 0.000 0.522 238 S N 0.417 116.196 115.700 0.131 0.000 2.494 238 S HA 0.648 5.117 4.470 -0.001 0.000 0.312 238 S C 0.581 175.307 174.600 0.209 0.000 1.121 238 S CA -0.511 57.807 58.200 0.197 0.000 1.068 238 S CB -0.179 63.190 63.200 0.282 0.000 1.141 238 S HN 0.469 nan 8.310 nan 0.000 0.527 239 L N 4.549 125.833 121.223 0.102 0.000 2.330 239 L HA 0.579 4.918 4.340 -0.001 0.000 0.271 239 L C 0.252 177.147 176.870 0.041 0.000 1.013 239 L CA -0.791 54.072 54.840 0.037 0.000 0.816 239 L CB 1.817 43.880 42.059 0.006 0.000 1.287 239 L HN 0.534 nan 8.230 nan 0.000 0.435 240 M N 2.366 121.973 119.600 0.011 0.000 2.146 240 M HA 0.459 4.938 4.480 -0.001 0.000 0.357 240 M C 0.108 176.409 176.300 0.001 0.000 1.261 240 M CA -0.250 55.056 55.300 0.011 0.000 1.106 240 M CB 1.151 33.752 32.600 0.001 0.000 1.612 240 M HN 0.749 nan 8.290 nan 0.000 0.470 241 A N 6.992 129.812 122.820 0.001 0.000 2.445 241 A HA 0.344 4.663 4.320 -0.001 0.000 0.242 241 A C -2.044 175.550 177.584 0.016 0.000 1.075 241 A CA -1.235 50.803 52.037 0.002 0.000 0.777 241 A CB -0.448 18.552 19.000 -0.001 0.000 1.013 241 A HN 0.758 nan 8.150 nan 0.000 0.493 242 P HA -0.194 nan 4.420 nan 0.000 0.215 242 P C 1.630 178.979 177.300 0.083 0.000 1.153 242 P CA 1.685 64.828 63.100 0.072 0.000 0.853 242 P CB -0.069 31.674 31.700 0.072 0.000 0.788 243 M N -0.076 119.549 119.600 0.041 0.000 2.117 243 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 243 M C 1.203 177.572 176.300 0.115 0.000 1.065 243 M CA 1.912 57.249 55.300 0.061 0.000 1.114 243 M CB -1.297 31.309 32.600 0.009 0.000 1.361 243 M HN -0.255 nan 8.290 nan 0.000 0.408 244 D N 0.159 120.582 120.400 0.038 0.000 2.144 244 D HA -0.044 4.595 4.640 -0.001 0.000 0.199 244 D C 1.996 178.243 176.300 -0.087 0.000 0.984 244 D CA 1.683 55.672 54.000 -0.017 0.000 0.834 244 D CB -0.393 40.383 40.800 -0.040 0.000 0.955 244 D HN 0.516 nan 8.370 nan 0.000 0.465 245 A N 0.292 123.077 122.820 -0.058 0.000 1.930 245 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 245 A C 2.084 179.647 177.584 -0.034 0.000 1.175 245 A CA 0.915 52.874 52.037 -0.130 0.000 0.627 245 A CB -0.966 18.041 19.000 0.011 0.000 0.815 245 A HN 0.285 nan 8.150 nan 0.000 0.443 246 F N 0.795 120.716 119.950 -0.048 0.000 2.095 246 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 246 F C 1.820 177.582 175.800 -0.062 0.000 1.104 246 F CA 1.929 59.922 58.000 -0.012 0.000 1.232 246 F CB -0.315 38.690 39.000 0.007 0.000 0.987 246 F HN 0.143 nan 8.300 nan 0.000 0.475 247 L N -0.634 120.529 121.223 -0.101 0.000 2.093 247 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 247 L C 2.619 179.317 176.870 -0.286 0.000 1.085 247 L CA 1.217 55.906 54.840 -0.252 0.000 0.755 247 L CB -1.041 40.977 42.059 -0.069 0.000 0.904 247 L HN 0.306 nan 8.230 nan 0.000 0.435 248 C N -0.323 118.789 119.300 -0.313 0.000 2.440 248 C HA -0.079 4.380 4.460 -0.001 0.000 0.278 248 C C 3.138 177.997 174.990 -0.217 0.000 1.295 248 C CA 0.610 59.388 59.018 -0.399 0.000 1.738 248 C CB -1.014 26.156 27.740 -0.950 0.000 1.987 248 C HN 0.605 nan 8.230 nan 0.000 0.492 249 A N 0.458 123.185 122.820 -0.155 0.000 1.930 249 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 249 A C 2.294 179.817 177.584 -0.103 0.000 1.175 249 A CA 1.641 53.708 52.037 0.048 0.000 0.627 249 A CB -0.613 18.418 19.000 0.050 0.000 0.815 249 A HN 0.643 nan 8.150 nan 0.000 0.443 250 R N -0.585 119.740 120.500 -0.292 0.000 2.073 250 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 250 R C 2.283 178.448 176.300 -0.225 0.000 1.134 250 R CA 1.559 57.456 56.100 -0.339 0.000 0.952 250 R CB -0.685 29.268 30.300 -0.578 0.000 0.850 250 R HN 0.458 nan 8.270 nan 0.000 0.433 251 G N 0.731 109.407 108.800 -0.208 0.000 2.422 251 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.218 251 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.218 251 G C 1.426 176.360 174.900 0.056 0.000 1.146 251 G CA 0.718 45.779 45.100 -0.066 0.000 0.769 251 G HN 0.319 nan 8.290 nan 0.000 0.547 252 M N 0.179 119.805 119.600 0.043 0.000 2.374 252 M HA 0.022 4.502 4.480 -0.001 0.000 0.264 252 M C 2.080 178.395 176.300 0.024 0.000 1.067 252 M CA 0.909 56.250 55.300 0.069 0.000 1.103 252 M CB 0.040 32.718 32.600 0.130 0.000 1.402 252 M HN -0.001 nan 8.290 nan 0.000 0.444 253 K N -0.214 120.182 120.400 -0.007 0.000 2.211 253 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 253 K C 1.601 178.204 176.600 0.004 0.000 1.047 253 K CA 1.861 58.136 56.287 -0.020 0.000 0.935 253 K CB -1.076 31.394 32.500 -0.050 0.000 0.728 253 K HN 0.521 nan 8.250 nan 0.000 0.452 254 T N -1.718 112.856 114.554 0.034 0.000 3.134 254 T HA 0.148 4.497 4.350 -0.001 0.000 0.260 254 T C 1.502 176.232 174.700 0.050 0.000 1.027 254 T CA -0.346 61.783 62.100 0.050 0.000 0.913 254 T CB 0.025 68.943 68.868 0.083 0.000 1.046 254 T HN -0.061 nan 8.240 nan 0.000 0.553 255 L N 2.216 123.462 121.223 0.038 0.000 2.017 255 L HA 0.170 4.509 4.340 -0.001 0.000 0.208 255 L C -0.959 175.893 176.870 -0.029 0.000 1.073 255 L CA 1.847 56.701 54.840 0.022 0.000 0.745 255 L CB -1.079 40.979 42.059 -0.002 0.000 0.894 255 L HN 0.094 nan 8.230 nan 0.000 0.432 256 P HA -0.156 nan 4.420 nan 0.000 0.215 256 P C 1.942 179.226 177.300 -0.026 0.000 1.157 256 P CA 1.318 64.373 63.100 -0.074 0.000 0.863 256 P CB -0.076 31.597 31.700 -0.045 0.000 0.787 257 I N -0.497 120.075 120.570 0.003 0.000 2.315 257 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 257 I C 2.150 178.276 176.117 0.015 0.000 1.117 257 I CA 1.381 62.691 61.300 0.018 0.000 1.404 257 I CB -0.528 37.482 38.000 0.018 0.000 1.071 257 I HN -0.226 nan 8.210 nan 0.000 0.419 258 R N -0.622 119.887 120.500 0.016 0.000 2.083 258 R HA -0.163 4.176 4.340 -0.001 0.000 0.237 258 R C 2.121 178.473 176.300 0.086 0.000 1.137 258 R CA 1.651 57.750 56.100 -0.003 0.000 0.951 258 R CB -0.474 29.863 30.300 0.061 0.000 0.851 258 R HN 0.305 nan 8.270 nan 0.000 0.434 259 M N 0.697 120.367 119.600 0.116 0.000 2.229 259 M HA -0.155 4.324 4.480 -0.001 0.000 0.264 259 M C 2.217 178.685 176.300 0.279 0.000 1.063 259 M CA 1.458 56.839 55.300 0.135 0.000 1.114 259 M CB -0.840 31.560 32.600 -0.333 0.000 1.387 259 M HN 0.241 nan 8.290 nan 0.000 0.420 260 Q N 0.461 120.378 119.800 0.196 0.000 2.084 260 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 260 Q C 1.991 178.090 176.000 0.166 0.000 0.978 260 Q CA 1.482 57.425 55.803 0.234 0.000 0.844 260 Q CB -0.011 28.811 28.738 0.139 0.000 0.898 260 Q HN 0.490 nan 8.270 nan 0.000 0.426 261 I N 0.190 120.812 120.570 0.086 0.000 2.286 261 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 261 I C 2.345 178.507 176.117 0.074 0.000 1.104 261 I CA 0.835 62.153 61.300 0.031 0.000 1.397 261 I CB -0.466 37.499 38.000 -0.058 0.000 1.072 261 I HN 0.304 nan 8.210 nan 0.000 0.417 262 H N 0.278 119.430 119.070 0.137 0.000 2.319 262 H HA -0.246 4.309 4.556 -0.002 0.000 0.297 262 H C 2.241 177.679 175.328 0.184 0.000 1.097 262 H CA 2.122 58.273 56.048 0.172 0.000 1.285 262 H CB -0.417 29.462 29.762 0.196 0.000 1.368 262 H HN 0.360 nan 8.280 nan 0.000 0.495 263 M N 0.755 120.560 119.600 0.341 0.000 2.065 263 M HA -0.186 4.294 4.480 -0.001 0.000 0.259 263 M C 2.019 178.425 176.300 0.177 0.000 1.069 263 M CA 1.842 57.291 55.300 0.249 0.000 1.110 263 M CB 0.018 32.700 32.600 0.136 0.000 1.328 263 M HN 0.175 nan 8.290 nan 0.000 0.405 264 E N 0.238 120.519 120.200 0.134 0.000 2.051 264 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 264 E C 1.703 178.349 176.600 0.076 0.000 0.991 264 E CA 1.780 58.227 56.400 0.079 0.000 0.799 264 E CB -0.264 29.471 29.700 0.059 0.000 0.748 264 E HN 0.681 nan 8.360 nan 0.000 0.449 265 N N -0.119 118.644 118.700 0.106 0.000 2.120 265 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 265 N C 2.026 177.625 175.510 0.148 0.000 1.024 265 N CA 0.741 53.854 53.050 0.106 0.000 0.852 265 N CB -0.159 38.399 38.487 0.119 0.000 1.003 265 N HN 0.136 nan 8.380 nan 0.000 0.424 266 G N 1.276 110.211 108.800 0.224 0.000 2.422 266 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.218 266 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.218 266 G C 1.524 176.463 174.900 0.065 0.000 1.146 266 G CA 0.389 45.682 45.100 0.322 0.000 0.769 266 G HN 0.138 nan 8.290 nan 0.000 0.547 267 L N -0.377 120.809 121.223 -0.061 0.000 2.109 267 L HA 0.045 4.384 4.340 -0.001 0.000 0.207 267 L C 2.941 179.673 176.870 -0.231 0.000 1.086 267 L CA 1.006 55.629 54.840 -0.363 0.000 0.760 267 L CB -0.178 41.731 42.059 -0.251 0.000 0.910 267 L HN 0.143 nan 8.230 nan 0.000 0.437 268 K N -0.584 119.770 120.400 -0.078 0.000 2.057 268 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 268 K C 2.000 178.619 176.600 0.032 0.000 1.050 268 K CA 1.115 57.386 56.287 -0.026 0.000 0.935 268 K CB -0.151 32.349 32.500 0.001 0.000 0.715 268 K HN 0.076 nan 8.250 nan 0.000 0.439 269 V N 1.302 121.261 119.914 0.076 0.000 2.358 269 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 269 V C 2.320 178.523 176.094 0.180 0.000 1.047 269 V CA 2.014 64.426 62.300 0.187 0.000 1.035 269 V CB -0.675 31.312 31.823 0.274 0.000 0.658 269 V HN 0.358 nan 8.190 nan 0.000 0.452 270 A N -0.123 122.668 122.820 -0.049 0.000 1.908 270 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 270 A C 2.297 179.779 177.584 -0.170 0.000 1.181 270 A CA 2.141 54.004 52.037 -0.289 0.000 0.627 270 A CB -0.443 18.033 19.000 -0.874 0.000 0.818 270 A HN 0.559 nan 8.150 nan 0.000 0.445 271 K N -1.568 118.743 120.400 -0.149 0.000 2.057 271 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 271 K C 1.798 178.389 176.600 -0.014 0.000 1.050 271 K CA 1.431 57.660 56.287 -0.096 0.000 0.935 271 K CB -0.351 32.095 32.500 -0.089 0.000 0.715 271 K HN 0.555 nan 8.250 nan 0.000 0.439 272 F N 1.984 121.894 119.950 -0.066 0.000 2.069 272 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 272 F C 1.774 177.562 175.800 -0.019 0.000 1.113 272 F CA 1.422 59.405 58.000 -0.028 0.000 1.214 272 F CB -0.170 38.816 39.000 -0.023 0.000 0.978 272 F HN -0.113 nan 8.300 nan 0.000 0.474 273 L N 0.216 121.279 121.223 -0.266 0.000 2.046 273 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 273 L C 2.519 179.236 176.870 -0.255 0.000 1.077 273 L CA 1.886 56.485 54.840 -0.402 0.000 0.747 273 L CB -0.899 40.976 42.059 -0.306 0.000 0.896 273 L HN 0.265 nan 8.230 nan 0.000 0.432 274 E N 0.418 120.527 120.200 -0.152 0.000 2.160 274 E HA -0.277 4.072 4.350 -0.001 0.000 0.195 274 E C 1.912 178.451 176.600 -0.101 0.000 0.991 274 E CA 1.391 57.735 56.400 -0.094 0.000 0.810 274 E CB 0.173 29.823 29.700 -0.083 0.000 0.742 274 E HN 0.571 nan 8.360 nan 0.000 0.466 275 Q N -0.691 119.024 119.800 -0.143 0.000 2.360 275 Q HA 0.029 4.368 4.340 -0.001 0.000 0.202 275 Q C 0.266 176.166 176.000 -0.166 0.000 0.915 275 Q CA 0.416 56.143 55.803 -0.127 0.000 0.943 275 Q CB -0.020 28.659 28.738 -0.098 0.000 1.064 275 Q HN 0.161 nan 8.270 nan 0.000 0.511 276 H N 1.781 120.653 119.070 -0.330 0.000 2.548 276 H HA 0.055 4.610 4.556 -0.001 0.000 0.331 276 H C 0.692 175.916 175.328 -0.173 0.000 1.093 276 H CA 0.276 56.128 56.048 -0.326 0.000 1.367 276 H CB 1.244 30.684 29.762 -0.537 0.000 1.455 276 H HN 0.515 nan 8.280 nan 0.000 0.519 277 E N 4.405 124.420 120.200 -0.308 0.000 2.171 277 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 277 E C 0.687 177.321 176.600 0.058 0.000 0.997 277 E CA 1.017 57.346 56.400 -0.120 0.000 0.810 277 E CB 0.197 29.784 29.700 -0.188 0.000 0.738 277 E HN 0.524 nan 8.360 nan 0.000 0.467 278 K N 0.073 120.645 120.400 0.287 0.000 2.366 278 K HA 0.033 4.352 4.320 -0.001 0.000 0.198 278 K C 0.580 177.258 176.600 0.130 0.000 1.044 278 K CA 0.241 56.645 56.287 0.197 0.000 0.973 278 K CB 0.373 32.992 32.500 0.197 0.000 0.767 278 K HN 0.214 nan 8.250 nan 0.000 0.475 279 I N 1.394 122.035 120.570 0.117 0.000 2.336 279 I HA 0.027 4.196 4.170 -0.001 0.000 0.292 279 I C 1.574 177.746 176.117 0.092 0.000 0.991 279 I CA -0.197 61.164 61.300 0.102 0.000 1.227 279 I CB 1.515 39.529 38.000 0.024 0.000 1.366 279 I HN -0.285 nan 8.210 nan 0.000 0.466 280 V N 5.457 125.442 119.914 0.118 0.000 2.446 280 V HA 0.041 4.161 4.120 -0.001 0.000 0.244 280 V C 0.866 177.016 176.094 0.092 0.000 1.039 280 V CA 1.229 63.583 62.300 0.090 0.000 1.045 280 V CB -0.181 31.696 31.823 0.088 0.000 0.681 280 V HN 0.772 nan 8.190 nan 0.000 0.459 281 K N -0.873 119.607 120.400 0.134 0.000 2.568 281 K HA 0.570 4.889 4.320 -0.001 0.000 0.273 281 K C -2.136 174.590 176.600 0.210 0.000 0.951 281 K CA -0.472 55.900 56.287 0.142 0.000 0.854 281 K CB 2.756 35.338 32.500 0.137 0.000 1.424 281 K HN -0.111 nan 8.250 nan 0.000 0.427 282 V N 2.870 122.904 119.914 0.199 0.000 2.483 282 V HA 0.322 4.441 4.120 -0.001 0.000 0.297 282 V C -0.959 175.283 176.094 0.247 0.000 1.027 282 V CA -0.996 61.459 62.300 0.258 0.000 0.855 282 V CB 1.601 33.513 31.823 0.148 0.000 0.995 282 V HN 0.671 nan 8.190 nan 0.000 0.424 283 N N 3.493 122.372 118.700 0.298 0.000 3.083 283 N HA 0.236 4.975 4.740 -0.001 0.000 0.260 283 N C -0.610 174.766 175.510 -0.223 0.000 1.163 283 N CA -0.131 53.015 53.050 0.159 0.000 1.060 283 N CB -0.144 38.536 38.487 0.321 0.000 1.345 283 N HN 0.692 nan 8.380 nan 0.000 0.515 284 H N 2.170 120.902 119.070 -0.564 0.000 2.589 284 H HA 0.290 4.845 4.556 -0.001 0.000 0.335 284 H C -2.038 172.774 175.328 -0.861 0.000 1.019 284 H CA -2.075 53.565 56.048 -0.680 0.000 1.213 284 H CB 2.201 31.460 29.762 -0.837 0.000 1.472 284 H HN 0.182 nan 8.280 nan 0.000 0.508 285 P HA -0.037 nan 4.420 nan 0.000 0.228 285 P C 1.064 178.272 177.300 -0.154 0.000 1.151 285 P CA 0.969 63.852 63.100 -0.363 0.000 0.770 285 P CB 0.082 31.721 31.700 -0.101 0.000 0.786 286 G N -0.450 108.088 108.800 -0.437 0.000 2.880 286 G HA2 0.113 4.073 3.960 -0.001 0.000 0.209 286 G HA3 0.113 4.073 3.960 -0.001 0.000 0.209 286 G C 0.601 175.166 174.900 -0.559 0.000 1.157 286 G CA -0.179 44.398 45.100 -0.872 0.000 0.779 286 G HN 0.206 nan 8.290 nan 0.000 0.539 287 L N 0.689 121.644 121.223 -0.446 0.000 2.349 287 L HA 0.235 4.575 4.340 -0.001 0.000 0.275 287 L C 1.287 177.839 176.870 -0.531 0.000 1.115 287 L CA -0.400 54.184 54.840 -0.426 0.000 0.820 287 L CB 1.381 43.293 42.059 -0.245 0.000 1.135 287 L HN 0.169 nan 8.230 nan 0.000 0.445 288 E N 0.833 120.727 120.200 -0.509 0.000 2.267 288 E HA -0.186 4.163 4.350 -0.001 0.000 0.197 288 E C 1.826 178.361 176.600 -0.109 0.000 0.998 288 E CA 1.406 57.589 56.400 -0.361 0.000 0.830 288 E CB 0.144 29.736 29.700 -0.181 0.000 0.751 288 E HN 0.810 nan 8.360 nan 0.000 0.491 289 S N 0.197 115.858 115.700 -0.066 0.000 2.481 289 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 289 S C 0.530 175.182 174.600 0.086 0.000 0.996 289 S CA -0.116 58.090 58.200 0.010 0.000 0.942 289 S CB -0.184 63.024 63.200 0.013 0.000 0.768 289 S HN 0.147 nan 8.310 nan 0.000 0.520 290 F N 4.213 124.137 119.950 -0.044 0.000 2.427 290 F HA 0.490 5.016 4.527 -0.001 0.000 0.352 290 F C -2.696 173.143 175.800 0.066 0.000 1.100 290 F CA -2.815 55.197 58.000 0.019 0.000 1.191 290 F CB 0.481 39.497 39.000 0.026 0.000 1.128 290 F HN -0.047 nan 8.300 nan 0.000 0.533 291 P HA 0.251 nan 4.420 nan 0.000 0.271 291 P C 0.309 177.418 177.300 -0.318 0.000 1.216 291 P CA 0.862 63.747 63.100 -0.358 0.000 0.771 291 P CB 0.823 32.291 31.700 -0.387 0.000 0.864 292 G N 1.851 110.623 108.800 -0.047 0.000 2.176 292 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.253 292 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.253 292 G C 1.250 176.288 174.900 0.231 0.000 0.979 292 G CA 0.461 45.605 45.100 0.074 0.000 0.641 292 G HN 0.731 nan 8.290 nan 0.000 0.530 293 H N 0.890 120.087 119.070 0.213 0.000 2.353 293 H HA -0.128 4.427 4.556 -0.001 0.000 0.298 293 H C 2.086 177.509 175.328 0.159 0.000 1.103 293 H CA 2.089 58.269 56.048 0.220 0.000 1.293 293 H CB 0.106 29.969 29.762 0.169 0.000 1.372 293 H HN 0.442 nan 8.280 nan 0.000 0.501 294 D N 0.409 120.797 120.400 -0.019 0.000 2.117 294 D HA -0.106 4.534 4.640 -0.001 0.000 0.197 294 D C 2.473 178.734 176.300 -0.064 0.000 0.987 294 D CA 0.987 54.933 54.000 -0.091 0.000 0.829 294 D CB -0.231 40.570 40.800 0.002 0.000 0.961 294 D HN 0.475 nan 8.370 nan 0.000 0.460 295 I N 0.941 121.511 120.570 0.000 0.000 2.202 295 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 295 I C 2.449 178.584 176.117 0.029 0.000 1.091 295 I CA 0.983 62.294 61.300 0.018 0.000 1.368 295 I CB -0.192 37.832 38.000 0.039 0.000 1.058 295 I HN -0.084 nan 8.210 nan 0.000 0.410 296 A N 1.574 124.441 122.820 0.078 0.000 1.908 296 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 296 A C 2.345 179.970 177.584 0.068 0.000 1.181 296 A CA 2.253 54.374 52.037 0.139 0.000 0.627 296 A CB -0.661 18.524 19.000 0.308 0.000 0.818 296 A HN 0.549 nan 8.150 nan 0.000 0.445 297 K N -0.355 120.032 120.400 -0.021 0.000 2.211 297 K HA -0.069 4.250 4.320 -0.001 0.000 0.203 297 K C 1.710 178.265 176.600 -0.075 0.000 1.050 297 K CA 1.616 57.860 56.287 -0.072 0.000 0.945 297 K CB -0.146 32.236 32.500 -0.196 0.000 0.732 297 K HN 0.384 nan 8.250 nan 0.000 0.451 298 K N 0.387 120.755 120.400 -0.055 0.000 2.137 298 K HA 0.008 4.328 4.320 -0.001 0.000 0.202 298 K C 2.003 178.588 176.600 -0.026 0.000 1.052 298 K CA 1.046 57.312 56.287 -0.036 0.000 0.961 298 K CB 0.237 32.723 32.500 -0.024 0.000 0.741 298 K HN 0.252 nan 8.250 nan 0.000 0.452 299 Q N -0.481 119.309 119.800 -0.017 0.000 2.384 299 Q HA 0.184 4.523 4.340 -0.001 0.000 0.207 299 Q C 0.275 176.270 176.000 -0.008 0.000 0.904 299 Q CA 0.275 56.076 55.803 -0.003 0.000 0.933 299 Q CB 0.611 29.357 28.738 0.013 0.000 1.077 299 Q HN 0.224 nan 8.270 nan 0.000 0.522 300 M N -0.450 119.125 119.600 -0.042 0.000 2.716 300 M HA 0.275 4.754 4.480 -0.001 0.000 0.307 300 M C 0.331 176.545 176.300 -0.144 0.000 1.223 300 M CA -0.383 54.875 55.300 -0.070 0.000 0.871 300 M CB 1.871 34.414 32.600 -0.095 0.000 1.739 300 M HN -0.132 nan 8.290 nan 0.000 0.475 301 T N -2.378 112.114 114.554 -0.103 0.000 3.134 301 T HA 0.579 4.928 4.350 -0.001 0.000 0.260 301 T C 0.389 174.862 174.700 -0.377 0.000 1.027 301 T CA 0.032 62.058 62.100 -0.123 0.000 0.913 301 T CB -0.072 68.821 68.868 0.041 0.000 1.046 301 T HN 0.979 nan 8.240 nan 0.000 0.553 302 G N 0.041 108.389 108.800 -0.754 0.000 2.321 302 G HA2 0.486 4.445 3.960 -0.001 0.000 0.296 302 G HA3 0.486 4.445 3.960 -0.001 0.000 0.296 302 G C -2.380 171.726 174.900 -1.323 0.000 1.287 302 G CA -1.074 43.128 45.100 -1.497 0.000 0.846 302 G HN 0.217 nan 8.290 nan 0.000 0.508 303 Y N -0.658 119.270 120.300 -0.620 0.000 2.524 303 Y HA 0.642 5.191 4.550 -0.002 0.000 0.347 303 Y C 0.944 176.843 175.900 -0.002 0.000 1.005 303 Y CA -0.234 57.780 58.100 -0.143 0.000 1.025 303 Y CB 2.081 40.525 38.460 -0.026 0.000 1.275 303 Y HN 0.895 nan 8.280 nan 0.000 0.460 304 G N 0.108 109.006 108.800 0.163 0.000 2.611 304 G HA2 0.366 4.325 3.960 -0.001 0.000 0.273 304 G HA3 0.366 4.325 3.960 -0.001 0.000 0.273 304 G C 0.248 175.201 174.900 0.088 0.000 1.305 304 G CA -0.151 44.930 45.100 -0.032 0.000 1.010 304 G HN 0.752 nan 8.290 nan 0.000 0.509 305 S N -1.838 113.950 115.700 0.148 0.000 2.754 305 S HA 0.283 4.752 4.470 -0.001 0.000 0.247 305 S C 0.177 174.945 174.600 0.279 0.000 1.031 305 S CA -0.374 58.008 58.200 0.303 0.000 1.014 305 S CB 0.353 63.775 63.200 0.369 0.000 0.918 305 S HN 0.415 nan 8.310 nan 0.000 0.519 306 T N 3.458 118.049 114.554 0.061 0.000 2.767 306 T HA 0.707 5.056 4.350 -0.001 0.000 0.284 306 T C -0.680 174.036 174.700 0.028 0.000 0.973 306 T CA -0.476 61.529 62.100 -0.158 0.000 0.996 306 T CB 0.367 68.846 68.868 -0.649 0.000 0.927 306 T HN 0.524 nan 8.240 nan 0.000 0.456 307 F N 1.266 121.215 119.950 -0.000 0.000 2.779 307 F HA 0.802 5.329 4.527 -0.001 0.000 0.316 307 F C -2.066 173.823 175.800 0.148 0.000 1.164 307 F CA -1.774 56.264 58.000 0.064 0.000 0.924 307 F CB 1.199 40.188 39.000 -0.019 0.000 1.348 307 F HN 0.521 nan 8.300 nan 0.000 0.467 308 L N 2.104 123.509 121.223 0.304 0.000 2.341 308 L HA 0.870 5.209 4.340 -0.001 0.000 0.267 308 L C -1.589 175.505 176.870 0.373 0.000 1.009 308 L CA -0.923 54.004 54.840 0.144 0.000 0.819 308 L CB 2.177 44.289 42.059 0.089 0.000 1.323 308 L HN 0.820 nan 8.230 nan 0.000 0.425 309 F N 0.305 120.335 119.950 0.133 0.000 2.629 309 F HA 0.622 5.148 4.527 -0.001 0.000 0.316 309 F C -0.936 174.928 175.800 0.106 0.000 1.081 309 F CA -0.903 57.191 58.000 0.156 0.000 0.954 309 F CB 1.357 40.465 39.000 0.180 0.000 1.337 309 F HN 0.503 nan 8.300 nan 0.000 0.474 310 E N 3.057 123.420 120.200 0.271 0.000 2.133 310 E HA 0.369 4.718 4.350 -0.001 0.000 0.274 310 E C -0.846 175.874 176.600 0.200 0.000 0.930 310 E CA -0.904 55.587 56.400 0.151 0.000 0.770 310 E CB 1.024 30.802 29.700 0.130 0.000 1.104 310 E HN 0.588 nan 8.360 nan 0.000 0.403 311 M N 2.983 122.673 119.600 0.149 0.000 2.219 311 M HA 0.231 4.710 4.480 -0.001 0.000 0.280 311 M C 0.884 177.246 176.300 0.104 0.000 1.189 311 M CA -0.024 55.364 55.300 0.146 0.000 1.010 311 M CB 0.283 32.956 32.600 0.121 0.000 1.422 311 M HN 0.461 nan 8.290 nan 0.000 0.504 312 K N 0.227 120.677 120.400 0.084 0.000 2.366 312 K HA 0.015 4.334 4.320 -0.001 0.000 0.198 312 K C 0.196 176.836 176.600 0.066 0.000 1.044 312 K CA 0.432 56.758 56.287 0.066 0.000 0.973 312 K CB 0.157 32.686 32.500 0.048 0.000 0.767 312 K HN 0.790 nan 8.250 nan 0.000 0.475 313 S N -1.962 113.783 115.700 0.075 0.000 2.595 313 S HA 0.147 4.616 4.470 -0.001 0.000 0.270 313 S C 0.190 174.867 174.600 0.128 0.000 1.145 313 S CA -1.019 57.240 58.200 0.098 0.000 0.825 313 S CB 0.188 63.428 63.200 0.067 0.000 1.107 313 S HN 0.103 nan 8.310 nan 0.000 0.461 314 F N 1.714 121.684 119.950 0.034 0.000 2.126 314 F HA -0.079 4.447 4.527 -0.002 0.000 0.299 314 F C 2.077 177.868 175.800 -0.014 0.000 1.096 314 F CA 2.265 60.279 58.000 0.024 0.000 1.255 314 F CB -0.192 38.824 39.000 0.027 0.000 0.997 314 F HN 0.770 nan 8.300 nan 0.000 0.479 315 E N 0.775 120.837 120.200 -0.230 0.000 2.077 315 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 315 E C 2.288 178.749 176.600 -0.232 0.000 0.989 315 E CA 1.345 57.559 56.400 -0.309 0.000 0.800 315 E CB -0.655 28.983 29.700 -0.103 0.000 0.746 315 E HN 0.512 nan 8.360 nan 0.000 0.452 316 A N 0.870 123.620 122.820 -0.117 0.000 1.933 316 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 316 A C 2.348 179.894 177.584 -0.065 0.000 1.175 316 A CA 1.816 53.816 52.037 -0.063 0.000 0.628 316 A CB -0.799 18.199 19.000 -0.003 0.000 0.814 316 A HN 0.288 nan 8.150 nan 0.000 0.444 317 A N 0.311 123.074 122.820 -0.095 0.000 1.877 317 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 317 A C 2.137 179.622 177.584 -0.165 0.000 1.186 317 A CA 2.078 54.068 52.037 -0.078 0.000 0.620 317 A CB -0.498 18.492 19.000 -0.016 0.000 0.822 317 A HN 0.626 nan 8.150 nan 0.000 0.443 318 K N -0.004 120.172 120.400 -0.373 0.000 2.057 318 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 318 K C 2.104 178.632 176.600 -0.121 0.000 1.049 318 K CA 1.902 57.978 56.287 -0.351 0.000 0.931 318 K CB -0.241 31.885 32.500 -0.622 0.000 0.714 318 K HN 0.385 nan 8.250 nan 0.000 0.440 319 K N 0.467 120.823 120.400 -0.074 0.000 2.057 319 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 319 K C 2.231 178.933 176.600 0.171 0.000 1.049 319 K CA 1.325 57.657 56.287 0.076 0.000 0.931 319 K CB -0.197 32.284 32.500 -0.031 0.000 0.714 319 K HN 0.200 nan 8.250 nan 0.000 0.440 320 L N 1.111 122.378 121.223 0.074 0.000 1.970 320 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 320 L C 2.150 179.086 176.870 0.110 0.000 1.071 320 L CA 1.867 56.769 54.840 0.103 0.000 0.751 320 L CB -0.388 41.741 42.059 0.116 0.000 0.889 320 L HN 0.267 nan 8.230 nan 0.000 0.432 321 M N -0.951 118.684 119.600 0.057 0.000 2.279 321 M HA -0.187 4.292 4.480 -0.001 0.000 0.264 321 M C 1.605 177.903 176.300 -0.004 0.000 1.062 321 M CA 1.604 56.921 55.300 0.029 0.000 1.099 321 M CB -0.268 32.326 32.600 -0.010 0.000 1.394 321 M HN 0.357 nan 8.290 nan 0.000 0.426 322 E N -1.474 118.710 120.200 -0.028 0.000 2.479 322 E HA -0.026 4.323 4.350 -0.001 0.000 0.193 322 E C 0.013 176.371 176.600 -0.403 0.000 1.049 322 E CA 0.297 56.583 56.400 -0.190 0.000 0.870 322 E CB 0.221 29.774 29.700 -0.244 0.000 0.944 322 E HN 0.584 nan 8.360 nan 0.000 0.492 323 H N -0.500 118.572 119.070 0.004 0.000 2.575 323 H HA 0.268 4.823 4.556 -0.001 0.000 0.256 323 H C -0.641 174.698 175.328 0.017 0.000 1.162 323 H CA -0.188 55.867 56.048 0.013 0.000 0.969 323 H CB 0.372 30.145 29.762 0.018 0.000 1.796 323 H HN -0.087 nan 8.280 nan 0.000 0.607 324 L N 0.300 121.559 121.223 0.060 0.000 2.334 324 L HA 0.357 4.696 4.340 -0.001 0.000 0.275 324 L C 0.695 177.580 176.870 0.025 0.000 1.036 324 L CA -0.465 54.404 54.840 0.050 0.000 0.807 324 L CB 1.841 43.927 42.059 0.045 0.000 1.231 324 L HN 0.045 nan 8.230 nan 0.000 0.438 325 K N 0.817 121.232 120.400 0.025 0.000 2.370 325 K HA 0.127 4.446 4.320 -0.001 0.000 0.194 325 K C 1.169 177.775 176.600 0.009 0.000 1.070 325 K CA 0.262 56.557 56.287 0.014 0.000 0.998 325 K CB 0.618 33.128 32.500 0.017 0.000 0.911 325 K HN 0.396 nan 8.250 nan 0.000 0.533 326 V N 0.087 120.007 119.914 0.010 0.000 2.627 326 V HA 0.018 4.137 4.120 -0.001 0.000 0.239 326 V C 0.787 176.887 176.094 0.009 0.000 1.077 326 V CA 0.059 62.362 62.300 0.006 0.000 1.103 326 V CB 0.071 31.895 31.823 0.002 0.000 0.802 326 V HN 0.153 nan 8.190 nan 0.000 0.482 327 C N 2.044 121.353 119.300 0.015 0.000 2.657 327 C HA 0.351 4.810 4.460 -0.001 0.000 0.420 327 C C 0.893 175.890 174.990 0.012 0.000 1.323 327 C CA -0.070 58.959 59.018 0.019 0.000 1.894 327 C CB -0.816 26.944 27.740 0.032 0.000 2.681 327 C HN 0.473 nan 8.230 nan 0.000 0.613 328 T N 3.922 118.481 114.554 0.008 0.000 2.771 328 T HA 0.345 4.694 4.350 -0.001 0.000 0.281 328 T C -0.231 174.471 174.700 0.004 0.000 0.982 328 T CA -0.325 61.777 62.100 0.003 0.000 0.978 328 T CB 0.924 69.792 68.868 0.000 0.000 0.930 328 T HN 0.500 nan 8.240 nan 0.000 0.447 329 L N 4.289 125.514 121.223 0.002 0.000 2.456 329 L HA 0.578 4.917 4.340 -0.001 0.000 0.277 329 L C -0.036 176.840 176.870 0.010 0.000 1.124 329 L CA 0.576 55.420 54.840 0.007 0.000 0.880 329 L CB -1.121 40.938 42.059 -0.001 0.000 1.192 329 L HN 0.885 nan 8.230 nan 0.000 0.463 330 A N 3.839 126.668 122.820 0.016 0.000 2.581 330 A HA 0.570 4.889 4.320 -0.001 0.000 0.294 330 A C -0.705 176.893 177.584 0.024 0.000 1.035 330 A CA -0.231 51.817 52.037 0.018 0.000 0.684 330 A CB 0.403 19.407 19.000 0.008 0.000 1.282 330 A HN 1.050 nan 8.150 nan 0.000 0.417 331 V N -0.239 119.694 119.914 0.033 0.000 3.596 331 V HA 0.885 5.004 4.120 -0.001 0.000 0.288 331 V C 0.679 176.785 176.094 0.021 0.000 1.021 331 V CA 0.628 62.955 62.300 0.045 0.000 1.020 331 V CB 0.795 32.660 31.823 0.070 0.000 1.243 331 V HN 2.934 nan 8.190 nan 0.000 0.433 332 S N -0.361 115.354 115.700 0.025 0.000 4.024 332 S HA 0.002 4.471 4.470 -0.001 0.000 0.651 332 S C -0.977 173.583 174.600 -0.068 0.000 1.390 332 S CA 0.596 58.783 58.200 -0.021 0.000 1.539 332 S CB -1.182 61.996 63.200 -0.037 0.000 0.334 332 S HN 2.569 nan 8.310 nan 0.000 1.574 333 L N -1.562 119.570 121.223 -0.151 0.000 2.838 333 L HA 0.835 5.174 4.340 -0.001 0.000 0.266 333 L C 0.856 177.437 176.870 -0.482 0.000 1.040 333 L CA 0.016 54.690 54.840 -0.276 0.000 0.906 333 L CB 0.936 42.818 42.059 -0.295 0.000 1.501 333 L HN 2.228 nan 8.230 nan 0.000 0.407 334 G N -0.737 107.602 108.800 -0.768 0.000 2.136 334 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.242 334 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.242 334 G C 0.156 174.681 174.900 -0.626 0.000 0.989 334 G CA 0.137 44.350 45.100 -1.477 0.000 0.682 334 G HN 0.949 nan 8.290 nan 0.000 0.522 335 C N -0.076 119.047 119.300 -0.295 0.000 2.362 335 C HA 0.597 5.056 4.460 -0.001 0.000 0.363 335 C C 2.626 177.635 174.990 0.031 0.000 1.220 335 C CA 0.110 59.060 59.018 -0.113 0.000 2.379 335 C CB 0.840 28.527 27.740 -0.088 0.000 2.351 335 C HN 1.122 nan 8.230 nan 0.000 0.582 336 V N 1.213 121.100 119.914 -0.044 0.000 2.594 336 V HA -0.006 4.113 4.120 -0.001 0.000 0.253 336 V C 0.767 176.859 176.094 -0.003 0.000 1.069 336 V CA 1.856 64.128 62.300 -0.047 0.000 1.082 336 V CB -1.025 30.679 31.823 -0.198 0.000 0.680 336 V HN 0.922 nan 8.190 nan 0.000 0.469 337 D N -0.259 120.139 120.400 -0.004 0.000 2.268 337 D HA 0.230 4.869 4.640 -0.001 0.000 0.249 337 D C -0.428 175.884 176.300 0.019 0.000 1.008 337 D CA -0.442 53.561 54.000 0.006 0.000 0.939 337 D CB 1.611 42.408 40.800 -0.005 0.000 1.170 337 D HN 0.136 nan 8.370 nan 0.000 0.468 338 T N 1.290 115.859 114.554 0.024 0.000 2.794 338 T HA 0.372 4.721 4.350 -0.001 0.000 0.296 338 T C 0.252 174.956 174.700 0.007 0.000 0.949 338 T CA -0.350 61.767 62.100 0.027 0.000 1.101 338 T CB 0.268 69.157 68.868 0.036 0.000 0.905 338 T HN 0.180 nan 8.240 nan 0.000 0.516 339 L N 3.693 124.910 121.223 -0.009 0.000 2.322 339 L HA 0.751 5.090 4.340 -0.001 0.000 0.269 339 L C -0.367 176.495 176.870 -0.013 0.000 1.012 339 L CA -1.079 53.752 54.840 -0.015 0.000 0.815 339 L CB 1.861 43.900 42.059 -0.034 0.000 1.295 339 L HN 0.542 nan 8.230 nan 0.000 0.438 340 I N 1.325 121.894 120.570 -0.000 0.000 2.752 340 I HA 0.404 4.573 4.170 -0.001 0.000 0.295 340 I C -1.530 174.596 176.117 0.015 0.000 1.219 340 I CA -0.033 61.270 61.300 0.005 0.000 1.030 340 I CB 2.507 40.528 38.000 0.034 0.000 1.259 340 I HN 0.883 nan 8.210 nan 0.000 0.423 341 E N 4.780 124.988 120.200 0.014 0.000 2.454 341 E HA 0.364 4.713 4.350 -0.001 0.000 0.279 341 E C -1.651 174.999 176.600 0.083 0.000 1.029 341 E CA -0.811 55.622 56.400 0.056 0.000 0.831 341 E CB 1.144 30.881 29.700 0.062 0.000 1.405 341 E HN 0.525 nan 8.360 nan 0.000 0.463 342 H N 1.101 120.177 119.070 0.010 0.000 2.683 342 H HA 0.272 4.827 4.556 -0.002 0.000 0.270 342 H C -2.030 173.324 175.328 0.042 0.000 1.201 342 H CA -2.313 53.748 56.048 0.021 0.000 1.277 342 H CB 1.307 31.113 29.762 0.073 0.000 1.400 342 H HN 0.304 nan 8.280 nan 0.000 0.504 343 P HA -0.182 nan 4.420 nan 0.000 0.216 343 P C 1.404 178.614 177.300 -0.150 0.000 1.153 343 P CA 1.944 64.987 63.100 -0.095 0.000 0.858 343 P CB 0.201 31.813 31.700 -0.146 0.000 0.789 344 A N -0.137 122.442 122.820 -0.402 0.000 1.908 344 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 344 A C 2.175 179.697 177.584 -0.102 0.000 1.181 344 A CA 2.559 54.434 52.037 -0.270 0.000 0.627 344 A CB -1.390 17.408 19.000 -0.337 0.000 0.818 344 A HN 0.379 nan 8.150 nan 0.000 0.445 345 S N -2.750 112.947 115.700 -0.005 0.000 2.539 345 S HA 0.450 4.919 4.470 -0.001 0.000 0.221 345 S C 1.131 175.792 174.600 0.102 0.000 0.987 345 S CA 0.361 58.638 58.200 0.129 0.000 0.929 345 S CB 0.034 63.398 63.200 0.273 0.000 0.832 345 S HN 0.473 nan 8.310 nan 0.000 0.492 346 M N 1.174 120.822 119.600 0.080 0.000 3.130 346 M HA 0.173 4.652 4.480 -0.001 0.000 0.164 346 M C 2.206 178.534 176.300 0.048 0.000 1.938 346 M CA 0.886 56.230 55.300 0.072 0.000 1.581 346 M CB -0.647 32.012 32.600 0.099 0.000 1.028 346 M HN 0.246 nan 8.290 nan 0.000 0.599 347 T N -1.665 112.940 114.554 0.086 0.000 2.929 347 T HA -0.106 4.244 4.350 -0.001 0.000 0.271 347 T C 1.140 175.744 174.700 -0.160 0.000 1.085 347 T CA 1.280 63.415 62.100 0.060 0.000 1.125 347 T CB -0.467 68.536 68.868 0.224 0.000 0.874 347 T HN 0.404 nan 8.240 nan 0.000 0.494 348 H N -0.816 118.213 119.070 -0.068 0.000 2.916 348 H HA 0.594 5.149 4.556 -0.001 0.000 0.262 348 H C 2.038 177.311 175.328 -0.092 0.000 1.178 348 H CA 0.200 56.188 56.048 -0.101 0.000 1.090 348 H CB 0.547 30.258 29.762 -0.086 0.000 1.657 348 H HN 0.470 nan 8.280 nan 0.000 0.601 349 A N 0.967 123.785 122.820 -0.004 0.000 2.070 349 A HA 0.014 4.333 4.320 -0.001 0.000 0.220 349 A C 2.259 179.814 177.584 -0.049 0.000 1.159 349 A CA 1.379 53.403 52.037 -0.020 0.000 0.656 349 A CB -0.191 18.803 19.000 -0.010 0.000 0.800 349 A HN 0.338 nan 8.150 nan 0.000 0.453 350 A N -0.777 121.993 122.820 -0.085 0.000 2.275 350 A HA 0.442 4.762 4.320 -0.001 0.000 0.212 350 A C 0.644 178.166 177.584 -0.104 0.000 1.201 350 A CA -0.011 51.966 52.037 -0.100 0.000 0.843 350 A CB -0.201 18.725 19.000 -0.124 0.000 0.873 350 A HN 0.192 nan 8.150 nan 0.000 0.492 351 V N 2.695 122.557 119.914 -0.087 0.000 2.446 351 V HA 0.128 4.247 4.120 -0.001 0.000 0.276 351 V C -2.135 173.932 176.094 -0.045 0.000 1.030 351 V CA -1.267 60.995 62.300 -0.063 0.000 1.033 351 V CB 0.436 32.260 31.823 0.001 0.000 0.993 351 V HN 0.281 nan 8.190 nan 0.000 0.477 352 P HA -0.019 nan 4.420 nan 0.000 0.263 352 P C 0.886 178.169 177.300 -0.029 0.000 1.168 352 P CA 0.133 63.208 63.100 -0.041 0.000 0.759 352 P CB 0.516 32.193 31.700 -0.040 0.000 0.782 353 E N 2.922 123.105 120.200 -0.030 0.000 2.114 353 E HA -0.260 4.089 4.350 -0.001 0.000 0.199 353 E C 1.463 178.052 176.600 -0.020 0.000 1.008 353 E CA 2.157 58.542 56.400 -0.026 0.000 0.810 353 E CB -0.845 28.839 29.700 -0.027 0.000 0.739 353 E HN 0.711 nan 8.360 nan 0.000 0.456 354 N N 0.299 118.989 118.700 -0.018 0.000 2.166 354 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 354 N C 1.973 177.479 175.510 -0.007 0.000 1.019 354 N CA 1.206 54.249 53.050 -0.012 0.000 0.856 354 N CB -0.408 38.072 38.487 -0.011 0.000 0.993 354 N HN 0.135 nan 8.380 nan 0.000 0.426 355 I N 0.349 120.915 120.570 -0.007 0.000 2.353 355 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 355 I C 2.705 178.823 176.117 0.002 0.000 1.119 355 I CA 0.681 61.982 61.300 0.002 0.000 1.417 355 I CB -0.340 37.662 38.000 0.003 0.000 1.078 355 I HN 0.328 nan 8.210 nan 0.000 0.421 356 M N 1.342 120.939 119.600 -0.004 0.000 2.106 356 M HA -0.268 4.212 4.480 -0.001 0.000 0.259 356 M C 2.398 178.686 176.300 -0.020 0.000 1.068 356 M CA 1.973 57.266 55.300 -0.012 0.000 1.100 356 M CB -0.787 31.801 32.600 -0.020 0.000 1.351 356 M HN 0.184 nan 8.290 nan 0.000 0.404 357 R N 0.031 120.522 120.500 -0.015 0.000 2.073 357 R HA -0.148 4.191 4.340 -0.001 0.000 0.229 357 R C 2.164 178.459 176.300 -0.008 0.000 1.120 357 R CA 1.541 57.633 56.100 -0.013 0.000 0.967 357 R CB -0.109 30.184 30.300 -0.012 0.000 0.862 357 R HN 0.223 nan 8.270 nan 0.000 0.436 358 K N 0.795 121.192 120.400 -0.004 0.000 2.057 358 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 358 K C 1.991 178.592 176.600 0.002 0.000 1.049 358 K CA 1.666 57.954 56.287 0.002 0.000 0.931 358 K CB 0.039 32.544 32.500 0.008 0.000 0.714 358 K HN 0.287 nan 8.250 nan 0.000 0.440 359 Q N -1.416 118.382 119.800 -0.004 0.000 2.378 359 Q HA 0.072 4.411 4.340 -0.001 0.000 0.205 359 Q C 0.686 176.672 176.000 -0.024 0.000 0.954 359 Q CA 0.696 56.490 55.803 -0.014 0.000 0.901 359 Q CB 0.326 29.047 28.738 -0.029 0.000 0.981 359 Q HN 0.510 nan 8.270 nan 0.000 0.483 360 G N 1.523 110.310 108.800 -0.021 0.000 2.176 360 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 360 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 360 G C -0.040 174.839 174.900 -0.035 0.000 1.024 360 G CA -0.093 44.997 45.100 -0.017 0.000 0.755 360 G HN 0.302 nan 8.290 nan 0.000 0.507 361 I N 2.076 122.609 120.570 -0.062 0.000 2.337 361 I HA 0.448 4.617 4.170 -0.001 0.000 0.291 361 I C 1.033 177.106 176.117 -0.074 0.000 1.046 361 I CA 0.328 61.572 61.300 -0.094 0.000 1.324 361 I CB 1.091 39.003 38.000 -0.147 0.000 1.409 361 I HN 0.325 nan 8.210 nan 0.000 0.494 362 T N 2.777 117.291 114.554 -0.065 0.000 2.926 362 T HA 0.458 4.808 4.350 -0.001 0.000 0.289 362 T C -2.268 172.410 174.700 -0.036 0.000 1.054 362 T CA -2.022 60.055 62.100 -0.038 0.000 1.015 362 T CB 1.948 70.815 68.868 -0.002 0.000 1.167 362 T HN 0.173 nan 8.240 nan 0.000 0.526 363 P HA 0.086 nan 4.420 nan 0.000 0.230 363 P C 0.663 178.191 177.300 0.380 0.000 1.158 363 P CA 0.640 63.848 63.100 0.179 0.000 0.769 363 P CB 0.016 31.754 31.700 0.064 0.000 0.807 364 E N -0.939 119.375 120.200 0.191 0.000 2.481 364 E HA 0.063 4.412 4.350 -0.001 0.000 0.195 364 E C 0.449 177.105 176.600 0.093 0.000 1.047 364 E CA 0.180 56.681 56.400 0.168 0.000 0.867 364 E CB -0.361 29.406 29.700 0.111 0.000 0.858 364 E HN 0.284 nan 8.360 nan 0.000 0.513 365 L N 0.805 122.044 121.223 0.027 0.000 2.326 365 L HA 0.348 4.687 4.340 -0.001 0.000 0.278 365 L C -0.328 176.448 176.870 -0.156 0.000 1.092 365 L CA -0.774 54.012 54.840 -0.089 0.000 0.810 365 L CB 1.111 43.109 42.059 -0.101 0.000 1.153 365 L HN -0.189 nan 8.230 nan 0.000 0.439 366 V N 3.367 123.030 119.914 -0.417 0.000 2.604 366 V HA 0.459 4.578 4.120 -0.001 0.000 0.305 366 V C -0.130 175.614 176.094 -0.584 0.000 1.043 366 V CA -0.719 61.273 62.300 -0.514 0.000 0.888 366 V CB 2.111 33.458 31.823 -0.794 0.000 0.995 366 V HN 0.701 nan 8.190 nan 0.000 0.429 367 R N 3.922 124.253 120.500 -0.281 0.000 2.393 367 R HA 0.686 5.025 4.340 -0.001 0.000 0.310 367 R C -1.321 174.880 176.300 -0.166 0.000 0.968 367 R CA -0.512 55.473 56.100 -0.193 0.000 0.867 367 R CB 1.464 31.735 30.300 -0.048 0.000 1.124 367 R HN 0.781 nan 8.270 nan 0.000 0.450 368 I N 2.246 122.672 120.570 -0.241 0.000 2.474 368 I HA 0.235 4.404 4.170 -0.001 0.000 0.294 368 I C -0.915 175.048 176.117 -0.257 0.000 1.005 368 I CA -0.357 60.822 61.300 -0.202 0.000 1.113 368 I CB 2.129 40.058 38.000 -0.119 0.000 1.289 368 I HN 0.567 nan 8.210 nan 0.000 0.436 369 S N 6.822 122.443 115.700 -0.132 0.000 2.601 369 S HA 0.432 4.901 4.470 -0.001 0.000 0.312 369 S C -0.738 173.860 174.600 -0.004 0.000 1.107 369 S CA -0.566 57.568 58.200 -0.109 0.000 1.129 369 S CB 0.470 63.575 63.200 -0.158 0.000 0.982 369 S HN 0.392 nan 8.310 nan 0.000 0.469 370 V N 5.423 125.396 119.914 0.098 0.000 2.555 370 V HA 0.457 4.576 4.120 -0.001 0.000 0.286 370 V C 1.480 177.744 176.094 0.283 0.000 1.044 370 V CA 0.172 62.580 62.300 0.181 0.000 1.026 370 V CB 0.764 32.746 31.823 0.265 0.000 0.981 370 V HN 0.901 nan 8.190 nan 0.000 0.480 371 G N 3.554 112.475 108.800 0.202 0.000 2.509 371 G HA2 0.442 4.401 3.960 -0.001 0.000 0.269 371 G HA3 0.442 4.401 3.960 -0.001 0.000 0.269 371 G C 0.634 175.565 174.900 0.052 0.000 1.416 371 G CA -0.309 44.917 45.100 0.210 0.000 1.052 371 G HN 0.918 nan 8.290 nan 0.000 0.542 372 I N -2.048 118.462 120.570 -0.101 0.000 3.861 372 I HA 0.364 4.533 4.170 -0.001 0.000 0.329 372 I C -0.065 176.013 176.117 -0.065 0.000 1.321 372 I CA -0.303 60.905 61.300 -0.153 0.000 1.126 372 I CB -0.175 37.669 38.000 -0.259 0.000 1.018 372 I HN 0.138 nan 8.210 nan 0.000 0.407 373 E N 2.394 122.576 120.200 -0.030 0.000 2.461 373 E HA -0.095 4.254 4.350 -0.001 0.000 0.263 373 E C 0.056 176.647 176.600 -0.016 0.000 1.143 373 E CA 0.185 56.575 56.400 -0.018 0.000 0.994 373 E CB 0.141 29.837 29.700 -0.007 0.000 0.973 373 E HN 0.421 nan 8.360 nan 0.000 0.457 374 N N 0.446 119.136 118.700 -0.016 0.000 2.411 374 N HA -0.102 4.637 4.740 -0.001 0.000 0.261 374 N C 0.670 176.169 175.510 -0.019 0.000 1.248 374 N CA 0.047 53.088 53.050 -0.016 0.000 0.885 374 N CB 0.693 39.169 38.487 -0.017 0.000 1.062 374 N HN 0.344 nan 8.380 nan 0.000 0.471 375 V N 3.292 123.196 119.914 -0.016 0.000 2.490 375 V HA -0.188 3.931 4.120 -0.001 0.000 0.250 375 V C 1.080 177.141 176.094 -0.054 0.000 1.061 375 V CA 1.936 64.224 62.300 -0.019 0.000 1.064 375 V CB -0.468 31.352 31.823 -0.005 0.000 0.670 375 V HN 0.778 nan 8.190 nan 0.000 0.461 376 D N -0.022 120.345 120.400 -0.055 0.000 2.178 376 D HA -0.139 4.500 4.640 -0.001 0.000 0.202 376 D C 1.813 178.061 176.300 -0.086 0.000 0.974 376 D CA 1.454 55.406 54.000 -0.081 0.000 0.841 376 D CB -0.254 40.512 40.800 -0.058 0.000 0.953 376 D HN 0.512 nan 8.370 nan 0.000 0.478 377 D N 0.394 120.760 120.400 -0.058 0.000 2.144 377 D HA -0.056 4.583 4.640 -0.001 0.000 0.200 377 D C 2.311 178.576 176.300 -0.059 0.000 0.978 377 D CA 0.353 54.323 54.000 -0.050 0.000 0.833 377 D CB -0.132 40.650 40.800 -0.029 0.000 0.961 377 D HN 0.288 nan 8.370 nan 0.000 0.470 378 I N 0.591 121.128 120.570 -0.056 0.000 2.202 378 I HA -0.196 3.973 4.170 -0.001 0.000 0.242 378 I C 2.400 178.452 176.117 -0.110 0.000 1.091 378 I CA 0.699 61.970 61.300 -0.049 0.000 1.368 378 I CB -0.117 37.875 38.000 -0.013 0.000 1.058 378 I HN -0.082 nan 8.210 nan 0.000 0.410 379 I N 0.810 121.263 120.570 -0.195 0.000 2.286 379 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 379 I C 2.731 178.600 176.117 -0.413 0.000 1.115 379 I CA 1.356 62.392 61.300 -0.440 0.000 1.392 379 I CB -0.399 37.252 38.000 -0.581 0.000 1.065 379 I HN 0.197 nan 8.210 nan 0.000 0.418 380 A N 0.065 122.746 122.820 -0.233 0.000 1.969 380 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 380 A C 1.972 179.508 177.584 -0.079 0.000 1.169 380 A CA 2.106 54.057 52.037 -0.143 0.000 0.635 380 A CB -0.567 18.383 19.000 -0.085 0.000 0.810 380 A HN 0.426 nan 8.150 nan 0.000 0.445 381 D N -0.070 120.291 120.400 -0.065 0.000 2.097 381 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 381 D C 1.844 178.145 176.300 0.001 0.000 0.984 381 D CA 1.205 55.195 54.000 -0.018 0.000 0.826 381 D CB -0.201 40.593 40.800 -0.010 0.000 0.973 381 D HN 0.404 nan 8.370 nan 0.000 0.460 382 L N 0.078 121.291 121.223 -0.017 0.000 2.046 382 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 382 L C 2.621 179.534 176.870 0.070 0.000 1.077 382 L CA 1.119 55.982 54.840 0.039 0.000 0.747 382 L CB -0.434 41.670 42.059 0.074 0.000 0.896 382 L HN 0.043 nan 8.230 nan 0.000 0.432 383 K N 0.345 120.778 120.400 0.055 0.000 2.057 383 K HA -0.257 4.062 4.320 -0.001 0.000 0.207 383 K C 2.204 178.872 176.600 0.114 0.000 1.049 383 K CA 1.865 58.257 56.287 0.174 0.000 0.931 383 K CB 0.046 32.616 32.500 0.117 0.000 0.714 383 K HN 0.373 nan 8.250 nan 0.000 0.440 384 Q N -0.037 119.801 119.800 0.063 0.000 2.119 384 Q HA -0.056 4.283 4.340 -0.001 0.000 0.201 384 Q C 1.769 177.807 176.000 0.064 0.000 0.972 384 Q CA 1.642 57.483 55.803 0.063 0.000 0.847 384 Q CB -0.474 28.291 28.738 0.045 0.000 0.903 384 Q HN 0.275 nan 8.270 nan 0.000 0.433 385 A N 1.095 123.952 122.820 0.063 0.000 1.897 385 A HA 0.011 4.330 4.320 -0.001 0.000 0.215 385 A C 2.172 179.778 177.584 0.036 0.000 1.181 385 A CA 1.146 53.221 52.037 0.063 0.000 0.620 385 A CB -0.708 18.349 19.000 0.094 0.000 0.821 385 A HN 0.390 nan 8.150 nan 0.000 0.443 386 L N -0.844 120.394 121.223 0.024 0.000 2.191 386 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 386 L C 1.848 178.758 176.870 0.068 0.000 1.103 386 L CA 1.240 56.073 54.840 -0.012 0.000 0.769 386 L CB -0.302 41.613 42.059 -0.240 0.000 0.908 386 L HN 0.434 nan 8.230 nan 0.000 0.438 387 E N -0.328 119.930 120.200 0.096 0.000 2.444 387 E HA 0.159 4.508 4.350 -0.001 0.000 0.191 387 E C 0.201 176.848 176.600 0.078 0.000 1.041 387 E CA -0.343 56.124 56.400 0.112 0.000 0.883 387 E CB 0.366 30.151 29.700 0.141 0.000 1.024 387 E HN 0.343 nan 8.360 nan 0.000 0.470 388 L N 1.915 123.166 121.223 0.045 0.000 2.514 388 L HA -0.048 4.291 4.340 -0.001 0.000 0.280 388 L C 1.024 177.940 176.870 0.077 0.000 1.223 388 L CA -0.085 54.781 54.840 0.043 0.000 0.864 388 L CB 0.263 42.287 42.059 -0.059 0.000 1.118 388 L HN 0.362 nan 8.230 nan 0.000 0.494 389 W N 0.000 121.272 121.300 -0.047 0.000 2.388 389 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 389 W CA 0.000 57.322 57.345 -0.039 0.000 1.226 389 W CB 0.000 29.439 29.460 -0.034 0.000 1.126 389 W HN 0.000 nan 8.180 nan 0.000 0.535