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 1uf4_1_A DATA FIRST_RESID 1 DATA SEQUENCE TRQMILAVGQ QGPIARAETR EQVVVRLLDM LTKAASRGAN FIVFPELALT DATA SEQUENCE TFFPRWHFTD EAELDSFYET EMPGPVVRPL FEKAAELGIG FNLGYAELVV DATA SEQUENCE EGGVKRRFNT SILVDKSGKI VGKYRKIHLP GHKEYEAYRP FQHLEKRYFE DATA SEQUENCE PGDLGFPVYD VDAAKMGMFI ANDRRWPEAW RVMGLRGAEI ICGGYNTPTH DATA SEQUENCE NPPVPQHDHL TSFHHLLSMQ AGSYQNGAWS AAAGKAGMEE NCMLLGHSCI DATA SEQUENCE VAPTGEIVAL TTTLEDEVIT AAVDLDRCRE LREHIFNFKQ HRQPQHYGLI DATA SEQUENCE AEL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 R N -0.528 119.966 120.500 -0.010 0.000 2.539 2 R HA 0.240 4.580 4.340 -0.000 0.000 0.342 2 R C -0.323 175.960 176.300 -0.029 0.000 0.941 2 R CA -0.158 55.937 56.100 -0.009 0.000 1.146 2 R CB 0.726 31.034 30.300 0.013 0.000 1.541 2 R HN 0.505 nan 8.270 nan 0.000 0.525 3 Q N 1.276 121.054 119.800 -0.038 0.000 2.274 3 Q HA 0.622 4.962 4.340 -0.000 0.000 0.260 3 Q C 0.155 176.107 176.000 -0.079 0.000 0.974 3 Q CA -0.182 55.585 55.803 -0.060 0.000 0.876 3 Q CB 2.690 31.407 28.738 -0.035 0.000 1.297 3 Q HN 0.115 nan 8.270 nan 0.000 0.446 4 M N -0.356 119.173 119.600 -0.118 0.000 2.895 4 M HA 0.556 5.036 4.480 -0.000 0.000 0.271 4 M C -1.815 174.406 176.300 -0.131 0.000 1.174 4 M CA -0.797 54.438 55.300 -0.107 0.000 0.816 4 M CB 1.586 34.117 32.600 -0.114 0.000 1.647 4 M HN 0.456 nan 8.290 nan 0.000 0.506 5 I N 2.661 123.179 120.570 -0.086 0.000 2.411 5 I HA 0.419 4.589 4.170 -0.000 0.000 0.284 5 I C -1.262 174.825 176.117 -0.051 0.000 1.012 5 I CA -0.908 60.345 61.300 -0.080 0.000 1.119 5 I CB 1.876 39.850 38.000 -0.043 0.000 1.261 5 I HN 0.587 nan 8.210 nan 0.000 0.448 6 L N 7.064 128.243 121.223 -0.074 0.000 2.357 6 L HA 0.857 5.197 4.340 -0.000 0.000 0.273 6 L C -0.219 176.658 176.870 0.012 0.000 1.080 6 L CA 0.179 55.013 54.840 -0.010 0.000 0.803 6 L CB 1.347 43.379 42.059 -0.045 0.000 1.174 6 L HN 0.689 nan 8.230 nan 0.000 0.443 7 A N 4.060 126.897 122.820 0.028 0.000 2.515 7 A HA 0.835 5.155 4.320 -0.000 0.000 0.296 7 A C -1.591 175.972 177.584 -0.034 0.000 1.094 7 A CA -0.581 51.450 52.037 -0.010 0.000 0.718 7 A CB 1.814 20.784 19.000 -0.049 0.000 1.307 7 A HN 0.523 nan 8.150 nan 0.000 0.408 8 V N 0.558 120.456 119.914 -0.026 0.000 2.588 8 V HA 0.666 4.786 4.120 -0.000 0.000 0.304 8 V C 0.533 176.600 176.094 -0.046 0.000 1.042 8 V CA -0.029 62.250 62.300 -0.035 0.000 0.877 8 V CB 2.040 33.898 31.823 0.059 0.000 0.996 8 V HN 1.287 nan 8.190 nan 0.000 0.425 9 G N 3.515 112.259 108.800 -0.093 0.000 2.655 9 G HA2 0.430 4.390 3.960 -0.000 0.000 0.334 9 G HA3 0.430 4.390 3.960 -0.000 0.000 0.334 9 G C -0.365 174.624 174.900 0.150 0.000 1.099 9 G CA -0.307 44.834 45.100 0.069 0.000 1.075 9 G HN 0.665 nan 8.290 nan 0.000 0.463 10 Q N 2.002 121.852 119.800 0.084 0.000 2.327 10 Q HA 0.238 4.578 4.340 -0.000 0.000 0.254 10 Q C -0.292 175.734 176.000 0.043 0.000 0.952 10 Q CA -0.030 55.801 55.803 0.046 0.000 0.884 10 Q CB 0.915 29.677 28.738 0.040 0.000 1.224 10 Q HN 0.544 nan 8.270 nan 0.000 0.422 11 Q N 1.618 121.420 119.800 0.005 0.000 2.266 11 Q HA 0.502 4.842 4.340 -0.000 0.000 0.261 11 Q C -0.114 175.875 176.000 -0.017 0.000 0.985 11 Q CA -0.589 55.210 55.803 -0.008 0.000 0.873 11 Q CB 1.909 30.632 28.738 -0.025 0.000 1.306 11 Q HN 0.864 nan 8.270 nan 0.000 0.447 12 G N 1.771 110.566 108.800 -0.008 0.000 2.508 12 G HA2 0.379 4.338 3.960 -0.000 0.000 0.278 12 G HA3 0.379 4.338 3.960 -0.000 0.000 0.278 12 G C -2.509 172.388 174.900 -0.006 0.000 1.389 12 G CA -1.107 43.989 45.100 -0.005 0.000 1.050 12 G HN 0.335 nan 8.290 nan 0.000 0.522 13 P HA 0.233 nan 4.420 nan 0.000 0.269 13 P C -0.542 176.781 177.300 0.038 0.000 1.215 13 P CA 0.167 63.276 63.100 0.015 0.000 0.780 13 P CB 0.800 32.511 31.700 0.018 0.000 0.898 14 I N 1.264 121.874 120.570 0.066 0.000 2.410 14 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 14 I C 0.356 176.562 176.117 0.148 0.000 1.009 14 I CA -0.945 60.413 61.300 0.097 0.000 1.111 14 I CB 1.553 39.622 38.000 0.114 0.000 1.262 14 I HN 0.326 nan 8.210 nan 0.000 0.443 15 A N 6.021 128.925 122.820 0.140 0.000 2.386 15 A HA 0.249 4.569 4.320 -0.000 0.000 0.248 15 A C 1.462 179.197 177.584 0.251 0.000 1.082 15 A CA -0.150 51.994 52.037 0.179 0.000 0.789 15 A CB 0.371 19.448 19.000 0.128 0.000 1.025 15 A HN 0.927 nan 8.150 nan 0.000 0.490 16 R N 1.045 121.741 120.500 0.327 0.000 2.105 16 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 16 R C 1.778 178.230 176.300 0.254 0.000 1.135 16 R CA 1.903 58.248 56.100 0.409 0.000 0.967 16 R CB -0.273 30.227 30.300 0.334 0.000 0.861 16 R HN 0.800 nan 8.270 nan 0.000 0.442 17 A N 0.349 123.261 122.820 0.153 0.000 2.169 17 A HA -0.024 4.296 4.320 -0.000 0.000 0.212 17 A C 0.640 178.264 177.584 0.067 0.000 1.153 17 A CA -0.087 51.999 52.037 0.081 0.000 0.756 17 A CB -0.157 18.874 19.000 0.053 0.000 0.813 17 A HN 0.482 nan 8.150 nan 0.000 0.471 18 E N 1.799 122.055 120.200 0.093 0.000 2.417 18 E HA 0.179 4.529 4.350 -0.000 0.000 0.261 18 E C 0.335 176.967 176.600 0.053 0.000 1.000 18 E CA 0.251 56.691 56.400 0.067 0.000 0.919 18 E CB 0.429 30.176 29.700 0.078 0.000 0.955 18 E HN 0.465 nan 8.360 nan 0.000 0.455 19 T N 1.983 116.550 114.554 0.022 0.000 2.882 19 T HA 0.220 4.570 4.350 -0.000 0.000 0.287 19 T C 1.040 175.742 174.700 0.003 0.000 1.014 19 T CA -0.564 61.538 62.100 0.003 0.000 1.049 19 T CB 1.267 70.128 68.868 -0.011 0.000 1.001 19 T HN 0.585 nan 8.240 nan 0.000 0.525 20 R N 0.513 121.009 120.500 -0.006 0.000 2.152 20 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 20 R C 2.279 178.565 176.300 -0.024 0.000 1.117 20 R CA 1.531 57.624 56.100 -0.010 0.000 0.981 20 R CB -0.252 30.040 30.300 -0.013 0.000 0.870 20 R HN 0.739 nan 8.270 nan 0.000 0.451 21 E N 0.717 120.903 120.200 -0.023 0.000 2.077 21 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 21 E C 1.993 178.576 176.600 -0.029 0.000 0.989 21 E CA 1.216 57.600 56.400 -0.026 0.000 0.800 21 E CB 0.024 29.711 29.700 -0.022 0.000 0.746 21 E HN 0.355 nan 8.360 nan 0.000 0.452 22 Q N -0.093 119.694 119.800 -0.021 0.000 2.079 22 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 22 Q C 2.275 178.254 176.000 -0.035 0.000 0.974 22 Q CA 1.351 57.142 55.803 -0.020 0.000 0.840 22 Q CB -0.004 28.730 28.738 -0.006 0.000 0.898 22 Q HN 0.164 nan 8.270 nan 0.000 0.430 23 V N 0.275 120.167 119.914 -0.037 0.000 2.343 23 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 23 V C 2.210 178.233 176.094 -0.118 0.000 1.051 23 V CA 1.370 63.630 62.300 -0.066 0.000 1.036 23 V CB -0.465 31.328 31.823 -0.050 0.000 0.654 23 V HN 0.187 nan 8.190 nan 0.000 0.451 24 V N -0.180 119.671 119.914 -0.106 0.000 2.490 24 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 24 V C 2.420 178.443 176.094 -0.118 0.000 1.061 24 V CA 1.746 63.966 62.300 -0.132 0.000 1.064 24 V CB -0.394 31.380 31.823 -0.083 0.000 0.670 24 V HN 0.423 nan 8.190 nan 0.000 0.461 25 V N -0.079 119.788 119.914 -0.079 0.000 2.295 25 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 25 V C 2.559 178.610 176.094 -0.072 0.000 1.049 25 V CA 2.229 64.493 62.300 -0.060 0.000 1.024 25 V CB -0.750 31.050 31.823 -0.039 0.000 0.648 25 V HN 0.470 nan 8.190 nan 0.000 0.447 26 R N -0.527 119.924 120.500 -0.083 0.000 2.075 26 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 26 R C 2.304 178.526 176.300 -0.131 0.000 1.126 26 R CA 1.255 57.304 56.100 -0.084 0.000 0.963 26 R CB -0.391 29.863 30.300 -0.076 0.000 0.858 26 R HN 0.407 nan 8.270 nan 0.000 0.435 27 L N 0.471 121.553 121.223 -0.235 0.000 2.046 27 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 27 L C 2.314 179.051 176.870 -0.222 0.000 1.077 27 L CA 1.230 55.820 54.840 -0.416 0.000 0.747 27 L CB -0.366 41.307 42.059 -0.643 0.000 0.896 27 L HN 0.217 nan 8.230 nan 0.000 0.432 28 L N -0.399 120.732 121.223 -0.155 0.000 2.046 28 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 28 L C 2.255 179.106 176.870 -0.033 0.000 1.077 28 L CA 1.556 56.348 54.840 -0.080 0.000 0.747 28 L CB -0.529 41.493 42.059 -0.061 0.000 0.896 28 L HN 0.314 nan 8.230 nan 0.000 0.432 29 D N -0.158 120.222 120.400 -0.032 0.000 2.123 29 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 29 D C 2.317 178.626 176.300 0.014 0.000 0.992 29 D CA 1.537 55.532 54.000 -0.009 0.000 0.833 29 D CB 0.060 40.852 40.800 -0.012 0.000 0.954 29 D HN 0.164 nan 8.370 nan 0.000 0.455 30 M N -0.380 119.241 119.600 0.035 0.000 2.132 30 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 30 M C 2.386 178.735 176.300 0.082 0.000 1.065 30 M CA 0.766 56.116 55.300 0.083 0.000 1.122 30 M CB -0.294 32.412 32.600 0.177 0.000 1.365 30 M HN 0.172 nan 8.290 nan 0.000 0.411 31 L N -0.032 121.256 121.223 0.109 0.000 2.131 31 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 31 L C 2.232 179.112 176.870 0.016 0.000 1.092 31 L CA 1.388 56.262 54.840 0.057 0.000 0.759 31 L CB -0.307 41.790 42.059 0.062 0.000 0.903 31 L HN 0.236 nan 8.230 nan 0.000 0.435 32 T N -0.326 114.238 114.554 0.016 0.000 2.737 32 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 32 T C 1.826 176.531 174.700 0.009 0.000 1.038 32 T CA 1.640 63.745 62.100 0.010 0.000 1.144 32 T CB -0.088 68.784 68.868 0.007 0.000 0.866 32 T HN 0.348 nan 8.240 nan 0.000 0.434 33 K N 1.328 121.735 120.400 0.012 0.000 2.057 33 K HA 0.066 4.386 4.320 -0.000 0.000 0.207 33 K C 2.681 179.285 176.600 0.006 0.000 1.049 33 K CA 1.132 57.425 56.287 0.011 0.000 0.931 33 K CB -0.289 32.220 32.500 0.015 0.000 0.714 33 K HN 0.263 nan 8.250 nan 0.000 0.440 34 A N 1.676 124.497 122.820 0.001 0.000 1.902 34 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 34 A C 2.393 179.970 177.584 -0.011 0.000 1.181 34 A CA 1.883 53.912 52.037 -0.013 0.000 0.623 34 A CB -0.681 18.294 19.000 -0.042 0.000 0.818 34 A HN 0.337 nan 8.150 nan 0.000 0.443 35 A N 0.181 122.997 122.820 -0.008 0.000 1.930 35 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 35 A C 2.465 180.050 177.584 0.002 0.000 1.175 35 A CA 2.135 54.171 52.037 -0.002 0.000 0.627 35 A CB -0.923 18.078 19.000 0.002 0.000 0.815 35 A HN 1.060 nan 8.150 nan 0.000 0.443 36 S N -0.358 115.344 115.700 0.003 0.000 2.474 36 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 36 S C 1.567 176.169 174.600 0.004 0.000 0.997 36 S CA 1.071 59.274 58.200 0.005 0.000 0.949 36 S CB -0.333 62.871 63.200 0.006 0.000 0.766 36 S HN 0.597 nan 8.310 nan 0.000 0.517 37 R N 0.245 120.746 120.500 0.003 0.000 2.427 37 R HA 0.336 4.676 4.340 -0.000 0.000 0.262 37 R C 1.458 177.758 176.300 -0.000 0.000 0.943 37 R CA 0.376 56.478 56.100 0.003 0.000 1.081 37 R CB 0.114 30.416 30.300 0.004 0.000 1.166 37 R HN 0.557 nan 8.270 nan 0.000 0.534 38 G N 0.484 109.283 108.800 -0.001 0.000 2.199 38 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 38 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 38 G C 0.304 175.200 174.900 -0.006 0.000 0.982 38 G CA -0.022 45.076 45.100 -0.003 0.000 0.632 38 G HN 0.492 nan 8.290 nan 0.000 0.529 39 A N 0.504 123.320 122.820 -0.007 0.000 2.477 39 A HA 0.556 4.876 4.320 -0.000 0.000 0.246 39 A C 1.068 178.656 177.584 0.005 0.000 1.078 39 A CA 0.909 52.943 52.037 -0.006 0.000 0.770 39 A CB 0.180 19.171 19.000 -0.015 0.000 1.011 39 A HN 1.130 nan 8.150 nan 0.000 0.494 40 N N 0.489 119.206 118.700 0.029 0.000 2.203 40 N HA 0.269 5.009 4.740 -0.000 0.000 0.207 40 N C -0.760 174.830 175.510 0.134 0.000 1.130 40 N CA -0.141 52.942 53.050 0.054 0.000 0.861 40 N CB 0.223 38.737 38.487 0.046 0.000 1.005 40 N HN 0.404 nan 8.380 nan 0.000 0.507 41 F N 0.208 120.121 119.950 -0.061 0.000 2.639 41 F HA 0.505 5.032 4.527 -0.000 0.000 0.320 41 F C -1.952 173.784 175.800 -0.106 0.000 1.128 41 F CA -1.204 56.754 58.000 -0.071 0.000 1.037 41 F CB 1.430 40.384 39.000 -0.077 0.000 1.288 41 F HN -0.136 nan 8.300 nan 0.000 0.463 42 I N 7.033 127.209 120.570 -0.656 0.000 2.499 42 I HA 0.516 4.686 4.170 -0.000 0.000 0.288 42 I C -1.540 174.124 176.117 -0.756 0.000 1.048 42 I CA -0.813 60.156 61.300 -0.552 0.000 1.062 42 I CB 1.893 39.545 38.000 -0.581 0.000 1.238 42 I HN 0.319 nan 8.210 nan 0.000 0.426 43 V N 8.524 128.199 119.914 -0.399 0.000 2.432 43 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 43 V C -0.054 175.830 176.094 -0.351 0.000 1.043 43 V CA -0.175 61.979 62.300 -0.242 0.000 0.925 43 V CB 0.946 32.779 31.823 0.018 0.000 0.985 43 V HN 0.484 nan 8.190 nan 0.000 0.466 44 F N 4.767 124.707 119.950 -0.016 0.000 2.541 44 F HA 0.547 5.074 4.527 -0.000 0.000 0.331 44 F C -1.933 173.839 175.800 -0.046 0.000 1.057 44 F CA -2.673 55.297 58.000 -0.050 0.000 0.975 44 F CB 1.802 40.754 39.000 -0.080 0.000 1.246 44 F HN 0.327 nan 8.300 nan 0.000 0.484 45 P HA -0.039 nan 4.420 nan 0.000 0.271 45 P C -0.961 176.367 177.300 0.047 0.000 1.238 45 P CA -0.315 62.789 63.100 0.006 0.000 0.794 45 P CB 0.404 32.071 31.700 -0.056 0.000 0.959 46 E N 1.790 122.004 120.200 0.023 0.000 2.398 46 E HA 0.025 4.375 4.350 -0.000 0.000 0.263 46 E C -0.128 176.533 176.600 0.102 0.000 1.046 46 E CA -0.369 56.073 56.400 0.070 0.000 0.908 46 E CB -0.212 29.550 29.700 0.104 0.000 0.963 46 E HN 0.337 nan 8.360 nan 0.000 0.431 47 L N 2.451 123.742 121.223 0.114 0.000 3.965 47 L HA -0.305 4.035 4.340 -0.000 0.000 0.476 47 L C 0.938 177.911 176.870 0.170 0.000 1.201 47 L CA 0.371 55.314 54.840 0.171 0.000 0.710 47 L CB -1.482 40.700 42.059 0.206 0.000 1.509 47 L HN 0.678 nan 8.230 nan 0.000 0.815 48 A N 0.016 122.915 122.820 0.133 0.000 2.235 48 A HA 0.180 4.500 4.320 -0.000 0.000 0.208 48 A C 1.782 179.390 177.584 0.039 0.000 1.172 48 A CA 0.770 52.843 52.037 0.061 0.000 0.786 48 A CB -0.046 18.958 19.000 0.006 0.000 0.804 48 A HN 0.644 nan 8.150 nan 0.000 0.479 49 L N -0.611 120.680 121.223 0.114 0.000 2.590 49 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 49 L C 1.157 178.115 176.870 0.147 0.000 1.099 49 L CA 0.823 55.719 54.840 0.094 0.000 0.872 49 L CB 0.116 42.241 42.059 0.110 0.000 1.088 49 L HN 0.537 nan 8.230 nan 0.000 0.479 50 T N -5.501 109.191 114.554 0.229 0.000 2.804 50 T HA 0.275 4.625 4.350 -0.000 0.000 0.290 50 T C -0.125 174.773 174.700 0.330 0.000 1.099 50 T CA -0.507 61.792 62.100 0.331 0.000 1.011 50 T CB 2.129 71.315 68.868 0.531 0.000 1.291 50 T HN -0.203 nan 8.240 nan 0.000 0.523 51 T N 0.132 114.930 114.554 0.406 0.000 2.860 51 T HA 0.365 4.715 4.350 -0.000 0.000 0.299 51 T C -0.569 174.294 174.700 0.272 0.000 1.045 51 T CA -0.529 61.766 62.100 0.324 0.000 1.071 51 T CB -0.278 68.838 68.868 0.413 0.000 0.985 51 T HN 0.468 nan 8.240 nan 0.000 0.537 52 F N 6.229 126.153 119.950 -0.043 0.000 2.651 52 F HA 0.217 4.744 4.527 -0.000 0.000 0.347 52 F C 0.880 176.470 175.800 -0.349 0.000 1.284 52 F CA -1.623 56.263 58.000 -0.190 0.000 1.175 52 F CB -1.032 37.849 39.000 -0.198 0.000 1.542 52 F HN 0.641 nan 8.300 nan 0.000 0.661 53 F N 2.712 122.372 119.950 -0.482 0.000 2.408 53 F HA 0.090 4.617 4.527 -0.000 0.000 0.300 53 F C -1.311 174.355 175.800 -0.223 0.000 1.090 53 F CA -0.222 57.537 58.000 -0.403 0.000 1.427 53 F CB -2.251 36.308 39.000 -0.735 0.000 1.070 53 F HN 0.171 nan 8.300 nan 0.000 0.549 54 P HA -0.118 nan 4.420 nan 0.000 0.236 54 P C 0.879 178.194 177.300 0.025 0.000 1.172 54 P CA 1.181 64.106 63.100 -0.293 0.000 0.759 54 P CB -0.241 31.055 31.700 -0.673 0.000 0.843 55 R N -2.454 117.955 120.500 -0.151 0.000 2.240 55 R HA 0.024 4.364 4.340 -0.000 0.000 0.203 55 R C 0.363 176.677 176.300 0.023 0.000 1.011 55 R CA 0.278 56.359 56.100 -0.032 0.000 1.007 55 R CB -0.161 29.971 30.300 -0.280 0.000 0.911 55 R HN 0.081 nan 8.270 nan 0.000 0.468 56 W N 1.381 122.824 121.300 0.237 0.000 2.578 56 W HA 0.294 4.954 4.660 -0.000 0.000 0.346 56 W C -0.165 176.486 176.519 0.221 0.000 1.075 56 W CA -1.159 56.249 57.345 0.105 0.000 1.233 56 W CB 0.612 29.917 29.460 -0.259 0.000 1.358 56 W HN 0.030 nan 8.180 nan 0.000 0.574 57 H N 2.628 121.905 119.070 0.345 0.000 2.705 57 H HA 0.231 4.787 4.556 -0.000 0.000 0.291 57 H C -1.104 174.307 175.328 0.139 0.000 1.085 57 H CA -0.178 56.078 56.048 0.348 0.000 1.357 57 H CB 0.062 29.974 29.762 0.250 0.000 1.419 57 H HN 0.103 nan 8.280 nan 0.000 0.462 58 F N 2.348 122.301 119.950 0.005 0.000 2.371 58 F HA 0.099 4.626 4.527 -0.000 0.000 0.329 58 F C 1.790 177.526 175.800 -0.107 0.000 1.107 58 F CA 0.331 58.299 58.000 -0.054 0.000 1.137 58 F CB 1.808 40.714 39.000 -0.156 0.000 1.214 58 F HN 0.600 nan 8.300 nan 0.000 0.536 59 T N -3.877 110.773 114.554 0.160 0.000 3.010 59 T HA 0.097 4.447 4.350 -0.000 0.000 0.253 59 T C -0.201 174.550 174.700 0.085 0.000 0.939 59 T CA -0.118 62.045 62.100 0.105 0.000 0.910 59 T CB -0.059 68.866 68.868 0.095 0.000 1.226 59 T HN 0.373 nan 8.240 nan 0.000 0.508 60 D N 1.804 122.270 120.400 0.110 0.000 2.412 60 D HA 0.257 4.897 4.640 -0.000 0.000 0.224 60 D C 0.994 177.321 176.300 0.044 0.000 1.093 60 D CA -0.423 53.616 54.000 0.065 0.000 0.850 60 D CB 1.438 42.274 40.800 0.060 0.000 1.046 60 D HN 0.329 nan 8.370 nan 0.000 0.507 61 E N 2.903 123.092 120.200 -0.018 0.000 2.160 61 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 61 E C 1.547 178.073 176.600 -0.123 0.000 0.991 61 E CA 1.101 57.446 56.400 -0.092 0.000 0.810 61 E CB 0.178 29.820 29.700 -0.096 0.000 0.742 61 E HN 0.608 nan 8.360 nan 0.000 0.466 62 A N 1.050 123.822 122.820 -0.079 0.000 1.933 62 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 62 A C 2.028 179.557 177.584 -0.092 0.000 1.175 62 A CA 1.206 53.189 52.037 -0.090 0.000 0.628 62 A CB -0.338 18.623 19.000 -0.064 0.000 0.814 62 A HN 0.187 nan 8.150 nan 0.000 0.444 63 E N -0.402 119.783 120.200 -0.026 0.000 2.031 63 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 63 E C 2.022 178.616 176.600 -0.011 0.000 0.994 63 E CA 1.328 57.767 56.400 0.063 0.000 0.800 63 E CB -0.533 29.328 29.700 0.269 0.000 0.752 63 E HN 0.475 nan 8.360 nan 0.000 0.447 64 L N 2.017 123.094 121.223 -0.243 0.000 1.989 64 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 64 L C 1.644 178.304 176.870 -0.349 0.000 1.071 64 L CA 2.036 56.465 54.840 -0.685 0.000 0.749 64 L CB -0.735 40.835 42.059 -0.814 0.000 0.890 64 L HN -0.019 nan 8.230 nan 0.000 0.431 65 D N -0.700 119.503 120.400 -0.327 0.000 2.190 65 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 65 D C 2.397 178.622 176.300 -0.124 0.000 0.992 65 D CA 1.491 55.316 54.000 -0.292 0.000 0.854 65 D CB -0.316 40.334 40.800 -0.250 0.000 0.936 65 D HN 0.602 nan 8.370 nan 0.000 0.462 66 S N -0.531 115.047 115.700 -0.203 0.000 2.469 66 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 66 S C 1.586 175.938 174.600 -0.414 0.000 0.998 66 S CA 0.475 58.489 58.200 -0.310 0.000 0.957 66 S CB -0.681 62.262 63.200 -0.428 0.000 0.764 66 S HN 0.210 nan 8.310 nan 0.000 0.514 67 F N 0.293 120.125 119.950 -0.197 0.000 2.765 67 F HA 0.421 4.948 4.527 -0.000 0.000 0.302 67 F C 0.189 175.858 175.800 -0.219 0.000 1.111 67 F CA -0.708 57.085 58.000 -0.345 0.000 1.359 67 F CB 0.036 38.361 39.000 -1.126 0.000 1.097 67 F HN 0.124 nan 8.300 nan 0.000 0.577 68 Y N 0.290 120.557 120.300 -0.053 0.000 2.496 68 Y HA 0.427 4.977 4.550 -0.000 0.000 0.331 68 Y C 0.390 176.336 175.900 0.078 0.000 1.140 68 Y CA -1.906 56.248 58.100 0.090 0.000 1.166 68 Y CB 0.616 39.113 38.460 0.062 0.000 1.249 68 Y HN -0.196 nan 8.280 nan 0.000 0.479 69 E N 0.397 120.779 120.200 0.303 0.000 2.197 69 E HA 0.207 4.557 4.350 -0.000 0.000 0.281 69 E C 0.348 177.040 176.600 0.153 0.000 0.995 69 E CA -0.127 56.362 56.400 0.149 0.000 0.808 69 E CB 1.292 31.007 29.700 0.025 0.000 1.093 69 E HN 0.751 nan 8.360 nan 0.000 0.394 70 T N -0.951 113.643 114.554 0.068 0.000 3.069 70 T HA 0.122 4.472 4.350 -0.000 0.000 0.252 70 T C 0.370 175.087 174.700 0.029 0.000 1.053 70 T CA -0.178 61.955 62.100 0.055 0.000 0.964 70 T CB 0.090 68.968 68.868 0.017 0.000 1.005 70 T HN 0.551 nan 8.240 nan 0.000 0.532 71 E N 0.039 120.236 120.200 -0.004 0.000 2.380 71 E HA 0.548 4.898 4.350 -0.000 0.000 0.281 71 E C -1.806 174.729 176.600 -0.109 0.000 0.999 71 E CA -1.180 55.197 56.400 -0.039 0.000 0.800 71 E CB 1.416 31.086 29.700 -0.051 0.000 1.228 71 E HN 0.063 nan 8.360 nan 0.000 0.436 72 M N 3.250 122.775 119.600 -0.125 0.000 2.149 72 M HA 0.433 4.913 4.480 -0.000 0.000 0.273 72 M C -2.893 173.265 176.300 -0.238 0.000 0.972 72 M CA -1.792 53.392 55.300 -0.194 0.000 0.984 72 M CB 1.728 34.194 32.600 -0.225 0.000 1.699 72 M HN 0.536 nan 8.290 nan 0.000 0.462 73 P HA 0.701 nan 4.420 nan 0.000 0.283 73 P C -0.392 176.772 177.300 -0.225 0.000 1.278 73 P CA -0.392 62.500 63.100 -0.346 0.000 0.834 73 P CB 1.403 32.728 31.700 -0.625 0.000 1.150 74 G N -0.229 108.486 108.800 -0.142 0.000 2.552 74 G HA2 0.426 4.385 3.960 -0.000 0.000 0.318 74 G HA3 0.426 4.385 3.960 -0.000 0.000 0.318 74 G C -1.965 172.884 174.900 -0.086 0.000 1.240 74 G CA -1.412 43.627 45.100 -0.101 0.000 1.002 74 G HN 0.208 nan 8.290 nan 0.000 0.493 75 P HA -0.095 nan 4.420 nan 0.000 0.216 75 P C 1.945 179.225 177.300 -0.034 0.000 1.150 75 P CA 0.680 63.750 63.100 -0.049 0.000 0.837 75 P CB 0.139 31.814 31.700 -0.041 0.000 0.786 76 V N -1.090 118.805 119.914 -0.032 0.000 2.667 76 V HA -0.120 4.000 4.120 -0.000 0.000 0.252 76 V C 2.173 178.262 176.094 -0.009 0.000 1.065 76 V CA 1.514 63.801 62.300 -0.022 0.000 1.083 76 V CB -0.819 30.988 31.823 -0.027 0.000 0.692 76 V HN -0.011 nan 8.190 nan 0.000 0.468 77 V N -0.607 119.308 119.914 0.001 0.000 3.307 77 V HA 0.028 4.148 4.120 -0.000 0.000 0.253 77 V C 2.374 178.561 176.094 0.154 0.000 1.149 77 V CA 0.853 63.189 62.300 0.060 0.000 1.112 77 V CB -0.548 31.322 31.823 0.078 0.000 0.777 77 V HN 0.413 nan 8.190 nan 0.000 0.464 78 R N 1.047 121.580 120.500 0.055 0.000 2.119 78 R HA -0.211 4.129 4.340 -0.000 0.000 0.246 78 R C -0.303 176.098 176.300 0.167 0.000 1.146 78 R CA 2.242 58.373 56.100 0.052 0.000 0.962 78 R CB -1.244 29.031 30.300 -0.042 0.000 0.863 78 R HN 0.393 nan 8.270 nan 0.000 0.442 79 P HA -0.176 nan 4.420 nan 0.000 0.218 79 P C 1.093 178.455 177.300 0.103 0.000 1.146 79 P CA 0.927 64.075 63.100 0.079 0.000 0.813 79 P CB -0.045 31.674 31.700 0.031 0.000 0.778 80 L N -1.816 119.483 121.223 0.128 0.000 2.027 80 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 80 L C 2.031 178.991 176.870 0.150 0.000 1.074 80 L CA 1.854 56.710 54.840 0.027 0.000 0.745 80 L CB -1.319 40.649 42.059 -0.153 0.000 0.898 80 L HN -0.156 nan 8.230 nan 0.000 0.433 81 F N 0.543 120.590 119.950 0.162 0.000 2.134 81 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 81 F C 2.455 178.333 175.800 0.130 0.000 1.097 81 F CA 1.713 59.850 58.000 0.228 0.000 1.264 81 F CB -0.777 38.314 39.000 0.151 0.000 1.001 81 F HN 0.205 nan 8.300 nan 0.000 0.479 82 E N -0.045 120.321 120.200 0.277 0.000 2.051 82 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 82 E C 2.061 178.729 176.600 0.113 0.000 0.991 82 E CA 1.372 57.864 56.400 0.154 0.000 0.799 82 E CB -0.231 29.531 29.700 0.104 0.000 0.748 82 E HN 0.109 nan 8.360 nan 0.000 0.449 83 K N 1.339 121.798 120.400 0.099 0.000 2.097 83 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 83 K C 1.848 178.491 176.600 0.072 0.000 1.049 83 K CA 1.311 57.636 56.287 0.063 0.000 0.933 83 K CB -0.393 32.127 32.500 0.034 0.000 0.717 83 K HN 0.114 nan 8.250 nan 0.000 0.442 84 A N 0.595 123.481 122.820 0.110 0.000 1.865 84 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 84 A C 2.407 180.042 177.584 0.085 0.000 1.191 84 A CA 2.222 54.332 52.037 0.122 0.000 0.623 84 A CB -1.198 17.933 19.000 0.219 0.000 0.826 84 A HN 0.412 nan 8.150 nan 0.000 0.444 85 A N -0.673 122.205 122.820 0.096 0.000 1.902 85 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 85 A C 2.059 179.676 177.584 0.054 0.000 1.181 85 A CA 1.770 53.850 52.037 0.072 0.000 0.623 85 A CB -0.544 18.506 19.000 0.083 0.000 0.818 85 A HN 0.676 nan 8.150 nan 0.000 0.443 86 E N -0.077 120.156 120.200 0.055 0.000 2.038 86 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 86 E C 1.713 178.332 176.600 0.032 0.000 1.000 86 E CA 1.319 57.743 56.400 0.040 0.000 0.803 86 E CB -0.197 29.526 29.700 0.038 0.000 0.750 86 E HN 0.614 nan 8.360 nan 0.000 0.448 87 L N -0.275 120.968 121.223 0.033 0.000 2.554 87 L HA 0.122 4.462 4.340 -0.000 0.000 0.226 87 L C 1.079 177.963 176.870 0.025 0.000 1.137 87 L CA 0.361 55.216 54.840 0.025 0.000 0.863 87 L CB -0.087 41.985 42.059 0.022 0.000 0.985 87 L HN 0.384 nan 8.230 nan 0.000 0.451 88 G N 2.021 110.839 108.800 0.031 0.000 2.353 88 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.294 88 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.294 88 G C -0.334 174.584 174.900 0.030 0.000 1.077 88 G CA 0.310 45.428 45.100 0.030 0.000 1.098 88 G HN 0.359 nan 8.290 nan 0.000 0.511 89 I N 0.664 121.252 120.570 0.031 0.000 2.571 89 I HA 0.612 4.782 4.170 -0.000 0.000 0.286 89 I C 0.678 176.792 176.117 -0.005 0.000 1.134 89 I CA -0.349 60.962 61.300 0.018 0.000 1.052 89 I CB 1.013 39.010 38.000 -0.006 0.000 1.237 89 I HN 0.331 nan 8.210 nan 0.000 0.435 90 G N 5.498 114.295 108.800 -0.006 0.000 2.588 90 G HA2 0.557 4.517 3.960 -0.000 0.000 0.278 90 G HA3 0.557 4.517 3.960 -0.000 0.000 0.278 90 G C -0.990 173.451 174.900 -0.764 0.000 1.307 90 G CA -0.211 44.794 45.100 -0.159 0.000 1.016 90 G HN 0.732 nan 8.290 nan 0.000 0.503 91 F N -2.451 116.831 119.950 -1.114 0.000 2.773 91 F HA 0.559 5.086 4.527 -0.000 0.000 0.314 91 F C -1.418 174.019 175.800 -0.605 0.000 1.160 91 F CA -1.733 55.473 58.000 -1.323 0.000 0.920 91 F CB 1.662 40.278 39.000 -0.639 0.000 1.323 91 F HN 0.431 nan 8.300 nan 0.000 0.457 92 N N 2.152 120.847 118.700 -0.009 0.000 2.483 92 N HA 0.472 5.211 4.740 -0.000 0.000 0.267 92 N C -2.259 173.480 175.510 0.382 0.000 0.998 92 N CA -0.264 52.934 53.050 0.247 0.000 0.918 92 N CB 1.668 40.301 38.487 0.243 0.000 1.215 92 N HN 0.889 nan 8.380 nan 0.000 0.500 93 L N 2.957 124.466 121.223 0.476 0.000 2.313 93 L HA 0.761 5.101 4.340 -0.000 0.000 0.283 93 L C 0.270 177.352 176.870 0.353 0.000 1.013 93 L CA -0.456 54.663 54.840 0.465 0.000 0.816 93 L CB 1.513 43.903 42.059 0.551 0.000 1.236 93 L HN 0.550 nan 8.230 nan 0.000 0.419 94 G N 3.770 112.723 108.800 0.253 0.000 2.367 94 G HA2 0.556 4.516 3.960 -0.000 0.000 0.314 94 G HA3 0.556 4.516 3.960 -0.000 0.000 0.314 94 G C -1.658 173.382 174.900 0.232 0.000 1.130 94 G CA -0.190 44.994 45.100 0.140 0.000 0.864 94 G HN 0.790 nan 8.290 nan 0.000 0.486 95 Y N -1.431 118.929 120.300 0.100 0.000 2.677 95 Y HA 0.709 5.259 4.550 -0.000 0.000 0.334 95 Y C -0.353 175.614 175.900 0.112 0.000 1.196 95 Y CA -1.804 56.366 58.100 0.117 0.000 1.059 95 Y CB 0.897 39.437 38.460 0.133 0.000 1.315 95 Y HN 0.837 nan 8.280 nan 0.000 0.455 96 A N 1.736 124.751 122.820 0.326 0.000 2.302 96 A HA 0.432 4.752 4.320 -0.000 0.000 0.295 96 A C -0.342 177.522 177.584 0.467 0.000 1.235 96 A CA -0.378 51.803 52.037 0.239 0.000 0.876 96 A CB 0.059 19.015 19.000 -0.073 0.000 1.133 96 A HN 0.701 nan 8.150 nan 0.000 0.533 97 E N 2.676 123.166 120.200 0.483 0.000 2.146 97 E HA 0.445 4.795 4.350 -0.000 0.000 0.282 97 E C -1.472 175.461 176.600 0.555 0.000 0.989 97 E CA -0.616 56.118 56.400 0.557 0.000 0.799 97 E CB 0.853 30.807 29.700 0.424 0.000 1.088 97 E HN 0.550 nan 8.360 nan 0.000 0.397 98 L N 5.995 127.468 121.223 0.417 0.000 2.319 98 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 98 L C -1.666 175.281 176.870 0.128 0.000 1.005 98 L CA -0.687 54.268 54.840 0.191 0.000 0.828 98 L CB 1.556 43.655 42.059 0.066 0.000 1.227 98 L HN 0.353 nan 8.230 nan 0.000 0.415 99 V N 5.409 125.371 119.914 0.080 0.000 2.588 99 V HA 0.540 4.660 4.120 -0.000 0.000 0.304 99 V C -0.479 175.622 176.094 0.013 0.000 1.042 99 V CA -0.807 61.538 62.300 0.075 0.000 0.877 99 V CB 1.928 33.833 31.823 0.137 0.000 0.996 99 V HN 0.445 nan 8.190 nan 0.000 0.425 100 V N 4.233 124.152 119.914 0.008 0.000 2.311 100 V HA 0.403 4.523 4.120 -0.000 0.000 0.275 100 V C -0.082 176.012 176.094 -0.001 0.000 1.022 100 V CA -0.432 61.860 62.300 -0.013 0.000 0.830 100 V CB 1.101 32.911 31.823 -0.023 0.000 1.012 100 V HN 0.963 nan 8.190 nan 0.000 0.452 101 E N 3.513 123.711 120.200 -0.003 0.000 2.129 101 E HA 0.514 4.864 4.350 -0.000 0.000 0.268 101 E C 0.887 177.484 176.600 -0.004 0.000 0.900 101 E CA -0.384 56.019 56.400 0.005 0.000 0.755 101 E CB 1.692 31.403 29.700 0.017 0.000 1.117 101 E HN 0.898 nan 8.360 nan 0.000 0.410 102 G N 2.767 111.565 108.800 -0.004 0.000 2.341 102 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 102 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 102 G C 0.949 175.841 174.900 -0.014 0.000 1.021 102 G CA 0.691 45.787 45.100 -0.007 0.000 0.905 102 G HN 1.152 nan 8.290 nan 0.000 0.508 103 G N -3.338 105.451 108.800 -0.018 0.000 2.205 103 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.261 103 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.261 103 G C 0.427 175.307 174.900 -0.033 0.000 0.980 103 G CA 0.565 45.650 45.100 -0.025 0.000 0.632 103 G HN 1.694 nan 8.290 nan 0.000 0.533 104 V N 1.479 121.374 119.914 -0.032 0.000 2.439 104 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 104 V C 0.575 176.635 176.094 -0.056 0.000 1.039 104 V CA -0.711 61.564 62.300 -0.043 0.000 0.913 104 V CB 1.612 33.413 31.823 -0.035 0.000 0.983 104 V HN 0.295 nan 8.190 nan 0.000 0.460 105 K N 5.055 125.407 120.400 -0.081 0.000 2.234 105 K HA 0.542 4.862 4.320 -0.000 0.000 0.282 105 K C -0.381 176.137 176.600 -0.137 0.000 1.039 105 K CA -0.464 55.758 56.287 -0.109 0.000 0.928 105 K CB 1.089 33.502 32.500 -0.145 0.000 1.039 105 K HN 0.556 nan 8.250 nan 0.000 0.470 106 R N 3.041 123.453 120.500 -0.148 0.000 2.437 106 R HA 0.360 4.700 4.340 -0.000 0.000 0.310 106 R C -0.441 175.666 176.300 -0.322 0.000 0.955 106 R CA -0.837 55.106 56.100 -0.262 0.000 0.851 106 R CB 1.893 32.063 30.300 -0.216 0.000 1.161 106 R HN 0.465 nan 8.270 nan 0.000 0.446 107 R N 2.660 122.910 120.500 -0.417 0.000 2.514 107 R HA 0.530 4.870 4.340 -0.000 0.000 0.301 107 R C -0.892 175.282 176.300 -0.211 0.000 0.962 107 R CA -0.419 55.601 56.100 -0.132 0.000 0.882 107 R CB 1.455 31.764 30.300 0.015 0.000 1.143 107 R HN 0.408 nan 8.270 nan 0.000 0.452 108 F N 0.261 120.482 119.950 0.451 0.000 2.613 108 F HA 0.290 4.817 4.527 -0.000 0.000 0.310 108 F C 0.102 175.877 175.800 -0.042 0.000 1.085 108 F CA -1.169 56.952 58.000 0.201 0.000 0.945 108 F CB 2.046 41.050 39.000 0.006 0.000 1.298 108 F HN 0.337 nan 8.300 nan 0.000 0.455 109 N N 1.598 120.086 118.700 -0.353 0.000 2.462 109 N HA 0.311 5.051 4.740 -0.000 0.000 0.242 109 N C -1.179 174.087 175.510 -0.406 0.000 1.010 109 N CA 0.168 52.729 53.050 -0.815 0.000 0.939 109 N CB 1.077 38.935 38.487 -1.047 0.000 1.127 109 N HN 0.605 nan 8.380 nan 0.000 0.509 110 T N 0.936 115.248 114.554 -0.402 0.000 2.950 110 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 110 T C -0.414 174.007 174.700 -0.466 0.000 1.035 110 T CA -0.657 61.156 62.100 -0.478 0.000 1.028 110 T CB 1.243 69.750 68.868 -0.601 0.000 1.109 110 T HN 0.537 nan 8.240 nan 0.000 0.514 111 S N 0.774 116.312 115.700 -0.269 0.000 2.536 111 S HA 0.773 5.243 4.470 -0.000 0.000 0.271 111 S C -0.934 173.689 174.600 0.039 0.000 1.134 111 S CA -1.021 57.141 58.200 -0.063 0.000 0.897 111 S CB 0.784 64.009 63.200 0.041 0.000 1.094 111 S HN 0.870 nan 8.310 nan 0.000 0.473 112 I N -0.427 120.230 120.570 0.146 0.000 2.892 112 I HA 0.713 4.883 4.170 -0.000 0.000 0.306 112 I C -1.510 174.643 176.117 0.061 0.000 1.078 112 I CA -1.636 59.733 61.300 0.115 0.000 1.032 112 I CB 1.826 39.959 38.000 0.221 0.000 1.229 112 I HN 0.607 nan 8.210 nan 0.000 0.435 113 L N 4.513 125.710 121.223 -0.043 0.000 2.305 113 L HA 0.619 4.959 4.340 -0.000 0.000 0.284 113 L C -0.781 175.995 176.870 -0.157 0.000 1.013 113 L CA -0.949 53.871 54.840 -0.032 0.000 0.819 113 L CB 1.850 43.887 42.059 -0.037 0.000 1.227 113 L HN 0.403 nan 8.230 nan 0.000 0.417 114 V N 1.645 121.355 119.914 -0.341 0.000 2.459 114 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 114 V C -0.255 175.712 176.094 -0.212 0.000 1.029 114 V CA -0.865 61.151 62.300 -0.473 0.000 0.874 114 V CB 1.802 32.875 31.823 -1.251 0.000 0.985 114 V HN 0.794 nan 8.190 nan 0.000 0.438 115 D N 3.878 124.228 120.400 -0.084 0.000 2.447 115 D HA 0.130 4.770 4.640 -0.000 0.000 0.265 115 D C 1.033 177.336 176.300 0.006 0.000 1.250 115 D CA -0.687 53.326 54.000 0.021 0.000 1.046 115 D CB 0.592 41.400 40.800 0.013 0.000 1.095 115 D HN 0.578 nan 8.370 nan 0.000 0.555 116 K N -1.004 119.424 120.400 0.047 0.000 2.515 116 K HA 0.007 4.327 4.320 -0.000 0.000 0.196 116 K C 1.014 177.632 176.600 0.031 0.000 1.038 116 K CA 0.467 56.777 56.287 0.039 0.000 0.967 116 K CB -0.131 32.397 32.500 0.048 0.000 0.780 116 K HN 0.123 nan 8.250 nan 0.000 0.483 117 S N 0.330 116.046 115.700 0.026 0.000 2.575 117 S HA 0.153 4.623 4.470 -0.000 0.000 0.215 117 S C 0.982 175.613 174.600 0.050 0.000 0.966 117 S CA 0.412 58.632 58.200 0.034 0.000 0.911 117 S CB 0.391 63.608 63.200 0.028 0.000 0.780 117 S HN 0.723 nan 8.310 nan 0.000 0.514 118 G N 1.991 110.816 108.800 0.041 0.000 2.149 118 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.235 118 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.235 118 G C -0.299 174.689 174.900 0.147 0.000 1.018 118 G CA -0.233 44.923 45.100 0.094 0.000 0.728 118 G HN 0.441 nan 8.290 nan 0.000 0.508 119 K N -0.142 120.292 120.400 0.057 0.000 2.207 119 K HA 0.601 4.921 4.320 -0.000 0.000 0.255 119 K C 0.378 176.988 176.600 0.017 0.000 0.941 119 K CA -1.061 55.265 56.287 0.066 0.000 0.825 119 K CB 2.014 34.534 32.500 0.033 0.000 1.119 119 K HN 0.184 nan 8.250 nan 0.000 0.430 120 I N 3.031 123.636 120.570 0.059 0.000 2.505 120 I HA -0.062 4.108 4.170 -0.000 0.000 0.287 120 I C 1.067 177.146 176.117 -0.062 0.000 1.104 120 I CA -0.118 61.187 61.300 0.007 0.000 1.387 120 I CB 0.407 38.450 38.000 0.072 0.000 1.404 120 I HN 0.439 nan 8.210 nan 0.000 0.528 121 V N 2.774 122.607 119.914 -0.135 0.000 3.176 121 V HA 0.706 4.826 4.120 -0.000 0.000 0.332 121 V C 0.440 176.258 176.094 -0.461 0.000 1.414 121 V CA -0.046 62.148 62.300 -0.176 0.000 1.133 121 V CB -0.234 31.531 31.823 -0.097 0.000 1.088 121 V HN 0.890 nan 8.190 nan 0.000 0.473 122 G N 0.108 108.541 108.800 -0.612 0.000 2.384 122 G HA2 0.469 4.429 3.960 -0.000 0.000 0.300 122 G HA3 0.469 4.429 3.960 -0.000 0.000 0.300 122 G C -1.811 172.722 174.900 -0.612 0.000 1.582 122 G CA -0.567 43.703 45.100 -1.383 0.000 0.875 122 G HN 0.391 nan 8.290 nan 0.000 0.628 123 K N -0.500 119.706 120.400 -0.324 0.000 2.508 123 K HA 0.752 5.072 4.320 -0.000 0.000 0.260 123 K C -2.135 174.574 176.600 0.181 0.000 0.949 123 K CA -1.066 55.215 56.287 -0.010 0.000 0.834 123 K CB 2.650 35.144 32.500 -0.010 0.000 1.365 123 K HN 0.782 nan 8.250 nan 0.000 0.437 124 Y N 1.458 121.737 120.300 -0.035 0.000 2.534 124 Y HA 0.508 5.058 4.550 -0.000 0.000 0.345 124 Y C -1.702 174.092 175.900 -0.177 0.000 1.031 124 Y CA -0.755 57.301 58.100 -0.075 0.000 1.022 124 Y CB 1.919 40.367 38.460 -0.019 0.000 1.292 124 Y HN 0.603 nan 8.280 nan 0.000 0.459 125 R N 4.141 123.897 120.500 -1.240 0.000 2.439 125 R HA 0.321 4.661 4.340 -0.000 0.000 0.310 125 R C -1.071 174.472 176.300 -1.262 0.000 0.955 125 R CA -1.195 54.291 56.100 -1.023 0.000 0.853 125 R CB 1.774 31.532 30.300 -0.903 0.000 1.171 125 R HN 0.650 nan 8.270 nan 0.000 0.449 126 K N 3.164 123.123 120.400 -0.736 0.000 2.441 126 K HA -0.120 4.200 4.320 -0.000 0.000 0.273 126 K C 0.524 176.968 176.600 -0.261 0.000 1.090 126 K CA 0.496 56.588 56.287 -0.325 0.000 1.158 126 K CB 0.340 32.758 32.500 -0.137 0.000 0.847 126 K HN 0.606 nan 8.250 nan 0.000 0.483 127 I N 3.044 123.510 120.570 -0.173 0.000 2.731 127 I HA -0.085 4.085 4.170 -0.000 0.000 0.260 127 I C 0.139 176.063 176.117 -0.320 0.000 1.138 127 I CA 0.202 61.323 61.300 -0.298 0.000 1.461 127 I CB 0.057 37.774 38.000 -0.472 0.000 1.128 127 I HN 0.606 nan 8.210 nan 0.000 0.438 128 H N 1.961 121.022 119.070 -0.015 0.000 2.685 128 H HA 0.409 4.965 4.556 -0.000 0.000 0.286 128 H C -0.615 174.732 175.328 0.032 0.000 1.102 128 H CA -0.296 55.684 56.048 -0.114 0.000 1.254 128 H CB 0.406 29.950 29.762 -0.363 0.000 1.397 128 H HN 0.042 nan 8.280 nan 0.000 0.473 129 L N 6.346 127.631 121.223 0.103 0.000 2.283 129 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 129 L C -1.937 175.007 176.870 0.125 0.000 1.073 129 L CA -1.861 53.045 54.840 0.110 0.000 0.822 129 L CB 0.634 42.735 42.059 0.070 0.000 1.186 129 L HN 0.450 nan 8.230 nan 0.000 0.436 130 P HA 0.465 nan 4.420 nan 0.000 0.282 130 P C 0.200 177.488 177.300 -0.021 0.000 1.287 130 P CA 0.128 63.347 63.100 0.198 0.000 0.792 130 P CB 1.505 33.443 31.700 0.395 0.000 1.163 131 G N -0.386 108.506 108.800 0.155 0.000 2.615 131 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 131 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 131 G C -0.648 174.316 174.900 0.107 0.000 1.339 131 G CA 0.131 45.304 45.100 0.121 0.000 0.884 131 G HN 1.070 nan 8.290 nan 0.000 0.559 132 H N -1.589 117.498 119.070 0.029 0.000 2.649 132 H HA 0.892 5.448 4.556 -0.000 0.000 0.337 132 H C 0.939 176.264 175.328 -0.006 0.000 1.282 132 H CA -0.515 55.551 56.048 0.030 0.000 1.333 132 H CB 1.489 31.279 29.762 0.047 0.000 1.787 132 H HN 0.447 nan 8.280 nan 0.000 0.632 133 K N -0.695 119.747 120.400 0.069 0.000 2.399 133 K HA 0.202 4.522 4.320 -0.000 0.000 0.196 133 K C -0.429 176.214 176.600 0.072 0.000 1.117 133 K CA 0.419 56.699 56.287 -0.011 0.000 0.965 133 K CB 0.688 33.199 32.500 0.018 0.000 0.983 133 K HN 0.757 nan 8.250 nan 0.000 0.531 134 E N -0.095 120.238 120.200 0.222 0.000 2.221 134 E HA 0.100 4.450 4.350 -0.000 0.000 0.268 134 E C -1.177 175.669 176.600 0.411 0.000 0.933 134 E CA -0.983 55.580 56.400 0.272 0.000 0.809 134 E CB 1.378 31.196 29.700 0.197 0.000 1.190 134 E HN -0.076 nan 8.360 nan 0.000 0.406 135 Y N 2.001 122.462 120.300 0.268 0.000 2.810 135 Y HA -0.113 4.437 4.550 -0.000 0.000 0.332 135 Y C -0.259 175.702 175.900 0.102 0.000 1.243 135 Y CA 0.656 58.883 58.100 0.212 0.000 1.537 135 Y CB 0.417 38.865 38.460 -0.019 0.000 1.265 135 Y HN 0.367 nan 8.280 nan 0.000 0.572 136 E N 5.836 125.673 120.200 -0.605 0.000 2.255 136 E HA 0.362 4.712 4.350 -0.000 0.000 0.245 136 E C 0.446 176.573 176.600 -0.789 0.000 0.909 136 E CA -0.064 56.015 56.400 -0.534 0.000 0.747 136 E CB 1.253 30.688 29.700 -0.442 0.000 1.215 136 E HN 0.885 nan 8.360 nan 0.000 0.424 137 A N 2.877 125.256 122.820 -0.735 0.000 1.997 137 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 137 A C 1.908 179.392 177.584 -0.166 0.000 1.172 137 A CA 1.861 53.649 52.037 -0.416 0.000 0.645 137 A CB -0.821 18.164 19.000 -0.024 0.000 0.813 137 A HN 0.762 nan 8.150 nan 0.000 0.454 138 Y N 0.095 120.265 120.300 -0.217 0.000 2.263 138 Y HA 0.110 4.660 4.550 -0.000 0.000 0.292 138 Y C 0.905 176.723 175.900 -0.136 0.000 1.130 138 Y CA 0.199 58.217 58.100 -0.136 0.000 1.179 138 Y CB -0.514 37.873 38.460 -0.120 0.000 0.998 138 Y HN 0.183 nan 8.280 nan 0.000 0.532 139 R N 3.543 123.398 120.500 -1.076 0.000 2.522 139 R HA 0.046 4.386 4.340 -0.000 0.000 0.284 139 R C -1.674 174.380 176.300 -0.410 0.000 1.032 139 R CA -0.661 54.893 56.100 -0.911 0.000 1.049 139 R CB -0.193 29.518 30.300 -0.982 0.000 0.956 139 R HN 0.260 nan 8.270 nan 0.000 0.422 140 P HA -0.113 nan 4.420 nan 0.000 0.230 140 P C -0.516 176.885 177.300 0.168 0.000 1.158 140 P CA 1.057 64.160 63.100 0.004 0.000 0.769 140 P CB 0.065 31.837 31.700 0.120 0.000 0.807 141 F N -2.701 117.257 119.950 0.013 0.000 2.654 141 F HA 0.490 5.017 4.527 -0.000 0.000 0.314 141 F C -0.566 175.271 175.800 0.060 0.000 1.116 141 F CA -1.411 56.614 58.000 0.042 0.000 1.017 141 F CB 0.352 39.362 39.000 0.017 0.000 1.285 141 F HN -0.380 nan 8.300 nan 0.000 0.448 142 Q N 1.248 121.197 119.800 0.250 0.000 2.222 142 Q HA 0.282 4.622 4.340 -0.000 0.000 0.211 142 Q C -1.038 175.237 176.000 0.458 0.000 1.013 142 Q CA -0.445 55.555 55.803 0.328 0.000 0.993 142 Q CB 0.936 29.917 28.738 0.405 0.000 1.151 142 Q HN 0.898 nan 8.270 nan 0.000 0.544 143 H N 0.012 119.242 119.070 0.267 0.000 2.596 143 H HA 0.306 4.862 4.556 -0.000 0.000 0.240 143 H C -1.157 174.021 175.328 -0.249 0.000 1.406 143 H CA -0.102 56.022 56.048 0.128 0.000 1.504 143 H CB -0.767 29.140 29.762 0.241 0.000 1.688 143 H HN 0.382 nan 8.280 nan 0.000 0.546 144 L N 2.782 123.842 121.223 -0.271 0.000 3.035 144 L HA 0.247 4.587 4.340 -0.000 0.000 0.232 144 L C 1.520 178.048 176.870 -0.571 0.000 1.341 144 L CA 0.056 54.574 54.840 -0.536 0.000 1.177 144 L CB 0.199 41.939 42.059 -0.533 0.000 1.555 144 L HN 0.507 nan 8.230 nan 0.000 0.473 145 E N 0.527 120.494 120.200 -0.388 0.000 2.106 145 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 145 E C 1.557 178.111 176.600 -0.077 0.000 0.984 145 E CA 0.978 57.317 56.400 -0.101 0.000 0.806 145 E CB 0.150 29.867 29.700 0.030 0.000 0.750 145 E HN 0.473 nan 8.360 nan 0.000 0.458 146 K N 0.486 120.790 120.400 -0.161 0.000 2.360 146 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 146 K C 2.149 178.668 176.600 -0.135 0.000 1.046 146 K CA 0.817 57.048 56.287 -0.093 0.000 0.940 146 K CB -0.019 32.428 32.500 -0.088 0.000 0.748 146 K HN 0.005 nan 8.250 nan 0.000 0.465 147 R N -0.032 120.287 120.500 -0.302 0.000 2.087 147 R HA -0.015 4.325 4.340 -0.000 0.000 0.216 147 R C 1.413 177.560 176.300 -0.255 0.000 1.114 147 R CA 0.676 56.576 56.100 -0.333 0.000 1.002 147 R CB 0.029 30.010 30.300 -0.532 0.000 0.903 147 R HN 0.227 nan 8.270 nan 0.000 0.445 148 Y N -0.640 119.535 120.300 -0.209 0.000 2.529 148 Y HA 0.169 4.719 4.550 -0.000 0.000 0.290 148 Y C -0.164 175.379 175.900 -0.596 0.000 1.177 148 Y CA -0.392 57.470 58.100 -0.396 0.000 1.305 148 Y CB 0.302 38.475 38.460 -0.479 0.000 1.047 148 Y HN -0.079 nan 8.280 nan 0.000 0.522 149 F N -0.507 119.519 119.950 0.127 0.000 2.613 149 F HA 0.350 4.877 4.527 -0.000 0.000 0.310 149 F C -0.298 175.495 175.800 -0.012 0.000 1.085 149 F CA -1.435 56.612 58.000 0.078 0.000 0.945 149 F CB 1.716 40.775 39.000 0.098 0.000 1.298 149 F HN -0.247 nan 8.300 nan 0.000 0.455 150 E N 1.822 122.111 120.200 0.147 0.000 2.227 150 E HA 0.376 4.726 4.350 -0.000 0.000 0.268 150 E C -2.594 174.125 176.600 0.199 0.000 0.990 150 E CA -2.145 54.292 56.400 0.061 0.000 0.856 150 E CB 1.220 30.842 29.700 -0.129 0.000 1.159 150 E HN 0.152 nan 8.360 nan 0.000 0.401 151 P HA 0.021 nan 4.420 nan 0.000 0.267 151 P C -0.237 177.104 177.300 0.068 0.000 1.205 151 P CA 0.043 63.172 63.100 0.048 0.000 0.765 151 P CB 0.485 32.172 31.700 -0.022 0.000 0.828 152 G N 2.939 111.665 108.800 -0.123 0.000 2.368 152 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.233 152 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.233 152 G C 0.406 175.111 174.900 -0.324 0.000 1.267 152 G CA -0.256 44.620 45.100 -0.374 0.000 0.873 152 G HN 0.599 nan 8.290 nan 0.000 0.539 153 D N 1.354 121.511 120.400 -0.404 0.000 2.501 153 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 153 D C 1.370 177.528 176.300 -0.237 0.000 1.198 153 D CA -0.153 53.706 54.000 -0.236 0.000 0.830 153 D CB 0.079 40.812 40.800 -0.113 0.000 1.014 153 D HN 0.392 nan 8.370 nan 0.000 0.496 154 L N -0.385 120.660 121.223 -0.298 0.000 2.693 154 L HA 0.374 4.714 4.340 -0.000 0.000 0.235 154 L C 1.363 178.147 176.870 -0.144 0.000 1.127 154 L CA 0.108 54.837 54.840 -0.184 0.000 0.914 154 L CB 0.132 42.098 42.059 -0.155 0.000 1.193 154 L HN 0.249 nan 8.230 nan 0.000 0.502 155 G N 1.048 109.704 108.800 -0.240 0.000 2.598 155 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 155 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 155 G C -0.463 174.232 174.900 -0.342 0.000 1.302 155 G CA -0.279 44.661 45.100 -0.267 0.000 0.903 155 G HN 0.086 nan 8.290 nan 0.000 0.575 156 F N 2.795 122.785 119.950 0.066 0.000 2.371 156 F HA 0.442 4.969 4.527 -0.000 0.000 0.343 156 F C -1.354 174.399 175.800 -0.078 0.000 1.150 156 F CA -1.263 56.731 58.000 -0.010 0.000 1.220 156 F CB 1.573 40.540 39.000 -0.055 0.000 1.475 156 F HN 0.304 nan 8.300 nan 0.000 0.521 157 P HA 0.241 nan 4.420 nan 0.000 0.274 157 P C -0.664 176.459 177.300 -0.294 0.000 1.246 157 P CA -0.201 62.769 63.100 -0.217 0.000 0.795 157 P CB 2.511 33.981 31.700 -0.384 0.000 1.006 158 V N 2.015 121.682 119.914 -0.412 0.000 2.531 158 V HA 0.350 4.470 4.120 -0.000 0.000 0.301 158 V C -0.656 175.216 176.094 -0.371 0.000 1.034 158 V CA -0.382 61.760 62.300 -0.263 0.000 0.865 158 V CB 1.114 32.870 31.823 -0.111 0.000 0.995 158 V HN 0.442 nan 8.190 nan 0.000 0.424 159 Y N 1.175 121.462 120.300 -0.022 0.000 2.549 159 Y HA 0.555 5.104 4.550 -0.000 0.000 0.339 159 Y C 0.122 175.997 175.900 -0.042 0.000 1.053 159 Y CA -1.227 56.859 58.100 -0.024 0.000 1.105 159 Y CB 1.236 39.684 38.460 -0.021 0.000 1.258 159 Y HN 0.487 nan 8.280 nan 0.000 0.478 160 D N 1.545 122.036 120.400 0.151 0.000 2.295 160 D HA 0.371 5.011 4.640 -0.000 0.000 0.248 160 D C -1.042 175.278 176.300 0.032 0.000 1.154 160 D CA 0.072 54.106 54.000 0.057 0.000 0.857 160 D CB 1.600 42.426 40.800 0.044 0.000 1.117 160 D HN 0.173 nan 8.370 nan 0.000 0.468 161 V N 3.369 123.267 119.914 -0.027 0.000 2.357 161 V HA 0.090 4.210 4.120 -0.000 0.000 0.281 161 V C -0.498 175.558 176.094 -0.064 0.000 1.015 161 V CA -0.952 61.310 62.300 -0.063 0.000 0.827 161 V CB 1.290 33.012 31.823 -0.169 0.000 1.018 161 V HN 0.533 nan 8.190 nan 0.000 0.432 162 D N 4.943 125.328 120.400 -0.025 0.000 2.890 162 D HA -0.256 4.384 4.640 -0.000 0.000 0.226 162 D C 1.182 177.464 176.300 -0.030 0.000 1.207 162 D CA 1.197 55.187 54.000 -0.017 0.000 0.764 162 D CB -0.520 40.279 40.800 -0.002 0.000 0.948 162 D HN 1.486 nan 8.370 nan 0.000 0.404 163 A N -1.677 121.130 122.820 -0.022 0.000 3.153 163 A HA -0.083 4.237 4.320 -0.000 0.000 0.265 163 A C 0.762 178.325 177.584 -0.034 0.000 1.212 163 A CA 1.891 53.915 52.037 -0.022 0.000 1.018 163 A CB -1.516 17.473 19.000 -0.019 0.000 1.130 163 A HN 1.668 nan 8.150 nan 0.000 0.873 164 A N -0.334 122.454 122.820 -0.054 0.000 2.356 164 A HA 0.649 4.969 4.320 -0.000 0.000 0.310 164 A C -0.157 177.393 177.584 -0.056 0.000 1.075 164 A CA -0.469 51.528 52.037 -0.067 0.000 0.746 164 A CB 0.850 19.776 19.000 -0.124 0.000 1.221 164 A HN 0.397 nan 8.150 nan 0.000 0.443 165 K N 2.466 122.849 120.400 -0.027 0.000 2.285 165 K HA 0.465 4.785 4.320 -0.000 0.000 0.286 165 K C -0.826 175.762 176.600 -0.020 0.000 1.072 165 K CA 0.404 56.684 56.287 -0.012 0.000 0.913 165 K CB 0.835 33.335 32.500 0.000 0.000 1.067 165 K HN 0.718 nan 8.250 nan 0.000 0.479 166 M N 1.479 121.064 119.600 -0.025 0.000 2.383 166 M HA 0.369 4.849 4.480 -0.000 0.000 0.325 166 M C 0.211 176.518 176.300 0.011 0.000 1.092 166 M CA -0.711 54.564 55.300 -0.040 0.000 0.961 166 M CB 2.310 34.821 32.600 -0.148 0.000 1.672 166 M HN 0.685 nan 8.290 nan 0.000 0.438 167 G N 2.611 111.404 108.800 -0.010 0.000 2.473 167 G HA2 0.869 4.829 3.960 -0.000 0.000 0.321 167 G HA3 0.869 4.829 3.960 -0.000 0.000 0.321 167 G C -1.213 173.647 174.900 -0.067 0.000 1.200 167 G CA -0.720 44.364 45.100 -0.026 0.000 0.963 167 G HN 0.617 nan 8.290 nan 0.000 0.483 168 M N 0.681 120.199 119.600 -0.136 0.000 2.465 168 M HA 0.542 5.022 4.480 -0.000 0.000 0.316 168 M C -1.192 174.835 176.300 -0.456 0.000 1.121 168 M CA -0.654 54.496 55.300 -0.251 0.000 0.934 168 M CB 2.432 34.967 32.600 -0.110 0.000 1.692 168 M HN 0.599 nan 8.290 nan 0.000 0.444 169 F N 1.082 120.855 119.950 -0.296 0.000 2.603 169 F HA 0.890 5.417 4.527 -0.000 0.000 0.317 169 F C -1.617 174.226 175.800 0.071 0.000 1.066 169 F CA -1.256 56.614 58.000 -0.217 0.000 0.941 169 F CB 1.130 39.965 39.000 -0.274 0.000 1.291 169 F HN 0.427 nan 8.300 nan 0.000 0.472 170 I N 3.046 123.909 120.570 0.490 0.000 2.439 170 I HA 0.550 4.720 4.170 -0.000 0.000 0.285 170 I C 0.631 177.042 176.117 0.490 0.000 1.021 170 I CA -0.572 60.952 61.300 0.374 0.000 1.091 170 I CB 1.293 39.463 38.000 0.284 0.000 1.242 170 I HN 1.196 nan 8.210 nan 0.000 0.439 171 A N 6.202 129.335 122.820 0.523 0.000 5.213 171 A HA -0.379 3.941 4.320 -0.000 0.000 0.347 171 A C 1.945 179.770 177.584 0.403 0.000 1.682 171 A CA 2.206 54.523 52.037 0.467 0.000 0.701 171 A CB -1.452 17.747 19.000 0.333 0.000 1.474 171 A HN 0.894 nan 8.150 nan 0.000 0.405 172 N N 0.059 118.972 118.700 0.354 0.000 2.184 172 N HA -0.255 4.485 4.740 -0.000 0.000 0.190 172 N C 1.198 176.982 175.510 0.457 0.000 1.011 172 N CA 2.270 55.538 53.050 0.365 0.000 0.867 172 N CB -0.573 38.164 38.487 0.416 0.000 0.993 172 N HN 0.636 nan 8.380 nan 0.000 0.433 173 D N 0.769 121.463 120.400 0.491 0.000 2.203 173 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 173 D C 1.988 178.477 176.300 0.315 0.000 0.997 173 D CA 0.929 55.236 54.000 0.512 0.000 0.863 173 D CB -0.348 40.788 40.800 0.559 0.000 0.928 173 D HN 0.658 nan 8.370 nan 0.000 0.458 174 R N 0.984 121.546 120.500 0.102 0.000 2.241 174 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 174 R C 1.654 178.066 176.300 0.187 0.000 1.101 174 R CA 0.898 56.954 56.100 -0.073 0.000 0.995 174 R CB -0.275 29.782 30.300 -0.406 0.000 0.870 174 R HN 0.136 nan 8.270 nan 0.000 0.463 175 R N -0.378 120.158 120.500 0.059 0.000 2.276 175 R HA 0.054 4.394 4.340 -0.000 0.000 0.196 175 R C -0.406 175.661 176.300 -0.389 0.000 0.961 175 R CA 0.346 56.321 56.100 -0.209 0.000 1.024 175 R CB 0.151 30.246 30.300 -0.341 0.000 0.940 175 R HN 0.169 nan 8.270 nan 0.000 0.480 176 W N 2.303 123.552 121.300 -0.085 0.000 2.291 176 W HA 0.281 4.941 4.660 -0.000 0.000 0.312 176 W C -1.567 174.940 176.519 -0.020 0.000 1.061 176 W CA -2.499 54.755 57.345 -0.152 0.000 1.296 176 W CB 0.963 30.166 29.460 -0.429 0.000 1.223 176 W HN -0.138 nan 8.180 nan 0.000 0.421 177 P HA -0.218 nan 4.420 nan 0.000 0.219 177 P C 0.749 178.079 177.300 0.050 0.000 1.146 177 P CA 1.686 64.798 63.100 0.020 0.000 0.808 177 P CB 0.563 32.194 31.700 -0.114 0.000 0.779 178 E N 0.521 120.758 120.200 0.060 0.000 2.077 178 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 178 E C 2.354 178.824 176.600 -0.217 0.000 0.989 178 E CA 1.552 57.935 56.400 -0.028 0.000 0.800 178 E CB -1.052 28.677 29.700 0.050 0.000 0.746 178 E HN 0.205 nan 8.360 nan 0.000 0.452 179 A N 0.244 122.894 122.820 -0.284 0.000 1.865 179 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 179 A C 1.886 179.205 177.584 -0.441 0.000 1.191 179 A CA 1.553 53.110 52.037 -0.800 0.000 0.623 179 A CB -1.152 17.599 19.000 -0.415 0.000 0.826 179 A HN 0.378 nan 8.150 nan 0.000 0.444 180 W N -0.719 120.433 121.300 -0.247 0.000 2.355 180 W HA -0.108 4.552 4.660 -0.000 0.000 0.309 180 W C 2.494 178.935 176.519 -0.130 0.000 1.206 180 W CA 1.596 58.850 57.345 -0.152 0.000 1.284 180 W CB -0.373 29.003 29.460 -0.139 0.000 1.145 180 W HN 0.247 nan 8.180 nan 0.000 0.502 181 R N 0.726 121.272 120.500 0.078 0.000 2.083 181 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 181 R C 1.928 178.225 176.300 -0.005 0.000 1.137 181 R CA 1.921 58.019 56.100 -0.004 0.000 0.951 181 R CB -1.252 28.985 30.300 -0.105 0.000 0.851 181 R HN 0.106 nan 8.270 nan 0.000 0.434 182 V N 0.650 120.523 119.914 -0.069 0.000 2.287 182 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 182 V C 2.339 178.449 176.094 0.026 0.000 1.053 182 V CA 2.293 64.579 62.300 -0.024 0.000 1.027 182 V CB -0.447 31.352 31.823 -0.040 0.000 0.646 182 V HN 0.357 nan 8.190 nan 0.000 0.447 183 M N -0.045 119.556 119.600 0.002 0.000 2.319 183 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 183 M C 2.230 178.575 176.300 0.075 0.000 1.068 183 M CA 1.653 56.969 55.300 0.027 0.000 1.118 183 M CB -0.699 31.890 32.600 -0.017 0.000 1.395 183 M HN 0.487 nan 8.290 nan 0.000 0.435 184 G N 0.588 109.467 108.800 0.132 0.000 2.408 184 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 184 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 184 G C 1.488 176.558 174.900 0.282 0.000 1.150 184 G CA 0.416 45.643 45.100 0.213 0.000 0.776 184 G HN 0.332 nan 8.290 nan 0.000 0.542 185 L N -0.282 121.107 121.223 0.278 0.000 2.201 185 L HA 0.070 4.410 4.340 -0.000 0.000 0.212 185 L C 2.753 179.709 176.870 0.144 0.000 1.105 185 L CA 0.532 55.532 54.840 0.266 0.000 0.775 185 L CB -0.112 42.031 42.059 0.141 0.000 0.913 185 L HN 0.108 nan 8.230 nan 0.000 0.440 186 R N 0.174 120.728 120.500 0.089 0.000 2.319 186 R HA 0.082 4.422 4.340 -0.000 0.000 0.204 186 R C 1.120 177.435 176.300 0.026 0.000 0.954 186 R CA 0.591 56.715 56.100 0.040 0.000 1.066 186 R CB 0.004 30.310 30.300 0.010 0.000 0.991 186 R HN 0.436 nan 8.270 nan 0.000 0.486 187 G N 0.796 109.619 108.800 0.038 0.000 2.143 187 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.248 187 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.248 187 G C 0.252 175.160 174.900 0.013 0.000 0.991 187 G CA 0.096 45.201 45.100 0.009 0.000 0.689 187 G HN 0.512 nan 8.290 nan 0.000 0.522 188 A N -0.425 122.411 122.820 0.027 0.000 2.540 188 A HA 0.550 4.870 4.320 -0.000 0.000 0.239 188 A C 1.093 178.714 177.584 0.063 0.000 1.061 188 A CA 1.258 53.316 52.037 0.036 0.000 0.758 188 A CB 0.221 19.245 19.000 0.040 0.000 0.991 188 A HN 0.580 nan 8.150 nan 0.000 0.502 189 E N 1.185 121.430 120.200 0.074 0.000 2.340 189 E HA 0.231 4.581 4.350 -0.000 0.000 0.198 189 E C -0.400 176.331 176.600 0.219 0.000 0.961 189 E CA 0.485 56.969 56.400 0.141 0.000 0.905 189 E CB 0.355 30.123 29.700 0.113 0.000 0.884 189 E HN 0.722 nan 8.360 nan 0.000 0.491 190 I N 1.520 122.168 120.570 0.130 0.000 2.569 190 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 190 I C -0.948 175.223 176.117 0.091 0.000 1.088 190 I CA -0.669 60.718 61.300 0.144 0.000 1.047 190 I CB 2.423 40.437 38.000 0.023 0.000 1.237 190 I HN -0.118 nan 8.210 nan 0.000 0.421 191 I N 6.119 126.775 120.570 0.143 0.000 2.448 191 I HA 0.382 4.552 4.170 -0.000 0.000 0.281 191 I C -0.367 175.845 176.117 0.159 0.000 1.027 191 I CA -0.432 60.910 61.300 0.069 0.000 1.111 191 I CB 1.283 39.258 38.000 -0.041 0.000 1.236 191 I HN 0.675 nan 8.210 nan 0.000 0.452 192 C N 3.146 122.459 119.300 0.020 0.000 3.044 192 C HA 1.087 5.547 4.460 -0.000 0.000 0.315 192 C C 0.193 174.718 174.990 -0.775 0.000 1.320 192 C CA -0.554 58.407 59.018 -0.094 0.000 1.582 192 C CB 1.115 28.865 27.740 0.018 0.000 2.039 192 C HN 0.971 nan 8.230 nan 0.000 0.466 193 G N -0.602 107.623 108.800 -0.957 0.000 2.322 193 G HA2 0.673 4.633 3.960 -0.000 0.000 0.295 193 G HA3 0.673 4.633 3.960 -0.000 0.000 0.295 193 G C -0.812 173.859 174.900 -0.382 0.000 1.369 193 G CA 0.122 44.605 45.100 -1.029 0.000 0.821 193 G HN 1.667 nan 8.290 nan 0.000 0.536 194 G N -1.693 107.039 108.800 -0.113 0.000 2.932 194 G HA2 0.998 4.958 3.960 -0.000 0.000 0.283 194 G HA3 0.998 4.958 3.960 -0.000 0.000 0.283 194 G C -1.181 173.858 174.900 0.231 0.000 1.336 194 G CA -0.334 44.799 45.100 0.054 0.000 1.056 194 G HN 1.865 nan 8.290 nan 0.000 0.522 195 Y N -2.367 117.988 120.300 0.091 0.000 2.641 195 Y HA 0.598 5.148 4.550 -0.000 0.000 0.333 195 Y C -1.359 174.486 175.900 -0.091 0.000 1.174 195 Y CA -1.673 56.452 58.100 0.041 0.000 1.057 195 Y CB 1.130 39.638 38.460 0.080 0.000 1.322 195 Y HN 0.351 nan 8.280 nan 0.000 0.457 196 N N 1.883 120.567 118.700 -0.027 0.000 2.573 196 N HA 0.344 5.083 4.740 -0.000 0.000 0.262 196 N C -1.507 173.831 175.510 -0.286 0.000 1.029 196 N CA -0.471 52.370 53.050 -0.347 0.000 0.882 196 N CB 2.057 39.938 38.487 -1.009 0.000 1.204 196 N HN 0.727 nan 8.380 nan 0.000 0.519 197 T N 2.466 116.967 114.554 -0.089 0.000 2.912 197 T HA 0.345 4.695 4.350 -0.000 0.000 0.326 197 T C -2.602 172.024 174.700 -0.123 0.000 1.080 197 T CA -1.283 60.753 62.100 -0.106 0.000 1.000 197 T CB 1.793 70.613 68.868 -0.079 0.000 1.008 197 T HN 0.107 nan 8.240 nan 0.000 0.473 198 P HA 0.107 nan 4.420 nan 0.000 0.268 198 P C 1.176 178.471 177.300 -0.008 0.000 1.204 198 P CA -0.195 62.827 63.100 -0.131 0.000 0.768 198 P CB 0.408 32.022 31.700 -0.143 0.000 0.842 199 T N -1.194 113.370 114.554 0.017 0.000 3.163 199 T HA -0.086 4.264 4.350 -0.000 0.000 0.260 199 T C 0.560 175.359 174.700 0.166 0.000 1.156 199 T CA 0.762 62.901 62.100 0.066 0.000 1.072 199 T CB -0.673 68.222 68.868 0.044 0.000 0.937 199 T HN 0.477 nan 8.240 nan 0.000 0.528 200 H N 0.502 119.642 119.070 0.117 0.000 2.589 200 H HA 0.526 5.082 4.556 -0.000 0.000 0.351 200 H C -1.611 173.863 175.328 0.245 0.000 1.074 200 H CA -0.793 55.366 56.048 0.184 0.000 1.203 200 H CB 1.632 31.531 29.762 0.229 0.000 1.558 200 H HN 0.096 nan 8.280 nan 0.000 0.522 201 N N 5.898 124.310 118.700 -0.480 0.000 2.524 201 N HA 0.264 5.004 4.740 -0.000 0.000 0.261 201 N C -2.148 173.013 175.510 -0.582 0.000 0.998 201 N CA -2.062 50.763 53.050 -0.376 0.000 0.915 201 N CB 2.095 40.516 38.487 -0.111 0.000 1.187 201 N HN 0.324 nan 8.380 nan 0.000 0.507 202 P HA -0.127 nan 4.420 nan 0.000 0.215 202 P C -1.452 175.860 177.300 0.019 0.000 1.157 202 P CA 1.350 64.287 63.100 -0.272 0.000 0.874 202 P CB -0.347 31.096 31.700 -0.427 0.000 0.790 203 P HA -0.009 nan 4.420 nan 0.000 0.225 203 P C 0.192 177.469 177.300 -0.039 0.000 1.156 203 P CA 1.395 64.525 63.100 0.049 0.000 0.787 203 P CB 0.218 31.947 31.700 0.049 0.000 0.802 204 V N 2.083 121.942 119.914 -0.091 0.000 2.502 204 V HA 0.143 4.263 4.120 -0.000 0.000 0.261 204 V C -1.583 174.432 176.094 -0.132 0.000 0.996 204 V CA -0.932 61.265 62.300 -0.173 0.000 1.095 204 V CB 1.173 32.809 31.823 -0.312 0.000 1.325 204 V HN -0.002 nan 8.190 nan 0.000 0.574 205 P HA -0.202 nan 4.420 nan 0.000 0.223 205 P C 1.293 178.669 177.300 0.126 0.000 1.144 205 P CA 1.052 64.189 63.100 0.062 0.000 0.783 205 P CB 0.336 32.132 31.700 0.161 0.000 0.771 206 Q N -0.504 119.341 119.800 0.076 0.000 2.515 206 Q HA -0.131 4.209 4.340 -0.000 0.000 0.212 206 Q C 0.750 176.986 176.000 0.394 0.000 0.970 206 Q CA 1.088 57.011 55.803 0.201 0.000 0.941 206 Q CB -1.138 27.684 28.738 0.139 0.000 0.998 206 Q HN 0.550 nan 8.270 nan 0.000 0.518 207 H N -0.526 118.600 119.070 0.093 0.000 2.893 207 H HA 0.115 4.670 4.556 -0.000 0.000 0.270 207 H C 0.472 175.753 175.328 -0.078 0.000 1.095 207 H CA -0.390 55.642 56.048 -0.026 0.000 1.186 207 H CB 0.834 30.641 29.762 0.075 0.000 1.562 207 H HN 0.177 nan 8.280 nan 0.000 0.536 208 D N 0.925 121.434 120.400 0.181 0.000 2.116 208 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 208 D C 2.093 178.452 176.300 0.099 0.000 0.998 208 D CA 1.344 55.441 54.000 0.161 0.000 0.836 208 D CB -0.341 40.604 40.800 0.242 0.000 0.951 208 D HN 0.673 nan 8.370 nan 0.000 0.449 209 H N -0.152 118.952 119.070 0.056 0.000 2.567 209 H HA 0.039 4.595 4.556 -0.000 0.000 0.276 209 H C 1.560 176.875 175.328 -0.022 0.000 1.016 209 H CA 0.430 56.488 56.048 0.016 0.000 1.186 209 H CB -0.512 29.251 29.762 0.002 0.000 1.351 209 H HN 0.225 nan 8.280 nan 0.000 0.605 210 L N 0.419 121.369 121.223 -0.455 0.000 2.693 210 L HA 0.099 4.439 4.340 -0.000 0.000 0.235 210 L C 1.844 178.572 176.870 -0.238 0.000 1.127 210 L CA 0.082 54.656 54.840 -0.444 0.000 0.914 210 L CB 0.159 41.741 42.059 -0.794 0.000 1.193 210 L HN 0.077 nan 8.230 nan 0.000 0.502 211 T N -0.366 114.142 114.554 -0.078 0.000 2.624 211 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 211 T C 2.111 176.855 174.700 0.074 0.000 1.041 211 T CA 2.299 64.413 62.100 0.023 0.000 1.159 211 T CB -0.134 68.754 68.868 0.034 0.000 0.863 211 T HN 0.336 nan 8.240 nan 0.000 0.434 212 S N 0.288 116.050 115.700 0.103 0.000 2.355 212 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 212 S C 1.776 176.492 174.600 0.194 0.000 1.031 212 S CA 1.160 59.496 58.200 0.226 0.000 0.993 212 S CB -0.632 62.748 63.200 0.300 0.000 0.859 212 S HN 0.438 nan 8.310 nan 0.000 0.453 213 F N 2.096 122.027 119.950 -0.032 0.000 2.065 213 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 213 F C 2.084 177.861 175.800 -0.039 0.000 1.112 213 F CA 2.476 60.422 58.000 -0.090 0.000 1.212 213 F CB -1.045 37.828 39.000 -0.212 0.000 0.975 213 F HN 0.431 nan 8.300 nan 0.000 0.476 214 H N -2.664 116.297 119.070 -0.182 0.000 2.387 214 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 214 H C 2.150 177.326 175.328 -0.254 0.000 1.090 214 H CA 1.205 57.065 56.048 -0.313 0.000 1.332 214 H CB -0.273 29.414 29.762 -0.125 0.000 1.386 214 H HN 0.462 nan 8.280 nan 0.000 0.516 215 H N 0.929 119.943 119.070 -0.094 0.000 2.299 215 H HA -0.080 4.476 4.556 -0.000 0.000 0.302 215 H C 2.151 177.378 175.328 -0.167 0.000 1.078 215 H CA 1.533 57.486 56.048 -0.159 0.000 1.323 215 H CB -0.479 29.177 29.762 -0.176 0.000 1.381 215 H HN 0.199 nan 8.280 nan 0.000 0.498 216 L N -0.344 120.604 121.223 -0.458 0.000 2.083 216 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 216 L C 2.559 179.192 176.870 -0.394 0.000 1.083 216 L CA 1.043 55.599 54.840 -0.473 0.000 0.752 216 L CB -0.502 41.399 42.059 -0.264 0.000 0.899 216 L HN 0.317 nan 8.230 nan 0.000 0.433 217 L N -0.524 120.430 121.223 -0.448 0.000 2.042 217 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 217 L C 2.563 179.191 176.870 -0.404 0.000 1.076 217 L CA 1.820 56.370 54.840 -0.484 0.000 0.749 217 L CB -0.496 41.123 42.059 -0.733 0.000 0.893 217 L HN 0.077 nan 8.230 nan 0.000 0.432 218 S N -0.793 114.685 115.700 -0.370 0.000 2.368 218 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 218 S C 1.889 176.241 174.600 -0.413 0.000 1.030 218 S CA 1.669 59.660 58.200 -0.347 0.000 0.999 218 S CB -0.258 62.815 63.200 -0.211 0.000 0.844 218 S HN 0.393 nan 8.310 nan 0.000 0.459 219 M N 1.443 120.858 119.600 -0.308 0.000 2.099 219 M HA -0.032 4.448 4.480 -0.000 0.000 0.262 219 M C 2.195 178.296 176.300 -0.331 0.000 1.067 219 M CA 1.382 56.558 55.300 -0.207 0.000 1.124 219 M CB -1.536 31.000 32.600 -0.106 0.000 1.353 219 M HN 0.347 nan 8.290 nan 0.000 0.410 220 Q N -0.096 119.525 119.800 -0.298 0.000 2.050 220 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 220 Q C 2.257 178.098 176.000 -0.266 0.000 0.980 220 Q CA 1.797 57.455 55.803 -0.242 0.000 0.840 220 Q CB -0.304 28.305 28.738 -0.214 0.000 0.898 220 Q HN 0.571 nan 8.270 nan 0.000 0.424 221 A N 0.920 123.536 122.820 -0.341 0.000 1.898 221 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 221 A C 2.284 179.570 177.584 -0.497 0.000 1.181 221 A CA 1.595 53.455 52.037 -0.294 0.000 0.620 221 A CB -1.261 17.548 19.000 -0.319 0.000 0.819 221 A HN 0.480 nan 8.150 nan 0.000 0.442 222 G N -0.618 107.569 108.800 -1.021 0.000 2.459 222 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 222 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 222 G C 1.879 176.249 174.900 -0.884 0.000 1.183 222 G CA 1.400 45.445 45.100 -1.758 0.000 0.776 222 G HN 0.470 nan 8.290 nan 0.000 0.552 223 S N -0.215 115.128 115.700 -0.595 0.000 2.351 223 S HA -0.168 4.302 4.470 -0.000 0.000 0.220 223 S C 1.977 176.559 174.600 -0.030 0.000 1.035 223 S CA 1.457 59.606 58.200 -0.085 0.000 1.031 223 S CB -0.539 62.650 63.200 -0.018 0.000 0.928 223 S HN 0.495 nan 8.310 nan 0.000 0.433 224 Y N 2.422 122.628 120.300 -0.157 0.000 2.040 224 Y HA -0.275 4.275 4.550 0.000 0.000 0.275 224 Y C 2.297 178.277 175.900 0.134 0.000 1.171 224 Y CA 2.033 60.118 58.100 -0.025 0.000 1.123 224 Y CB -0.931 37.505 38.460 -0.041 0.000 0.963 224 Y HN 0.333 nan 8.280 nan 0.000 0.493 225 Q N -0.457 119.159 119.800 -0.308 0.000 2.291 225 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 225 Q C 1.158 176.888 176.000 -0.450 0.000 0.976 225 Q CA 1.247 56.645 55.803 -0.676 0.000 0.875 225 Q CB -0.114 28.292 28.738 -0.553 0.000 0.927 225 Q HN 0.593 nan 8.270 nan 0.000 0.450 226 N N -0.698 117.924 118.700 -0.129 0.000 2.184 226 N HA 0.073 4.813 4.740 -0.000 0.000 0.206 226 N C 0.274 175.789 175.510 0.009 0.000 1.151 226 N CA 0.657 53.732 53.050 0.042 0.000 0.878 226 N CB 1.432 40.014 38.487 0.159 0.000 1.014 226 N HN 0.248 nan 8.380 nan 0.000 0.512 227 G N 1.437 110.252 108.800 0.025 0.000 2.366 227 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.299 227 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.299 227 G C -0.067 174.820 174.900 -0.021 0.000 1.020 227 G CA 0.641 45.743 45.100 0.003 0.000 1.026 227 G HN 0.545 nan 8.290 nan 0.000 0.512 228 A N -0.853 121.980 122.820 0.022 0.000 2.401 228 A HA 0.782 5.102 4.320 -0.000 0.000 0.310 228 A C -0.209 177.429 177.584 0.091 0.000 1.075 228 A CA -0.919 51.173 52.037 0.092 0.000 0.746 228 A CB 1.107 20.224 19.000 0.194 0.000 1.277 228 A HN 0.586 nan 8.150 nan 0.000 0.425 229 W N 1.356 122.725 121.300 0.115 0.000 2.202 229 W HA 0.481 5.141 4.660 -0.000 0.000 0.332 229 W C 0.862 177.486 176.519 0.175 0.000 1.263 229 W CA 1.014 58.430 57.345 0.118 0.000 1.223 229 W CB 1.226 30.730 29.460 0.075 0.000 1.128 229 W HN 0.868 nan 8.180 nan 0.000 0.573 230 S N 1.124 117.089 115.700 0.442 0.000 2.588 230 S HA 0.942 5.412 4.470 -0.000 0.000 0.275 230 S C -1.064 173.764 174.600 0.380 0.000 1.130 230 S CA -1.007 57.450 58.200 0.428 0.000 0.855 230 S CB 2.029 65.581 63.200 0.587 0.000 1.116 230 S HN 0.988 nan 8.310 nan 0.000 0.472 231 A N 0.375 123.426 122.820 0.386 0.000 2.488 231 A HA 0.917 5.237 4.320 -0.000 0.000 0.298 231 A C -0.710 177.129 177.584 0.425 0.000 1.044 231 A CA -0.423 51.814 52.037 0.334 0.000 0.693 231 A CB 1.278 20.418 19.000 0.234 0.000 1.272 231 A HN 1.996 nan 8.150 nan 0.000 0.402 232 A N 1.060 124.156 122.820 0.460 0.000 2.335 232 A HA 0.826 5.146 4.320 -0.000 0.000 0.304 232 A C -0.129 177.724 177.584 0.449 0.000 1.118 232 A CA 0.125 52.541 52.037 0.632 0.000 0.757 232 A CB 1.061 20.594 19.000 0.889 0.000 1.188 232 A HN 2.345 nan 8.150 nan 0.000 0.460 233 A N 2.147 125.094 122.820 0.211 0.000 2.258 233 A HA 0.748 5.068 4.320 -0.000 0.000 0.316 233 A C 0.443 177.736 177.584 -0.484 0.000 1.279 233 A CA 0.128 52.147 52.037 -0.029 0.000 0.876 233 A CB 0.496 19.499 19.000 0.005 0.000 1.170 233 A HN 1.600 nan 8.150 nan 0.000 0.520 234 G N 0.889 109.252 108.800 -0.729 0.000 2.441 234 G HA2 0.540 4.500 3.960 -0.000 0.000 0.334 234 G HA3 0.540 4.500 3.960 -0.000 0.000 0.334 234 G C -0.507 174.126 174.900 -0.445 0.000 1.161 234 G CA -0.699 43.673 45.100 -1.214 0.000 0.935 234 G HN 0.757 nan 8.290 nan 0.000 0.488 235 K N 0.323 120.515 120.400 -0.347 0.000 2.367 235 K HA 0.657 4.977 4.320 -0.000 0.000 0.263 235 K C -0.042 176.474 176.600 -0.140 0.000 1.000 235 K CA -0.454 55.735 56.287 -0.162 0.000 0.891 235 K CB 1.033 33.467 32.500 -0.109 0.000 1.117 235 K HN 0.610 nan 8.250 nan 0.000 0.443 236 A N 2.988 125.756 122.820 -0.086 0.000 2.392 236 A HA 0.962 5.282 4.320 -0.000 0.000 0.283 236 A C 0.064 177.622 177.584 -0.043 0.000 1.197 236 A CA -0.297 51.705 52.037 -0.058 0.000 0.895 236 A CB 0.877 19.861 19.000 -0.027 0.000 1.400 236 A HN 1.046 nan 8.150 nan 0.000 0.461 237 G N -1.905 106.872 108.800 -0.039 0.000 2.655 237 G HA2 0.307 4.267 3.960 -0.000 0.000 0.680 237 G HA3 0.307 4.267 3.960 -0.000 0.000 0.680 237 G C -0.319 174.558 174.900 -0.040 0.000 1.302 237 G CA -0.026 45.057 45.100 -0.029 0.000 0.872 237 G HN 1.846 nan 8.290 nan 0.000 0.540 238 M N 1.428 121.013 119.600 -0.025 0.000 2.455 238 M HA 0.463 4.943 4.480 -0.000 0.000 0.331 238 M C 0.302 176.593 176.300 -0.016 0.000 1.481 238 M CA -0.023 55.261 55.300 -0.027 0.000 1.362 238 M CB -0.201 32.394 32.600 -0.009 0.000 1.564 238 M HN 0.496 nan 8.290 nan 0.000 0.458 239 E N 3.939 124.117 120.200 -0.038 0.000 2.081 239 E HA 0.161 4.511 4.350 -0.000 0.000 0.276 239 E C -0.482 176.122 176.600 0.006 0.000 0.950 239 E CA -0.083 56.313 56.400 -0.006 0.000 0.776 239 E CB 0.490 30.179 29.700 -0.018 0.000 1.094 239 E HN 0.583 nan 8.360 nan 0.000 0.402 240 E N 3.998 124.246 120.200 0.080 0.000 2.476 240 E HA -0.292 4.058 4.350 -0.000 0.000 0.251 240 E C -0.416 176.242 176.600 0.097 0.000 1.130 240 E CA 0.911 57.402 56.400 0.151 0.000 0.736 240 E CB -1.596 28.255 29.700 0.252 0.000 1.298 240 E HN 0.908 nan 8.360 nan 0.000 0.400 241 N N -2.957 115.773 118.700 0.050 0.000 2.925 241 N HA -0.213 4.527 4.740 -0.000 0.000 0.244 241 N C -0.105 175.386 175.510 -0.031 0.000 1.000 241 N CA 1.249 54.319 53.050 0.033 0.000 0.895 241 N CB -1.730 36.806 38.487 0.083 0.000 1.119 241 N HN 0.492 nan 8.380 nan 0.000 0.569 242 C N 1.734 120.963 119.300 -0.118 0.000 2.319 242 C HA 0.641 5.101 4.460 -0.000 0.000 0.323 242 C C 0.559 175.422 174.990 -0.213 0.000 1.277 242 C CA -0.900 57.947 59.018 -0.285 0.000 1.517 242 C CB 0.329 27.726 27.740 -0.571 0.000 2.206 242 C HN 0.300 nan 8.230 nan 0.000 0.486 243 M N 7.196 126.699 119.600 -0.163 0.000 2.184 243 M HA 0.480 4.960 4.480 -0.000 0.000 0.351 243 M C -0.990 175.234 176.300 -0.128 0.000 1.395 243 M CA -0.000 55.238 55.300 -0.103 0.000 1.117 243 M CB -0.009 32.563 32.600 -0.046 0.000 1.708 243 M HN 0.605 nan 8.290 nan 0.000 0.468 244 L N 5.278 126.431 121.223 -0.117 0.000 2.334 244 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 244 L C -0.428 176.405 176.870 -0.060 0.000 1.036 244 L CA -1.338 53.431 54.840 -0.118 0.000 0.807 244 L CB 1.459 43.431 42.059 -0.145 0.000 1.231 244 L HN 0.623 nan 8.230 nan 0.000 0.438 245 L N 1.539 122.743 121.223 -0.031 0.000 2.453 245 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 245 L C 0.659 177.572 176.870 0.072 0.000 1.182 245 L CA 0.680 55.523 54.840 0.005 0.000 0.858 245 L CB 1.044 43.096 42.059 -0.011 0.000 1.120 245 L HN 0.673 nan 8.230 nan 0.000 0.474 246 G N 1.681 110.502 108.800 0.035 0.000 3.411 246 G HA2 0.122 4.082 3.960 -0.000 0.000 0.186 246 G HA3 0.122 4.082 3.960 -0.000 0.000 0.186 246 G C -0.087 174.973 174.900 0.267 0.000 1.766 246 G CA 0.003 45.161 45.100 0.097 0.000 0.971 246 G HN 0.913 nan 8.290 nan 0.000 0.590 247 H N -0.500 118.681 119.070 0.185 0.000 2.692 247 H HA -0.140 4.416 4.556 -0.000 0.000 0.316 247 H C 0.072 175.634 175.328 0.390 0.000 1.176 247 H CA -0.156 56.040 56.048 0.246 0.000 1.142 247 H CB -1.249 28.670 29.762 0.262 0.000 1.475 247 H HN 0.223 nan 8.280 nan 0.000 0.423 248 S N 0.207 116.163 115.700 0.427 0.000 2.579 248 S HA 0.342 4.812 4.470 -0.000 0.000 0.275 248 S C 0.645 175.443 174.600 0.329 0.000 1.345 248 S CA 0.092 58.538 58.200 0.411 0.000 1.031 248 S CB 1.330 64.658 63.200 0.215 0.000 0.892 248 S HN 0.594 nan 8.310 nan 0.000 0.529 249 C N 1.170 120.665 119.300 0.325 0.000 3.321 249 C HA 0.776 5.236 4.460 -0.000 0.000 0.329 249 C C -1.241 173.878 174.990 0.215 0.000 1.394 249 C CA -1.105 58.044 59.018 0.217 0.000 1.291 249 C CB -0.127 27.704 27.740 0.152 0.000 1.606 249 C HN 0.759 nan 8.230 nan 0.000 0.463 250 I N 1.690 122.366 120.570 0.177 0.000 2.498 250 I HA 0.659 4.829 4.170 -0.000 0.000 0.290 250 I C -0.714 175.526 176.117 0.206 0.000 1.032 250 I CA -0.604 60.822 61.300 0.210 0.000 1.073 250 I CB 2.002 40.114 38.000 0.188 0.000 1.251 250 I HN 0.611 nan 8.210 nan 0.000 0.426 251 V N 4.258 124.319 119.914 0.246 0.000 2.680 251 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 251 V C 0.345 176.538 176.094 0.166 0.000 1.052 251 V CA -0.687 61.712 62.300 0.165 0.000 0.908 251 V CB 1.816 33.694 31.823 0.092 0.000 1.001 251 V HN 0.851 nan 8.190 nan 0.000 0.431 252 A N 5.256 128.037 122.820 -0.064 0.000 2.287 252 A HA 0.638 4.958 4.320 -0.000 0.000 0.273 252 A C -1.358 175.896 177.584 -0.550 0.000 1.091 252 A CA -1.419 50.254 52.037 -0.607 0.000 0.817 252 A CB 0.160 18.849 19.000 -0.519 0.000 1.069 252 A HN 0.688 nan 8.150 nan 0.000 0.492 253 P HA -0.088 nan 4.420 nan 0.000 0.239 253 P C 0.937 178.141 177.300 -0.159 0.000 1.184 253 P CA 1.648 64.497 63.100 -0.419 0.000 0.760 253 P CB -0.264 31.145 31.700 -0.486 0.000 0.884 254 T N -5.581 108.864 114.554 -0.182 0.000 3.081 254 T HA 0.357 4.707 4.350 -0.000 0.000 0.250 254 T C 1.588 176.258 174.700 -0.050 0.000 1.100 254 T CA 0.580 62.653 62.100 -0.045 0.000 1.038 254 T CB -0.476 68.320 68.868 -0.120 0.000 0.962 254 T HN 0.207 nan 8.240 nan 0.000 0.516 255 G N 1.316 110.072 108.800 -0.073 0.000 2.195 255 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 255 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 255 G C -0.213 174.615 174.900 -0.120 0.000 0.984 255 G CA -0.151 44.894 45.100 -0.092 0.000 0.633 255 G HN 0.625 nan 8.290 nan 0.000 0.525 256 E N 0.360 120.488 120.200 -0.119 0.000 2.324 256 E HA 0.416 4.766 4.350 -0.000 0.000 0.271 256 E C 0.592 177.164 176.600 -0.048 0.000 1.028 256 E CA -0.332 56.013 56.400 -0.091 0.000 0.890 256 E CB 0.920 30.570 29.700 -0.084 0.000 1.004 256 E HN 0.421 nan 8.360 nan 0.000 0.431 257 I N 4.102 124.648 120.570 -0.040 0.000 2.436 257 I HA -0.073 4.097 4.170 -0.000 0.000 0.289 257 I C 1.276 177.409 176.117 0.026 0.000 1.083 257 I CA -0.078 61.218 61.300 -0.006 0.000 1.372 257 I CB 0.537 38.514 38.000 -0.038 0.000 1.408 257 I HN 0.471 nan 8.210 nan 0.000 0.516 258 V N 3.176 123.138 119.914 0.080 0.000 3.590 258 V HA 0.518 4.638 4.120 -0.000 0.000 0.265 258 V C 0.698 176.844 176.094 0.087 0.000 1.239 258 V CA 0.289 62.648 62.300 0.099 0.000 1.117 258 V CB -0.288 31.642 31.823 0.178 0.000 0.818 258 V HN 0.717 nan 8.190 nan 0.000 0.451 259 A N 0.578 123.449 122.820 0.085 0.000 2.566 259 A HA 0.836 5.156 4.320 -0.000 0.000 0.297 259 A C -1.693 175.935 177.584 0.073 0.000 1.059 259 A CA -0.452 51.630 52.037 0.076 0.000 0.691 259 A CB 2.267 21.320 19.000 0.087 0.000 1.282 259 A HN 0.665 nan 8.150 nan 0.000 0.401 260 L N 1.649 122.910 121.223 0.063 0.000 2.493 260 L HA 0.739 5.079 4.340 -0.000 0.000 0.265 260 L C 0.219 177.148 176.870 0.098 0.000 0.954 260 L CA 0.241 55.122 54.840 0.067 0.000 0.844 260 L CB 2.249 44.302 42.059 -0.010 0.000 1.302 260 L HN 1.024 nan 8.230 nan 0.000 0.405 261 T N -0.164 114.478 114.554 0.146 0.000 2.868 261 T HA 0.471 4.821 4.350 -0.000 0.000 0.292 261 T C 0.774 175.589 174.700 0.191 0.000 1.028 261 T CA 0.250 62.439 62.100 0.148 0.000 1.059 261 T CB 1.034 69.991 68.868 0.148 0.000 0.991 261 T HN 0.838 nan 8.240 nan 0.000 0.531 262 T N -2.731 111.909 114.554 0.142 0.000 3.016 262 T HA 0.251 4.601 4.350 -0.000 0.000 0.271 262 T C 0.991 175.747 174.700 0.093 0.000 0.968 262 T CA 0.224 62.410 62.100 0.142 0.000 0.891 262 T CB -0.234 68.699 68.868 0.108 0.000 1.149 262 T HN 0.941 nan 8.240 nan 0.000 0.524 263 T N 0.190 114.789 114.554 0.075 0.000 2.893 263 T HA 0.690 5.040 4.350 -0.000 0.000 0.279 263 T C 0.369 175.092 174.700 0.039 0.000 0.991 263 T CA -1.014 61.115 62.100 0.048 0.000 0.950 263 T CB 1.058 69.950 68.868 0.040 0.000 1.223 263 T HN 0.149 nan 8.240 nan 0.000 0.585 264 L N 0.395 121.631 121.223 0.022 0.000 3.218 264 L HA 0.451 4.790 4.340 -0.000 0.000 0.279 264 L C 0.114 176.988 176.870 0.008 0.000 1.287 264 L CA -0.376 54.470 54.840 0.010 0.000 1.024 264 L CB -0.105 41.952 42.059 -0.003 0.000 1.409 264 L HN 0.713 nan 8.230 nan 0.000 0.580 265 E N -1.077 119.133 120.200 0.016 0.000 2.447 265 E HA 0.307 4.657 4.350 -0.000 0.000 0.251 265 E C -1.004 175.606 176.600 0.018 0.000 0.910 265 E CA -1.085 55.323 56.400 0.014 0.000 0.841 265 E CB 0.962 30.671 29.700 0.016 0.000 1.403 265 E HN -0.074 nan 8.360 nan 0.000 0.400 266 D N 1.736 122.146 120.400 0.016 0.000 2.434 266 D HA 0.077 4.717 4.640 -0.000 0.000 0.252 266 D C -0.643 175.677 176.300 0.034 0.000 1.185 266 D CA 0.898 54.911 54.000 0.023 0.000 0.886 266 D CB 0.445 41.254 40.800 0.014 0.000 1.148 266 D HN 0.259 nan 8.370 nan 0.000 0.483 267 E N 1.216 121.444 120.200 0.046 0.000 2.304 267 E HA 0.360 4.710 4.350 -0.000 0.000 0.277 267 E C -1.670 174.962 176.600 0.054 0.000 0.898 267 E CA -0.713 55.716 56.400 0.048 0.000 0.764 267 E CB 1.763 31.494 29.700 0.053 0.000 1.216 267 E HN 0.067 nan 8.360 nan 0.000 0.419 268 V N 5.773 125.714 119.914 0.046 0.000 2.398 268 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 268 V C 0.167 176.282 176.094 0.036 0.000 1.026 268 V CA -0.514 61.808 62.300 0.036 0.000 0.868 268 V CB 1.054 32.893 31.823 0.026 0.000 0.982 268 V HN 0.520 nan 8.190 nan 0.000 0.443 269 I N 2.468 123.061 120.570 0.038 0.000 2.740 269 I HA 0.985 5.155 4.170 -0.000 0.000 0.303 269 I C -0.143 175.995 176.117 0.035 0.000 1.044 269 I CA -0.435 60.892 61.300 0.045 0.000 1.064 269 I CB 2.624 40.664 38.000 0.066 0.000 1.249 269 I HN 0.648 nan 8.210 nan 0.000 0.433 270 T N 1.134 115.709 114.554 0.034 0.000 2.883 270 T HA 0.918 5.268 4.350 -0.000 0.000 0.296 270 T C -0.788 173.930 174.700 0.031 0.000 1.117 270 T CA -0.742 61.372 62.100 0.023 0.000 1.006 270 T CB 1.946 70.819 68.868 0.008 0.000 1.191 270 T HN 1.397 nan 8.240 nan 0.000 0.508 271 A N 0.487 123.314 122.820 0.013 0.000 2.555 271 A HA 0.845 5.165 4.320 -0.000 0.000 0.297 271 A C -0.299 177.248 177.584 -0.061 0.000 1.060 271 A CA -0.569 51.477 52.037 0.015 0.000 0.710 271 A CB 0.953 19.998 19.000 0.075 0.000 1.282 271 A HN 1.722 nan 8.150 nan 0.000 0.399 272 A N 1.093 123.878 122.820 -0.059 0.000 2.450 272 A HA 0.584 4.904 4.320 -0.000 0.000 0.255 272 A C -0.199 177.199 177.584 -0.309 0.000 1.096 272 A CA -0.079 51.884 52.037 -0.124 0.000 0.778 272 A CB 0.091 19.060 19.000 -0.052 0.000 1.031 272 A HN 1.481 nan 8.150 nan 0.000 0.494 273 V N 3.472 123.095 119.914 -0.485 0.000 2.409 273 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 273 V C -0.683 175.065 176.094 -0.577 0.000 1.020 273 V CA -0.587 61.093 62.300 -1.033 0.000 0.848 273 V CB 1.751 32.890 31.823 -1.140 0.000 0.990 273 V HN 0.942 nan 8.190 nan 0.000 0.430 274 D N 4.307 124.513 120.400 -0.323 0.000 2.427 274 D HA 0.332 4.972 4.640 -0.000 0.000 0.226 274 D C 1.007 177.425 176.300 0.197 0.000 1.076 274 D CA -0.333 53.683 54.000 0.026 0.000 0.849 274 D CB 1.491 42.400 40.800 0.181 0.000 1.052 274 D HN 0.407 nan 8.370 nan 0.000 0.515 275 L N 2.343 123.602 121.223 0.060 0.000 2.189 275 L HA -0.140 4.199 4.340 -0.000 0.000 0.214 275 L C 1.368 178.367 176.870 0.214 0.000 1.097 275 L CA 0.885 55.817 54.840 0.154 0.000 0.764 275 L CB -0.061 42.023 42.059 0.041 0.000 0.900 275 L HN 0.386 nan 8.230 nan 0.000 0.436 276 D N -0.384 120.113 120.400 0.163 0.000 2.347 276 D HA -0.111 4.529 4.640 -0.000 0.000 0.215 276 D C 2.143 178.530 176.300 0.146 0.000 0.976 276 D CA 0.373 54.448 54.000 0.126 0.000 0.884 276 D CB 0.123 40.974 40.800 0.084 0.000 0.915 276 D HN 0.107 nan 8.370 nan 0.000 0.526 277 R N 0.622 121.264 120.500 0.236 0.000 2.127 277 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 277 R C 2.046 178.375 176.300 0.048 0.000 1.134 277 R CA 0.951 57.145 56.100 0.158 0.000 0.975 277 R CB -0.877 29.560 30.300 0.229 0.000 0.865 277 R HN 0.125 nan 8.270 nan 0.000 0.447 278 C N 0.069 119.416 119.300 0.079 0.000 2.398 278 C HA -0.139 4.321 4.460 -0.000 0.000 0.279 278 C C 2.342 177.334 174.990 0.004 0.000 1.250 278 C CA 1.138 60.163 59.018 0.011 0.000 1.786 278 C CB -1.006 26.768 27.740 0.056 0.000 2.018 278 C HN 0.522 nan 8.230 nan 0.000 0.494 279 R N 0.839 121.358 120.500 0.031 0.000 2.159 279 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 279 R C 1.957 178.319 176.300 0.103 0.000 1.131 279 R CA 1.237 57.357 56.100 0.034 0.000 0.982 279 R CB -0.409 29.918 30.300 0.045 0.000 0.868 279 R HN 0.698 nan 8.270 nan 0.000 0.453 280 E N 0.204 120.458 120.200 0.090 0.000 2.209 280 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 280 E C 1.506 178.167 176.600 0.101 0.000 0.993 280 E CA 0.794 57.254 56.400 0.099 0.000 0.819 280 E CB 0.123 29.821 29.700 -0.002 0.000 0.745 280 E HN 0.209 nan 8.360 nan 0.000 0.477 281 L N -0.426 120.825 121.223 0.047 0.000 2.435 281 L HA 0.091 4.431 4.340 -0.000 0.000 0.195 281 L C 1.950 178.842 176.870 0.036 0.000 1.072 281 L CA 0.638 55.484 54.840 0.010 0.000 0.833 281 L CB -0.842 41.238 42.059 0.035 0.000 1.081 281 L HN -0.023 nan 8.230 nan 0.000 0.485 282 R N 0.841 121.325 120.500 -0.027 0.000 2.357 282 R HA -0.051 4.289 4.340 -0.000 0.000 0.202 282 R C 0.993 177.211 176.300 -0.137 0.000 1.047 282 R CA 0.446 56.460 56.100 -0.144 0.000 1.034 282 R CB -0.136 30.028 30.300 -0.226 0.000 0.875 282 R HN 0.514 nan 8.270 nan 0.000 0.473 283 E N -1.490 118.635 120.200 -0.126 0.000 2.601 283 E HA 0.098 4.448 4.350 -0.000 0.000 0.219 283 E C 0.283 176.552 176.600 -0.553 0.000 0.964 283 E CA -0.075 56.140 56.400 -0.309 0.000 1.050 283 E CB 0.625 30.113 29.700 -0.353 0.000 1.068 283 E HN 0.333 nan 8.360 nan 0.000 0.496 284 H N -0.577 118.502 119.070 0.016 0.000 5.310 284 H HA 0.168 4.724 4.556 -0.000 0.000 0.095 284 H C 1.714 177.115 175.328 0.121 0.000 1.316 284 H CA -0.373 55.703 56.048 0.047 0.000 0.281 284 H CB -0.375 29.379 29.762 -0.014 0.000 1.682 284 H HN -0.068 nan 8.280 nan 0.000 0.128 285 I N 0.801 121.430 120.570 0.099 0.000 2.248 285 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 285 I C 0.498 176.634 176.117 0.031 0.000 1.107 285 I CA 1.716 62.936 61.300 -0.134 0.000 1.373 285 I CB -0.017 37.684 38.000 -0.500 0.000 1.055 285 I HN 0.150 nan 8.210 nan 0.000 0.418 286 F N 0.416 120.449 119.950 0.139 0.000 2.963 286 F HA 0.217 4.743 4.527 -0.000 0.000 0.321 286 F C 0.522 176.421 175.800 0.164 0.000 1.234 286 F CA -0.789 57.319 58.000 0.181 0.000 1.296 286 F CB -0.117 38.913 39.000 0.051 0.000 0.981 286 F HN 0.013 nan 8.300 nan 0.000 0.507 287 N N 1.969 120.885 118.700 0.360 0.000 2.466 287 N HA 0.011 4.751 4.740 -0.000 0.000 0.263 287 N C 1.142 176.797 175.510 0.241 0.000 1.178 287 N CA 0.283 53.396 53.050 0.105 0.000 0.983 287 N CB -0.032 38.406 38.487 -0.082 0.000 1.331 287 N HN 0.375 nan 8.380 nan 0.000 0.500 288 F N 1.960 121.947 119.950 0.062 0.000 2.045 288 F HA -0.316 4.211 4.527 -0.000 0.000 0.297 288 F C 1.975 177.783 175.800 0.013 0.000 1.114 288 F CA 0.937 58.968 58.000 0.053 0.000 1.207 288 F CB 0.022 39.042 39.000 0.033 0.000 0.964 288 F HN 0.378 nan 8.300 nan 0.000 0.486 289 K N 0.206 120.717 120.400 0.185 0.000 2.211 289 K HA -0.216 4.104 4.320 -0.000 0.000 0.204 289 K C 1.755 178.351 176.600 -0.007 0.000 1.047 289 K CA 1.093 57.419 56.287 0.066 0.000 0.935 289 K CB -0.372 32.145 32.500 0.029 0.000 0.728 289 K HN 0.350 nan 8.250 nan 0.000 0.452 290 Q N -1.576 118.170 119.800 -0.090 0.000 2.391 290 Q HA 0.001 4.341 4.340 -0.000 0.000 0.211 290 Q C 0.866 176.729 176.000 -0.228 0.000 0.908 290 Q CA 0.784 56.449 55.803 -0.230 0.000 0.920 290 Q CB 0.316 28.797 28.738 -0.427 0.000 1.056 290 Q HN 0.570 nan 8.270 nan 0.000 0.523 291 H N -1.358 117.781 119.070 0.115 0.000 2.800 291 H HA 0.277 4.833 4.556 -0.000 0.000 0.257 291 H C 0.053 175.445 175.328 0.107 0.000 0.967 291 H CA -0.599 55.518 56.048 0.116 0.000 1.192 291 H CB 0.720 30.577 29.762 0.159 0.000 1.441 291 H HN -0.086 nan 8.280 nan 0.000 0.461 292 R N 1.817 122.444 120.500 0.212 0.000 2.734 292 R HA 0.050 4.390 4.340 -0.000 0.000 0.266 292 R C -0.292 176.030 176.300 0.035 0.000 1.044 292 R CA 0.349 56.542 56.100 0.156 0.000 1.128 292 R CB 0.400 30.749 30.300 0.081 0.000 1.010 292 R HN 0.248 nan 8.270 nan 0.000 0.461 293 Q N 2.367 122.096 119.800 -0.117 0.000 3.075 293 Q HA 0.158 4.498 4.340 -0.000 0.000 0.318 293 Q C -1.946 173.449 176.000 -1.007 0.000 0.907 293 Q CA -1.624 53.978 55.803 -0.334 0.000 0.882 293 Q CB 1.414 30.105 28.738 -0.079 0.000 1.386 293 Q HN 0.492 nan 8.270 nan 0.000 0.408 294 P HA -0.235 nan 4.420 nan 0.000 0.220 294 P C 1.067 178.055 177.300 -0.520 0.000 1.144 294 P CA 1.283 63.928 63.100 -0.759 0.000 0.800 294 P CB 0.320 31.875 31.700 -0.241 0.000 0.772 295 Q N -0.927 118.596 119.800 -0.461 0.000 2.437 295 Q HA -0.161 4.179 4.340 -0.000 0.000 0.210 295 Q C 0.968 176.664 176.000 -0.507 0.000 0.972 295 Q CA 1.350 56.901 55.803 -0.420 0.000 0.903 295 Q CB -1.044 27.427 28.738 -0.444 0.000 0.967 295 Q HN 0.487 nan 8.270 nan 0.000 0.486 296 H N -1.128 117.763 119.070 -0.298 0.000 2.755 296 H HA 0.140 4.696 4.556 -0.000 0.000 0.273 296 H C 0.179 175.556 175.328 0.082 0.000 1.055 296 H CA -0.120 55.861 56.048 -0.112 0.000 1.191 296 H CB 0.564 30.281 29.762 -0.076 0.000 1.536 296 H HN 0.217 nan 8.280 nan 0.000 0.529 297 Y N -0.155 120.174 120.300 0.049 0.000 2.457 297 Y HA 0.239 4.789 4.550 -0.000 0.000 0.263 297 Y C 2.358 178.262 175.900 0.007 0.000 1.164 297 Y CA -0.238 57.871 58.100 0.016 0.000 1.274 297 Y CB -0.482 37.967 38.460 -0.020 0.000 1.097 297 Y HN 0.143 nan 8.280 nan 0.000 0.523 298 G N 0.998 109.872 108.800 0.124 0.000 2.547 298 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.221 298 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.221 298 G C 1.745 176.689 174.900 0.073 0.000 1.140 298 G CA 1.294 46.436 45.100 0.070 0.000 0.760 298 G HN 0.390 nan 8.290 nan 0.000 0.583 299 L N 0.828 122.100 121.223 0.082 0.000 2.127 299 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 299 L C 2.655 179.563 176.870 0.064 0.000 1.089 299 L CA 1.260 56.140 54.840 0.066 0.000 0.757 299 L CB -0.301 41.798 42.059 0.066 0.000 0.899 299 L HN 0.361 nan 8.230 nan 0.000 0.434 300 I N -0.949 119.664 120.570 0.070 0.000 2.493 300 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 300 I C 2.177 178.330 176.117 0.061 0.000 1.160 300 I CA 1.091 62.425 61.300 0.057 0.000 1.445 300 I CB -0.500 37.521 38.000 0.035 0.000 1.086 300 I HN 0.317 nan 8.210 nan 0.000 0.433 301 A N -0.209 122.648 122.820 0.061 0.000 2.308 301 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 301 A C 0.744 178.356 177.584 0.047 0.000 1.216 301 A CA -0.172 51.898 52.037 0.055 0.000 0.864 301 A CB -0.232 18.799 19.000 0.051 0.000 0.902 301 A HN 0.281 nan 8.150 nan 0.000 0.499 302 E N 0.832 121.059 120.200 0.046 0.000 2.384 302 E HA 0.250 4.600 4.350 -0.000 0.000 0.266 302 E C -0.299 176.324 176.600 0.039 0.000 1.012 302 E CA -0.400 56.023 56.400 0.039 0.000 0.901 302 E CB 0.671 30.394 29.700 0.038 0.000 0.967 302 E HN 0.188 nan 8.360 nan 0.000 0.435 303 L N 0.000 121.242 121.223 0.032 0.000 2.949 303 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 303 L CA 0.000 54.858 54.840 0.030 0.000 0.813 303 L CB 0.000 42.073 42.059 0.023 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502