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 1na7_1_A DATA FIRST_RESID 4 DATA SEQUENCE PVPSRARVYT DVNTHRPREY WDYASHVVEW GNQDDYQLVR KLGRGKYSEV DATA SEQUENCE FEAINITNNE KVVVKILKPV KKNKIKREIK ILENLRGGPN IITLADIVKD DATA SEQUENCE PVSRTPALVF EHVNNTDFKQ LYQTLTDYDI RFYMYEILKA LDYCHSMGIM DATA SEQUENCE HRDVKPHNVM IDHEHRKLRL IDWGLAEFYH PGQEYNVRVA SRYFKGPELL DATA SEQUENCE VDYQMYDYSL DMWSLGCMLA SMIFRKEPFF HGHDNYDQLV RIAKVLGTED DATA SEQUENCE LYDYIDKYNI ELDPRFNDIL GRHSRKRWER FVHSENQHLV SPEALDFLDK DATA SEQUENCE LLRYDHQSRL TAREAMEHPY FYTVVK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.419 177.300 0.198 0.000 1.155 4 P CA 0.000 63.190 63.100 0.150 0.000 0.800 4 P CB 0.000 31.763 31.700 0.105 0.000 0.726 5 V N 3.478 123.517 119.914 0.208 0.000 2.644 5 V HA 0.109 4.403 4.120 0.290 0.000 0.305 5 V C -1.333 174.987 176.094 0.377 0.000 1.053 5 V CA -0.175 62.254 62.300 0.216 0.000 1.186 5 V CB -0.091 31.803 31.823 0.117 0.000 0.895 5 V HN 0.411 nan 8.190 nan 0.000 0.490 6 P HA 0.389 nan 4.420 nan 0.000 0.278 6 P C -0.680 176.851 177.300 0.385 0.000 1.258 6 P CA -0.281 62.998 63.100 0.297 0.000 0.811 6 P CB 1.610 33.404 31.700 0.157 0.000 1.063 7 S N 0.061 116.005 115.700 0.407 0.000 2.638 7 S HA 0.804 5.448 4.470 0.290 0.000 0.274 7 S C -0.839 173.964 174.600 0.339 0.000 1.157 7 S CA -0.895 57.559 58.200 0.424 0.000 0.826 7 S CB 2.263 65.843 63.200 0.633 0.000 1.139 7 S HN 0.699 nan 8.310 nan 0.000 0.474 8 R N 0.365 121.050 120.500 0.308 0.000 2.799 8 R HA 0.840 5.354 4.340 0.290 0.000 0.270 8 R C -0.625 175.827 176.300 0.254 0.000 1.010 8 R CA -1.144 55.141 56.100 0.307 0.000 0.916 8 R CB 1.292 31.741 30.300 0.247 0.000 1.228 8 R HN 0.871 nan 8.270 nan 0.000 0.469 9 A N 1.271 124.218 122.820 0.211 0.000 2.425 9 A HA 0.245 4.739 4.320 0.290 0.000 0.249 9 A C 0.541 178.202 177.584 0.128 0.000 1.084 9 A CA -0.583 51.489 52.037 0.058 0.000 0.781 9 A CB 0.339 19.196 19.000 -0.238 0.000 1.019 9 A HN 0.707 nan 8.150 nan 0.000 0.490 10 R N 0.472 121.030 120.500 0.097 0.000 2.299 10 R HA 0.073 4.587 4.340 0.290 0.000 0.197 10 R C 0.194 176.503 176.300 0.015 0.000 0.971 10 R CA 0.934 57.073 56.100 0.066 0.000 1.030 10 R CB -0.642 29.689 30.300 0.051 0.000 0.932 10 R HN 0.746 nan 8.270 nan 0.000 0.477 11 V N -4.453 115.464 119.914 0.006 0.000 3.007 11 V HA 0.363 4.657 4.120 0.290 0.000 0.311 11 V C -0.473 175.596 176.094 -0.043 0.000 1.120 11 V CA -1.399 60.780 62.300 -0.202 0.000 0.980 11 V CB 1.545 33.103 31.823 -0.442 0.000 1.033 11 V HN 0.338 nan 8.190 nan 0.000 0.429 12 Y N 0.468 120.827 120.300 0.097 0.000 3.396 12 Y HA -0.272 4.445 4.550 0.278 0.000 0.214 12 Y C 1.641 177.750 175.900 0.348 0.000 1.203 12 Y CA 1.004 59.188 58.100 0.140 0.000 1.401 12 Y CB -2.960 35.478 38.460 -0.037 0.000 1.409 12 Y HN 0.901 nan 8.280 nan 0.000 0.594 13 T N -0.401 114.376 114.554 0.371 0.000 2.635 13 T HA -0.211 4.313 4.350 0.290 0.000 0.267 13 T C 1.006 175.945 174.700 0.398 0.000 1.040 13 T CA 2.003 64.355 62.100 0.422 0.000 1.156 13 T CB -0.155 68.872 68.868 0.265 0.000 0.863 13 T HN 0.655 nan 8.240 nan 0.000 0.430 14 D N 0.171 120.751 120.400 0.300 0.000 2.623 14 D HA 0.298 5.112 4.640 0.290 0.000 0.252 14 D C 1.217 177.705 176.300 0.313 0.000 1.294 14 D CA -0.258 53.906 54.000 0.274 0.000 0.824 14 D CB -0.411 40.578 40.800 0.314 0.000 1.070 14 D HN 0.135 nan 8.370 nan 0.000 0.487 15 V N 0.596 120.676 119.914 0.276 0.000 2.380 15 V HA -0.295 3.999 4.120 0.290 0.000 0.251 15 V C 1.888 178.090 176.094 0.180 0.000 1.063 15 V CA 1.691 64.112 62.300 0.203 0.000 1.055 15 V CB -0.396 31.536 31.823 0.182 0.000 0.657 15 V HN 0.389 nan 8.190 nan 0.000 0.455 16 N N -0.159 118.645 118.700 0.173 0.000 2.250 16 N HA -0.094 4.820 4.740 0.290 0.000 0.181 16 N C 1.903 177.474 175.510 0.102 0.000 1.017 16 N CA 1.683 54.820 53.050 0.146 0.000 0.866 16 N CB -0.465 37.979 38.487 -0.071 0.000 0.985 16 N HN 0.463 nan 8.380 nan 0.000 0.429 17 T N 0.048 114.637 114.554 0.058 0.000 2.849 17 T HA -0.106 4.418 4.350 0.290 0.000 0.270 17 T C 1.230 175.886 174.700 -0.074 0.000 1.066 17 T CA 1.355 63.433 62.100 -0.037 0.000 1.130 17 T CB -0.171 68.647 68.868 -0.085 0.000 0.864 17 T HN 0.415 nan 8.240 nan 0.000 0.481 18 H N -0.201 118.920 119.070 0.084 0.000 2.486 18 H HA 0.335 5.066 4.556 0.291 0.000 0.287 18 H C 1.357 176.743 175.328 0.098 0.000 1.010 18 H CA 0.076 56.173 56.048 0.080 0.000 1.324 18 H CB 0.170 29.963 29.762 0.052 0.000 1.446 18 H HN 0.123 nan 8.280 nan 0.000 0.537 19 R N 1.281 121.909 120.500 0.213 0.000 2.827 19 R HA 0.069 4.583 4.340 0.290 0.000 0.269 19 R C -2.175 174.268 176.300 0.238 0.000 1.048 19 R CA -1.395 54.788 56.100 0.139 0.000 1.173 19 R CB -0.095 30.194 30.300 -0.019 0.000 1.070 19 R HN 0.110 nan 8.270 nan 0.000 0.498 20 P HA -0.027 nan 4.420 nan 0.000 0.269 20 P C -0.092 177.223 177.300 0.026 0.000 1.217 20 P CA 0.012 63.173 63.100 0.102 0.000 0.783 20 P CB 0.515 32.251 31.700 0.059 0.000 0.898 21 R N 1.264 121.673 120.500 -0.151 0.000 2.115 21 R HA -0.150 4.364 4.340 0.290 0.000 0.230 21 R C 1.804 177.595 176.300 -0.848 0.000 1.111 21 R CA 1.307 56.997 56.100 -0.683 0.000 0.976 21 R CB -0.133 29.893 30.300 -0.457 0.000 0.870 21 R HN 0.545 nan 8.270 nan 0.000 0.445 22 E N -0.712 119.260 120.200 -0.379 0.000 2.409 22 E HA -0.221 4.303 4.350 0.290 0.000 0.198 22 E C 1.252 177.728 176.600 -0.207 0.000 1.024 22 E CA 0.693 56.934 56.400 -0.264 0.000 0.861 22 E CB -0.014 29.623 29.700 -0.106 0.000 0.788 22 E HN 0.406 nan 8.360 nan 0.000 0.521 23 Y N 0.061 120.190 120.300 -0.284 0.000 2.206 23 Y HA -0.153 4.570 4.550 0.289 0.000 0.292 23 Y C 1.749 177.581 175.900 -0.113 0.000 1.123 23 Y CA 2.006 60.055 58.100 -0.084 0.000 1.142 23 Y CB -0.147 38.368 38.460 0.092 0.000 1.006 23 Y HN 0.263 nan 8.280 nan 0.000 0.518 24 W N -0.849 120.353 121.300 -0.163 0.000 3.013 24 W HA 0.232 5.066 4.660 0.289 0.000 0.280 24 W C -0.232 175.878 176.519 -0.682 0.000 1.249 24 W CA 0.259 57.143 57.345 -0.768 0.000 1.577 24 W CB -0.602 28.682 29.460 -0.292 0.000 1.057 24 W HN 0.071 nan 8.180 nan 0.000 0.613 25 D N 2.172 122.093 120.400 -0.798 0.000 2.483 25 D HA 0.007 4.821 4.640 0.290 0.000 0.220 25 D C 1.051 177.106 176.300 -0.409 0.000 1.173 25 D CA -0.576 53.036 54.000 -0.648 0.000 0.964 25 D CB -0.358 39.909 40.800 -0.889 0.000 1.046 25 D HN 0.227 nan 8.370 nan 0.000 0.517 26 Y N 1.807 121.992 120.300 -0.192 0.000 2.509 26 Y HA 0.156 4.880 4.550 0.290 0.000 0.293 26 Y C 1.893 177.797 175.900 0.007 0.000 1.133 26 Y CA 0.465 58.518 58.100 -0.078 0.000 1.283 26 Y CB -0.636 37.822 38.460 -0.002 0.000 1.001 26 Y HN 0.253 nan 8.280 nan 0.000 0.555 27 A N 0.968 123.587 122.820 -0.334 0.000 1.969 27 A HA -0.126 4.368 4.320 0.290 0.000 0.218 27 A C 2.188 179.744 177.584 -0.046 0.000 1.169 27 A CA 1.585 53.539 52.037 -0.137 0.000 0.635 27 A CB -1.011 17.839 19.000 -0.249 0.000 0.810 27 A HN 0.548 nan 8.150 nan 0.000 0.445 28 S N -1.088 114.557 115.700 -0.093 0.000 2.614 28 S HA 0.106 4.751 4.470 0.290 0.000 0.230 28 S C 0.433 175.023 174.600 -0.018 0.000 0.952 28 S CA -0.502 57.657 58.200 -0.067 0.000 0.949 28 S CB -0.620 62.506 63.200 -0.125 0.000 0.786 28 S HN 0.633 nan 8.310 nan 0.000 0.478 29 H N 0.985 120.020 119.070 -0.059 0.000 2.582 29 H HA 0.450 5.181 4.556 0.291 0.000 0.345 29 H C -1.172 174.141 175.328 -0.025 0.000 1.104 29 H CA -0.146 55.876 56.048 -0.044 0.000 1.390 29 H CB 1.256 31.007 29.762 -0.019 0.000 1.461 29 H HN 0.095 nan 8.280 nan 0.000 0.551 30 V N 6.479 125.967 119.914 -0.709 0.000 2.370 30 V HA 0.076 4.370 4.120 0.290 0.000 0.283 30 V C 0.050 175.742 176.094 -0.669 0.000 1.023 30 V CA -0.813 61.204 62.300 -0.472 0.000 0.857 30 V CB 1.403 33.083 31.823 -0.238 0.000 0.985 30 V HN 0.511 nan 8.190 nan 0.000 0.443 31 V N 5.928 125.596 119.914 -0.410 0.000 2.439 31 V HA 0.144 4.438 4.120 0.290 0.000 0.271 31 V C 0.730 176.535 176.094 -0.481 0.000 1.040 31 V CA -0.430 61.571 62.300 -0.499 0.000 1.002 31 V CB 0.742 32.085 31.823 -0.800 0.000 1.000 31 V HN 1.007 nan 8.190 nan 0.000 0.477 32 E N 4.893 124.893 120.200 -0.333 0.000 1.996 32 E HA 0.160 4.684 4.350 0.290 0.000 0.280 32 E C -1.134 175.366 176.600 -0.165 0.000 1.092 32 E CA -0.584 55.731 56.400 -0.141 0.000 0.862 32 E CB 0.325 29.983 29.700 -0.070 0.000 1.066 32 E HN 0.621 nan 8.360 nan 0.000 0.396 33 W N 2.585 123.883 121.300 -0.003 0.000 2.184 33 W HA 0.434 5.269 4.660 0.292 0.000 0.338 33 W C 0.951 177.480 176.519 0.017 0.000 1.257 33 W CA -0.045 57.305 57.345 0.007 0.000 1.243 33 W CB 0.688 30.152 29.460 0.007 0.000 1.122 33 W HN 0.619 nan 8.180 nan 0.000 0.585 34 G N 0.172 109.131 108.800 0.264 0.000 2.887 34 G HA2 0.336 4.471 3.960 0.290 0.000 0.277 34 G HA3 0.336 4.471 3.960 0.290 0.000 0.277 34 G C -1.095 173.920 174.900 0.191 0.000 1.346 34 G CA -1.228 43.984 45.100 0.186 0.000 1.058 34 G HN 0.558 nan 8.290 nan 0.000 0.535 35 N N 1.040 119.823 118.700 0.138 0.000 2.406 35 N HA 0.028 4.942 4.740 0.290 0.000 0.251 35 N C 1.052 176.633 175.510 0.118 0.000 1.069 35 N CA -0.420 52.684 53.050 0.091 0.000 0.947 35 N CB 1.693 40.192 38.487 0.020 0.000 1.111 35 N HN 0.461 nan 8.380 nan 0.000 0.497 36 Q N 2.936 122.816 119.800 0.133 0.000 2.181 36 Q HA -0.206 4.308 4.340 0.290 0.000 0.205 36 Q C 0.445 176.501 176.000 0.093 0.000 0.980 36 Q CA 1.936 57.838 55.803 0.165 0.000 0.862 36 Q CB -0.032 28.764 28.738 0.098 0.000 0.905 36 Q HN 0.728 nan 8.270 nan 0.000 0.429 37 D N -0.520 119.885 120.400 0.007 0.000 2.378 37 D HA -0.133 4.682 4.640 0.290 0.000 0.222 37 D C 0.709 176.928 176.300 -0.135 0.000 0.980 37 D CA 0.872 54.845 54.000 -0.044 0.000 0.907 37 D CB -0.153 40.623 40.800 -0.041 0.000 0.899 37 D HN 0.198 nan 8.370 nan 0.000 0.527 38 D N -0.912 119.314 120.400 -0.290 0.000 2.355 38 D HA -0.026 4.788 4.640 0.290 0.000 0.218 38 D C -0.378 175.449 176.300 -0.790 0.000 1.004 38 D CA 0.414 54.073 54.000 -0.569 0.000 0.880 38 D CB 0.165 40.502 40.800 -0.771 0.000 0.911 38 D HN 0.330 nan 8.370 nan 0.000 0.528 39 Y N 0.568 120.866 120.300 -0.004 0.000 2.364 39 Y HA 0.419 5.144 4.550 0.291 0.000 0.340 39 Y C 0.292 176.180 175.900 -0.019 0.000 0.975 39 Y CA -0.837 57.259 58.100 -0.007 0.000 1.089 39 Y CB 1.505 39.964 38.460 -0.002 0.000 1.192 39 Y HN -0.355 nan 8.280 nan 0.000 0.454 40 Q N 3.412 123.277 119.800 0.107 0.000 2.327 40 Q HA 0.491 5.005 4.340 0.290 0.000 0.270 40 Q C -1.279 174.753 176.000 0.053 0.000 1.022 40 Q CA -0.608 55.223 55.803 0.048 0.000 0.773 40 Q CB 1.273 30.022 28.738 0.020 0.000 1.251 40 Q HN 0.710 nan 8.270 nan 0.000 0.457 41 L N 3.009 124.239 121.223 0.012 0.000 2.453 41 L HA 0.303 4.818 4.340 0.290 0.000 0.272 41 L C -0.411 176.492 176.870 0.055 0.000 1.182 41 L CA -0.376 54.469 54.840 0.008 0.000 0.858 41 L CB 0.569 42.537 42.059 -0.152 0.000 1.120 41 L HN 0.299 nan 8.230 nan 0.000 0.474 42 V N 3.679 123.658 119.914 0.108 0.000 2.483 42 V HA 0.463 4.757 4.120 0.290 0.000 0.297 42 V C 0.077 176.264 176.094 0.155 0.000 1.027 42 V CA -0.821 61.542 62.300 0.104 0.000 0.855 42 V CB 1.334 33.202 31.823 0.075 0.000 0.995 42 V HN 0.966 nan 8.190 nan 0.000 0.424 43 R N 2.704 123.293 120.500 0.148 0.000 3.569 43 R HA -0.248 4.266 4.340 0.290 0.000 0.584 43 R C -0.458 175.989 176.300 0.245 0.000 0.241 43 R CA 0.940 57.134 56.100 0.157 0.000 1.805 43 R CB -0.357 30.003 30.300 0.099 0.000 0.922 43 R HN 0.677 nan 8.270 nan 0.000 0.601 44 K N 0.088 120.556 120.400 0.114 0.000 2.565 44 K HA 0.340 4.834 4.320 0.290 0.000 0.249 44 K C 0.253 176.785 176.600 -0.113 0.000 0.958 44 K CA -0.736 55.506 56.287 -0.075 0.000 0.806 44 K CB 1.338 33.750 32.500 -0.147 0.000 1.194 44 K HN 0.519 nan 8.250 nan 0.000 0.434 45 L N 1.788 122.924 121.223 -0.146 0.000 2.115 45 L HA 0.299 4.813 4.340 0.290 0.000 0.200 45 L C 1.307 178.115 176.870 -0.102 0.000 1.094 45 L CA 0.637 55.431 54.840 -0.077 0.000 0.769 45 L CB -0.142 41.905 42.059 -0.020 0.000 0.931 45 L HN 0.733 nan 8.230 nan 0.000 0.455 46 G N -0.885 107.830 108.800 -0.141 0.000 2.537 46 G HA2 0.526 4.660 3.960 0.290 0.000 0.323 46 G HA3 0.526 4.660 3.960 0.290 0.000 0.323 46 G C -0.837 173.977 174.900 -0.143 0.000 1.207 46 G CA -0.271 44.766 45.100 -0.105 0.000 0.976 46 G HN -0.028 nan 8.290 nan 0.000 0.487 47 R N 0.422 120.878 120.500 -0.073 0.000 2.928 47 R HA 0.188 4.702 4.340 0.290 0.000 0.248 47 R C 0.866 177.163 176.300 -0.005 0.000 1.796 47 R CA -0.137 55.930 56.100 -0.055 0.000 1.477 47 R CB 0.686 30.954 30.300 -0.053 0.000 1.484 47 R HN 0.735 nan 8.270 nan 0.000 0.623 48 G N 1.567 110.377 108.800 0.017 0.000 2.776 48 G HA2 -0.123 4.011 3.960 0.290 0.000 0.209 48 G HA3 -0.123 4.011 3.960 0.290 0.000 0.209 48 G C 0.538 175.492 174.900 0.089 0.000 1.145 48 G CA 0.089 45.223 45.100 0.058 0.000 0.791 48 G HN 0.512 nan 8.290 nan 0.000 0.530 49 K N -2.329 118.097 120.400 0.043 0.000 3.472 49 K HA -0.244 4.250 4.320 0.290 0.000 0.315 49 K C 0.278 176.830 176.600 -0.081 0.000 1.320 49 K CA 1.601 57.880 56.287 -0.012 0.000 0.962 49 K CB -1.882 30.618 32.500 0.000 0.000 1.251 49 K HN 0.582 nan 8.250 nan 0.000 0.443 50 Y N -1.163 119.146 120.300 0.016 0.000 2.563 50 Y HA 0.125 4.850 4.550 0.292 0.000 0.273 50 Y C 0.671 176.593 175.900 0.037 0.000 1.034 50 Y CA 0.618 58.731 58.100 0.023 0.000 1.217 50 Y CB 1.144 39.610 38.460 0.010 0.000 1.380 50 Y HN 0.182 nan 8.280 nan 0.000 0.568 51 S N -0.357 115.445 115.700 0.169 0.000 2.655 51 S HA 0.522 5.166 4.470 0.290 0.000 0.266 51 S C -1.593 173.060 174.600 0.087 0.000 1.149 51 S CA -1.162 57.121 58.200 0.140 0.000 0.818 51 S CB 2.300 65.589 63.200 0.149 0.000 1.130 51 S HN 0.130 nan 8.310 nan 0.000 0.476 52 E N 0.211 120.470 120.200 0.098 0.000 2.246 52 E HA 0.641 5.165 4.350 0.290 0.000 0.266 52 E C -1.463 175.126 176.600 -0.019 0.000 0.880 52 E CA -1.073 55.325 56.400 -0.004 0.000 0.762 52 E CB 1.998 31.753 29.700 0.092 0.000 1.180 52 E HN 0.441 nan 8.360 nan 0.000 0.416 53 V N 3.352 123.130 119.914 -0.225 0.000 2.417 53 V HA 0.511 4.805 4.120 0.290 0.000 0.291 53 V C -0.877 175.031 176.094 -0.309 0.000 1.024 53 V CA -0.574 61.664 62.300 -0.104 0.000 0.861 53 V CB 0.246 32.049 31.823 -0.033 0.000 0.985 53 V HN 0.567 nan 8.190 nan 0.000 0.436 54 F N 1.362 121.362 119.950 0.084 0.000 2.593 54 F HA 0.546 5.247 4.527 0.290 0.000 0.320 54 F C 0.212 176.065 175.800 0.089 0.000 1.060 54 F CA -0.923 57.123 58.000 0.077 0.000 0.940 54 F CB 1.741 40.782 39.000 0.069 0.000 1.268 54 F HN 0.493 nan 8.300 nan 0.000 0.475 55 E N 1.406 121.775 120.200 0.283 0.000 2.197 55 E HA 0.722 5.246 4.350 0.290 0.000 0.281 55 E C -1.172 175.534 176.600 0.175 0.000 0.995 55 E CA -0.372 56.146 56.400 0.198 0.000 0.808 55 E CB 1.273 31.062 29.700 0.147 0.000 1.093 55 E HN 0.791 nan 8.360 nan 0.000 0.394 56 A N 4.566 127.467 122.820 0.135 0.000 2.548 56 A HA 0.759 5.253 4.320 0.290 0.000 0.282 56 A C -1.278 176.361 177.584 0.092 0.000 1.288 56 A CA -0.868 51.239 52.037 0.117 0.000 0.748 56 A CB 1.223 20.304 19.000 0.136 0.000 1.339 56 A HN 0.684 nan 8.150 nan 0.000 0.475 57 I N 0.476 121.116 120.570 0.116 0.000 2.607 57 I HA 0.314 4.658 4.170 0.290 0.000 0.290 57 I C -1.274 174.917 176.117 0.124 0.000 1.129 57 I CA -0.618 60.736 61.300 0.089 0.000 1.042 57 I CB 1.752 39.774 38.000 0.037 0.000 1.242 57 I HN 0.660 nan 8.210 nan 0.000 0.421 58 N N 7.803 126.578 118.700 0.125 0.000 2.448 58 N HA 0.098 5.012 4.740 0.290 0.000 0.250 58 N C 0.926 176.407 175.510 -0.049 0.000 1.136 58 N CA -0.269 52.802 53.050 0.035 0.000 0.953 58 N CB 0.671 39.227 38.487 0.114 0.000 1.251 58 N HN 0.740 nan 8.380 nan 0.000 0.502 59 I N 1.168 121.679 120.570 -0.098 0.000 3.164 59 I HA -0.044 4.300 4.170 0.290 0.000 0.278 59 I C 1.128 177.198 176.117 -0.078 0.000 1.320 59 I CA 0.820 62.076 61.300 -0.074 0.000 1.422 59 I CB -0.410 37.545 38.000 -0.074 0.000 1.066 59 I HN 0.185 nan 8.210 nan 0.000 0.503 60 T N 1.821 116.316 114.554 -0.099 0.000 3.014 60 T HA 0.042 4.566 4.350 0.290 0.000 0.263 60 T C 1.084 175.760 174.700 -0.039 0.000 1.078 60 T CA 1.417 63.472 62.100 -0.076 0.000 1.135 60 T CB -0.358 68.455 68.868 -0.092 0.000 0.895 60 T HN 0.749 nan 8.240 nan 0.000 0.480 61 N N -0.400 118.284 118.700 -0.027 0.000 2.116 61 N HA 0.105 5.019 4.740 0.290 0.000 0.230 61 N C -0.454 175.054 175.510 -0.002 0.000 1.326 61 N CA -0.431 52.614 53.050 -0.008 0.000 0.867 61 N CB -0.392 38.097 38.487 0.004 0.000 1.174 61 N HN -0.070 nan 8.380 nan 0.000 0.506 62 N N 0.618 119.314 118.700 -0.007 0.000 2.705 62 N HA -0.195 4.719 4.740 0.290 0.000 0.255 62 N C -1.166 174.347 175.510 0.005 0.000 1.008 62 N CA 1.045 54.094 53.050 -0.002 0.000 0.742 62 N CB -0.792 37.692 38.487 -0.004 0.000 0.906 62 N HN 0.685 nan 8.380 nan 0.000 0.541 63 E N 0.050 120.259 120.200 0.016 0.000 2.256 63 E HA 0.330 4.854 4.350 0.290 0.000 0.267 63 E C -0.257 176.352 176.600 0.015 0.000 0.892 63 E CA -0.795 55.616 56.400 0.018 0.000 0.775 63 E CB 1.627 31.348 29.700 0.036 0.000 1.207 63 E HN -0.011 nan 8.360 nan 0.000 0.420 64 K N 1.223 121.598 120.400 -0.043 0.000 2.382 64 K HA 0.283 4.777 4.320 0.290 0.000 0.275 64 K C -0.226 176.374 176.600 0.000 0.000 1.009 64 K CA -0.109 56.101 56.287 -0.128 0.000 0.970 64 K CB 0.915 33.115 32.500 -0.499 0.000 0.934 64 K HN 0.363 nan 8.250 nan 0.000 0.479 65 V N -1.365 118.580 119.914 0.051 0.000 3.188 65 V HA 0.537 4.831 4.120 0.290 0.000 0.305 65 V C -1.047 175.156 176.094 0.183 0.000 1.232 65 V CA -1.050 61.337 62.300 0.145 0.000 1.043 65 V CB 2.190 34.085 31.823 0.119 0.000 1.068 65 V HN 0.346 nan 8.190 nan 0.000 0.439 66 V N 2.759 122.812 119.914 0.232 0.000 2.409 66 V HA 0.681 4.975 4.120 0.290 0.000 0.291 66 V C -0.013 176.237 176.094 0.261 0.000 1.020 66 V CA -0.089 62.370 62.300 0.265 0.000 0.848 66 V CB 1.608 33.599 31.823 0.281 0.000 0.990 66 V HN 1.310 nan 8.190 nan 0.000 0.430 67 V N 2.753 122.805 119.914 0.230 0.000 2.483 67 V HA 0.717 5.011 4.120 0.290 0.000 0.295 67 V C -0.469 175.806 176.094 0.301 0.000 1.035 67 V CA -0.766 61.642 62.300 0.179 0.000 0.896 67 V CB 1.562 33.438 31.823 0.088 0.000 0.986 67 V HN 0.867 nan 8.190 nan 0.000 0.447 68 K N 5.448 126.010 120.400 0.270 0.000 2.507 68 K HA 0.591 5.085 4.320 0.290 0.000 0.253 68 K C -1.083 175.653 176.600 0.226 0.000 0.969 68 K CA -0.650 55.808 56.287 0.286 0.000 0.908 68 K CB 1.165 33.888 32.500 0.372 0.000 1.127 68 K HN 0.877 nan 8.250 nan 0.000 0.437 69 I N 6.308 127.038 120.570 0.266 0.000 2.312 69 I HA 0.162 4.506 4.170 0.290 0.000 0.291 69 I C -0.116 176.116 176.117 0.192 0.000 1.031 69 I CA -0.759 60.670 61.300 0.214 0.000 1.293 69 I CB 0.762 38.909 38.000 0.245 0.000 1.403 69 I HN 0.420 nan 8.210 nan 0.000 0.484 70 L N 6.921 128.242 121.223 0.163 0.000 2.371 70 L HA 0.308 4.822 4.340 0.290 0.000 0.272 70 L C 0.669 177.622 176.870 0.139 0.000 1.124 70 L CA -0.351 54.583 54.840 0.156 0.000 0.816 70 L CB 0.268 42.417 42.059 0.150 0.000 1.129 70 L HN 0.517 nan 8.230 nan 0.000 0.448 71 K N 3.045 123.523 120.400 0.130 0.000 2.237 71 K HA 0.205 4.699 4.320 0.290 0.000 0.270 71 K C -1.997 174.655 176.600 0.088 0.000 1.015 71 K CA -1.528 54.811 56.287 0.085 0.000 0.949 71 K CB 1.068 33.585 32.500 0.029 0.000 0.976 71 K HN 0.233 nan 8.250 nan 0.000 0.472 72 P HA 0.012 nan 4.420 nan 0.000 0.251 72 P C -0.850 176.488 177.300 0.063 0.000 1.624 72 P CA 0.101 63.242 63.100 0.068 0.000 0.907 72 P CB 0.001 31.732 31.700 0.051 0.000 1.867 73 V N 1.532 121.497 119.914 0.085 0.000 2.240 73 V HA 0.183 4.477 4.120 0.290 0.000 0.265 73 V C 0.347 176.521 176.094 0.133 0.000 1.073 73 V CA -0.592 61.764 62.300 0.093 0.000 0.857 73 V CB -0.502 31.371 31.823 0.084 0.000 1.114 73 V HN 0.386 nan 8.190 nan 0.000 0.469 74 K N 3.322 123.787 120.400 0.109 0.000 5.707 74 K HA -0.167 4.327 4.320 0.290 0.000 0.660 74 K C 1.229 177.903 176.600 0.123 0.000 1.386 74 K CA 0.629 56.984 56.287 0.114 0.000 1.556 74 K CB -0.266 32.308 32.500 0.123 0.000 1.957 74 K HN 0.895 nan 8.250 nan 0.000 0.357 75 K N 0.617 121.088 120.400 0.119 0.000 2.318 75 K HA -0.306 4.188 4.320 0.290 0.000 0.204 75 K C 1.088 177.780 176.600 0.153 0.000 1.044 75 K CA 2.481 58.848 56.287 0.133 0.000 0.932 75 K CB -0.121 32.455 32.500 0.127 0.000 0.734 75 K HN 0.451 nan 8.250 nan 0.000 0.473 76 N N 0.378 119.176 118.700 0.164 0.000 2.270 76 N HA -0.030 4.884 4.740 0.290 0.000 0.181 76 N C 1.014 176.625 175.510 0.169 0.000 1.016 76 N CA 1.199 54.391 53.050 0.236 0.000 0.870 76 N CB 0.130 38.763 38.487 0.244 0.000 0.979 76 N HN 0.333 nan 8.380 nan 0.000 0.431 77 K N 0.247 120.709 120.400 0.104 0.000 2.296 77 K HA 0.072 4.567 4.320 0.290 0.000 0.200 77 K C 1.727 178.328 176.600 0.002 0.000 1.048 77 K CA 0.439 56.740 56.287 0.024 0.000 0.966 77 K CB 0.185 32.718 32.500 0.054 0.000 0.754 77 K HN 0.270 nan 8.250 nan 0.000 0.466 78 I N 1.870 122.476 120.570 0.059 0.000 2.584 78 I HA -0.170 4.174 4.170 0.290 0.000 0.255 78 I C 1.487 177.624 176.117 0.034 0.000 1.145 78 I CA 1.472 62.806 61.300 0.058 0.000 1.462 78 I CB -0.019 38.041 38.000 0.100 0.000 1.102 78 I HN 0.077 nan 8.210 nan 0.000 0.433 79 K N 0.763 121.204 120.400 0.069 0.000 2.400 79 K HA -0.074 4.420 4.320 0.290 0.000 0.194 79 K C 2.104 178.707 176.600 0.005 0.000 1.033 79 K CA 0.147 56.488 56.287 0.090 0.000 1.021 79 K CB -0.204 32.422 32.500 0.211 0.000 0.808 79 K HN 0.305 nan 8.250 nan 0.000 0.505 80 R N 1.964 122.341 120.500 -0.205 0.000 2.073 80 R HA -0.081 4.433 4.340 0.290 0.000 0.229 80 R C 2.156 178.315 176.300 -0.234 0.000 1.120 80 R CA 1.267 56.989 56.100 -0.629 0.000 0.967 80 R CB 0.026 29.705 30.300 -1.035 0.000 0.862 80 R HN 0.266 nan 8.270 nan 0.000 0.436 81 E N 0.565 120.678 120.200 -0.145 0.000 2.072 81 E HA -0.177 4.347 4.350 0.290 0.000 0.191 81 E C 2.007 178.568 176.600 -0.066 0.000 0.985 81 E CA 1.279 57.641 56.400 -0.063 0.000 0.801 81 E CB -0.027 29.672 29.700 -0.002 0.000 0.750 81 E HN 0.424 nan 8.360 nan 0.000 0.452 82 I N 0.760 121.281 120.570 -0.081 0.000 2.286 82 I HA -0.246 4.098 4.170 0.290 0.000 0.248 82 I C 2.557 178.551 176.117 -0.205 0.000 1.115 82 I CA 0.950 62.178 61.300 -0.121 0.000 1.392 82 I CB -0.196 37.741 38.000 -0.106 0.000 1.065 82 I HN -0.002 nan 8.210 nan 0.000 0.418 83 K N 1.675 121.929 120.400 -0.244 0.000 2.062 83 K HA -0.056 4.438 4.320 0.290 0.000 0.205 83 K C 1.860 178.362 176.600 -0.164 0.000 1.051 83 K CA 1.463 57.568 56.287 -0.304 0.000 0.941 83 K CB -0.321 32.063 32.500 -0.194 0.000 0.719 83 K HN 0.231 nan 8.250 nan 0.000 0.440 84 I N 0.380 120.873 120.570 -0.129 0.000 2.226 84 I HA -0.277 4.067 4.170 0.290 0.000 0.245 84 I C 2.034 177.964 176.117 -0.312 0.000 1.100 84 I CA 1.111 62.263 61.300 -0.248 0.000 1.374 84 I CB -0.227 37.610 38.000 -0.272 0.000 1.057 84 I HN 0.123 nan 8.210 nan 0.000 0.413 85 L N 0.263 121.328 121.223 -0.263 0.000 2.083 85 L HA -0.211 4.303 4.340 0.290 0.000 0.209 85 L C 2.422 179.174 176.870 -0.196 0.000 1.083 85 L CA 1.453 56.135 54.840 -0.263 0.000 0.752 85 L CB -0.500 41.490 42.059 -0.115 0.000 0.899 85 L HN 0.279 nan 8.230 nan 0.000 0.433 86 E N -0.329 119.771 120.200 -0.168 0.000 2.158 86 E HA -0.134 4.390 4.350 0.290 0.000 0.191 86 E C 1.770 178.317 176.600 -0.089 0.000 0.982 86 E CA 0.555 56.883 56.400 -0.119 0.000 0.823 86 E CB 0.024 29.651 29.700 -0.122 0.000 0.766 86 E HN 0.460 nan 8.360 nan 0.000 0.468 87 N N 0.595 119.221 118.700 -0.124 0.000 2.270 87 N HA -0.063 4.851 4.740 0.290 0.000 0.181 87 N C 1.473 176.980 175.510 -0.005 0.000 1.016 87 N CA 0.800 53.815 53.050 -0.059 0.000 0.870 87 N CB 0.102 38.492 38.487 -0.161 0.000 0.979 87 N HN 0.168 nan 8.380 nan 0.000 0.431 88 L N 0.166 121.330 121.223 -0.097 0.000 2.628 88 L HA 0.212 4.726 4.340 0.290 0.000 0.229 88 L C 0.493 177.350 176.870 -0.022 0.000 1.137 88 L CA -0.398 54.428 54.840 -0.023 0.000 0.909 88 L CB 0.069 41.959 42.059 -0.281 0.000 1.137 88 L HN -0.106 nan 8.230 nan 0.000 0.470 89 R N 1.273 121.747 120.500 -0.044 0.000 2.486 89 R HA 0.162 4.676 4.340 0.290 0.000 0.303 89 R C 1.175 177.457 176.300 -0.030 0.000 0.958 89 R CA 1.154 57.228 56.100 -0.042 0.000 1.077 89 R CB -0.108 30.175 30.300 -0.030 0.000 0.921 89 R HN 0.332 nan 8.270 nan 0.000 0.406 90 G N 2.115 110.874 108.800 -0.067 0.000 2.159 90 G HA2 -0.228 3.906 3.960 0.290 0.000 0.256 90 G HA3 -0.228 3.906 3.960 0.290 0.000 0.256 90 G C 0.410 175.163 174.900 -0.245 0.000 0.977 90 G CA -0.075 44.963 45.100 -0.103 0.000 0.652 90 G HN 0.964 nan 8.290 nan 0.000 0.531 91 G N -0.039 108.554 108.800 -0.346 0.000 2.539 91 G HA2 0.577 4.711 3.960 0.290 0.000 0.258 91 G HA3 0.577 4.711 3.960 0.290 0.000 0.258 91 G C -2.105 172.464 174.900 -0.553 0.000 1.202 91 G CA -0.993 43.557 45.100 -0.916 0.000 0.851 91 G HN 0.142 nan 8.290 nan 0.000 0.556 92 P HA 0.046 nan 4.420 nan 0.000 0.260 92 P C -0.115 177.081 177.300 -0.173 0.000 1.207 92 P CA 0.108 63.031 63.100 -0.295 0.000 0.780 92 P CB 0.259 31.798 31.700 -0.269 0.000 0.789 93 N N 1.013 119.645 118.700 -0.114 0.000 2.741 93 N HA -0.152 4.762 4.740 0.290 0.000 0.250 93 N C -0.368 175.141 175.510 -0.002 0.000 1.115 93 N CA 0.916 53.932 53.050 -0.056 0.000 0.724 93 N CB -1.218 37.228 38.487 -0.068 0.000 1.090 93 N HN 0.359 nan 8.380 nan 0.000 0.558 94 I N 1.064 121.628 120.570 -0.011 0.000 2.353 94 I HA 0.269 4.613 4.170 0.290 0.000 0.293 94 I C 1.256 177.403 176.117 0.051 0.000 0.992 94 I CA -1.128 60.211 61.300 0.065 0.000 1.268 94 I CB 0.924 38.896 38.000 -0.046 0.000 1.387 94 I HN -0.005 nan 8.210 nan 0.000 0.478 95 I N 5.309 125.958 120.570 0.130 0.000 2.775 95 I HA -0.076 4.269 4.170 0.290 0.000 0.290 95 I C 0.797 176.979 176.117 0.109 0.000 1.203 95 I CA 0.846 62.198 61.300 0.088 0.000 1.433 95 I CB 0.672 38.684 38.000 0.020 0.000 1.354 95 I HN 0.703 nan 8.210 nan 0.000 0.579 96 T N 7.743 122.381 114.554 0.140 0.000 2.749 96 T HA 0.368 4.892 4.350 0.290 0.000 0.287 96 T C -0.512 174.311 174.700 0.205 0.000 0.970 96 T CA -0.873 61.300 62.100 0.123 0.000 0.980 96 T CB 0.388 69.287 68.868 0.051 0.000 0.924 96 T HN 0.516 nan 8.240 nan 0.000 0.456 97 L N 5.724 127.008 121.223 0.101 0.000 2.361 97 L HA 0.584 5.098 4.340 0.290 0.000 0.278 97 L C 1.089 177.890 176.870 -0.115 0.000 1.113 97 L CA 0.386 55.158 54.840 -0.115 0.000 0.849 97 L CB 0.288 42.231 42.059 -0.193 0.000 1.155 97 L HN 0.871 nan 8.230 nan 0.000 0.452 98 A N 3.324 126.056 122.820 -0.148 0.000 1.997 98 A HA 0.217 4.711 4.320 0.290 0.000 0.212 98 A C 0.492 178.026 177.584 -0.084 0.000 1.178 98 A CA 0.595 52.589 52.037 -0.071 0.000 0.698 98 A CB -0.117 18.874 19.000 -0.016 0.000 0.842 98 A HN 0.722 nan 8.150 nan 0.000 0.458 99 D N -2.816 117.476 120.400 -0.180 0.000 2.692 99 D HA 0.453 5.267 4.640 0.290 0.000 0.290 99 D C -1.978 174.193 176.300 -0.214 0.000 1.281 99 D CA -0.289 53.633 54.000 -0.130 0.000 0.804 99 D CB 1.507 42.297 40.800 -0.018 0.000 1.331 99 D HN 0.175 nan 8.370 nan 0.000 0.432 100 I N 1.776 122.265 120.570 -0.134 0.000 2.599 100 I HA 0.493 4.838 4.170 0.290 0.000 0.285 100 I C -1.496 174.646 176.117 0.043 0.000 1.168 100 I CA -0.459 60.749 61.300 -0.152 0.000 1.060 100 I CB 1.098 38.922 38.000 -0.293 0.000 1.249 100 I HN 0.251 nan 8.210 nan 0.000 0.442 101 V N 3.641 123.649 119.914 0.158 0.000 3.113 101 V HA 0.683 4.977 4.120 0.290 0.000 0.316 101 V C -0.564 175.791 176.094 0.436 0.000 1.125 101 V CA -0.896 61.615 62.300 0.351 0.000 1.026 101 V CB 1.866 33.838 31.823 0.248 0.000 1.080 101 V HN 0.807 nan 8.190 nan 0.000 0.444 102 K N 1.235 121.816 120.400 0.302 0.000 2.183 102 K HA 0.342 4.836 4.320 0.290 0.000 0.274 102 K C -1.000 175.635 176.600 0.058 0.000 1.009 102 K CA -0.348 56.001 56.287 0.103 0.000 0.888 102 K CB 1.242 33.590 32.500 -0.254 0.000 1.078 102 K HN 0.999 nan 8.250 nan 0.000 0.459 103 D N 5.125 125.560 120.400 0.059 0.000 2.312 103 D HA 0.128 4.942 4.640 0.290 0.000 0.252 103 D C -1.822 174.476 176.300 -0.003 0.000 1.150 103 D CA -1.986 52.031 54.000 0.027 0.000 0.870 103 D CB 1.557 42.376 40.800 0.032 0.000 1.153 103 D HN 0.253 nan 8.370 nan 0.000 0.457 104 P HA -0.184 nan 4.420 nan 0.000 0.214 104 P C 1.341 178.631 177.300 -0.017 0.000 1.163 104 P CA 0.629 63.716 63.100 -0.022 0.000 0.883 104 P CB 0.214 31.901 31.700 -0.021 0.000 0.788 105 V N 0.329 120.236 119.914 -0.012 0.000 2.237 105 V HA -0.227 4.067 4.120 0.290 0.000 0.245 105 V C 2.461 178.560 176.094 0.009 0.000 1.046 105 V CA 2.695 64.993 62.300 -0.003 0.000 1.007 105 V CB -1.696 30.124 31.823 -0.004 0.000 0.638 105 V HN 0.249 nan 8.190 nan 0.000 0.445 106 S N -1.077 114.635 115.700 0.019 0.000 2.470 106 S HA -0.061 4.583 4.470 0.290 0.000 0.225 106 S C 1.472 176.089 174.600 0.029 0.000 1.006 106 S CA 0.657 58.879 58.200 0.035 0.000 0.934 106 S CB -0.136 63.100 63.200 0.061 0.000 0.778 106 S HN 0.382 nan 8.310 nan 0.000 0.517 107 R N 1.067 121.575 120.500 0.013 0.000 3.977 107 R HA -0.135 4.379 4.340 0.290 0.000 0.428 107 R C 0.233 176.544 176.300 0.017 0.000 1.079 107 R CA 1.417 57.513 56.100 -0.007 0.000 1.269 107 R CB -2.806 27.485 30.300 -0.014 0.000 1.856 107 R HN 0.841 nan 8.270 nan 0.000 0.551 108 T N -3.375 111.217 114.554 0.062 0.000 2.912 108 T HA 0.749 5.273 4.350 0.290 0.000 0.280 108 T C -2.524 172.283 174.700 0.178 0.000 0.989 108 T CA -2.046 60.124 62.100 0.116 0.000 0.995 108 T CB 2.168 71.106 68.868 0.116 0.000 1.077 108 T HN -0.167 nan 8.240 nan 0.000 0.531 109 P HA 0.442 nan 4.420 nan 0.000 0.271 109 P C -1.277 176.135 177.300 0.188 0.000 1.216 109 P CA -0.316 62.985 63.100 0.334 0.000 0.776 109 P CB 0.438 32.298 31.700 0.268 0.000 0.881 110 A N 4.132 127.047 122.820 0.159 0.000 2.311 110 A HA 0.544 5.039 4.320 0.290 0.000 0.306 110 A C -0.670 176.891 177.584 -0.039 0.000 1.189 110 A CA -0.681 51.399 52.037 0.071 0.000 0.791 110 A CB 0.225 19.259 19.000 0.056 0.000 1.172 110 A HN 0.452 nan 8.150 nan 0.000 0.481 111 L N 3.286 124.459 121.223 -0.084 0.000 2.276 111 L HA 0.571 5.085 4.340 0.290 0.000 0.286 111 L C 0.112 176.718 176.870 -0.441 0.000 1.061 111 L CA -0.834 53.815 54.840 -0.319 0.000 0.807 111 L CB 1.463 43.307 42.059 -0.359 0.000 1.177 111 L HN 0.544 nan 8.230 nan 0.000 0.429 112 V N 2.242 121.813 119.914 -0.572 0.000 2.417 112 V HA 0.582 4.876 4.120 0.290 0.000 0.291 112 V C -0.698 175.086 176.094 -0.517 0.000 1.024 112 V CA -0.209 61.805 62.300 -0.477 0.000 0.861 112 V CB 1.268 32.689 31.823 -0.670 0.000 0.985 112 V HN 0.503 nan 8.190 nan 0.000 0.436 113 F N 2.757 122.683 119.950 -0.040 0.000 2.572 113 F HA 0.694 5.396 4.527 0.291 0.000 0.342 113 F C 1.100 176.922 175.800 0.036 0.000 1.064 113 F CA -0.818 57.184 58.000 0.003 0.000 1.008 113 F CB 0.929 39.946 39.000 0.028 0.000 1.303 113 F HN 0.494 nan 8.300 nan 0.000 0.492 114 E N -0.094 120.272 120.200 0.277 0.000 4.521 114 E HA -0.001 4.523 4.350 0.290 0.000 0.562 114 E C -0.832 175.919 176.600 0.252 0.000 1.127 114 E CA 0.402 56.921 56.400 0.198 0.000 3.733 114 E CB -0.168 29.617 29.700 0.141 0.000 1.950 114 E HN 0.590 nan 8.360 nan 0.000 0.434 115 H N -1.012 118.108 119.070 0.083 0.000 3.083 115 H HA 0.389 5.120 4.556 0.291 0.000 0.339 115 H C -1.628 173.728 175.328 0.046 0.000 1.020 115 H CA -0.511 55.578 56.048 0.068 0.000 1.360 115 H CB 0.575 30.378 29.762 0.067 0.000 1.811 115 H HN 0.123 nan 8.280 nan 0.000 0.493 116 V N 3.162 122.790 119.914 -0.476 0.000 2.769 116 V HA 0.443 4.737 4.120 0.290 0.000 0.312 116 V C 0.149 175.957 176.094 -0.477 0.000 1.061 116 V CA -1.120 60.976 62.300 -0.339 0.000 0.931 116 V CB 1.939 33.669 31.823 -0.155 0.000 1.010 116 V HN 0.800 nan 8.190 nan 0.000 0.433 117 N N 2.806 121.368 118.700 -0.231 0.000 3.301 117 N HA 0.239 5.153 4.740 0.290 0.000 0.289 117 N C -0.274 175.212 175.510 -0.041 0.000 1.343 117 N CA -0.072 52.911 53.050 -0.111 0.000 1.136 117 N CB -0.247 38.260 38.487 0.034 0.000 1.402 117 N HN 0.860 nan 8.380 nan 0.000 0.516 118 N N -0.026 118.630 118.700 -0.073 0.000 2.520 118 N HA 0.119 5.033 4.740 0.290 0.000 0.273 118 N C -0.866 174.619 175.510 -0.042 0.000 1.155 118 N CA 0.035 53.049 53.050 -0.060 0.000 0.967 118 N CB 0.577 39.014 38.487 -0.084 0.000 1.092 118 N HN 0.101 nan 8.380 nan 0.000 0.457 119 T N 1.627 116.155 114.554 -0.042 0.000 2.767 119 T HA 0.166 4.690 4.350 0.290 0.000 0.284 119 T C -0.333 174.317 174.700 -0.082 0.000 0.973 119 T CA -0.717 61.357 62.100 -0.043 0.000 0.996 119 T CB 0.737 69.594 68.868 -0.018 0.000 0.927 119 T HN 0.512 nan 8.240 nan 0.000 0.456 120 D N 1.352 121.693 120.400 -0.097 0.000 2.973 120 D HA -0.151 4.663 4.640 0.290 0.000 0.214 120 D C 0.899 177.051 176.300 -0.247 0.000 1.079 120 D CA 0.334 54.236 54.000 -0.163 0.000 0.797 120 D CB 0.182 40.853 40.800 -0.216 0.000 1.168 120 D HN 0.620 nan 8.370 nan 0.000 0.515 121 F N 2.508 122.251 119.950 -0.345 0.000 2.546 121 F HA 0.091 4.793 4.527 0.291 0.000 0.298 121 F C 1.528 176.991 175.800 -0.562 0.000 1.120 121 F CA 0.475 58.144 58.000 -0.551 0.000 1.456 121 F CB -0.081 38.465 39.000 -0.757 0.000 1.088 121 F HN 0.188 nan 8.300 nan 0.000 0.572 122 K N 0.263 119.904 120.400 -1.264 0.000 2.418 122 K HA -0.048 4.447 4.320 0.290 0.000 0.195 122 K C 1.507 177.906 176.600 -0.335 0.000 1.035 122 K CA 0.716 56.484 56.287 -0.865 0.000 1.003 122 K CB 0.028 32.037 32.500 -0.817 0.000 0.793 122 K HN 0.374 nan 8.250 nan 0.000 0.494 123 Q N 0.252 119.891 119.800 -0.269 0.000 2.280 123 Q HA 0.083 4.598 4.340 0.290 0.000 0.228 123 Q C 1.381 177.349 176.000 -0.054 0.000 0.857 123 Q CA 0.126 55.858 55.803 -0.118 0.000 0.939 123 Q CB 0.458 29.131 28.738 -0.109 0.000 1.114 123 Q HN 0.132 nan 8.270 nan 0.000 0.514 124 L N 0.039 121.212 121.223 -0.084 0.000 2.265 124 L HA 0.129 4.644 4.340 0.290 0.000 0.195 124 L C 1.157 178.072 176.870 0.075 0.000 1.083 124 L CA 0.962 55.778 54.840 -0.041 0.000 0.798 124 L CB -0.524 41.459 42.059 -0.125 0.000 0.989 124 L HN 0.376 nan 8.230 nan 0.000 0.472 125 Y N 0.042 120.318 120.300 -0.041 0.000 2.581 125 Y HA 0.269 4.992 4.550 0.288 0.000 0.346 125 Y C 1.018 176.924 175.900 0.011 0.000 1.147 125 Y CA -0.599 57.492 58.100 -0.014 0.000 1.353 125 Y CB -1.583 36.881 38.460 0.007 0.000 1.187 125 Y HN 0.458 nan 8.280 nan 0.000 0.505 126 Q N 0.434 120.384 119.800 0.250 0.000 2.084 126 Q HA 0.228 4.742 4.340 0.290 0.000 0.230 126 Q C -0.531 175.535 176.000 0.109 0.000 0.806 126 Q CA 0.245 56.124 55.803 0.126 0.000 1.083 126 Q CB 0.497 29.313 28.738 0.131 0.000 1.208 126 Q HN 0.488 nan 8.270 nan 0.000 0.462 127 T N -0.498 114.128 114.554 0.120 0.000 3.253 127 T HA 0.347 4.871 4.350 0.290 0.000 0.299 127 T C 0.232 175.026 174.700 0.155 0.000 0.927 127 T CA -0.206 61.969 62.100 0.124 0.000 0.926 127 T CB 0.553 69.490 68.868 0.115 0.000 1.183 127 T HN 0.098 nan 8.240 nan 0.000 0.557 128 L N 3.349 124.657 121.223 0.140 0.000 2.305 128 L HA 0.452 4.966 4.340 0.290 0.000 0.281 128 L C 1.131 178.086 176.870 0.143 0.000 1.085 128 L CA -0.651 54.289 54.840 0.167 0.000 0.813 128 L CB 1.050 43.203 42.059 0.157 0.000 1.157 128 L HN 0.248 nan 8.230 nan 0.000 0.436 129 T N -2.468 112.189 114.554 0.171 0.000 2.816 129 T HA 0.021 4.545 4.350 0.290 0.000 0.282 129 T C 0.822 175.582 174.700 0.100 0.000 0.993 129 T CA -0.571 61.618 62.100 0.148 0.000 0.994 129 T CB 1.269 70.234 68.868 0.162 0.000 1.025 129 T HN 0.670 nan 8.240 nan 0.000 0.529 130 D N -0.623 119.816 120.400 0.065 0.000 2.158 130 D HA -0.230 4.584 4.640 0.290 0.000 0.197 130 D C 1.527 177.833 176.300 0.009 0.000 0.995 130 D CA 1.542 55.542 54.000 0.001 0.000 0.846 130 D CB -0.448 40.349 40.800 -0.006 0.000 0.941 130 D HN 0.686 nan 8.370 nan 0.000 0.456 131 Y N 0.879 121.163 120.300 -0.026 0.000 2.200 131 Y HA -0.103 4.626 4.550 0.298 0.000 0.290 131 Y C 1.878 177.785 175.900 0.012 0.000 1.137 131 Y CA 1.876 59.951 58.100 -0.042 0.000 1.163 131 Y CB -0.206 38.217 38.460 -0.061 0.000 0.988 131 Y HN -0.056 nan 8.280 nan 0.000 0.518 132 D N 0.241 120.701 120.400 0.100 0.000 2.144 132 D HA -0.198 4.617 4.640 0.290 0.000 0.199 132 D C 2.305 178.700 176.300 0.159 0.000 0.984 132 D CA 1.735 55.812 54.000 0.129 0.000 0.834 132 D CB -0.225 40.765 40.800 0.317 0.000 0.955 132 D HN 0.443 nan 8.370 nan 0.000 0.465 133 I N 1.105 121.746 120.570 0.119 0.000 2.163 133 I HA -0.273 4.071 4.170 0.290 0.000 0.243 133 I C 2.569 178.761 176.117 0.125 0.000 1.085 133 I CA 1.132 62.511 61.300 0.131 0.000 1.347 133 I CB -0.183 37.846 38.000 0.049 0.000 1.044 133 I HN -0.054 nan 8.210 nan 0.000 0.408 134 R N 0.209 120.689 120.500 -0.033 0.000 2.081 134 R HA -0.196 4.319 4.340 0.290 0.000 0.235 134 R C 2.377 178.718 176.300 0.067 0.000 1.131 134 R CA 1.742 57.813 56.100 -0.048 0.000 0.960 134 R CB -0.839 29.168 30.300 -0.488 0.000 0.856 134 R HN 0.285 nan 8.270 nan 0.000 0.436 135 F N 1.129 120.885 119.950 -0.323 0.000 2.026 135 F HA -0.296 4.410 4.527 0.297 0.000 0.296 135 F C 1.986 177.688 175.800 -0.164 0.000 1.133 135 F CA 1.558 59.341 58.000 -0.361 0.000 1.188 135 F CB -0.481 38.164 39.000 -0.591 0.000 0.968 135 F HN -0.115 nan 8.300 nan 0.000 0.476 136 Y N -0.392 119.883 120.300 -0.042 0.000 2.274 136 Y HA -0.226 4.498 4.550 0.290 0.000 0.290 136 Y C 2.422 178.257 175.900 -0.109 0.000 1.145 136 Y CA 1.597 59.627 58.100 -0.116 0.000 1.203 136 Y CB -0.917 37.565 38.460 0.037 0.000 0.984 136 Y HN 0.215 nan 8.280 nan 0.000 0.533 137 M N -1.558 118.133 119.600 0.152 0.000 2.175 137 M HA -0.210 4.444 4.480 0.290 0.000 0.264 137 M C 1.931 178.199 176.300 -0.054 0.000 1.063 137 M CA 1.553 56.946 55.300 0.154 0.000 1.119 137 M CB -0.734 32.108 32.600 0.404 0.000 1.377 137 M HN 0.311 nan 8.290 nan 0.000 0.415 138 Y N 0.578 120.649 120.300 -0.383 0.000 2.242 138 Y HA -0.180 4.415 4.550 0.075 0.000 0.291 138 Y C 2.042 177.666 175.900 -0.459 0.000 1.137 138 Y CA 1.643 59.305 58.100 -0.730 0.000 1.181 138 Y CB -0.031 37.956 38.460 -0.788 0.000 0.989 138 Y HN 0.234 nan 8.280 nan 0.000 0.527 139 E N 0.189 120.189 120.200 -0.332 0.000 2.106 139 E HA -0.161 4.363 4.350 0.290 0.000 0.192 139 E C 2.362 178.817 176.600 -0.242 0.000 0.984 139 E CA 1.373 57.592 56.400 -0.302 0.000 0.806 139 E CB -0.371 29.187 29.700 -0.237 0.000 0.750 139 E HN 0.574 nan 8.360 nan 0.000 0.458 140 I N 0.805 121.264 120.570 -0.185 0.000 2.252 140 I HA -0.249 4.096 4.170 0.290 0.000 0.245 140 I C 2.406 178.396 176.117 -0.210 0.000 1.102 140 I CA 0.755 61.955 61.300 -0.165 0.000 1.385 140 I CB -0.243 37.682 38.000 -0.124 0.000 1.064 140 I HN 0.038 nan 8.210 nan 0.000 0.414 141 L N 0.533 121.594 121.223 -0.270 0.000 2.191 141 L HA -0.222 4.292 4.340 0.290 0.000 0.212 141 L C 2.503 179.170 176.870 -0.339 0.000 1.103 141 L CA 1.403 56.063 54.840 -0.299 0.000 0.769 141 L CB -0.429 41.403 42.059 -0.379 0.000 0.908 141 L HN 0.204 nan 8.230 nan 0.000 0.438 142 K N -0.282 119.879 120.400 -0.399 0.000 2.057 142 K HA -0.101 4.393 4.320 0.290 0.000 0.206 142 K C 2.273 178.771 176.600 -0.170 0.000 1.050 142 K CA 1.227 57.326 56.287 -0.314 0.000 0.935 142 K CB -0.247 32.061 32.500 -0.319 0.000 0.715 142 K HN 0.268 nan 8.250 nan 0.000 0.439 143 A N 1.642 124.373 122.820 -0.147 0.000 1.877 143 A HA -0.147 4.347 4.320 0.290 0.000 0.216 143 A C 2.162 179.723 177.584 -0.038 0.000 1.186 143 A CA 1.331 53.342 52.037 -0.043 0.000 0.620 143 A CB -0.707 18.279 19.000 -0.025 0.000 0.822 143 A HN 0.143 nan 8.150 nan 0.000 0.443 144 L N -0.682 120.435 121.223 -0.177 0.000 2.027 144 L HA -0.193 4.321 4.340 0.290 0.000 0.206 144 L C 2.469 179.007 176.870 -0.554 0.000 1.074 144 L CA 1.810 56.413 54.840 -0.395 0.000 0.745 144 L CB -0.637 41.177 42.059 -0.408 0.000 0.898 144 L HN 0.509 nan 8.230 nan 0.000 0.433 145 D N -0.732 119.484 120.400 -0.307 0.000 2.123 145 D HA -0.292 4.522 4.640 0.290 0.000 0.196 145 D C 2.099 178.288 176.300 -0.186 0.000 0.992 145 D CA 1.336 55.221 54.000 -0.193 0.000 0.833 145 D CB -0.107 40.642 40.800 -0.084 0.000 0.954 145 D HN 0.287 nan 8.370 nan 0.000 0.455 146 Y N 0.767 120.935 120.300 -0.220 0.000 2.114 146 Y HA -0.226 4.493 4.550 0.281 0.000 0.284 146 Y C 2.679 178.466 175.900 -0.188 0.000 1.143 146 Y CA 2.030 60.018 58.100 -0.186 0.000 1.135 146 Y CB -0.758 37.622 38.460 -0.134 0.000 0.980 146 Y HN 0.392 nan 8.280 nan 0.000 0.499 147 C N -0.570 118.675 119.300 -0.092 0.000 2.440 147 C HA -0.135 4.499 4.460 0.290 0.000 0.278 147 C C 2.443 177.365 174.990 -0.114 0.000 1.295 147 C CA 1.381 60.347 59.018 -0.087 0.000 1.738 147 C CB -1.768 26.102 27.740 0.216 0.000 1.987 147 C HN 0.624 nan 8.230 nan 0.000 0.492 148 H N 2.000 120.863 119.070 -0.344 0.000 2.353 148 H HA -0.108 4.624 4.556 0.294 0.000 0.300 148 H C 2.674 177.285 175.328 -1.196 0.000 1.090 148 H CA 1.620 57.221 56.048 -0.745 0.000 1.327 148 H CB -0.063 29.276 29.762 -0.706 0.000 1.383 148 H HN 0.729 nan 8.280 nan 0.000 0.508 149 S N 0.469 115.436 115.700 -1.221 0.000 2.469 149 S HA -0.088 4.556 4.470 0.290 0.000 0.238 149 S C 1.705 175.859 174.600 -0.742 0.000 0.998 149 S CA 0.774 58.027 58.200 -1.578 0.000 0.957 149 S CB 0.013 62.677 63.200 -0.894 0.000 0.764 149 S HN 0.252 nan 8.310 nan 0.000 0.514 150 M N 0.906 120.182 119.600 -0.540 0.000 2.453 150 M HA 0.303 4.957 4.480 0.290 0.000 0.239 150 M C 1.351 177.664 176.300 0.021 0.000 1.151 150 M CA 0.526 55.670 55.300 -0.259 0.000 0.989 150 M CB -0.695 31.715 32.600 -0.315 0.000 1.548 150 M HN 0.593 nan 8.290 nan 0.000 0.479 151 G N 2.277 111.089 108.800 0.019 0.000 2.225 151 G HA2 -0.230 3.904 3.960 0.290 0.000 0.264 151 G HA3 -0.230 3.904 3.960 0.290 0.000 0.264 151 G C -0.107 174.996 174.900 0.338 0.000 1.060 151 G CA -0.023 45.279 45.100 0.336 0.000 0.833 151 G HN 0.496 nan 8.290 nan 0.000 0.498 152 I N -0.368 120.370 120.570 0.280 0.000 2.582 152 I HA 0.539 4.883 4.170 0.290 0.000 0.292 152 I C 0.365 176.684 176.117 0.338 0.000 1.066 152 I CA -0.998 60.386 61.300 0.140 0.000 1.053 152 I CB 1.961 39.916 38.000 -0.075 0.000 1.241 152 I HN 0.010 nan 8.210 nan 0.000 0.421 153 M N 4.478 124.185 119.600 0.179 0.000 2.268 153 M HA 0.310 4.964 4.480 0.290 0.000 0.344 153 M C 0.941 177.345 176.300 0.173 0.000 1.106 153 M CA -0.621 54.784 55.300 0.175 0.000 1.010 153 M CB 1.856 34.438 32.600 -0.031 0.000 1.649 153 M HN 0.601 nan 8.290 nan 0.000 0.443 154 H N 4.246 123.382 119.070 0.111 0.000 2.307 154 H HA 0.063 4.794 4.556 0.293 0.000 0.303 154 H C 0.439 175.676 175.328 -0.151 0.000 1.073 154 H CA 2.056 58.033 56.048 -0.117 0.000 1.338 154 H CB 0.518 30.066 29.762 -0.356 0.000 1.389 154 H HN 0.752 nan 8.280 nan 0.000 0.503 155 R N -0.093 120.450 120.500 0.071 0.000 3.951 155 R HA -0.189 4.325 4.340 0.290 0.000 0.352 155 R C -0.628 175.656 176.300 -0.026 0.000 1.178 155 R CA 1.053 57.141 56.100 -0.020 0.000 0.949 155 R CB -1.789 28.474 30.300 -0.063 0.000 1.452 155 R HN 0.365 nan 8.270 nan 0.000 0.540 156 D N -0.167 120.317 120.400 0.139 0.000 3.118 156 D HA 0.139 4.954 4.640 0.290 0.000 0.352 156 D C -0.834 175.423 176.300 -0.071 0.000 1.498 156 D CA -0.153 53.846 54.000 -0.002 0.000 0.759 156 D CB 0.821 41.539 40.800 -0.138 0.000 1.251 156 D HN -0.014 nan 8.370 nan 0.000 0.504 157 V N 2.739 122.536 119.914 -0.196 0.000 2.439 157 V HA 0.337 4.631 4.120 0.290 0.000 0.271 157 V C 0.383 176.153 176.094 -0.539 0.000 1.040 157 V CA 0.492 62.524 62.300 -0.448 0.000 1.002 157 V CB 0.505 32.117 31.823 -0.351 0.000 1.000 157 V HN 0.299 nan 8.190 nan 0.000 0.477 158 K N 4.181 124.172 120.400 -0.682 0.000 2.615 158 K HA 0.490 4.984 4.320 0.290 0.000 0.291 158 K C -2.905 173.308 176.600 -0.644 0.000 1.017 158 K CA -1.620 54.040 56.287 -1.044 0.000 0.882 158 K CB 1.375 33.007 32.500 -1.447 0.000 1.522 158 K HN 0.057 nan 8.250 nan 0.000 0.412 159 P HA -0.172 nan 4.420 nan 0.000 0.218 159 P C 0.359 177.255 177.300 -0.673 0.000 1.146 159 P CA 1.302 63.957 63.100 -0.741 0.000 0.813 159 P CB -0.164 30.695 31.700 -1.402 0.000 0.778 160 H N -2.537 116.070 119.070 -0.773 0.000 2.502 160 H HA 0.148 4.877 4.556 0.289 0.000 0.283 160 H C 0.616 175.764 175.328 -0.299 0.000 1.015 160 H CA 0.226 56.031 56.048 -0.405 0.000 1.298 160 H CB -0.303 29.302 29.762 -0.261 0.000 1.411 160 H HN 0.128 nan 8.280 nan 0.000 0.556 161 N N 1.229 119.792 118.700 -0.229 0.000 2.295 161 N HA 0.102 5.016 4.740 0.290 0.000 0.221 161 N C -0.749 174.601 175.510 -0.268 0.000 1.129 161 N CA 0.120 53.023 53.050 -0.246 0.000 0.836 161 N CB 1.325 39.643 38.487 -0.282 0.000 1.040 161 N HN 0.040 nan 8.380 nan 0.000 0.494 162 V N 1.841 121.607 119.914 -0.247 0.000 2.357 162 V HA 0.336 4.630 4.120 0.290 0.000 0.281 162 V C -0.276 175.707 176.094 -0.185 0.000 1.015 162 V CA -0.582 61.582 62.300 -0.226 0.000 0.827 162 V CB 1.544 33.216 31.823 -0.252 0.000 1.018 162 V HN 0.070 nan 8.190 nan 0.000 0.432 163 M N 5.870 125.380 119.600 -0.150 0.000 2.144 163 M HA 0.565 5.219 4.480 0.290 0.000 0.356 163 M C -0.548 175.678 176.300 -0.123 0.000 1.217 163 M CA -0.047 55.175 55.300 -0.130 0.000 1.087 163 M CB 1.074 33.604 32.600 -0.116 0.000 1.609 163 M HN 0.399 nan 8.290 nan 0.000 0.467 164 I N 2.030 122.518 120.570 -0.137 0.000 2.509 164 I HA 0.258 4.602 4.170 0.290 0.000 0.293 164 I C -0.176 175.919 176.117 -0.036 0.000 1.020 164 I CA -0.592 60.627 61.300 -0.135 0.000 1.088 164 I CB 2.355 40.148 38.000 -0.346 0.000 1.267 164 I HN 0.474 nan 8.210 nan 0.000 0.430 165 D N 4.672 125.115 120.400 0.072 0.000 2.485 165 D HA 0.133 4.947 4.640 0.290 0.000 0.256 165 D C 1.067 177.525 176.300 0.263 0.000 1.141 165 D CA -0.015 54.079 54.000 0.156 0.000 0.942 165 D CB 0.288 41.209 40.800 0.200 0.000 1.003 165 D HN 0.563 nan 8.370 nan 0.000 0.507 166 H N 1.465 120.599 119.070 0.107 0.000 2.321 166 H HA -0.261 4.468 4.556 0.289 0.000 0.295 166 H C 1.472 176.871 175.328 0.119 0.000 1.102 166 H CA 1.837 57.988 56.048 0.172 0.000 1.266 166 H CB 0.671 30.498 29.762 0.108 0.000 1.363 166 H HN 0.350 nan 8.280 nan 0.000 0.492 167 E N 0.327 120.561 120.200 0.055 0.000 2.070 167 E HA -0.215 4.310 4.350 0.290 0.000 0.197 167 E C 1.655 178.104 176.600 -0.251 0.000 1.004 167 E CA 1.907 58.193 56.400 -0.190 0.000 0.805 167 E CB -0.331 29.179 29.700 -0.317 0.000 0.744 167 E HN 0.637 nan 8.360 nan 0.000 0.451 168 H N -0.164 118.970 119.070 0.105 0.000 2.539 168 H HA 0.292 5.022 4.556 0.289 0.000 0.269 168 H C 0.191 175.619 175.328 0.167 0.000 0.980 168 H CA 0.710 56.820 56.048 0.105 0.000 1.152 168 H CB 0.130 29.948 29.762 0.093 0.000 1.407 168 H HN 0.128 nan 8.280 nan 0.000 0.564 169 R N 0.915 121.609 120.500 0.323 0.000 3.333 169 R HA -0.169 4.345 4.340 0.290 0.000 0.256 169 R C -0.031 176.572 176.300 0.505 0.000 1.010 169 R CA 0.454 56.850 56.100 0.493 0.000 0.680 169 R CB -1.380 29.118 30.300 0.330 0.000 1.102 169 R HN 0.296 nan 8.270 nan 0.000 0.440 170 K N 0.950 121.584 120.400 0.390 0.000 2.156 170 K HA 0.638 5.132 4.320 0.290 0.000 0.254 170 K C -0.721 175.999 176.600 0.200 0.000 0.950 170 K CA -0.710 55.730 56.287 0.254 0.000 0.849 170 K CB 1.155 33.757 32.500 0.169 0.000 1.100 170 K HN 0.166 nan 8.250 nan 0.000 0.434 171 L N 2.416 123.710 121.223 0.119 0.000 2.371 171 L HA 0.641 5.156 4.340 0.290 0.000 0.262 171 L C -1.475 175.391 176.870 -0.007 0.000 1.006 171 L CA -0.690 54.170 54.840 0.034 0.000 0.818 171 L CB 1.783 43.873 42.059 0.052 0.000 1.354 171 L HN 0.597 nan 8.230 nan 0.000 0.415 172 R N 3.827 124.303 120.500 -0.040 0.000 2.518 172 R HA 0.382 4.896 4.340 0.290 0.000 0.287 172 R C -1.701 174.574 176.300 -0.042 0.000 1.135 172 R CA -0.698 55.387 56.100 -0.026 0.000 0.967 172 R CB 1.770 32.054 30.300 -0.026 0.000 1.212 172 R HN 0.543 nan 8.270 nan 0.000 0.422 173 L N 5.611 126.838 121.223 0.007 0.000 2.313 173 L HA 0.451 4.965 4.340 0.290 0.000 0.282 173 L C 0.147 177.074 176.870 0.094 0.000 1.092 173 L CA 0.060 54.877 54.840 -0.040 0.000 0.831 173 L CB 0.178 42.225 42.059 -0.021 0.000 1.159 173 L HN 0.665 nan 8.230 nan 0.000 0.442 174 I N 0.552 121.071 120.570 -0.084 0.000 3.654 174 I HA 0.605 4.949 4.170 0.290 0.000 0.278 174 I C -0.290 175.669 176.117 -0.262 0.000 1.193 174 I CA -1.117 60.144 61.300 -0.065 0.000 1.087 174 I CB 0.969 38.868 38.000 -0.168 0.000 1.372 174 I HN 0.663 nan 8.210 nan 0.000 0.507 175 D N 0.605 120.896 120.400 -0.183 0.000 3.400 175 D HA -0.226 4.588 4.640 0.290 0.000 0.226 175 D C -1.216 174.850 176.300 -0.391 0.000 1.152 175 D CA 0.795 54.675 54.000 -0.200 0.000 1.008 175 D CB -0.499 40.182 40.800 -0.199 0.000 0.866 175 D HN 0.573 nan 8.370 nan 0.000 0.402 176 W N 2.269 123.449 121.300 -0.200 0.000 3.213 176 W HA 0.490 5.320 4.660 0.283 0.000 0.430 176 W C 1.886 178.256 176.519 -0.249 0.000 0.975 176 W CA -0.201 56.970 57.345 -0.291 0.000 2.015 176 W CB 0.209 29.560 29.460 -0.182 0.000 1.047 176 W HN 0.436 nan 8.180 nan 0.000 0.797 177 G N -0.100 108.632 108.800 -0.113 0.000 2.484 177 G HA2 -0.120 4.014 3.960 0.290 0.000 0.218 177 G HA3 -0.120 4.014 3.960 0.290 0.000 0.218 177 G C 1.182 175.965 174.900 -0.194 0.000 1.130 177 G CA 0.529 45.551 45.100 -0.130 0.000 0.784 177 G HN 0.294 nan 8.290 nan 0.000 0.543 178 L N 0.472 121.543 121.223 -0.253 0.000 2.640 178 L HA 0.368 4.882 4.340 0.290 0.000 0.230 178 L C 1.628 178.393 176.870 -0.174 0.000 1.123 178 L CA -0.448 54.261 54.840 -0.219 0.000 0.900 178 L CB 0.089 42.006 42.059 -0.237 0.000 1.146 178 L HN 0.187 nan 8.230 nan 0.000 0.484 179 A N 0.668 123.379 122.820 -0.181 0.000 2.520 179 A HA 0.255 4.749 4.320 0.290 0.000 0.235 179 A C 0.189 177.736 177.584 -0.063 0.000 1.065 179 A CA 0.530 52.514 52.037 -0.088 0.000 0.764 179 A CB 0.414 19.472 19.000 0.098 0.000 1.002 179 A HN 0.178 nan 8.150 nan 0.000 0.502 180 E N -0.213 119.956 120.200 -0.053 0.000 2.413 180 E HA 0.541 5.065 4.350 0.290 0.000 0.277 180 E C -1.639 174.948 176.600 -0.022 0.000 0.958 180 E CA -0.482 55.940 56.400 0.036 0.000 0.779 180 E CB 1.321 31.085 29.700 0.107 0.000 1.278 180 E HN 0.415 nan 8.360 nan 0.000 0.456 181 F N 1.267 121.329 119.950 0.187 0.000 2.384 181 F HA 0.239 4.941 4.527 0.293 0.000 0.338 181 F C 0.325 176.146 175.800 0.035 0.000 1.103 181 F CA -0.443 57.642 58.000 0.141 0.000 1.157 181 F CB 0.511 39.643 39.000 0.219 0.000 1.167 181 F HN 0.277 nan 8.300 nan 0.000 0.529 182 Y N 2.768 123.038 120.300 -0.050 0.000 2.327 182 Y HA 0.373 5.099 4.550 0.295 0.000 0.336 182 Y C -0.953 174.772 175.900 -0.291 0.000 1.035 182 Y CA -0.895 57.092 58.100 -0.190 0.000 1.165 182 Y CB 0.077 38.269 38.460 -0.446 0.000 1.181 182 Y HN 0.536 nan 8.280 nan 0.000 0.494 183 H N 6.589 125.240 119.070 -0.699 0.000 2.823 183 H HA 0.349 5.081 4.556 0.292 0.000 0.332 183 H C -2.536 172.294 175.328 -0.829 0.000 0.980 183 H CA -2.170 53.495 56.048 -0.639 0.000 1.286 183 H CB 1.329 30.855 29.762 -0.393 0.000 1.541 183 H HN 0.538 nan 8.280 nan 0.000 0.521 184 P HA -0.057 nan 4.420 nan 0.000 0.261 184 P C 1.071 178.285 177.300 -0.144 0.000 1.173 184 P CA 1.597 64.541 63.100 -0.260 0.000 0.760 184 P CB 0.575 32.247 31.700 -0.048 0.000 0.783 185 G N 1.374 110.147 108.800 -0.046 0.000 2.245 185 G HA2 -0.305 3.829 3.960 0.290 0.000 0.264 185 G HA3 -0.305 3.829 3.960 0.290 0.000 0.264 185 G C 0.372 175.189 174.900 -0.139 0.000 0.985 185 G CA 0.262 45.328 45.100 -0.055 0.000 0.625 185 G HN 0.667 nan 8.290 nan 0.000 0.536 186 Q N 1.538 121.217 119.800 -0.203 0.000 2.337 186 Q HA 0.500 5.014 4.340 0.290 0.000 0.270 186 Q C 0.118 175.823 176.000 -0.491 0.000 1.002 186 Q CA 0.398 55.977 55.803 -0.374 0.000 0.888 186 Q CB 0.307 28.770 28.738 -0.458 0.000 1.222 186 Q HN 0.542 nan 8.270 nan 0.000 0.400 187 E N 3.321 123.198 120.200 -0.538 0.000 2.146 187 E HA 0.219 4.743 4.350 0.290 0.000 0.282 187 E C -1.026 175.193 176.600 -0.635 0.000 0.989 187 E CA -0.380 55.736 56.400 -0.472 0.000 0.799 187 E CB 0.748 30.266 29.700 -0.303 0.000 1.088 187 E HN 0.546 nan 8.360 nan 0.000 0.397 188 Y N 1.202 121.288 120.300 -0.357 0.000 2.534 188 Y HA 0.168 4.894 4.550 0.293 0.000 0.329 188 Y C 0.602 176.449 175.900 -0.089 0.000 1.154 188 Y CA -1.127 56.811 58.100 -0.271 0.000 1.192 188 Y CB 0.854 39.000 38.460 -0.524 0.000 1.275 188 Y HN 0.445 nan 8.280 nan 0.000 0.491 189 N N 0.399 119.211 118.700 0.188 0.000 2.475 189 N HA 0.055 4.969 4.740 0.290 0.000 0.267 189 N C 0.517 176.180 175.510 0.255 0.000 1.169 189 N CA -0.083 53.063 53.050 0.161 0.000 0.947 189 N CB 1.184 39.747 38.487 0.126 0.000 1.061 189 N HN 0.566 nan 8.380 nan 0.000 0.466 190 V N 1.639 121.666 119.914 0.188 0.000 3.510 190 V HA 0.171 4.466 4.120 0.290 0.000 0.270 190 V C 0.864 176.990 176.094 0.054 0.000 1.201 190 V CA 0.779 63.174 62.300 0.158 0.000 1.166 190 V CB -0.723 31.164 31.823 0.106 0.000 0.825 190 V HN 0.533 nan 8.190 nan 0.000 0.484 191 R N 1.514 122.048 120.500 0.058 0.000 4.518 191 R HA 0.442 4.956 4.340 0.290 0.000 0.243 191 R C -0.326 175.975 176.300 0.003 0.000 1.720 191 R CA 0.059 56.170 56.100 0.019 0.000 1.526 191 R CB 0.476 30.793 30.300 0.029 0.000 1.425 191 R HN 0.659 nan 8.270 nan 0.000 0.787 192 V N -2.817 117.083 119.914 -0.023 0.000 3.074 192 V HA 0.977 5.271 4.120 0.290 0.000 0.314 192 V C 0.166 176.213 176.094 -0.078 0.000 1.117 192 V CA -0.810 61.459 62.300 -0.053 0.000 1.014 192 V CB 1.645 33.443 31.823 -0.043 0.000 1.057 192 V HN 0.498 nan 8.190 nan 0.000 0.438 193 A N 1.460 124.231 122.820 -0.082 0.000 4.450 193 A HA 0.122 4.616 4.320 0.290 0.000 0.571 193 A C 0.055 177.611 177.584 -0.046 0.000 1.076 193 A CA 0.300 52.303 52.037 -0.057 0.000 0.392 193 A CB -2.140 16.848 19.000 -0.020 0.000 3.263 193 A HN 1.975 nan 8.150 nan 0.000 0.496 194 S N -0.541 115.164 115.700 0.009 0.000 2.525 194 S HA 0.548 5.192 4.470 0.290 0.000 0.290 194 S C 1.383 175.989 174.600 0.011 0.000 1.152 194 S CA 0.101 58.300 58.200 -0.001 0.000 1.072 194 S CB 1.569 64.782 63.200 0.022 0.000 1.027 194 S HN 0.909 nan 8.310 nan 0.000 0.500 195 R N 1.202 121.603 120.500 -0.164 0.000 2.189 195 R HA -0.250 4.265 4.340 0.290 0.000 0.252 195 R C 1.036 177.269 176.300 -0.112 0.000 1.134 195 R CA 2.289 58.258 56.100 -0.217 0.000 0.954 195 R CB -0.512 29.556 30.300 -0.385 0.000 0.890 195 R HN 0.745 nan 8.270 nan 0.000 0.443 196 Y N -1.372 118.935 120.300 0.012 0.000 2.421 196 Y HA -0.087 4.636 4.550 0.289 0.000 0.292 196 Y C 1.325 176.937 175.900 -0.479 0.000 1.136 196 Y CA 0.650 58.599 58.100 -0.252 0.000 1.255 196 Y CB -0.130 38.051 38.460 -0.465 0.000 0.991 196 Y HN 0.079 nan 8.280 nan 0.000 0.552 197 F N -0.419 119.683 119.950 0.253 0.000 2.654 197 F HA 0.264 4.963 4.527 0.288 0.000 0.303 197 F C 0.612 176.547 175.800 0.224 0.000 1.099 197 F CA -0.819 57.331 58.000 0.251 0.000 1.270 197 F CB 0.027 39.092 39.000 0.109 0.000 1.024 197 F HN -0.341 nan 8.300 nan 0.000 0.548 198 K N 1.379 121.895 120.400 0.194 0.000 2.339 198 K HA 0.357 4.852 4.320 0.290 0.000 0.286 198 K C 0.755 177.213 176.600 -0.236 0.000 1.050 198 K CA -0.278 56.005 56.287 -0.007 0.000 0.956 198 K CB 0.902 33.359 32.500 -0.071 0.000 0.990 198 K HN 0.240 nan 8.250 nan 0.000 0.475 199 G N 3.207 111.747 108.800 -0.434 0.000 2.572 199 G HA2 0.098 4.232 3.960 0.290 0.000 0.261 199 G HA3 0.098 4.232 3.960 0.290 0.000 0.261 199 G C -1.785 172.666 174.900 -0.749 0.000 1.197 199 G CA -1.325 43.177 45.100 -0.998 0.000 0.870 199 G HN 0.344 nan 8.290 nan 0.000 0.548 200 P HA -0.138 nan 4.420 nan 0.000 0.217 200 P C 1.876 179.094 177.300 -0.138 0.000 1.148 200 P CA 1.462 64.299 63.100 -0.438 0.000 0.828 200 P CB 0.218 31.671 31.700 -0.412 0.000 0.783 201 E N 0.378 120.506 120.200 -0.120 0.000 2.058 201 E HA -0.171 4.354 4.350 0.290 0.000 0.194 201 E C 2.012 178.618 176.600 0.011 0.000 0.997 201 E CA 1.296 57.723 56.400 0.045 0.000 0.801 201 E CB -1.473 28.222 29.700 -0.007 0.000 0.746 201 E HN 0.280 nan 8.360 nan 0.000 0.450 202 L N 0.417 121.563 121.223 -0.130 0.000 2.056 202 L HA -0.110 4.404 4.340 0.290 0.000 0.207 202 L C 2.843 179.681 176.870 -0.054 0.000 1.078 202 L CA 0.957 55.734 54.840 -0.106 0.000 0.749 202 L CB -0.506 41.435 42.059 -0.197 0.000 0.901 202 L HN 0.074 nan 8.230 nan 0.000 0.433 203 L N -0.966 120.207 121.223 -0.084 0.000 2.217 203 L HA -0.088 4.426 4.340 0.290 0.000 0.211 203 L C 2.021 178.934 176.870 0.073 0.000 1.107 203 L CA 0.385 55.211 54.840 -0.023 0.000 0.783 203 L CB -0.296 41.723 42.059 -0.067 0.000 0.919 203 L HN 0.067 nan 8.230 nan 0.000 0.442 204 V N -1.205 118.732 119.914 0.038 0.000 3.649 204 V HA -0.011 4.283 4.120 0.290 0.000 0.275 204 V C 0.425 176.586 176.094 0.111 0.000 1.281 204 V CA 0.491 62.826 62.300 0.058 0.000 1.143 204 V CB -0.528 31.297 31.823 0.002 0.000 0.892 204 V HN 0.525 nan 8.190 nan 0.000 0.441 205 D N -0.465 120.002 120.400 0.113 0.000 2.873 205 D HA -0.273 4.542 4.640 0.290 0.000 0.228 205 D C -0.402 175.973 176.300 0.125 0.000 1.122 205 D CA 0.454 54.520 54.000 0.110 0.000 0.758 205 D CB -1.604 39.264 40.800 0.114 0.000 1.094 205 D HN 0.659 nan 8.370 nan 0.000 0.434 206 Y N 0.761 121.067 120.300 0.011 0.000 2.504 206 Y HA 0.385 5.109 4.550 0.289 0.000 0.339 206 Y C 1.340 177.274 175.900 0.058 0.000 0.974 206 Y CA -0.412 57.681 58.100 -0.013 0.000 1.232 206 Y CB 0.677 39.074 38.460 -0.105 0.000 1.108 206 Y HN 0.046 nan 8.280 nan 0.000 0.509 207 Q N 4.136 123.718 119.800 -0.364 0.000 2.435 207 Q HA -0.020 4.494 4.340 0.290 0.000 0.207 207 Q C 0.453 176.191 176.000 -0.436 0.000 0.956 207 Q CA 0.588 56.236 55.803 -0.258 0.000 0.917 207 Q CB 0.310 28.924 28.738 -0.206 0.000 0.997 207 Q HN 0.704 nan 8.270 nan 0.000 0.497 208 M N 1.893 121.048 119.600 -0.742 0.000 3.347 208 M HA 0.183 4.837 4.480 0.290 0.000 0.260 208 M C -1.261 174.997 176.300 -0.070 0.000 1.362 208 M CA -0.674 54.394 55.300 -0.386 0.000 1.497 208 M CB 0.211 32.625 32.600 -0.310 0.000 1.080 208 M HN 0.038 nan 8.290 nan 0.000 0.592 209 Y N -0.422 119.891 120.300 0.022 0.000 2.618 209 Y HA 0.889 5.612 4.550 0.289 0.000 0.326 209 Y C -0.443 175.418 175.900 -0.064 0.000 1.168 209 Y CA -1.193 56.865 58.100 -0.071 0.000 1.269 209 Y CB 0.423 38.797 38.460 -0.143 0.000 1.388 209 Y HN 0.528 nan 8.280 nan 0.000 0.528 210 D N -2.454 118.002 120.400 0.094 0.000 3.344 210 D HA 0.178 4.993 4.640 0.290 0.000 0.308 210 D C 0.359 176.451 176.300 -0.345 0.000 1.356 210 D CA -0.626 53.143 54.000 -0.386 0.000 0.998 210 D CB 0.015 40.392 40.800 -0.706 0.000 1.370 210 D HN 0.343 nan 8.370 nan 0.000 0.610 211 Y N 0.498 120.558 120.300 -0.400 0.000 2.241 211 Y HA -0.119 4.610 4.550 0.298 0.000 0.286 211 Y C 2.627 178.401 175.900 -0.210 0.000 1.166 211 Y CA 1.634 59.422 58.100 -0.521 0.000 1.203 211 Y CB -1.071 36.941 38.460 -0.746 0.000 0.977 211 Y HN 0.407 nan 8.280 nan 0.000 0.529 212 S N -0.172 115.575 115.700 0.079 0.000 2.493 212 S HA -0.194 4.450 4.470 0.290 0.000 0.243 212 S C 1.922 176.596 174.600 0.124 0.000 0.991 212 S CA 1.101 59.385 58.200 0.140 0.000 0.957 212 S CB -0.804 62.504 63.200 0.181 0.000 0.756 212 S HN 0.413 nan 8.310 nan 0.000 0.521 213 L N 2.502 123.750 121.223 0.042 0.000 2.027 213 L HA -0.045 4.469 4.340 0.290 0.000 0.206 213 L C 1.640 178.557 176.870 0.077 0.000 1.074 213 L CA 2.024 56.851 54.840 -0.022 0.000 0.745 213 L CB -0.888 41.040 42.059 -0.219 0.000 0.898 213 L HN 0.083 nan 8.230 nan 0.000 0.433 214 D N -0.738 119.725 120.400 0.105 0.000 2.178 214 D HA -0.170 4.644 4.640 0.290 0.000 0.201 214 D C 2.181 178.557 176.300 0.126 0.000 0.980 214 D CA 1.151 55.229 54.000 0.130 0.000 0.842 214 D CB -0.105 40.837 40.800 0.238 0.000 0.948 214 D HN 0.319 nan 8.370 nan 0.000 0.472 215 M N -0.489 119.207 119.600 0.159 0.000 2.175 215 M HA -0.117 4.537 4.480 0.290 0.000 0.264 215 M C 2.092 178.429 176.300 0.061 0.000 1.063 215 M CA 0.737 56.096 55.300 0.098 0.000 1.119 215 M CB -1.171 31.496 32.600 0.112 0.000 1.377 215 M HN 0.318 nan 8.290 nan 0.000 0.415 216 W N 1.303 122.589 121.300 -0.025 0.000 2.355 216 W HA -0.144 4.692 4.660 0.292 0.000 0.309 216 W C 1.927 178.456 176.519 0.017 0.000 1.206 216 W CA 1.775 59.102 57.345 -0.030 0.000 1.284 216 W CB -0.514 28.921 29.460 -0.041 0.000 1.145 216 W HN 0.213 nan 8.180 nan 0.000 0.502 217 S N 1.453 117.312 115.700 0.265 0.000 2.399 217 S HA -0.224 4.420 4.470 0.290 0.000 0.231 217 S C 1.717 176.373 174.600 0.093 0.000 1.022 217 S CA 1.460 59.820 58.200 0.267 0.000 0.983 217 S CB -0.777 62.558 63.200 0.226 0.000 0.803 217 S HN 0.254 nan 8.310 nan 0.000 0.480 218 L N 2.142 123.352 121.223 -0.021 0.000 2.093 218 L HA 0.094 4.608 4.340 0.290 0.000 0.208 218 L C 2.215 178.976 176.870 -0.181 0.000 1.085 218 L CA 1.742 56.532 54.840 -0.083 0.000 0.755 218 L CB -1.197 40.817 42.059 -0.074 0.000 0.904 218 L HN 0.300 nan 8.230 nan 0.000 0.435 219 G N -1.596 107.021 108.800 -0.305 0.000 2.422 219 G HA2 -0.227 3.907 3.960 0.290 0.000 0.218 219 G HA3 -0.227 3.907 3.960 0.290 0.000 0.218 219 G C 1.562 176.171 174.900 -0.484 0.000 1.140 219 G CA 0.871 45.673 45.100 -0.497 0.000 0.775 219 G HN 0.512 nan 8.290 nan 0.000 0.545 220 C N 0.366 119.453 119.300 -0.355 0.000 2.446 220 C HA 0.073 4.708 4.460 0.290 0.000 0.277 220 C C 2.970 177.896 174.990 -0.107 0.000 1.275 220 C CA 0.892 59.775 59.018 -0.225 0.000 1.727 220 C CB -0.764 26.960 27.740 -0.026 0.000 2.010 220 C HN 0.458 nan 8.230 nan 0.000 0.486 221 M N -0.194 119.439 119.600 0.055 0.000 2.132 221 M HA -0.141 4.513 4.480 0.290 0.000 0.263 221 M C 2.181 178.405 176.300 -0.125 0.000 1.065 221 M CA 1.490 56.843 55.300 0.088 0.000 1.122 221 M CB -0.495 32.150 32.600 0.076 0.000 1.365 221 M HN 0.348 nan 8.290 nan 0.000 0.411 222 L N 0.704 121.789 121.223 -0.230 0.000 2.017 222 L HA -0.089 4.425 4.340 0.290 0.000 0.208 222 L C 2.564 179.125 176.870 -0.514 0.000 1.073 222 L CA 2.120 56.761 54.840 -0.331 0.000 0.745 222 L CB -0.836 41.000 42.059 -0.372 0.000 0.894 222 L HN 0.207 nan 8.230 nan 0.000 0.432 223 A N -0.810 121.630 122.820 -0.634 0.000 1.948 223 A HA -0.264 4.230 4.320 0.290 0.000 0.220 223 A C 2.472 179.702 177.584 -0.589 0.000 1.177 223 A CA 2.372 53.892 52.037 -0.862 0.000 0.636 223 A CB -1.164 17.059 19.000 -1.294 0.000 0.815 223 A HN 0.690 nan 8.150 nan 0.000 0.449 224 S N -1.052 114.420 115.700 -0.379 0.000 2.406 224 S HA -0.059 4.585 4.470 0.290 0.000 0.228 224 S C 1.972 176.358 174.600 -0.357 0.000 1.020 224 S CA 1.458 59.524 58.200 -0.223 0.000 0.965 224 S CB -0.461 62.677 63.200 -0.104 0.000 0.798 224 S HN 0.480 nan 8.310 nan 0.000 0.488 225 M N 1.662 120.979 119.600 -0.471 0.000 2.123 225 M HA 0.135 4.789 4.480 0.290 0.000 0.263 225 M C 2.353 178.414 176.300 -0.399 0.000 1.069 225 M CA 1.640 56.637 55.300 -0.506 0.000 1.133 225 M CB -0.589 31.767 32.600 -0.408 0.000 1.356 225 M HN 0.521 nan 8.290 nan 0.000 0.415 226 I N -3.190 117.082 120.570 -0.498 0.000 2.500 226 I HA -0.111 4.233 4.170 0.290 0.000 0.252 226 I C 1.325 177.109 176.117 -0.556 0.000 1.142 226 I CA 1.314 62.268 61.300 -0.577 0.000 1.451 226 I CB -0.389 37.144 38.000 -0.777 0.000 1.093 226 I HN 0.050 nan 8.210 nan 0.000 0.430 227 F N 1.323 121.107 119.950 -0.277 0.000 2.776 227 F HA 0.340 5.044 4.527 0.295 0.000 0.300 227 F C 0.652 176.388 175.800 -0.107 0.000 1.116 227 F CA -0.452 57.433 58.000 -0.191 0.000 1.375 227 F CB -0.220 38.701 39.000 -0.131 0.000 1.109 227 F HN -0.020 nan 8.300 nan 0.000 0.585 228 R N 1.226 121.721 120.500 -0.008 0.000 3.336 228 R HA -0.230 4.284 4.340 0.290 0.000 0.260 228 R C -0.237 176.113 176.300 0.083 0.000 1.032 228 R CA 0.233 56.338 56.100 0.007 0.000 0.693 228 R CB -2.112 28.226 30.300 0.063 0.000 1.134 228 R HN 0.394 nan 8.270 nan 0.000 0.433 229 K N 1.287 121.732 120.400 0.075 0.000 2.616 229 K HA 0.201 4.695 4.320 0.290 0.000 0.241 229 K C -0.529 176.075 176.600 0.006 0.000 0.961 229 K CA -0.472 55.859 56.287 0.074 0.000 0.942 229 K CB 0.891 33.481 32.500 0.149 0.000 1.153 229 K HN 0.263 nan 8.250 nan 0.000 0.452 230 E N 5.191 125.377 120.200 -0.023 0.000 2.155 230 E HA 0.459 4.983 4.350 0.290 0.000 0.264 230 E C -2.361 174.104 176.600 -0.224 0.000 0.886 230 E CA -1.847 54.536 56.400 -0.027 0.000 0.752 230 E CB 1.287 31.081 29.700 0.157 0.000 1.133 230 E HN 0.264 nan 8.360 nan 0.000 0.414 231 P HA 0.123 nan 4.420 nan 0.000 0.281 231 P C -0.289 176.816 177.300 -0.326 0.000 1.264 231 P CA -0.688 62.186 63.100 -0.377 0.000 0.824 231 P CB 0.959 32.202 31.700 -0.763 0.000 1.092 232 F N 0.492 120.183 119.950 -0.431 0.000 2.128 232 F HA 0.092 4.797 4.527 0.296 0.000 0.295 232 F C 0.596 176.055 175.800 -0.569 0.000 1.100 232 F CA 0.868 58.533 58.000 -0.558 0.000 1.260 232 F CB -0.177 38.365 39.000 -0.763 0.000 1.009 232 F HN 0.020 nan 8.300 nan 0.000 0.476 233 F N 0.649 120.465 119.950 -0.223 0.000 2.293 233 F HA 0.234 4.934 4.527 0.288 0.000 0.370 233 F C 0.000 175.727 175.800 -0.123 0.000 1.090 233 F CA -0.784 57.098 58.000 -0.196 0.000 1.133 233 F CB -0.282 38.712 39.000 -0.009 0.000 1.360 233 F HN -0.057 nan 8.300 nan 0.000 0.489 234 H N 2.472 121.461 119.070 -0.134 0.000 2.788 234 H HA 0.439 5.170 4.556 0.291 0.000 0.254 234 H C 0.490 175.784 175.328 -0.056 0.000 1.541 234 H CA -0.546 55.375 56.048 -0.211 0.000 1.295 234 H CB 0.210 29.815 29.762 -0.262 0.000 1.592 234 H HN 0.805 nan 8.280 nan 0.000 0.545 235 G N 1.481 110.444 108.800 0.273 0.000 2.400 235 G HA2 0.043 4.177 3.960 0.290 0.000 0.301 235 G HA3 0.043 4.177 3.960 0.290 0.000 0.301 235 G C 0.036 174.981 174.900 0.075 0.000 1.154 235 G CA -0.487 44.644 45.100 0.051 0.000 0.852 235 G HN 0.784 nan 8.290 nan 0.000 0.511 236 H N -0.331 118.788 119.070 0.081 0.000 2.512 236 H HA 0.146 4.876 4.556 0.291 0.000 0.279 236 H C 0.148 175.514 175.328 0.063 0.000 0.999 236 H CA 0.844 56.922 56.048 0.051 0.000 1.283 236 H CB 0.465 30.240 29.762 0.021 0.000 1.421 236 H HN 0.738 nan 8.280 nan 0.000 0.554 237 D N -2.493 117.999 120.400 0.153 0.000 2.692 237 D HA 0.036 4.850 4.640 0.290 0.000 0.290 237 D C -0.105 176.191 176.300 -0.008 0.000 1.281 237 D CA -0.783 53.264 54.000 0.077 0.000 0.804 237 D CB 0.252 41.132 40.800 0.132 0.000 1.331 237 D HN -0.290 nan 8.370 nan 0.000 0.432 238 N N -0.949 117.656 118.700 -0.158 0.000 2.205 238 N HA -0.108 4.806 4.740 0.290 0.000 0.186 238 N C 1.021 176.346 175.510 -0.309 0.000 1.015 238 N CA 1.281 54.155 53.050 -0.293 0.000 0.862 238 N CB -0.457 37.754 38.487 -0.462 0.000 0.986 238 N HN 0.415 nan 8.380 nan 0.000 0.429 239 Y N 0.161 120.446 120.300 -0.026 0.000 2.243 239 Y HA -0.027 4.698 4.550 0.291 0.000 0.293 239 Y C 2.163 178.135 175.900 0.120 0.000 1.124 239 Y CA 0.832 58.846 58.100 -0.142 0.000 1.159 239 Y CB -0.583 37.601 38.460 -0.460 0.000 1.008 239 Y HN 0.049 nan 8.280 nan 0.000 0.527 240 D N -0.409 120.108 120.400 0.194 0.000 2.264 240 D HA -0.166 4.648 4.640 0.290 0.000 0.208 240 D C 2.059 178.412 176.300 0.090 0.000 0.966 240 D CA 0.656 54.743 54.000 0.145 0.000 0.864 240 D CB 0.055 40.915 40.800 0.100 0.000 0.933 240 D HN 0.140 nan 8.370 nan 0.000 0.499 241 Q N -0.127 119.721 119.800 0.081 0.000 2.084 241 Q HA -0.103 4.411 4.340 0.290 0.000 0.202 241 Q C 1.904 177.916 176.000 0.020 0.000 0.978 241 Q CA 1.063 56.899 55.803 0.055 0.000 0.844 241 Q CB -0.550 28.209 28.738 0.036 0.000 0.898 241 Q HN 0.397 nan 8.270 nan 0.000 0.426 242 L N -0.718 120.557 121.223 0.085 0.000 2.093 242 L HA -0.068 4.447 4.340 0.290 0.000 0.208 242 L C 2.031 178.897 176.870 -0.006 0.000 1.085 242 L CA 1.351 56.195 54.840 0.006 0.000 0.755 242 L CB -0.558 41.493 42.059 -0.013 0.000 0.904 242 L HN 0.142 nan 8.230 nan 0.000 0.435 243 V N -0.309 119.664 119.914 0.097 0.000 2.427 243 V HA -0.200 4.094 4.120 0.290 0.000 0.248 243 V C 2.780 178.841 176.094 -0.056 0.000 1.051 243 V CA 1.332 63.663 62.300 0.051 0.000 1.048 243 V CB -0.763 31.135 31.823 0.125 0.000 0.666 243 V HN 0.405 nan 8.190 nan 0.000 0.456 244 R N -0.037 120.438 120.500 -0.041 0.000 2.073 244 R HA -0.042 4.472 4.340 0.290 0.000 0.234 244 R C 2.179 178.441 176.300 -0.063 0.000 1.134 244 R CA 1.593 57.665 56.100 -0.047 0.000 0.952 244 R CB -0.674 29.631 30.300 0.008 0.000 0.850 244 R HN 0.464 nan 8.270 nan 0.000 0.433 245 I N 0.454 120.901 120.570 -0.205 0.000 2.315 245 I HA -0.203 4.141 4.170 0.290 0.000 0.248 245 I C 2.378 178.429 176.117 -0.109 0.000 1.117 245 I CA 1.160 62.211 61.300 -0.414 0.000 1.404 245 I CB -0.393 37.279 38.000 -0.547 0.000 1.071 245 I HN 0.077 nan 8.210 nan 0.000 0.419 246 A N 0.682 123.480 122.820 -0.037 0.000 2.014 246 A HA -0.150 4.344 4.320 0.290 0.000 0.218 246 A C 2.202 179.759 177.584 -0.045 0.000 1.163 246 A CA 1.166 53.234 52.037 0.051 0.000 0.652 246 A CB -0.333 18.686 19.000 0.031 0.000 0.808 246 A HN 0.316 nan 8.150 nan 0.000 0.449 247 K N -0.592 119.683 120.400 -0.208 0.000 2.439 247 K HA 0.052 4.546 4.320 0.290 0.000 0.197 247 K C 1.356 177.957 176.600 0.001 0.000 1.041 247 K CA 0.957 57.077 56.287 -0.277 0.000 0.970 247 K CB 0.068 32.387 32.500 -0.301 0.000 0.773 247 K HN 0.376 nan 8.250 nan 0.000 0.479 248 V N 0.386 120.347 119.914 0.079 0.000 2.599 248 V HA -0.040 4.254 4.120 0.290 0.000 0.237 248 V C 1.782 177.918 176.094 0.070 0.000 1.081 248 V CA 0.672 63.081 62.300 0.181 0.000 1.107 248 V CB -0.078 31.949 31.823 0.341 0.000 0.808 248 V HN 0.171 nan 8.190 nan 0.000 0.486 249 L N 0.467 121.722 121.223 0.053 0.000 2.418 249 L HA 0.379 4.893 4.340 0.290 0.000 0.218 249 L C 1.105 178.066 176.870 0.151 0.000 1.125 249 L CA 0.915 55.758 54.840 0.005 0.000 0.835 249 L CB -0.627 41.296 42.059 -0.226 0.000 0.953 249 L HN 0.605 nan 8.230 nan 0.000 0.454 250 G N -0.061 108.845 108.800 0.176 0.000 2.690 250 G HA2 -0.241 3.893 3.960 0.290 0.000 0.686 250 G HA3 -0.241 3.893 3.960 0.290 0.000 0.686 250 G C 0.501 175.505 174.900 0.174 0.000 1.277 250 G CA -0.159 45.050 45.100 0.180 0.000 0.799 250 G HN 0.173 nan 8.290 nan 0.000 0.613 251 T N -2.010 112.613 114.554 0.115 0.000 3.054 251 T HA 0.147 4.671 4.350 0.290 0.000 0.259 251 T C 1.734 176.408 174.700 -0.042 0.000 1.092 251 T CA 1.625 63.703 62.100 -0.036 0.000 1.121 251 T CB 0.102 69.012 68.868 0.070 0.000 0.912 251 T HN 0.524 nan 8.240 nan 0.000 0.489 252 E N 2.133 122.388 120.200 0.091 0.000 2.038 252 E HA -0.140 4.384 4.350 0.290 0.000 0.195 252 E C 1.877 178.509 176.600 0.053 0.000 1.000 252 E CA 1.380 57.858 56.400 0.129 0.000 0.803 252 E CB -0.459 29.299 29.700 0.097 0.000 0.750 252 E HN 0.527 nan 8.360 nan 0.000 0.448 253 D N 0.435 120.852 120.400 0.030 0.000 2.264 253 D HA -0.111 4.703 4.640 0.290 0.000 0.208 253 D C 1.995 178.111 176.300 -0.306 0.000 0.966 253 D CA 0.268 54.285 54.000 0.027 0.000 0.864 253 D CB -0.147 40.813 40.800 0.267 0.000 0.933 253 D HN 0.070 nan 8.370 nan 0.000 0.499 254 L N -0.281 120.514 121.223 -0.714 0.000 2.027 254 L HA -0.151 4.363 4.340 0.290 0.000 0.206 254 L C 1.877 178.426 176.870 -0.534 0.000 1.074 254 L CA 1.585 55.766 54.840 -1.099 0.000 0.745 254 L CB -0.709 40.694 42.059 -1.093 0.000 0.898 254 L HN -0.045 nan 8.230 nan 0.000 0.433 255 Y N 0.159 120.340 120.300 -0.199 0.000 2.181 255 Y HA -0.204 4.521 4.550 0.291 0.000 0.288 255 Y C 2.449 178.305 175.900 -0.073 0.000 1.146 255 Y CA 1.404 59.435 58.100 -0.115 0.000 1.164 255 Y CB -0.872 37.539 38.460 -0.082 0.000 0.982 255 Y HN 0.264 nan 8.280 nan 0.000 0.515 256 D N -1.123 119.329 120.400 0.087 0.000 2.123 256 D HA -0.236 4.578 4.640 0.290 0.000 0.196 256 D C 1.977 178.328 176.300 0.085 0.000 0.992 256 D CA 1.449 55.491 54.000 0.071 0.000 0.833 256 D CB -0.747 40.096 40.800 0.072 0.000 0.954 256 D HN 0.349 nan 8.370 nan 0.000 0.455 257 Y N 1.873 122.137 120.300 -0.060 0.000 2.114 257 Y HA -0.171 4.554 4.550 0.292 0.000 0.284 257 Y C 2.208 178.142 175.900 0.057 0.000 1.143 257 Y CA 1.464 59.569 58.100 0.008 0.000 1.135 257 Y CB -0.675 37.749 38.460 -0.059 0.000 0.980 257 Y HN 0.070 nan 8.280 nan 0.000 0.499 258 I N -2.027 118.433 120.570 -0.184 0.000 2.394 258 I HA -0.175 4.169 4.170 0.290 0.000 0.251 258 I C 1.669 177.722 176.117 -0.107 0.000 1.136 258 I CA 1.916 63.070 61.300 -0.243 0.000 1.425 258 I CB -0.571 37.346 38.000 -0.138 0.000 1.079 258 I HN 0.028 nan 8.210 nan 0.000 0.425 259 D N 1.832 122.207 120.400 -0.041 0.000 2.084 259 D HA -0.193 4.621 4.640 0.290 0.000 0.196 259 D C 2.117 178.363 176.300 -0.090 0.000 0.985 259 D CA 1.546 55.526 54.000 -0.033 0.000 0.826 259 D CB -0.309 40.489 40.800 -0.004 0.000 0.978 259 D HN 0.418 nan 8.370 nan 0.000 0.456 260 K N -0.274 120.044 120.400 -0.137 0.000 2.089 260 K HA -0.209 4.285 4.320 0.290 0.000 0.210 260 K C 1.406 177.730 176.600 -0.458 0.000 1.048 260 K CA 1.325 57.437 56.287 -0.293 0.000 0.926 260 K CB -0.184 32.101 32.500 -0.359 0.000 0.714 260 K HN 0.223 nan 8.250 nan 0.000 0.448 261 Y N 0.660 120.843 120.300 -0.196 0.000 2.466 261 Y HA 0.168 4.891 4.550 0.289 0.000 0.272 261 Y C 0.115 175.958 175.900 -0.094 0.000 1.169 261 Y CA -0.129 57.855 58.100 -0.192 0.000 1.285 261 Y CB 0.262 38.444 38.460 -0.464 0.000 1.078 261 Y HN 0.138 nan 8.280 nan 0.000 0.523 262 N N 0.980 119.674 118.700 -0.009 0.000 2.740 262 N HA -0.211 4.703 4.740 0.290 0.000 0.248 262 N C -0.721 174.815 175.510 0.045 0.000 1.062 262 N CA 0.775 53.834 53.050 0.015 0.000 0.704 262 N CB -1.409 37.092 38.487 0.024 0.000 0.968 262 N HN 0.358 nan 8.380 nan 0.000 0.547 263 I N 0.266 120.847 120.570 0.020 0.000 2.488 263 I HA 0.236 4.581 4.170 0.290 0.000 0.299 263 I C 0.586 176.717 176.117 0.023 0.000 0.984 263 I CA -0.451 60.867 61.300 0.030 0.000 1.250 263 I CB 1.523 39.502 38.000 -0.034 0.000 1.389 263 I HN -0.089 nan 8.210 nan 0.000 0.488 264 E N 4.536 124.764 120.200 0.047 0.000 2.185 264 E HA 0.425 4.949 4.350 0.290 0.000 0.261 264 E C -1.087 175.560 176.600 0.078 0.000 0.879 264 E CA -0.721 55.713 56.400 0.056 0.000 0.756 264 E CB 1.226 30.958 29.700 0.054 0.000 1.152 264 E HN 0.252 nan 8.360 nan 0.000 0.416 265 L N 3.165 124.440 121.223 0.086 0.000 2.499 265 L HA 0.096 4.610 4.340 0.290 0.000 0.281 265 L C 0.289 177.270 176.870 0.184 0.000 1.234 265 L CA 0.399 55.323 54.840 0.140 0.000 0.839 265 L CB 0.156 42.283 42.059 0.114 0.000 1.104 265 L HN 0.589 nan 8.230 nan 0.000 0.500 266 D N 2.004 122.561 120.400 0.261 0.000 2.304 266 D HA 0.206 5.020 4.640 0.290 0.000 0.247 266 D C -1.969 174.425 176.300 0.156 0.000 1.089 266 D CA -1.362 52.741 54.000 0.172 0.000 0.910 266 D CB 0.737 41.624 40.800 0.145 0.000 1.199 266 D HN 0.269 nan 8.370 nan 0.000 0.426 267 P HA -0.315 nan 4.420 nan 0.000 0.220 267 P C 1.337 178.665 177.300 0.046 0.000 1.155 267 P CA 1.981 65.116 63.100 0.058 0.000 0.880 267 P CB -0.165 31.548 31.700 0.021 0.000 0.790 268 R N -0.760 119.724 120.500 -0.026 0.000 2.120 268 R HA -0.102 4.412 4.340 0.290 0.000 0.234 268 R C 1.893 178.184 176.300 -0.014 0.000 1.123 268 R CA 1.483 57.522 56.100 -0.101 0.000 0.975 268 R CB -1.633 28.484 30.300 -0.306 0.000 0.866 268 R HN 0.215 nan 8.270 nan 0.000 0.446 269 F N 1.309 121.270 119.950 0.019 0.000 2.802 269 F HA 0.057 4.758 4.527 0.291 0.000 0.302 269 F C 1.053 176.894 175.800 0.069 0.000 1.211 269 F CA 0.226 58.265 58.000 0.065 0.000 1.431 269 F CB 0.012 39.066 39.000 0.090 0.000 1.114 269 F HN 0.248 nan 8.300 nan 0.000 0.567 270 N N -0.432 118.410 118.700 0.236 0.000 2.451 270 N HA 0.071 4.985 4.740 0.290 0.000 0.271 270 N C -0.789 174.788 175.510 0.113 0.000 1.410 270 N CA 0.091 53.244 53.050 0.172 0.000 0.884 270 N CB 0.231 38.801 38.487 0.138 0.000 1.332 270 N HN 0.098 nan 8.380 nan 0.000 0.498 271 D N 0.039 120.503 120.400 0.106 0.000 2.755 271 D HA 0.160 4.974 4.640 0.290 0.000 0.293 271 D C 0.580 176.927 176.300 0.077 0.000 1.642 271 D CA 0.006 54.047 54.000 0.069 0.000 0.825 271 D CB 0.633 41.455 40.800 0.037 0.000 1.303 271 D HN 0.423 nan 8.370 nan 0.000 0.434 272 I N -4.354 116.289 120.570 0.121 0.000 5.157 272 I HA 0.234 4.578 4.170 0.290 0.000 0.350 272 I C 0.944 177.179 176.117 0.196 0.000 1.233 272 I CA -0.346 61.036 61.300 0.138 0.000 1.476 272 I CB 0.342 38.416 38.000 0.123 0.000 1.619 272 I HN -0.071 nan 8.210 nan 0.000 0.557 273 L N 2.163 123.521 121.223 0.225 0.000 1.988 273 L HA 0.230 4.745 4.340 0.290 0.000 0.207 273 L C 1.541 178.558 176.870 0.244 0.000 1.071 273 L CA 2.363 57.345 54.840 0.236 0.000 0.744 273 L CB -0.633 41.539 42.059 0.188 0.000 0.893 273 L HN 0.707 nan 8.230 nan 0.000 0.433 274 G N -0.187 108.694 108.800 0.136 0.000 2.584 274 G HA2 -0.279 3.855 3.960 0.290 0.000 0.229 274 G HA3 -0.279 3.855 3.960 0.290 0.000 0.229 274 G C -0.387 174.445 174.900 -0.113 0.000 1.320 274 G CA -0.246 44.849 45.100 -0.008 0.000 0.891 274 G HN 0.408 nan 8.290 nan 0.000 0.573 275 R N 0.526 120.804 120.500 -0.370 0.000 2.435 275 R HA 0.541 5.055 4.340 0.290 0.000 0.308 275 R C -1.014 174.986 176.300 -0.501 0.000 0.975 275 R CA -0.771 55.168 56.100 -0.270 0.000 0.867 275 R CB 1.462 31.691 30.300 -0.120 0.000 1.171 275 R HN 0.609 nan 8.270 nan 0.000 0.470 276 H N 0.813 119.916 119.070 0.055 0.000 2.609 276 H HA 0.222 4.952 4.556 0.290 0.000 0.344 276 H C -0.127 175.224 175.328 0.040 0.000 1.040 276 H CA -0.707 55.367 56.048 0.043 0.000 1.216 276 H CB 2.112 31.902 29.762 0.047 0.000 1.529 276 H HN 0.648 nan 8.280 nan 0.000 0.519 277 S N 2.809 118.581 115.700 0.121 0.000 2.617 277 S HA 0.241 4.886 4.470 0.290 0.000 0.269 277 S C 0.521 175.159 174.600 0.064 0.000 1.292 277 S CA -0.992 57.250 58.200 0.070 0.000 1.010 277 S CB 1.846 65.066 63.200 0.032 0.000 0.944 277 S HN 0.657 nan 8.310 nan 0.000 0.536 278 R N 1.150 121.668 120.500 0.031 0.000 2.491 278 R HA 0.200 4.714 4.340 0.290 0.000 0.283 278 R C -0.512 175.743 176.300 -0.074 0.000 1.072 278 R CA -0.051 56.038 56.100 -0.018 0.000 1.048 278 R CB 0.333 30.608 30.300 -0.043 0.000 0.983 278 R HN 0.652 nan 8.270 nan 0.000 0.450 279 K N 4.004 124.335 120.400 -0.114 0.000 2.123 279 K HA 0.280 4.774 4.320 0.290 0.000 0.259 279 K C -0.335 176.089 176.600 -0.293 0.000 0.960 279 K CA -0.817 55.370 56.287 -0.167 0.000 0.872 279 K CB 1.701 34.107 32.500 -0.157 0.000 1.079 279 K HN 0.536 nan 8.250 nan 0.000 0.440 280 R N 1.133 121.478 120.500 -0.257 0.000 2.438 280 R HA 0.043 4.557 4.340 0.290 0.000 0.287 280 R C 0.113 176.296 176.300 -0.196 0.000 1.077 280 R CA -0.107 55.843 56.100 -0.251 0.000 1.034 280 R CB 0.282 30.517 30.300 -0.108 0.000 0.993 280 R HN 0.637 nan 8.270 nan 0.000 0.459 281 W N 0.980 122.309 121.300 0.048 0.000 3.216 281 W HA 0.071 4.910 4.660 0.298 0.000 0.247 281 W C 1.100 177.615 176.519 -0.006 0.000 1.326 281 W CA -0.319 57.085 57.345 0.100 0.000 1.564 281 W CB -0.397 29.222 29.460 0.266 0.000 1.113 281 W HN 0.689 nan 8.180 nan 0.000 0.722 282 E N 0.783 121.064 120.200 0.135 0.000 2.435 282 E HA -0.095 4.429 4.350 0.290 0.000 0.195 282 E C 1.932 178.501 176.600 -0.051 0.000 1.029 282 E CA 0.311 56.760 56.400 0.082 0.000 0.865 282 E CB 0.183 29.920 29.700 0.062 0.000 0.833 282 E HN 0.011 nan 8.360 nan 0.000 0.510 283 R N -0.757 119.605 120.500 -0.229 0.000 2.235 283 R HA 0.007 4.521 4.340 0.290 0.000 0.213 283 R C 0.944 176.959 176.300 -0.475 0.000 1.059 283 R CA 0.885 56.752 56.100 -0.389 0.000 0.997 283 R CB -0.066 29.886 30.300 -0.580 0.000 0.884 283 R HN 0.191 nan 8.270 nan 0.000 0.462 284 F N -1.059 118.791 119.950 -0.167 0.000 2.727 284 F HA 0.192 4.893 4.527 0.290 0.000 0.302 284 F C 0.260 175.898 175.800 -0.270 0.000 1.097 284 F CA -0.495 57.306 58.000 -0.331 0.000 1.330 284 F CB 0.576 39.090 39.000 -0.809 0.000 1.084 284 F HN -0.301 nan 8.300 nan 0.000 0.578 285 V N 1.181 121.096 119.914 0.002 0.000 2.465 285 V HA 0.248 4.542 4.120 0.290 0.000 0.279 285 V C -0.114 175.997 176.094 0.029 0.000 1.045 285 V CA -0.494 61.830 62.300 0.041 0.000 0.938 285 V CB 0.554 32.447 31.823 0.117 0.000 0.986 285 V HN 0.320 nan 8.190 nan 0.000 0.467 286 H N 1.228 120.373 119.070 0.126 0.000 4.005 286 H HA 0.525 5.256 4.556 0.292 0.000 0.376 286 H C 0.994 176.379 175.328 0.095 0.000 1.632 286 H CA -0.077 56.024 56.048 0.089 0.000 1.103 286 H CB 0.372 30.181 29.762 0.078 0.000 1.413 286 H HN 0.183 nan 8.280 nan 0.000 0.736 287 S N -0.697 115.244 115.700 0.403 0.000 2.395 287 S HA -0.074 4.571 4.470 0.290 0.000 0.225 287 S C 1.522 176.304 174.600 0.303 0.000 1.027 287 S CA 0.962 59.316 58.200 0.256 0.000 0.965 287 S CB -0.106 63.183 63.200 0.148 0.000 0.812 287 S HN 0.565 nan 8.310 nan 0.000 0.482 288 E N 1.706 122.209 120.200 0.506 0.000 2.371 288 E HA -0.033 4.491 4.350 0.290 0.000 0.194 288 E C 0.854 177.685 176.600 0.386 0.000 1.012 288 E CA 0.564 57.198 56.400 0.389 0.000 0.860 288 E CB -0.001 29.895 29.700 0.326 0.000 0.811 288 E HN 0.634 nan 8.360 nan 0.000 0.502 289 N N -1.061 117.744 118.700 0.175 0.000 2.181 289 N HA -0.075 4.839 4.740 0.290 0.000 0.207 289 N C 1.439 176.911 175.510 -0.063 0.000 1.182 289 N CA 0.013 53.046 53.050 -0.028 0.000 0.893 289 N CB -0.274 38.095 38.487 -0.197 0.000 1.032 289 N HN -0.041 nan 8.380 nan 0.000 0.513 290 Q N 1.276 121.126 119.800 0.083 0.000 2.082 290 Q HA -0.333 4.181 4.340 0.290 0.000 0.211 290 Q C 1.373 177.414 176.000 0.067 0.000 1.002 290 Q CA 2.540 58.393 55.803 0.083 0.000 0.868 290 Q CB -0.510 28.306 28.738 0.130 0.000 0.931 290 Q HN 0.877 nan 8.270 nan 0.000 0.414 291 H N -1.534 117.537 119.070 0.002 0.000 2.543 291 H HA -0.031 4.701 4.556 0.292 0.000 0.286 291 H C 1.425 176.744 175.328 -0.016 0.000 1.037 291 H CA 0.979 57.027 56.048 -0.000 0.000 1.250 291 H CB -0.120 29.647 29.762 0.010 0.000 1.373 291 H HN 0.295 nan 8.280 nan 0.000 0.580 292 L N 0.529 121.496 121.223 -0.427 0.000 2.616 292 L HA 0.236 4.750 4.340 0.290 0.000 0.229 292 L C -0.113 176.614 176.870 -0.237 0.000 1.110 292 L CA -0.311 54.316 54.840 -0.356 0.000 0.884 292 L CB 0.823 42.605 42.059 -0.462 0.000 1.115 292 L HN 0.107 nan 8.230 nan 0.000 0.481 293 V N 0.304 120.111 119.914 -0.178 0.000 2.472 293 V HA 0.497 4.791 4.120 0.290 0.000 0.290 293 V C 0.071 176.130 176.094 -0.059 0.000 1.037 293 V CA -0.361 61.853 62.300 -0.142 0.000 0.908 293 V CB 1.627 33.403 31.823 -0.079 0.000 0.985 293 V HN 0.343 nan 8.190 nan 0.000 0.454 294 S N 3.870 119.540 115.700 -0.052 0.000 2.588 294 S HA 0.595 5.240 4.470 0.290 0.000 0.275 294 S C -2.470 172.125 174.600 -0.009 0.000 1.130 294 S CA -1.406 56.788 58.200 -0.010 0.000 0.855 294 S CB 2.191 65.394 63.200 0.005 0.000 1.116 294 S HN 0.339 nan 8.310 nan 0.000 0.472 295 P HA -0.180 nan 4.420 nan 0.000 0.216 295 P C 1.348 178.660 177.300 0.020 0.000 1.153 295 P CA 1.608 64.721 63.100 0.023 0.000 0.858 295 P CB -0.008 31.711 31.700 0.031 0.000 0.789 296 E N -0.377 119.847 120.200 0.040 0.000 2.150 296 E HA -0.117 4.407 4.350 0.290 0.000 0.193 296 E C 1.982 178.597 176.600 0.025 0.000 0.985 296 E CA 1.371 57.833 56.400 0.103 0.000 0.814 296 E CB -1.009 28.752 29.700 0.101 0.000 0.752 296 E HN 0.178 nan 8.360 nan 0.000 0.466 297 A N 2.152 124.937 122.820 -0.058 0.000 1.898 297 A HA -0.050 4.444 4.320 0.290 0.000 0.216 297 A C 2.394 179.691 177.584 -0.479 0.000 1.181 297 A CA 0.857 52.641 52.037 -0.421 0.000 0.620 297 A CB -0.639 18.219 19.000 -0.237 0.000 0.819 297 A HN 0.172 nan 8.150 nan 0.000 0.442 298 L N -0.782 120.256 121.223 -0.310 0.000 2.093 298 L HA -0.172 4.342 4.340 0.290 0.000 0.208 298 L C 2.350 179.040 176.870 -0.301 0.000 1.085 298 L CA 1.802 56.424 54.840 -0.362 0.000 0.755 298 L CB -0.557 41.427 42.059 -0.124 0.000 0.904 298 L HN 0.490 nan 8.230 nan 0.000 0.435 299 D N -0.158 120.172 120.400 -0.117 0.000 2.117 299 D HA -0.256 4.558 4.640 0.290 0.000 0.198 299 D C 2.016 178.254 176.300 -0.104 0.000 0.982 299 D CA 1.019 55.022 54.000 0.004 0.000 0.828 299 D CB 0.013 40.911 40.800 0.163 0.000 0.967 299 D HN 0.160 nan 8.370 nan 0.000 0.464 300 F N 0.666 120.289 119.950 -0.544 0.000 2.075 300 F HA -0.080 4.637 4.527 0.317 0.000 0.297 300 F C 1.933 177.346 175.800 -0.644 0.000 1.113 300 F CA 0.952 58.410 58.000 -0.903 0.000 1.218 300 F CB -0.858 37.338 39.000 -1.339 0.000 0.984 300 F HN 0.088 nan 8.300 nan 0.000 0.472 301 L N 0.885 121.602 121.223 -0.845 0.000 2.042 301 L HA -0.227 4.288 4.340 0.290 0.000 0.210 301 L C 1.975 178.388 176.870 -0.763 0.000 1.076 301 L CA 2.484 56.748 54.840 -0.960 0.000 0.749 301 L CB -1.355 40.043 42.059 -1.102 0.000 0.893 301 L HN 0.279 nan 8.230 nan 0.000 0.432 302 D N -0.748 119.338 120.400 -0.524 0.000 2.182 302 D HA -0.218 4.596 4.640 0.290 0.000 0.201 302 D C 1.949 178.227 176.300 -0.037 0.000 0.986 302 D CA 1.436 55.431 54.000 -0.008 0.000 0.847 302 D CB 0.036 40.956 40.800 0.201 0.000 0.942 302 D HN 0.389 nan 8.370 nan 0.000 0.467 303 K N -0.757 119.536 120.400 -0.179 0.000 2.400 303 K HA 0.122 4.616 4.320 0.290 0.000 0.194 303 K C 1.740 178.222 176.600 -0.196 0.000 1.033 303 K CA 0.128 56.340 56.287 -0.124 0.000 1.021 303 K CB 0.426 32.885 32.500 -0.069 0.000 0.808 303 K HN 0.245 nan 8.250 nan 0.000 0.505 304 L N 0.254 121.252 121.223 -0.374 0.000 2.221 304 L HA 0.067 4.581 4.340 0.290 0.000 0.202 304 L C 0.851 177.562 176.870 -0.265 0.000 1.074 304 L CA 0.373 54.989 54.840 -0.373 0.000 0.795 304 L CB 0.124 41.810 42.059 -0.623 0.000 0.960 304 L HN 0.072 nan 8.230 nan 0.000 0.458 305 L N 2.200 123.238 121.223 -0.308 0.000 2.466 305 L HA 0.233 4.747 4.340 0.290 0.000 0.248 305 L C -0.327 176.573 176.870 0.049 0.000 1.240 305 L CA 0.064 54.715 54.840 -0.316 0.000 1.180 305 L CB -0.428 41.445 42.059 -0.311 0.000 1.413 305 L HN 0.185 nan 8.230 nan 0.000 0.406 306 R N 0.059 120.672 120.500 0.188 0.000 2.599 306 R HA 0.278 4.792 4.340 0.290 0.000 0.295 306 R C -0.049 176.297 176.300 0.076 0.000 0.963 306 R CA -0.874 55.296 56.100 0.117 0.000 0.883 306 R CB 1.435 31.784 30.300 0.082 0.000 1.171 306 R HN 0.076 nan 8.270 nan 0.000 0.450 307 Y N 0.655 120.915 120.300 -0.067 0.000 2.081 307 Y HA -0.250 4.476 4.550 0.292 0.000 0.280 307 Y C 1.245 176.587 175.900 -0.931 0.000 1.163 307 Y CA 1.568 59.350 58.100 -0.531 0.000 1.135 307 Y CB -0.093 38.082 38.460 -0.475 0.000 0.970 307 Y HN 0.548 nan 8.280 nan 0.000 0.498 308 D N 0.474 120.681 120.400 -0.321 0.000 2.363 308 D HA -0.082 4.732 4.640 0.290 0.000 0.263 308 D C 1.264 177.536 176.300 -0.048 0.000 1.258 308 D CA 0.142 54.079 54.000 -0.106 0.000 0.907 308 D CB 0.100 40.983 40.800 0.139 0.000 1.107 308 D HN 0.489 nan 8.370 nan 0.000 0.495 309 H N 2.498 121.557 119.070 -0.017 0.000 2.521 309 H HA -0.073 4.656 4.556 0.289 0.000 0.286 309 H C 0.941 176.326 175.328 0.095 0.000 1.034 309 H CA 0.682 56.749 56.048 0.032 0.000 1.278 309 H CB 0.114 29.894 29.762 0.030 0.000 1.386 309 H HN 0.512 nan 8.280 nan 0.000 0.567 310 Q N 0.595 120.239 119.800 -0.261 0.000 2.389 310 Q HA 0.060 4.574 4.340 0.290 0.000 0.204 310 Q C 1.566 177.570 176.000 0.007 0.000 0.944 310 Q CA 0.709 56.453 55.803 -0.097 0.000 0.908 310 Q CB 0.513 29.192 28.738 -0.098 0.000 1.002 310 Q HN 0.364 nan 8.270 nan 0.000 0.493 311 S N -0.085 115.627 115.700 0.021 0.000 2.548 311 S HA 0.122 4.766 4.470 0.290 0.000 0.215 311 S C 0.234 174.865 174.600 0.052 0.000 0.976 311 S CA -0.057 58.169 58.200 0.044 0.000 0.908 311 S CB 0.219 63.451 63.200 0.053 0.000 0.781 311 S HN 0.218 nan 8.310 nan 0.000 0.519 312 R N 1.148 121.685 120.500 0.061 0.000 2.594 312 R HA 0.302 4.816 4.340 0.290 0.000 0.272 312 R C -0.131 176.202 176.300 0.056 0.000 1.074 312 R CA -0.215 55.918 56.100 0.056 0.000 1.105 312 R CB 0.356 30.707 30.300 0.086 0.000 1.008 312 R HN 0.240 nan 8.270 nan 0.000 0.472 313 L N 1.917 123.159 121.223 0.032 0.000 2.506 313 L HA 0.001 4.515 4.340 0.290 0.000 0.281 313 L C 1.047 177.972 176.870 0.091 0.000 1.228 313 L CA 0.287 55.167 54.840 0.068 0.000 0.850 313 L CB 0.356 42.461 42.059 0.077 0.000 1.110 313 L HN 0.790 nan 8.230 nan 0.000 0.496 314 T N -0.553 114.066 114.554 0.108 0.000 2.847 314 T HA 0.377 4.901 4.350 0.290 0.000 0.279 314 T C 1.097 175.880 174.700 0.139 0.000 0.984 314 T CA -0.264 61.911 62.100 0.126 0.000 0.988 314 T CB 1.513 70.434 68.868 0.089 0.000 1.040 314 T HN 0.632 nan 8.240 nan 0.000 0.528 315 A N 0.855 123.767 122.820 0.153 0.000 1.908 315 A HA -0.081 4.413 4.320 0.290 0.000 0.218 315 A C 2.537 180.164 177.584 0.072 0.000 1.181 315 A CA 0.922 53.012 52.037 0.088 0.000 0.627 315 A CB -0.630 18.371 19.000 0.001 0.000 0.818 315 A HN 0.719 nan 8.150 nan 0.000 0.445 316 R N -0.176 120.376 120.500 0.088 0.000 2.075 316 R HA -0.070 4.444 4.340 0.290 0.000 0.232 316 R C 1.964 178.328 176.300 0.108 0.000 1.126 316 R CA 1.517 57.662 56.100 0.076 0.000 0.963 316 R CB -0.713 29.634 30.300 0.079 0.000 0.858 316 R HN 0.750 nan 8.270 nan 0.000 0.435 317 E N 0.428 120.701 120.200 0.121 0.000 2.118 317 E HA -0.150 4.374 4.350 0.290 0.000 0.195 317 E C 1.935 178.677 176.600 0.237 0.000 0.992 317 E CA 1.239 57.731 56.400 0.153 0.000 0.804 317 E CB -0.119 29.663 29.700 0.137 0.000 0.741 317 E HN 0.297 nan 8.360 nan 0.000 0.458 318 A N 0.974 123.957 122.820 0.272 0.000 1.978 318 A HA -0.175 4.319 4.320 0.290 0.000 0.220 318 A C 2.078 179.910 177.584 0.414 0.000 1.170 318 A CA 1.350 53.663 52.037 0.460 0.000 0.636 318 A CB -0.417 18.864 19.000 0.469 0.000 0.810 318 A HN 0.162 nan 8.150 nan 0.000 0.448 319 M N -0.651 119.085 119.600 0.227 0.000 2.562 319 M HA -0.015 4.639 4.480 0.290 0.000 0.257 319 M C 1.042 177.538 176.300 0.328 0.000 1.099 319 M CA 0.646 56.061 55.300 0.191 0.000 1.099 319 M CB 0.076 32.663 32.600 -0.023 0.000 1.427 319 M HN 0.271 nan 8.290 nan 0.000 0.489 320 E N -0.861 119.504 120.200 0.275 0.000 2.474 320 E HA 0.044 4.568 4.350 0.290 0.000 0.194 320 E C 0.304 177.019 176.600 0.192 0.000 1.041 320 E CA 0.173 56.715 56.400 0.236 0.000 0.874 320 E CB -0.028 29.776 29.700 0.174 0.000 0.914 320 E HN 0.424 nan 8.360 nan 0.000 0.498 321 H N 1.664 120.791 119.070 0.095 0.000 2.732 321 H HA 0.028 4.740 4.556 0.260 0.000 0.351 321 H C -1.635 173.405 175.328 -0.480 0.000 1.090 321 H CA -1.414 54.563 56.048 -0.119 0.000 1.431 321 H CB 1.565 31.248 29.762 -0.132 0.000 1.447 321 H HN -0.228 nan 8.280 nan 0.000 0.582 322 P HA -0.220 nan 4.420 nan 0.000 0.217 322 P C 1.160 177.974 177.300 -0.810 0.000 1.148 322 P CA 1.231 63.380 63.100 -1.586 0.000 0.834 322 P CB -0.230 30.938 31.700 -0.887 0.000 0.783 323 Y N -0.705 119.321 120.300 -0.457 0.000 2.283 323 Y HA -0.214 4.497 4.550 0.267 0.000 0.285 323 Y C 1.356 176.785 175.900 -0.785 0.000 1.176 323 Y CA 1.529 59.242 58.100 -0.645 0.000 1.229 323 Y CB -0.834 36.996 38.460 -1.050 0.000 0.975 323 Y HN -0.089 nan 8.280 nan 0.000 0.537 324 F N -2.583 117.156 119.950 -0.352 0.000 2.664 324 F HA 0.128 4.805 4.527 0.250 0.000 0.303 324 F C 1.546 177.247 175.800 -0.165 0.000 1.092 324 F CA -0.532 57.264 58.000 -0.340 0.000 1.305 324 F CB -0.988 37.861 39.000 -0.251 0.000 1.054 324 F HN 0.064 nan 8.300 nan 0.000 0.565 325 Y N -0.137 120.110 120.300 -0.090 0.000 2.333 325 Y HA -0.234 4.465 4.550 0.250 0.000 0.290 325 Y C 2.203 178.055 175.900 -0.079 0.000 1.144 325 Y CA 1.058 59.113 58.100 -0.074 0.000 1.228 325 Y CB -0.421 37.999 38.460 -0.067 0.000 0.985 325 Y HN -0.005 nan 8.280 nan 0.000 0.542 326 T N -0.585 114.001 114.554 0.053 0.000 2.985 326 T HA -0.018 4.506 4.350 0.290 0.000 0.266 326 T C 0.757 175.521 174.700 0.106 0.000 1.076 326 T CA 0.210 62.340 62.100 0.050 0.000 1.135 326 T CB -0.374 68.499 68.868 0.007 0.000 0.890 326 T HN -0.147 nan 8.240 nan 0.000 0.480 327 V N 3.580 123.485 119.914 -0.016 0.000 2.529 327 V HA 0.088 4.382 4.120 0.290 0.000 0.292 327 V C 0.938 177.041 176.094 0.016 0.000 1.028 327 V CA -0.356 61.919 62.300 -0.041 0.000 1.074 327 V CB 0.450 32.137 31.823 -0.227 0.000 0.958 327 V HN 0.130 nan 8.190 nan 0.000 0.481 328 V N 4.719 124.717 119.914 0.140 0.000 3.851 328 V HA 0.385 4.679 4.120 0.290 0.000 0.268 328 V C 0.310 176.423 176.094 0.031 0.000 0.933 328 V CA -0.253 62.089 62.300 0.070 0.000 0.934 328 V CB 0.821 32.687 31.823 0.073 0.000 1.231 328 V HN 0.879 nan 8.190 nan 0.000 0.412 329 K N 0.000 120.419 120.400 0.032 0.000 2.780 329 K HA 0.000 4.494 4.320 0.290 0.000 0.191 329 K CA 0.000 56.306 56.287 0.032 0.000 0.838 329 K CB 0.000 32.505 32.500 0.008 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543