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 1qkz_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVKPGRSLKL ScAASGFTFS DYYMFWVRQT PEQRLEWVAT DATA SEQUENCE IDGGAYTYYP DSVKGRFTIS RDNAKNNLYL QLKSEDTGMY YcARDPLEYM DATA SEQUENCE DYWGQGTSVA VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VNVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.232 176.300 -0.114 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 2 V N 0.596 120.335 119.914 -0.292 0.000 2.617 2 V HA 0.216 4.336 4.120 -0.000 0.000 0.304 2 V C 0.541 176.479 176.094 -0.260 0.000 1.040 2 V CA 0.484 62.552 62.300 -0.386 0.000 1.149 2 V CB 0.231 31.348 31.823 -1.178 0.000 0.914 2 V HN 0.492 nan 8.190 nan 0.000 0.487 3 K N 4.911 125.290 120.400 -0.036 0.000 2.501 3 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 3 K C -1.718 174.929 176.600 0.077 0.000 0.934 3 K CA -0.747 55.544 56.287 0.007 0.000 0.797 3 K CB 2.154 34.656 32.500 0.004 0.000 1.270 3 K HN 0.525 nan 8.250 nan 0.000 0.431 4 L N 2.902 124.172 121.223 0.079 0.000 2.410 4 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 4 L C -0.979 175.935 176.870 0.075 0.000 0.983 4 L CA -1.179 53.708 54.840 0.080 0.000 0.822 4 L CB 2.252 44.369 42.059 0.096 0.000 1.285 4 L HN 0.213 nan 8.230 nan 0.000 0.409 5 V N 1.831 121.773 119.914 0.046 0.000 2.447 5 V HA 0.313 4.433 4.120 -0.000 0.000 0.292 5 V C -0.540 175.604 176.094 0.084 0.000 1.021 5 V CA -0.711 61.630 62.300 0.068 0.000 0.850 5 V CB 1.682 33.531 31.823 0.043 0.000 1.005 5 V HN 0.664 nan 8.190 nan 0.000 0.426 6 E N 2.698 122.983 120.200 0.142 0.000 2.313 6 E HA 0.756 5.105 4.350 -0.000 0.000 0.272 6 E C 0.083 176.782 176.600 0.165 0.000 1.038 6 E CA -0.161 56.367 56.400 0.213 0.000 0.863 6 E CB 1.533 31.422 29.700 0.314 0.000 1.060 6 E HN 0.862 nan 8.360 nan 0.000 0.402 7 S N -0.276 115.525 115.700 0.168 0.000 2.615 7 S HA 0.738 5.208 4.470 -0.000 0.000 0.269 7 S C 0.564 175.208 174.600 0.073 0.000 1.161 7 S CA -0.410 57.850 58.200 0.100 0.000 0.817 7 S CB 1.532 64.778 63.200 0.076 0.000 1.131 7 S HN 0.949 nan 8.310 nan 0.000 0.467 8 G N -0.252 108.565 108.800 0.030 0.000 2.238 8 G HA2 0.047 4.007 3.960 -0.000 0.000 0.217 8 G HA3 0.047 4.007 3.960 -0.000 0.000 0.217 8 G C 0.702 175.574 174.900 -0.048 0.000 0.996 8 G CA 0.101 45.194 45.100 -0.012 0.000 0.632 8 G HN 1.684 nan 8.290 nan 0.000 0.503 9 G N 0.324 109.102 108.800 -0.037 0.000 2.491 9 G HA2 0.647 4.607 3.960 -0.000 0.000 0.238 9 G HA3 0.647 4.607 3.960 -0.000 0.000 0.238 9 G C 0.539 175.418 174.900 -0.035 0.000 1.277 9 G CA 0.958 46.026 45.100 -0.054 0.000 0.851 9 G HN 1.589 nan 8.290 nan 0.000 0.573 10 G N -0.275 108.502 108.800 -0.039 0.000 2.489 10 G HA2 0.520 4.480 3.960 -0.000 0.000 0.305 10 G HA3 0.520 4.480 3.960 -0.000 0.000 0.305 10 G C -1.626 173.273 174.900 -0.001 0.000 1.311 10 G CA -0.776 44.313 45.100 -0.018 0.000 0.813 10 G HN 1.047 nan 8.290 nan 0.000 0.480 11 L N 0.329 121.563 121.223 0.019 0.000 2.312 11 L HA 0.833 5.173 4.340 -0.000 0.000 0.281 11 L C -0.547 176.354 176.870 0.050 0.000 1.070 11 L CA -0.464 54.414 54.840 0.063 0.000 0.805 11 L CB 1.509 43.630 42.059 0.103 0.000 1.174 11 L HN 0.416 nan 8.230 nan 0.000 0.434 12 V N 4.530 124.478 119.914 0.058 0.000 2.888 12 V HA 0.428 4.548 4.120 -0.000 0.000 0.309 12 V C -0.362 175.760 176.094 0.046 0.000 1.114 12 V CA -1.079 61.239 62.300 0.031 0.000 0.940 12 V CB 2.245 34.064 31.823 -0.007 0.000 1.021 12 V HN 0.727 nan 8.190 nan 0.000 0.426 13 K N 3.614 124.032 120.400 0.030 0.000 2.202 13 K HA 0.355 4.675 4.320 -0.000 0.000 0.264 13 K C -2.528 174.081 176.600 0.015 0.000 1.010 13 K CA -1.426 54.874 56.287 0.021 0.000 0.940 13 K CB 0.498 33.004 32.500 0.009 0.000 0.983 13 K HN 0.359 nan 8.250 nan 0.000 0.475 14 P HA -0.073 nan 4.420 nan 0.000 0.265 14 P C 0.584 177.887 177.300 0.006 0.000 1.193 14 P CA 0.728 63.835 63.100 0.012 0.000 0.765 14 P CB 0.471 32.174 31.700 0.005 0.000 0.823 15 G N 1.262 110.068 108.800 0.010 0.000 2.225 15 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 15 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 15 G C 0.667 175.566 174.900 -0.001 0.000 0.988 15 G CA -0.195 44.907 45.100 0.004 0.000 0.625 15 G HN 0.659 nan 8.290 nan 0.000 0.527 16 R N 1.033 121.531 120.500 -0.003 0.000 2.584 16 R HA 0.694 5.034 4.340 -0.000 0.000 0.253 16 R C 0.653 176.936 176.300 -0.028 0.000 1.251 16 R CA 0.664 56.755 56.100 -0.015 0.000 1.129 16 R CB 0.735 31.027 30.300 -0.013 0.000 1.239 16 R HN 0.801 nan 8.270 nan 0.000 0.595 17 S N -0.532 115.139 115.700 -0.049 0.000 2.607 17 S HA 0.694 5.164 4.470 -0.000 0.000 0.273 17 S C -0.973 173.562 174.600 -0.109 0.000 1.148 17 S CA -0.936 57.215 58.200 -0.082 0.000 0.833 17 S CB 1.865 65.021 63.200 -0.074 0.000 1.130 17 S HN 0.526 nan 8.310 nan 0.000 0.470 18 L N 0.293 121.417 121.223 -0.164 0.000 2.710 18 L HA 0.716 5.056 4.340 -0.000 0.000 0.260 18 L C -2.105 174.626 176.870 -0.232 0.000 0.993 18 L CA -0.701 54.031 54.840 -0.180 0.000 0.877 18 L CB 2.225 44.159 42.059 -0.208 0.000 1.461 18 L HN 0.994 nan 8.230 nan 0.000 0.413 19 K N 3.103 123.386 120.400 -0.196 0.000 2.292 19 K HA 0.713 5.033 4.320 -0.000 0.000 0.257 19 K C -1.866 174.624 176.600 -0.183 0.000 0.940 19 K CA -0.377 55.792 56.287 -0.197 0.000 0.811 19 K CB 1.507 33.925 32.500 -0.137 0.000 1.120 19 K HN 0.544 nan 8.250 nan 0.000 0.428 20 L N 2.484 123.550 121.223 -0.261 0.000 2.334 20 L HA 0.577 4.917 4.340 -0.000 0.000 0.272 20 L C -0.301 176.627 176.870 0.095 0.000 1.020 20 L CA -0.971 53.750 54.840 -0.198 0.000 0.812 20 L CB 2.108 43.838 42.059 -0.548 0.000 1.264 20 L HN 0.702 nan 8.230 nan 0.000 0.439 21 S N 0.051 115.901 115.700 0.250 0.000 2.638 21 S HA 0.586 5.056 4.470 -0.000 0.000 0.302 21 S C -1.178 173.624 174.600 0.336 0.000 1.096 21 S CA -0.626 57.773 58.200 0.331 0.000 0.953 21 S CB 2.220 65.586 63.200 0.277 0.000 1.107 21 S HN 0.734 nan 8.310 nan 0.000 0.503 22 c N 2.193 120.862 118.600 0.114 0.000 2.679 22 c HA 0.770 5.339 4.570 -0.000 0.000 0.354 22 c C -0.157 173.842 174.090 -0.152 0.000 1.067 22 c CA -0.485 55.854 56.329 0.016 0.000 1.317 22 c CB -0.978 41.450 42.510 -0.137 0.000 1.843 22 c HN 1.003 nan 8.230 nan 0.000 0.459 23 A N 4.544 127.295 122.820 -0.116 0.000 2.320 23 A HA 0.786 5.106 4.320 -0.000 0.000 0.287 23 A C 0.378 177.844 177.584 -0.195 0.000 1.181 23 A CA 0.345 52.266 52.037 -0.194 0.000 0.831 23 A CB 0.509 19.440 19.000 -0.114 0.000 1.102 23 A HN 2.001 nan 8.150 nan 0.000 0.513 24 A N 2.508 125.112 122.820 -0.360 0.000 2.324 24 A HA 0.843 5.163 4.320 -0.000 0.000 0.330 24 A C 0.188 177.569 177.584 -0.339 0.000 1.165 24 A CA 0.114 51.978 52.037 -0.287 0.000 0.813 24 A CB 0.861 19.593 19.000 -0.447 0.000 1.197 24 A HN 2.040 nan 8.150 nan 0.000 0.484 25 S N -0.025 115.564 115.700 -0.186 0.000 2.570 25 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 25 S C 0.286 174.858 174.600 -0.047 0.000 1.149 25 S CA 0.071 58.161 58.200 -0.185 0.000 0.837 25 S CB 1.159 64.296 63.200 -0.105 0.000 1.124 25 S HN 2.625 nan 8.310 nan 0.000 0.465 26 G N 0.354 109.123 108.800 -0.052 0.000 2.132 26 G HA2 0.010 3.970 3.960 -0.000 0.000 0.234 26 G HA3 0.010 3.970 3.960 -0.000 0.000 0.234 26 G C -0.280 174.734 174.900 0.189 0.000 0.989 26 G CA 0.464 45.595 45.100 0.053 0.000 0.676 26 G HN 2.054 nan 8.290 nan 0.000 0.522 27 F N -2.958 116.968 119.950 -0.040 0.000 2.770 27 F HA 0.678 5.205 4.527 -0.001 0.000 0.313 27 F C -0.230 175.632 175.800 0.105 0.000 1.154 27 F CA -1.030 56.972 58.000 0.004 0.000 0.923 27 F CB 0.387 39.310 39.000 -0.128 0.000 1.301 27 F HN 0.028 nan 8.300 nan 0.000 0.449 28 T N 3.316 118.055 114.554 0.309 0.000 2.848 28 T HA 0.096 4.446 4.350 -0.000 0.000 0.283 28 T C 0.703 175.586 174.700 0.304 0.000 0.919 28 T CA 0.006 62.232 62.100 0.209 0.000 1.071 28 T CB -0.391 68.602 68.868 0.209 0.000 0.912 28 T HN 0.584 nan 8.240 nan 0.000 0.570 29 F N 3.750 123.584 119.950 -0.193 0.000 2.120 29 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 29 F C 2.492 178.371 175.800 0.131 0.000 1.095 29 F CA 2.028 59.930 58.000 -0.165 0.000 1.249 29 F CB -0.495 38.300 39.000 -0.342 0.000 0.995 29 F HN 0.564 nan 8.300 nan 0.000 0.480 30 S N -1.100 114.621 115.700 0.037 0.000 2.500 30 S HA -0.158 4.311 4.470 -0.000 0.000 0.239 30 S C 1.414 175.974 174.600 -0.066 0.000 0.989 30 S CA 1.318 59.476 58.200 -0.070 0.000 0.951 30 S CB -0.584 62.625 63.200 0.014 0.000 0.759 30 S HN 0.437 nan 8.310 nan 0.000 0.523 31 D N -0.079 120.317 120.400 -0.006 0.000 2.339 31 D HA 0.213 4.853 4.640 -0.000 0.000 0.217 31 D C -0.750 175.368 176.300 -0.303 0.000 1.050 31 D CA 0.331 54.233 54.000 -0.163 0.000 0.856 31 D CB 0.108 40.741 40.800 -0.278 0.000 0.922 31 D HN 0.496 nan 8.370 nan 0.000 0.518 32 Y N -0.402 119.875 120.300 -0.038 0.000 2.409 32 Y HA 0.297 4.847 4.550 -0.000 0.000 0.343 32 Y C -0.000 175.851 175.900 -0.080 0.000 0.973 32 Y CA -1.260 56.828 58.100 -0.020 0.000 1.064 32 Y CB 0.742 39.210 38.460 0.013 0.000 1.207 32 Y HN -0.205 nan 8.280 nan 0.000 0.452 33 Y N 2.922 123.151 120.300 -0.119 0.000 2.480 33 Y HA 0.219 4.769 4.550 0.000 0.000 0.338 33 Y C 0.213 175.865 175.900 -0.413 0.000 1.220 33 Y CA -0.333 57.610 58.100 -0.261 0.000 1.430 33 Y CB 0.427 38.706 38.460 -0.302 0.000 1.311 33 Y HN 0.382 nan 8.280 nan 0.000 0.575 34 M N 3.132 122.493 119.600 -0.397 0.000 2.591 34 M HA 0.444 4.924 4.480 -0.000 0.000 0.306 34 M C -1.347 174.577 176.300 -0.626 0.000 1.190 34 M CA -0.975 54.054 55.300 -0.450 0.000 0.889 34 M CB 1.856 34.331 32.600 -0.208 0.000 1.728 34 M HN 0.428 nan 8.290 nan 0.000 0.458 35 F N -0.724 119.189 119.950 -0.062 0.000 2.631 35 F HA 0.639 5.165 4.527 -0.001 0.000 0.328 35 F C -1.075 174.616 175.800 -0.181 0.000 1.067 35 F CA -0.676 57.342 58.000 0.029 0.000 0.969 35 F CB 1.399 40.454 39.000 0.093 0.000 1.332 35 F HN 0.460 nan 8.300 nan 0.000 0.490 36 W N 0.958 122.483 121.300 0.375 0.000 2.532 36 W HA 0.757 5.420 4.660 0.005 0.000 0.321 36 W C -1.483 175.192 176.519 0.260 0.000 1.037 36 W CA -0.747 56.769 57.345 0.285 0.000 1.220 36 W CB 1.954 31.579 29.460 0.276 0.000 1.361 36 W HN 0.129 nan 8.180 nan 0.000 0.468 37 V N 4.584 124.778 119.914 0.466 0.000 2.709 37 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 37 V C -0.201 176.118 176.094 0.375 0.000 1.062 37 V CA -1.277 61.242 62.300 0.366 0.000 0.901 37 V CB 1.792 33.753 31.823 0.230 0.000 1.003 37 V HN 0.584 nan 8.190 nan 0.000 0.425 38 R N 3.273 123.872 120.500 0.165 0.000 2.832 38 R HA 0.812 5.151 4.340 -0.000 0.000 0.271 38 R C -0.967 175.377 176.300 0.073 0.000 0.996 38 R CA -0.920 55.115 56.100 -0.108 0.000 0.977 38 R CB 2.278 32.143 30.300 -0.726 0.000 1.168 38 R HN 0.645 nan 8.270 nan 0.000 0.482 39 Q N 1.657 121.482 119.800 0.042 0.000 2.310 39 Q HA 0.228 4.567 4.340 -0.000 0.000 0.270 39 Q C -0.896 175.129 176.000 0.042 0.000 1.025 39 Q CA -0.665 55.205 55.803 0.111 0.000 0.772 39 Q CB 2.070 30.947 28.738 0.232 0.000 1.253 39 Q HN 0.837 nan 8.270 nan 0.000 0.450 40 T N 0.928 115.512 114.554 0.051 0.000 2.813 40 T HA 0.248 4.598 4.350 -0.000 0.000 0.297 40 T C -1.831 172.909 174.700 0.067 0.000 1.036 40 T CA -1.230 60.902 62.100 0.054 0.000 1.044 40 T CB 0.512 69.415 68.868 0.059 0.000 0.993 40 T HN 0.431 nan 8.240 nan 0.000 0.535 41 P HA -0.118 nan 4.420 nan 0.000 0.217 41 P C 1.147 178.492 177.300 0.075 0.000 1.148 41 P CA 1.319 64.469 63.100 0.084 0.000 0.828 41 P CB -0.115 31.646 31.700 0.101 0.000 0.783 42 E N -0.305 119.935 120.200 0.067 0.000 2.494 42 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 42 E C 0.274 176.908 176.600 0.056 0.000 1.074 42 E CA 0.010 56.445 56.400 0.058 0.000 0.867 42 E CB -0.676 29.054 29.700 0.050 0.000 0.924 42 E HN 0.096 nan 8.360 nan 0.000 0.502 43 Q N -0.308 119.530 119.800 0.062 0.000 2.493 43 Q HA -0.139 4.200 4.340 -0.000 0.000 0.260 43 Q C -0.701 175.337 176.000 0.063 0.000 0.905 43 Q CA 0.599 56.440 55.803 0.064 0.000 1.140 43 Q CB -0.926 27.843 28.738 0.052 0.000 1.435 43 Q HN 0.245 nan 8.270 nan 0.000 0.581 44 R N 0.565 121.105 120.500 0.066 0.000 2.410 44 R HA 0.441 4.781 4.340 -0.000 0.000 0.288 44 R C 0.065 176.422 176.300 0.095 0.000 1.051 44 R CA -0.374 55.768 56.100 0.070 0.000 1.021 44 R CB 0.498 30.837 30.300 0.064 0.000 1.032 44 R HN 0.171 nan 8.270 nan 0.000 0.481 45 L N 1.571 122.861 121.223 0.111 0.000 2.307 45 L HA 0.366 4.706 4.340 -0.000 0.000 0.282 45 L C 0.491 177.463 176.870 0.171 0.000 1.051 45 L CA -0.133 54.807 54.840 0.168 0.000 0.804 45 L CB 1.009 43.184 42.059 0.193 0.000 1.197 45 L HN 0.515 nan 8.230 nan 0.000 0.431 46 E N 2.726 123.040 120.200 0.190 0.000 2.260 46 E HA 0.124 4.474 4.350 -0.000 0.000 0.266 46 E C -1.558 175.195 176.600 0.255 0.000 0.887 46 E CA -0.820 55.697 56.400 0.196 0.000 0.777 46 E CB 1.309 31.086 29.700 0.128 0.000 1.205 46 E HN 0.480 nan 8.360 nan 0.000 0.414 47 W N 6.192 127.559 121.300 0.112 0.000 2.251 47 W HA 0.193 4.855 4.660 0.003 0.000 0.327 47 W C 0.225 176.865 176.519 0.202 0.000 1.361 47 W CA 0.143 57.563 57.345 0.124 0.000 1.234 47 W CB 1.195 30.683 29.460 0.047 0.000 1.212 47 W HN 0.338 nan 8.180 nan 0.000 0.557 48 V N 4.050 123.710 119.914 -0.423 0.000 3.572 48 V HA 0.670 4.790 4.120 -0.000 0.000 0.260 48 V C 0.152 175.983 176.094 -0.439 0.000 1.324 48 V CA 0.603 62.709 62.300 -0.324 0.000 1.068 48 V CB -0.352 31.613 31.823 0.236 0.000 0.837 48 V HN 1.123 nan 8.190 nan 0.000 0.450 49 A N -0.534 122.012 122.820 -0.457 0.000 2.594 49 A HA 0.720 5.040 4.320 -0.000 0.000 0.296 49 A C -0.526 177.351 177.584 0.488 0.000 1.056 49 A CA 0.018 52.032 52.037 -0.040 0.000 0.693 49 A CB 1.305 20.485 19.000 0.300 0.000 1.278 49 A HN 0.258 nan 8.150 nan 0.000 0.408 50 T N 1.797 116.640 114.554 0.482 0.000 2.893 50 T HA 0.716 5.066 4.350 -0.000 0.000 0.293 50 T C -0.154 174.677 174.700 0.218 0.000 1.027 50 T CA -0.163 62.243 62.100 0.510 0.000 0.988 50 T CB 1.415 70.731 68.868 0.746 0.000 1.043 50 T HN 0.822 nan 8.240 nan 0.000 0.461 51 I N 0.761 121.357 120.570 0.044 0.000 3.850 51 I HA 0.376 4.546 4.170 -0.000 0.000 0.272 51 I C 0.276 176.163 176.117 -0.383 0.000 1.109 51 I CA -0.887 60.365 61.300 -0.079 0.000 1.282 51 I CB 1.859 39.831 38.000 -0.047 0.000 1.337 51 I HN 0.713 nan 8.210 nan 0.000 0.438 52 D N 0.260 120.306 120.400 -0.590 0.000 2.144 52 D HA -0.005 4.635 4.640 -0.000 0.000 0.207 52 D C 1.624 177.798 176.300 -0.211 0.000 0.970 52 D CA 1.399 55.249 54.000 -0.249 0.000 0.853 52 D CB -0.938 39.823 40.800 -0.065 0.000 1.007 52 D HN 0.604 nan 8.370 nan 0.000 0.469 53 G N -1.122 107.586 108.800 -0.154 0.000 2.712 53 G HA2 0.292 4.252 3.960 -0.000 0.000 0.212 53 G HA3 0.292 4.252 3.960 -0.000 0.000 0.212 53 G C 1.322 176.149 174.900 -0.122 0.000 1.142 53 G CA 0.562 45.597 45.100 -0.108 0.000 0.789 53 G HN 0.750 nan 8.290 nan 0.000 0.535 54 G N -0.635 108.067 108.800 -0.163 0.000 2.213 54 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.236 54 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.236 54 G C 1.445 176.239 174.900 -0.175 0.000 0.991 54 G CA 1.034 46.055 45.100 -0.132 0.000 0.629 54 G HN 1.152 nan 8.290 nan 0.000 0.517 55 A N -0.741 121.912 122.820 -0.280 0.000 1.969 55 A HA 0.400 4.720 4.320 -0.000 0.000 0.218 55 A C 0.885 178.105 177.584 -0.605 0.000 1.169 55 A CA 1.491 53.236 52.037 -0.487 0.000 0.635 55 A CB -0.215 18.350 19.000 -0.724 0.000 0.810 55 A HN 0.812 nan 8.150 nan 0.000 0.445 56 Y N 0.357 120.591 120.300 -0.109 0.000 2.331 56 Y HA 0.498 5.048 4.550 -0.000 0.000 0.338 56 Y C 0.503 176.244 175.900 -0.265 0.000 0.992 56 Y CA -0.560 57.443 58.100 -0.163 0.000 1.121 56 Y CB 1.402 39.858 38.460 -0.007 0.000 1.184 56 Y HN 0.139 nan 8.280 nan 0.000 0.469 57 T N -0.027 114.340 114.554 -0.312 0.000 2.876 57 T HA 0.763 5.113 4.350 -0.000 0.000 0.289 57 T C -1.396 172.894 174.700 -0.683 0.000 1.014 57 T CA -0.926 60.971 62.100 -0.339 0.000 0.986 57 T CB 1.167 69.965 68.868 -0.117 0.000 1.021 57 T HN 0.367 nan 8.240 nan 0.000 0.458 58 Y N 0.579 120.765 120.300 -0.190 0.000 2.492 58 Y HA 0.688 5.237 4.550 -0.000 0.000 0.346 58 Y C -1.054 174.697 175.900 -0.248 0.000 0.997 58 Y CA -1.198 56.915 58.100 0.022 0.000 1.025 58 Y CB 2.065 40.727 38.460 0.336 0.000 1.263 58 Y HN 0.748 nan 8.280 nan 0.000 0.454 59 Y N 2.001 122.519 120.300 0.363 0.000 2.544 59 Y HA 0.526 5.076 4.550 0.000 0.000 0.342 59 Y C -2.633 173.267 175.900 0.000 0.000 1.062 59 Y CA -2.581 55.486 58.100 -0.054 0.000 1.023 59 Y CB 2.041 40.468 38.460 -0.055 0.000 1.308 59 Y HN 0.330 nan 8.280 nan 0.000 0.457 60 P HA 0.114 nan 4.420 nan 0.000 0.276 60 P C -0.213 177.129 177.300 0.070 0.000 1.252 60 P CA -0.119 63.065 63.100 0.139 0.000 0.802 60 P CB 1.381 33.121 31.700 0.067 0.000 1.035 61 D N -0.114 120.338 120.400 0.087 0.000 2.221 61 D HA -0.139 4.500 4.640 -0.000 0.000 0.204 61 D C 1.926 178.204 176.300 -0.036 0.000 0.982 61 D CA 1.707 55.727 54.000 0.033 0.000 0.857 61 D CB -0.525 40.304 40.800 0.050 0.000 0.934 61 D HN 0.426 nan 8.370 nan 0.000 0.475 62 S N -0.771 114.898 115.700 -0.052 0.000 2.442 62 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 62 S C 1.847 176.304 174.600 -0.239 0.000 1.007 62 S CA 0.666 58.802 58.200 -0.106 0.000 0.965 62 S CB -0.002 63.154 63.200 -0.073 0.000 0.773 62 S HN 0.134 nan 8.310 nan 0.000 0.504 63 V N 0.245 119.965 119.914 -0.324 0.000 3.562 63 V HA 0.308 4.428 4.120 -0.000 0.000 0.270 63 V C 0.700 176.510 176.094 -0.473 0.000 1.418 63 V CA -0.352 61.571 62.300 -0.630 0.000 1.033 63 V CB 0.095 31.470 31.823 -0.746 0.000 0.820 63 V HN 0.332 nan 8.190 nan 0.000 0.441 64 K N 0.817 121.058 120.400 -0.265 0.000 2.530 64 K HA 0.214 4.534 4.320 -0.000 0.000 0.280 64 K C 1.299 177.758 176.600 -0.236 0.000 1.004 64 K CA 1.305 57.453 56.287 -0.232 0.000 1.071 64 K CB 0.127 32.593 32.500 -0.057 0.000 0.876 64 K HN 0.432 nan 8.250 nan 0.000 0.487 65 G N 3.678 112.312 108.800 -0.277 0.000 2.225 65 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.254 65 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.254 65 G C 0.814 175.627 174.900 -0.144 0.000 0.988 65 G CA 0.518 45.515 45.100 -0.173 0.000 0.625 65 G HN 0.712 nan 8.290 nan 0.000 0.527 66 R N -1.316 119.086 120.500 -0.162 0.000 2.310 66 R HA 0.354 4.694 4.340 -0.000 0.000 0.199 66 R C 0.203 176.607 176.300 0.174 0.000 0.891 66 R CA 0.193 56.282 56.100 -0.019 0.000 1.060 66 R CB 0.413 30.696 30.300 -0.029 0.000 1.188 66 R HN 0.274 nan 8.270 nan 0.000 0.607 67 F N 1.487 121.274 119.950 -0.271 0.000 2.425 67 F HA 0.421 4.948 4.527 0.001 0.000 0.331 67 F C 0.273 175.886 175.800 -0.311 0.000 1.085 67 F CA -1.189 56.669 58.000 -0.236 0.000 1.028 67 F CB 1.802 40.723 39.000 -0.131 0.000 1.177 67 F HN -0.299 nan 8.300 nan 0.000 0.487 68 T N 4.348 118.953 114.554 0.086 0.000 2.890 68 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 68 T C -0.378 174.488 174.700 0.275 0.000 0.993 68 T CA -0.378 61.823 62.100 0.167 0.000 0.979 68 T CB 1.302 70.213 68.868 0.071 0.000 0.967 68 T HN 0.507 nan 8.240 nan 0.000 0.441 69 I N 3.687 124.537 120.570 0.467 0.000 2.472 69 I HA 0.657 4.827 4.170 -0.000 0.000 0.290 69 I C 0.124 176.411 176.117 0.283 0.000 1.016 69 I CA 0.185 61.703 61.300 0.364 0.000 1.348 69 I CB 0.689 38.916 38.000 0.378 0.000 1.417 69 I HN 0.773 nan 8.210 nan 0.000 0.521 70 S N 6.541 122.429 115.700 0.313 0.000 2.671 70 S HA 0.852 5.321 4.470 -0.000 0.000 0.277 70 S C -0.952 173.848 174.600 0.334 0.000 1.165 70 S CA -1.009 57.352 58.200 0.269 0.000 0.822 70 S CB 2.133 65.475 63.200 0.236 0.000 1.150 70 S HN 0.904 nan 8.310 nan 0.000 0.479 71 R N -0.244 120.426 120.500 0.284 0.000 2.680 71 R HA 0.696 5.036 4.340 -0.000 0.000 0.269 71 R C -2.323 174.151 176.300 0.290 0.000 1.026 71 R CA -0.688 55.591 56.100 0.298 0.000 0.889 71 R CB 1.071 31.519 30.300 0.247 0.000 1.241 71 R HN 0.517 nan 8.270 nan 0.000 0.463 72 D N 1.110 121.691 120.400 0.301 0.000 2.460 72 D HA 0.247 4.887 4.640 -0.000 0.000 0.232 72 D C -0.423 176.011 176.300 0.223 0.000 1.079 72 D CA -0.523 53.620 54.000 0.238 0.000 0.864 72 D CB 1.032 41.990 40.800 0.263 0.000 1.048 72 D HN 0.556 nan 8.370 nan 0.000 0.523 73 N N 2.113 120.945 118.700 0.220 0.000 2.459 73 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 73 N C 1.386 176.980 175.510 0.141 0.000 1.046 73 N CA 0.595 53.797 53.050 0.254 0.000 0.904 73 N CB 0.244 38.815 38.487 0.140 0.000 0.964 73 N HN 0.515 nan 8.380 nan 0.000 0.444 74 A N 0.938 123.807 122.820 0.082 0.000 1.898 74 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 74 A C 1.859 179.445 177.584 0.003 0.000 1.183 74 A CA 0.957 53.017 52.037 0.038 0.000 0.622 74 A CB -0.005 19.013 19.000 0.031 0.000 0.824 74 A HN 0.156 nan 8.150 nan 0.000 0.444 75 K N -0.513 119.884 120.400 -0.005 0.000 2.404 75 K HA 0.073 4.392 4.320 -0.000 0.000 0.194 75 K C -0.366 176.123 176.600 -0.186 0.000 1.023 75 K CA 0.149 56.401 56.287 -0.058 0.000 1.094 75 K CB 0.159 32.656 32.500 -0.005 0.000 0.841 75 K HN 0.356 nan 8.250 nan 0.000 0.523 76 N N 1.968 120.501 118.700 -0.279 0.000 2.754 76 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 76 N C -1.332 173.557 175.510 -1.035 0.000 1.093 76 N CA 0.705 53.307 53.050 -0.748 0.000 0.699 76 N CB -1.333 36.828 38.487 -0.544 0.000 1.016 76 N HN 0.299 nan 8.380 nan 0.000 0.552 77 N N 0.479 118.729 118.700 -0.751 0.000 2.321 77 N HA 0.532 5.271 4.740 -0.000 0.000 0.299 77 N C -0.490 174.667 175.510 -0.588 0.000 1.048 77 N CA -0.500 52.145 53.050 -0.675 0.000 0.836 77 N CB 2.008 40.191 38.487 -0.507 0.000 1.269 77 N HN 0.191 nan 8.380 nan 0.000 0.486 78 L N 2.404 123.331 121.223 -0.493 0.000 2.334 78 L HA 0.592 4.932 4.340 -0.000 0.000 0.276 78 L C -1.545 175.196 176.870 -0.216 0.000 1.014 78 L CA -0.396 54.369 54.840 -0.125 0.000 0.815 78 L CB 0.772 42.877 42.059 0.076 0.000 1.268 78 L HN 0.405 nan 8.230 nan 0.000 0.428 79 Y N 4.258 124.822 120.300 0.440 0.000 2.576 79 Y HA 0.743 5.293 4.550 0.001 0.000 0.346 79 Y C -1.019 175.064 175.900 0.305 0.000 1.018 79 Y CA -0.964 57.350 58.100 0.356 0.000 1.050 79 Y CB 1.994 40.542 38.460 0.147 0.000 1.280 79 Y HN 0.519 nan 8.280 nan 0.000 0.474 80 L N 2.393 123.637 121.223 0.035 0.000 2.504 80 L HA 0.487 4.827 4.340 -0.000 0.000 0.265 80 L C -1.116 175.530 176.870 -0.375 0.000 0.975 80 L CA -0.453 54.151 54.840 -0.393 0.000 0.864 80 L CB 1.439 42.702 42.059 -1.326 0.000 1.212 80 L HN 0.675 nan 8.230 nan 0.000 0.416 81 Q N 3.930 123.596 119.800 -0.222 0.000 2.227 81 Q HA 0.871 5.211 4.340 -0.000 0.000 0.245 81 Q C -1.752 174.048 176.000 -0.334 0.000 0.926 81 Q CA -0.055 55.610 55.803 -0.231 0.000 0.895 81 Q CB 1.472 30.140 28.738 -0.116 0.000 1.230 81 Q HN 0.725 nan 8.270 nan 0.000 0.450 82 L N 1.939 123.197 121.223 0.057 0.000 2.643 82 L HA 0.482 4.821 4.340 -0.000 0.000 0.256 82 L C -1.133 175.778 176.870 0.069 0.000 0.931 82 L CA -0.711 54.181 54.840 0.087 0.000 0.895 82 L CB 2.360 44.444 42.059 0.043 0.000 1.430 82 L HN 0.615 nan 8.230 nan 0.000 0.419 83 K N -0.076 120.377 120.400 0.088 0.000 2.350 83 K HA 0.503 4.822 4.320 -0.000 0.000 0.241 83 K C 0.518 177.163 176.600 0.075 0.000 0.994 83 K CA -0.745 55.579 56.287 0.061 0.000 0.839 83 K CB 2.000 34.528 32.500 0.046 0.000 1.244 83 K HN 0.520 nan 8.250 nan 0.000 0.443 84 S N 0.916 116.650 115.700 0.056 0.000 2.400 84 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 84 S C 1.133 175.783 174.600 0.083 0.000 1.025 84 S CA 1.423 59.663 58.200 0.066 0.000 0.993 84 S CB -0.306 62.919 63.200 0.042 0.000 0.808 84 S HN 0.569 nan 8.310 nan 0.000 0.478 85 E N 1.523 121.767 120.200 0.073 0.000 2.472 85 E HA -0.057 4.293 4.350 -0.000 0.000 0.200 85 E C 0.848 177.520 176.600 0.118 0.000 1.046 85 E CA 0.724 57.171 56.400 0.079 0.000 0.871 85 E CB -0.214 29.518 29.700 0.054 0.000 0.806 85 E HN 0.451 nan 8.360 nan 0.000 0.533 86 D N 0.287 120.785 120.400 0.164 0.000 2.349 86 D HA -0.018 4.622 4.640 -0.000 0.000 0.224 86 D C -0.047 176.428 176.300 0.292 0.000 1.029 86 D CA 0.401 54.567 54.000 0.276 0.000 0.879 86 D CB -0.002 41.007 40.800 0.349 0.000 0.906 86 D HN 0.033 nan 8.370 nan 0.000 0.528 87 T N 0.947 115.621 114.554 0.200 0.000 2.867 87 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 87 T C 0.627 175.432 174.700 0.175 0.000 0.989 87 T CA 0.202 62.417 62.100 0.191 0.000 1.159 87 T CB 1.138 70.100 68.868 0.156 0.000 0.928 87 T HN 0.243 nan 8.240 nan 0.000 0.538 88 G N 2.356 111.272 108.800 0.193 0.000 2.316 88 G HA2 0.399 4.359 3.960 -0.000 0.000 0.296 88 G HA3 0.399 4.359 3.960 -0.000 0.000 0.296 88 G C -1.526 173.415 174.900 0.070 0.000 1.399 88 G CA -1.101 44.044 45.100 0.075 0.000 0.833 88 G HN 0.668 nan 8.290 nan 0.000 0.565 89 M N 0.471 120.041 119.600 -0.050 0.000 2.180 89 M HA 0.719 5.198 4.480 -0.000 0.000 0.358 89 M C -1.503 174.645 176.300 -0.253 0.000 1.233 89 M CA -0.674 54.557 55.300 -0.114 0.000 1.114 89 M CB 0.357 32.826 32.600 -0.219 0.000 1.594 89 M HN 0.396 nan 8.290 nan 0.000 0.467 90 Y N 4.761 124.984 120.300 -0.128 0.000 2.335 90 Y HA 0.499 5.051 4.550 0.003 0.000 0.338 90 Y C -1.281 174.685 175.900 0.111 0.000 0.977 90 Y CA -0.159 57.988 58.100 0.079 0.000 1.114 90 Y CB 0.941 39.468 38.460 0.113 0.000 1.182 90 Y HN 0.564 nan 8.280 nan 0.000 0.463 91 Y N 1.680 122.298 120.300 0.530 0.000 2.468 91 Y HA 0.553 5.104 4.550 0.002 0.000 0.342 91 Y C 0.180 176.194 175.900 0.189 0.000 1.021 91 Y CA -1.509 56.835 58.100 0.407 0.000 1.079 91 Y CB 1.246 39.988 38.460 0.470 0.000 1.226 91 Y HN 0.671 nan 8.280 nan 0.000 0.460 92 c N 0.622 119.219 118.600 -0.005 0.000 2.365 92 c HA 1.022 5.591 4.570 -0.000 0.000 0.349 92 c C 0.076 174.029 174.090 -0.228 0.000 1.191 92 c CA -0.771 55.241 56.329 -0.529 0.000 2.114 92 c CB 0.255 42.223 42.510 -0.904 0.000 2.367 92 c HN 1.011 nan 8.230 nan 0.000 0.530 93 A N 1.962 124.616 122.820 -0.277 0.000 2.594 93 A HA 0.878 5.198 4.320 -0.000 0.000 0.291 93 A C -0.849 176.681 177.584 -0.091 0.000 1.105 93 A CA -0.767 51.086 52.037 -0.308 0.000 0.694 93 A CB 1.299 19.742 19.000 -0.928 0.000 1.291 93 A HN 1.050 nan 8.150 nan 0.000 0.410 94 R N 0.422 120.870 120.500 -0.087 0.000 2.604 94 R HA 0.481 4.821 4.340 -0.000 0.000 0.287 94 R C -1.390 174.932 176.300 0.037 0.000 0.970 94 R CA -0.420 55.630 56.100 -0.083 0.000 0.946 94 R CB 1.207 31.348 30.300 -0.265 0.000 1.127 94 R HN 0.776 nan 8.270 nan 0.000 0.473 95 D N 4.932 125.347 120.400 0.025 0.000 2.280 95 D HA 0.286 4.926 4.640 -0.000 0.000 0.243 95 D C -2.198 174.126 176.300 0.039 0.000 1.129 95 D CA -1.923 52.134 54.000 0.096 0.000 0.848 95 D CB 1.332 42.129 40.800 -0.005 0.000 1.107 95 D HN 0.204 nan 8.370 nan 0.000 0.471 96 P HA 0.029 nan 4.420 nan 0.000 0.270 96 P C 0.833 178.022 177.300 -0.184 0.000 1.223 96 P CA -0.195 62.780 63.100 -0.209 0.000 0.785 96 P CB 0.904 32.170 31.700 -0.722 0.000 0.923 97 L N 0.828 122.001 121.223 -0.082 0.000 2.109 97 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 97 L C 1.849 178.636 176.870 -0.138 0.000 1.086 97 L CA 1.516 56.267 54.840 -0.147 0.000 0.760 97 L CB -0.619 41.355 42.059 -0.143 0.000 0.910 97 L HN 0.456 nan 8.230 nan 0.000 0.437 98 E N -0.805 119.339 120.200 -0.094 0.000 2.476 98 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 98 E C 0.310 176.985 176.600 0.124 0.000 1.029 98 E CA 0.188 56.602 56.400 0.023 0.000 0.896 98 E CB 0.443 30.210 29.700 0.111 0.000 1.012 98 E HN 0.639 nan 8.360 nan 0.000 0.475 99 Y N -1.959 118.314 120.300 -0.044 0.000 2.511 99 Y HA 0.352 4.902 4.550 -0.000 0.000 0.095 99 Y C 0.259 176.122 175.900 -0.061 0.000 0.965 99 Y CA -0.861 57.206 58.100 -0.054 0.000 1.820 99 Y CB 0.278 38.712 38.460 -0.042 0.000 1.137 99 Y HN -0.250 nan 8.280 nan 0.000 0.195 100 M N 3.753 123.355 119.600 0.004 0.000 2.151 100 M HA 0.214 4.693 4.480 -0.000 0.000 0.349 100 M C -0.460 175.880 176.300 0.066 0.000 1.284 100 M CA -0.142 55.139 55.300 -0.032 0.000 1.173 100 M CB 0.786 33.242 32.600 -0.240 0.000 1.469 100 M HN 0.637 nan 8.290 nan 0.000 0.439 101 D N 2.035 122.417 120.400 -0.031 0.000 2.197 101 D HA -0.070 4.570 4.640 -0.000 0.000 0.212 101 D C -0.210 175.928 176.300 -0.270 0.000 0.963 101 D CA 1.279 55.186 54.000 -0.154 0.000 0.864 101 D CB 0.020 40.667 40.800 -0.255 0.000 1.009 101 D HN 0.349 nan 8.370 nan 0.000 0.479 102 Y N -0.995 119.328 120.300 0.039 0.000 2.393 102 Y HA 0.461 5.011 4.550 -0.001 0.000 0.341 102 Y C -0.660 175.325 175.900 0.142 0.000 0.988 102 Y CA -1.128 57.026 58.100 0.090 0.000 1.078 102 Y CB 1.456 39.858 38.460 -0.096 0.000 1.203 102 Y HN -0.142 nan 8.280 nan 0.000 0.453 103 W N 0.735 122.086 121.300 0.085 0.000 2.799 103 W HA 0.732 5.391 4.660 -0.001 0.000 0.349 103 W C 0.331 176.897 176.519 0.079 0.000 1.100 103 W CA -1.525 55.840 57.345 0.034 0.000 1.174 103 W CB 0.972 30.367 29.460 -0.109 0.000 1.427 103 W HN 0.665 nan 8.180 nan 0.000 0.547 104 G N 0.218 109.240 108.800 0.371 0.000 2.510 104 G HA2 0.210 4.170 3.960 -0.000 0.000 0.280 104 G HA3 0.210 4.170 3.960 -0.000 0.000 0.280 104 G C 0.211 175.345 174.900 0.389 0.000 1.386 104 G CA -0.291 44.993 45.100 0.307 0.000 1.047 104 G HN 0.401 nan 8.290 nan 0.000 0.527 105 Q N -0.495 119.496 119.800 0.319 0.000 2.408 105 Q HA 0.224 4.563 4.340 -0.000 0.000 0.205 105 Q C 1.176 177.399 176.000 0.371 0.000 0.919 105 Q CA 0.798 56.793 55.803 0.320 0.000 0.932 105 Q CB 0.470 29.320 28.738 0.187 0.000 1.058 105 Q HN 1.071 nan 8.270 nan 0.000 0.517 106 G N 0.559 109.551 108.800 0.320 0.000 2.707 106 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 106 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 106 G C -0.806 174.131 174.900 0.062 0.000 1.315 106 G CA -0.180 44.946 45.100 0.043 0.000 0.832 106 G HN 0.093 nan 8.290 nan 0.000 0.573 107 T N -0.139 114.444 114.554 0.049 0.000 2.991 107 T HA 0.663 5.013 4.350 -0.000 0.000 0.303 107 T C 0.046 174.795 174.700 0.083 0.000 1.015 107 T CA 0.443 62.591 62.100 0.080 0.000 1.007 107 T CB 1.046 69.982 68.868 0.113 0.000 1.034 107 T HN 1.251 nan 8.240 nan 0.000 0.446 108 S N 2.737 118.471 115.700 0.056 0.000 2.525 108 S HA 0.656 5.126 4.470 -0.000 0.000 0.278 108 S C -0.300 174.348 174.600 0.079 0.000 1.234 108 S CA -0.674 57.573 58.200 0.078 0.000 1.058 108 S CB 1.326 64.553 63.200 0.044 0.000 0.983 108 S HN 0.613 nan 8.310 nan 0.000 0.495 109 V N 1.988 121.989 119.914 0.145 0.000 2.555 109 V HA 0.833 4.953 4.120 -0.000 0.000 0.302 109 V C -0.135 176.034 176.094 0.126 0.000 1.038 109 V CA -0.662 61.690 62.300 0.087 0.000 0.887 109 V CB 1.598 33.426 31.823 0.009 0.000 0.991 109 V HN 0.994 nan 8.190 nan 0.000 0.434 110 A N 4.146 127.024 122.820 0.096 0.000 2.374 110 A HA 0.868 5.187 4.320 -0.000 0.000 0.305 110 A C -1.208 176.454 177.584 0.131 0.000 1.053 110 A CA -0.527 51.590 52.037 0.135 0.000 0.726 110 A CB 1.866 20.954 19.000 0.147 0.000 1.229 110 A HN 0.648 nan 8.150 nan 0.000 0.431 111 V N 1.866 121.864 119.914 0.139 0.000 2.409 111 V HA 0.801 4.921 4.120 -0.000 0.000 0.291 111 V C 0.077 176.242 176.094 0.119 0.000 1.020 111 V CA -0.134 62.232 62.300 0.110 0.000 0.848 111 V CB 1.222 33.098 31.823 0.087 0.000 0.990 111 V HN 1.081 nan 8.190 nan 0.000 0.430 112 S N 2.699 118.464 115.700 0.108 0.000 2.552 112 S HA 0.390 4.860 4.470 -0.000 0.000 0.272 112 S C 0.466 175.050 174.600 -0.026 0.000 1.150 112 S CA 0.164 58.394 58.200 0.049 0.000 0.849 112 S CB 2.132 65.404 63.200 0.120 0.000 1.113 112 S HN 0.979 nan 8.310 nan 0.000 0.458 113 S N 2.008 117.645 115.700 -0.105 0.000 2.577 113 S HA 0.531 5.001 4.470 -0.000 0.000 0.219 113 S C 0.796 175.269 174.600 -0.212 0.000 0.962 113 S CA 0.180 58.312 58.200 -0.112 0.000 0.921 113 S CB -0.087 63.064 63.200 -0.082 0.000 0.789 113 S HN 1.162 nan 8.310 nan 0.000 0.497 114 A N 2.388 124.940 122.820 -0.446 0.000 2.366 114 A HA 0.506 4.826 4.320 -0.000 0.000 0.249 114 A C 0.381 177.676 177.584 -0.481 0.000 1.084 114 A CA -0.608 51.037 52.037 -0.655 0.000 0.794 114 A CB 0.258 18.459 19.000 -1.331 0.000 1.034 114 A HN 0.707 nan 8.150 nan 0.000 0.491 115 K N 0.086 120.350 120.400 -0.228 0.000 2.185 115 K HA 0.572 4.892 4.320 -0.000 0.000 0.240 115 K C -0.080 176.639 176.600 0.199 0.000 0.983 115 K CA -0.164 56.133 56.287 0.016 0.000 0.873 115 K CB 1.101 33.611 32.500 0.017 0.000 1.118 115 K HN 0.604 nan 8.250 nan 0.000 0.441 116 T N 0.349 115.063 114.554 0.267 0.000 2.853 116 T HA 0.125 4.475 4.350 -0.000 0.000 0.298 116 T C -0.617 174.241 174.700 0.262 0.000 0.978 116 T CA 0.104 62.406 62.100 0.336 0.000 1.152 116 T CB -0.107 68.906 68.868 0.241 0.000 0.914 116 T HN 0.570 nan 8.240 nan 0.000 0.539 117 T N 4.071 118.822 114.554 0.329 0.000 2.928 117 T HA 0.664 5.014 4.350 -0.000 0.000 0.296 117 T C -0.015 174.801 174.700 0.192 0.000 1.000 117 T CA -0.575 61.653 62.100 0.213 0.000 0.989 117 T CB 1.456 70.420 68.868 0.161 0.000 1.005 117 T HN 1.026 nan 8.240 nan 0.000 0.442 118 A N 4.954 127.860 122.820 0.143 0.000 2.371 118 A HA 0.679 4.998 4.320 -0.000 0.000 0.257 118 A C -2.139 175.446 177.584 0.000 0.000 1.089 118 A CA -1.311 50.779 52.037 0.087 0.000 0.794 118 A CB -0.225 18.829 19.000 0.091 0.000 1.029 118 A HN 0.553 nan 8.150 nan 0.000 0.488 119 P HA 0.178 nan 4.420 nan 0.000 0.274 119 P C -0.408 176.843 177.300 -0.083 0.000 1.231 119 P CA -0.153 62.930 63.100 -0.028 0.000 0.790 119 P CB 0.890 32.538 31.700 -0.086 0.000 0.951 120 S N 0.553 116.177 115.700 -0.126 0.000 2.537 120 S HA 0.306 4.775 4.470 -0.000 0.000 0.275 120 S C 0.017 174.332 174.600 -0.476 0.000 1.272 120 S CA -0.511 57.488 58.200 -0.335 0.000 1.050 120 S CB 0.448 63.402 63.200 -0.410 0.000 0.961 120 S HN 0.212 nan 8.310 nan 0.000 0.496 121 V N 4.860 124.477 119.914 -0.494 0.000 2.326 121 V HA 0.348 4.468 4.120 -0.000 0.000 0.281 121 V C -1.336 174.559 176.094 -0.332 0.000 1.015 121 V CA -0.666 61.434 62.300 -0.332 0.000 0.823 121 V CB 0.049 31.765 31.823 -0.179 0.000 1.009 121 V HN 0.751 nan 8.190 nan 0.000 0.436 122 Y N 6.236 126.557 120.300 0.034 0.000 2.361 122 Y HA 0.590 5.140 4.550 -0.000 0.000 0.332 122 Y C -2.060 173.874 175.900 0.057 0.000 1.101 122 Y CA -3.216 54.910 58.100 0.044 0.000 1.137 122 Y CB 1.416 39.902 38.460 0.044 0.000 1.207 122 Y HN 0.388 nan 8.280 nan 0.000 0.463 123 P HA 0.284 nan 4.420 nan 0.000 0.284 123 P C -1.057 176.338 177.300 0.159 0.000 1.253 123 P CA -0.319 62.889 63.100 0.179 0.000 0.800 123 P CB 1.339 33.139 31.700 0.166 0.000 0.961 124 L N 2.177 123.483 121.223 0.138 0.000 2.356 124 L HA 0.597 4.937 4.340 -0.000 0.000 0.264 124 L C 0.542 177.430 176.870 0.030 0.000 1.029 124 L CA -0.721 54.173 54.840 0.089 0.000 0.897 124 L CB 0.958 43.074 42.059 0.096 0.000 1.256 124 L HN 0.336 nan 8.230 nan 0.000 0.444 125 A N 3.730 126.575 122.820 0.043 0.000 2.295 125 A HA 0.865 5.184 4.320 -0.000 0.000 0.318 125 A C -2.405 175.187 177.584 0.013 0.000 1.134 125 A CA -1.554 50.489 52.037 0.011 0.000 0.827 125 A CB 0.437 19.531 19.000 0.158 0.000 1.136 125 A HN 0.344 nan 8.150 nan 0.000 0.493 126 P HA 0.163 nan 4.420 nan 0.000 0.268 126 P C -0.274 177.068 177.300 0.070 0.000 1.208 126 P CA -0.206 62.907 63.100 0.021 0.000 0.777 126 P CB 0.288 32.015 31.700 0.045 0.000 0.875 127 V N 2.359 122.302 119.914 0.048 0.000 2.720 127 V HA -0.116 4.004 4.120 -0.000 0.000 0.307 127 V C 1.279 177.414 176.094 0.068 0.000 1.071 127 V CA 0.023 62.352 62.300 0.049 0.000 1.199 127 V CB -0.657 31.186 31.823 0.032 0.000 0.900 127 V HN 0.900 nan 8.190 nan 0.000 0.494 128 C N 3.983 123.322 119.300 0.066 0.000 2.705 128 C HA 0.659 5.119 4.460 -0.000 0.000 0.365 128 C C 1.561 176.584 174.990 0.054 0.000 1.353 128 C CA -0.125 58.935 59.018 0.071 0.000 2.339 128 C CB -0.225 27.550 27.740 0.059 0.000 2.576 128 C HN 2.034 nan 8.230 nan 0.000 0.716 129 G N 1.146 109.976 108.800 0.051 0.000 2.147 129 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 129 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 129 G C -0.263 174.661 174.900 0.040 0.000 1.005 129 G CA 0.469 45.592 45.100 0.038 0.000 0.713 129 G HN 1.107 nan 8.290 nan 0.000 0.515 130 D N 0.988 121.421 120.400 0.055 0.000 2.339 130 D HA 0.395 5.035 4.640 -0.000 0.000 0.241 130 D C 1.574 177.902 176.300 0.046 0.000 1.183 130 D CA 0.673 54.704 54.000 0.051 0.000 0.859 130 D CB 0.621 41.460 40.800 0.064 0.000 1.067 130 D HN 0.284 nan 8.370 nan 0.000 0.484 131 T N -0.541 114.032 114.554 0.032 0.000 3.134 131 T HA -0.015 4.335 4.350 -0.000 0.000 0.260 131 T C 1.651 176.365 174.700 0.023 0.000 1.027 131 T CA 0.061 62.176 62.100 0.025 0.000 0.913 131 T CB 0.145 69.024 68.868 0.017 0.000 1.046 131 T HN 0.332 nan 8.240 nan 0.000 0.553 132 T N -0.988 113.582 114.554 0.027 0.000 2.788 132 T HA 0.195 4.545 4.350 -0.000 0.000 0.268 132 T C 2.152 176.866 174.700 0.023 0.000 1.044 132 T CA 1.167 63.281 62.100 0.023 0.000 1.139 132 T CB -1.034 67.848 68.868 0.023 0.000 0.867 132 T HN 1.203 nan 8.240 nan 0.000 0.454 133 G N 0.625 109.443 108.800 0.030 0.000 2.132 133 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.234 133 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.234 133 G C 0.217 175.135 174.900 0.031 0.000 0.989 133 G CA 0.172 45.291 45.100 0.030 0.000 0.676 133 G HN 0.804 nan 8.290 nan 0.000 0.522 134 S N -0.283 115.436 115.700 0.031 0.000 2.681 134 S HA 0.677 5.146 4.470 -0.000 0.000 0.270 134 S C 0.938 175.555 174.600 0.030 0.000 1.209 134 S CA -0.021 58.194 58.200 0.025 0.000 0.988 134 S CB 1.230 64.442 63.200 0.020 0.000 1.006 134 S HN 0.514 nan 8.310 nan 0.000 0.558 135 S N 1.121 116.832 115.700 0.019 0.000 2.572 135 S HA 0.286 4.756 4.470 -0.000 0.000 0.279 135 S C 0.025 174.629 174.600 0.007 0.000 1.341 135 S CA -0.720 57.487 58.200 0.013 0.000 1.043 135 S CB 0.254 63.452 63.200 -0.004 0.000 0.887 135 S HN 0.554 nan 8.310 nan 0.000 0.516 136 V N 1.392 121.306 119.914 0.000 0.000 2.532 136 V HA 0.682 4.801 4.120 -0.000 0.000 0.295 136 V C 0.039 176.055 176.094 -0.130 0.000 1.041 136 V CA -0.578 61.698 62.300 -0.039 0.000 0.926 136 V CB 1.425 33.252 31.823 0.006 0.000 0.992 136 V HN 0.697 nan 8.190 nan 0.000 0.457 137 T N 6.492 120.962 114.554 -0.140 0.000 2.770 137 T HA 0.690 5.039 4.350 -0.000 0.000 0.283 137 T C -0.249 174.308 174.700 -0.239 0.000 0.988 137 T CA -0.228 61.772 62.100 -0.168 0.000 0.957 137 T CB 0.783 69.605 68.868 -0.076 0.000 0.930 137 T HN 0.621 nan 8.240 nan 0.000 0.443 138 L N 1.911 122.930 121.223 -0.340 0.000 2.304 138 L HA 0.984 5.324 4.340 -0.000 0.000 0.268 138 L C 0.678 177.440 176.870 -0.179 0.000 1.010 138 L CA -1.035 53.593 54.840 -0.354 0.000 0.813 138 L CB 1.944 43.661 42.059 -0.569 0.000 1.315 138 L HN 0.776 nan 8.230 nan 0.000 0.445 139 G N -0.847 107.966 108.800 0.021 0.000 2.608 139 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 139 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 139 G C -2.243 172.904 174.900 0.411 0.000 1.425 139 G CA -0.315 44.954 45.100 0.282 0.000 0.787 139 G HN 0.574 nan 8.290 nan 0.000 0.484 140 c N 0.229 119.069 118.600 0.399 0.000 2.482 140 c HA 0.705 5.275 4.570 -0.000 0.000 0.317 140 c C -0.159 174.030 174.090 0.166 0.000 1.197 140 c CA -0.530 55.914 56.329 0.193 0.000 1.432 140 c CB 0.712 43.200 42.510 -0.037 0.000 2.062 140 c HN 0.680 nan 8.230 nan 0.000 0.471 141 L N 4.356 125.673 121.223 0.157 0.000 2.276 141 L HA 0.592 4.931 4.340 -0.000 0.000 0.286 141 L C -0.899 176.042 176.870 0.117 0.000 1.024 141 L CA -0.188 54.756 54.840 0.174 0.000 0.826 141 L CB 1.104 43.314 42.059 0.252 0.000 1.211 141 L HN 0.484 nan 8.230 nan 0.000 0.422 142 V N 5.599 125.579 119.914 0.109 0.000 2.294 142 V HA 0.331 4.451 4.120 -0.000 0.000 0.272 142 V C 0.027 176.227 176.094 0.176 0.000 1.027 142 V CA -0.540 61.802 62.300 0.069 0.000 0.823 142 V CB 1.217 33.060 31.823 0.032 0.000 1.030 142 V HN 0.624 nan 8.190 nan 0.000 0.457 143 K N 3.139 123.606 120.400 0.111 0.000 2.259 143 K HA 0.659 4.979 4.320 -0.000 0.000 0.252 143 K C 0.635 177.303 176.600 0.114 0.000 0.936 143 K CA 0.115 56.488 56.287 0.144 0.000 0.810 143 K CB 1.721 34.336 32.500 0.192 0.000 1.143 143 K HN 0.859 nan 8.250 nan 0.000 0.427 144 G N 3.178 112.016 108.800 0.064 0.000 2.289 144 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 144 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 144 G C -0.820 174.120 174.900 0.067 0.000 1.089 144 G CA 0.755 45.871 45.100 0.027 0.000 0.939 144 G HN 0.621 nan 8.290 nan 0.000 0.499 145 Y N -2.047 118.264 120.300 0.018 0.000 2.567 145 Y HA 0.901 5.450 4.550 -0.002 0.000 0.333 145 Y C -0.352 175.670 175.900 0.204 0.000 1.106 145 Y CA -3.081 54.967 58.100 -0.085 0.000 1.157 145 Y CB 1.491 39.657 38.460 -0.491 0.000 1.277 145 Y HN 0.529 nan 8.280 nan 0.000 0.490 146 F N 2.389 122.469 119.950 0.216 0.000 2.690 146 F HA 0.547 5.068 4.527 -0.010 0.000 0.311 146 F C -3.018 173.039 175.800 0.428 0.000 1.111 146 F CA -1.938 56.255 58.000 0.321 0.000 1.003 146 F CB 2.063 41.183 39.000 0.199 0.000 1.283 146 F HN 0.463 nan 8.300 nan 0.000 0.442 147 P HA 0.241 nan 4.420 nan 0.000 0.302 147 P C -1.036 176.183 177.300 -0.134 0.000 1.307 147 P CA -0.187 62.362 63.100 -0.919 0.000 0.754 147 P CB 1.028 32.223 31.700 -0.843 0.000 1.298 148 E N 0.094 120.077 120.200 -0.362 0.000 2.392 148 E HA 0.237 4.586 4.350 -0.000 0.000 0.256 148 E C -1.694 174.848 176.600 -0.098 0.000 1.145 148 E CA -1.149 55.166 56.400 -0.142 0.000 0.929 148 E CB -0.273 29.211 29.700 -0.360 0.000 0.998 148 E HN 0.484 nan 8.360 nan 0.000 0.442 149 P HA 0.345 nan 4.420 nan 0.000 0.332 149 P C -1.138 176.146 177.300 -0.026 0.000 1.256 149 P CA -0.523 62.580 63.100 0.006 0.000 0.819 149 P CB 1.089 32.761 31.700 -0.045 0.000 1.377 150 V N -5.114 114.701 119.914 -0.166 0.000 3.074 150 V HA 0.827 4.947 4.120 -0.000 0.000 0.314 150 V C -0.444 175.557 176.094 -0.155 0.000 1.117 150 V CA -0.566 61.571 62.300 -0.271 0.000 1.014 150 V CB 1.320 32.805 31.823 -0.563 0.000 1.057 150 V HN 0.582 nan 8.190 nan 0.000 0.438 151 T N 1.140 115.606 114.554 -0.147 0.000 2.876 151 T HA 0.763 5.113 4.350 -0.000 0.000 0.289 151 T C -1.207 173.410 174.700 -0.140 0.000 1.014 151 T CA -0.306 61.726 62.100 -0.113 0.000 0.986 151 T CB 1.627 70.438 68.868 -0.094 0.000 1.021 151 T HN 0.811 nan 8.240 nan 0.000 0.458 152 V N 3.728 123.558 119.914 -0.140 0.000 2.733 152 V HA 0.725 4.845 4.120 -0.000 0.000 0.306 152 V C 0.032 175.994 176.094 -0.220 0.000 1.084 152 V CA -0.823 61.348 62.300 -0.215 0.000 0.905 152 V CB 2.188 33.868 31.823 -0.238 0.000 1.010 152 V HN 1.104 nan 8.190 nan 0.000 0.424 153 T N -0.073 114.307 114.554 -0.290 0.000 2.887 153 T HA 0.764 5.114 4.350 -0.000 0.000 0.292 153 T C -1.473 173.005 174.700 -0.369 0.000 1.087 153 T CA -0.748 61.228 62.100 -0.207 0.000 1.009 153 T CB 2.050 70.868 68.868 -0.083 0.000 1.203 153 T HN 0.458 nan 8.240 nan 0.000 0.518 154 W N 0.775 122.061 121.300 -0.023 0.000 2.600 154 W HA 0.549 5.210 4.660 0.001 0.000 0.325 154 W C -0.101 176.413 176.519 -0.009 0.000 1.034 154 W CA -0.423 56.912 57.345 -0.018 0.000 1.226 154 W CB 1.076 30.519 29.460 -0.028 0.000 1.379 154 W HN 0.814 nan 8.180 nan 0.000 0.466 155 N N 1.997 120.835 118.700 0.230 0.000 2.725 155 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 155 N C 0.201 175.762 175.510 0.085 0.000 1.031 155 N CA 1.644 54.781 53.050 0.145 0.000 0.720 155 N CB -1.611 36.967 38.487 0.152 0.000 0.930 155 N HN 0.524 nan 8.380 nan 0.000 0.543 156 S N -2.811 112.917 115.700 0.046 0.000 3.473 156 S HA -0.163 4.307 4.470 -0.000 0.000 0.339 156 S C 1.413 176.027 174.600 0.024 0.000 1.148 156 S CA 1.828 60.039 58.200 0.017 0.000 0.969 156 S CB -1.550 61.658 63.200 0.015 0.000 0.936 156 S HN 1.650 nan 8.310 nan 0.000 0.530 157 G N -0.399 108.429 108.800 0.046 0.000 2.195 157 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.246 157 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.246 157 G C 0.870 175.802 174.900 0.054 0.000 0.984 157 G CA 0.794 45.922 45.100 0.047 0.000 0.633 157 G HN 1.643 nan 8.290 nan 0.000 0.525 158 S N -0.727 115.008 115.700 0.058 0.000 2.522 158 S HA 0.365 4.835 4.470 -0.000 0.000 0.227 158 S C 1.069 175.700 174.600 0.051 0.000 0.986 158 S CA 0.573 58.801 58.200 0.047 0.000 0.929 158 S CB 0.266 63.491 63.200 0.042 0.000 0.769 158 S HN 0.632 nan 8.310 nan 0.000 0.529 159 L N 2.930 124.203 121.223 0.083 0.000 2.360 159 L HA 0.368 4.708 4.340 -0.000 0.000 0.265 159 L C 0.679 177.587 176.870 0.064 0.000 1.066 159 L CA -0.268 54.610 54.840 0.063 0.000 0.929 159 L CB 0.965 43.075 42.059 0.086 0.000 1.306 159 L HN 0.461 nan 8.230 nan 0.000 0.434 160 S N -1.137 114.574 115.700 0.018 0.000 2.539 160 S HA 0.153 4.623 4.470 -0.000 0.000 0.226 160 S C 0.710 175.283 174.600 -0.045 0.000 1.054 160 S CA -0.392 57.815 58.200 0.010 0.000 0.910 160 S CB 0.342 63.549 63.200 0.011 0.000 0.818 160 S HN 0.461 nan 8.310 nan 0.000 0.490 161 S N 1.330 116.992 115.700 -0.062 0.000 2.592 161 S HA 0.568 5.038 4.470 -0.000 0.000 0.271 161 S C 1.106 175.616 174.600 -0.150 0.000 1.326 161 S CA -0.089 58.056 58.200 -0.091 0.000 1.024 161 S CB 0.453 63.612 63.200 -0.067 0.000 0.921 161 S HN 1.252 nan 8.310 nan 0.000 0.527 162 G N 0.255 108.941 108.800 -0.190 0.000 2.273 162 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.280 162 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.280 162 G C -0.190 174.492 174.900 -0.363 0.000 1.047 162 G CA 0.139 45.087 45.100 -0.254 0.000 0.869 162 G HN 0.707 nan 8.290 nan 0.000 0.502 163 V N -0.057 119.611 119.914 -0.409 0.000 2.513 163 V HA 0.666 4.786 4.120 -0.000 0.000 0.299 163 V C -0.091 175.702 176.094 -0.502 0.000 1.035 163 V CA -0.855 61.236 62.300 -0.349 0.000 0.889 163 V CB 1.923 33.674 31.823 -0.119 0.000 0.988 163 V HN 0.447 nan 8.190 nan 0.000 0.440 164 H N 1.120 120.119 119.070 -0.118 0.000 2.823 164 H HA 0.493 5.049 4.556 -0.001 0.000 0.332 164 H C -0.492 174.570 175.328 -0.443 0.000 0.980 164 H CA -0.367 55.482 56.048 -0.331 0.000 1.286 164 H CB 1.625 31.114 29.762 -0.455 0.000 1.541 164 H HN 0.580 nan 8.280 nan 0.000 0.521 165 T N 4.726 119.121 114.554 -0.265 0.000 2.770 165 T HA 0.269 4.619 4.350 -0.000 0.000 0.297 165 T C -0.288 174.253 174.700 -0.264 0.000 0.997 165 T CA -0.590 61.424 62.100 -0.143 0.000 0.949 165 T CB -0.069 68.797 68.868 -0.003 0.000 0.941 165 T HN 0.228 nan 8.240 nan 0.000 0.457 166 F N 3.589 123.616 119.950 0.127 0.000 2.371 166 F HA 0.429 4.955 4.527 -0.001 0.000 0.329 166 F C -1.702 174.157 175.800 0.098 0.000 1.107 166 F CA -2.605 55.456 58.000 0.102 0.000 1.137 166 F CB -0.099 38.955 39.000 0.090 0.000 1.214 166 F HN 0.325 nan 8.300 nan 0.000 0.536 167 P HA 0.155 nan 4.420 nan 0.000 0.269 167 P C -0.881 176.547 177.300 0.214 0.000 1.209 167 P CA -0.312 62.901 63.100 0.189 0.000 0.776 167 P CB 0.451 32.243 31.700 0.154 0.000 0.876 168 A N 2.348 125.293 122.820 0.207 0.000 2.445 168 A HA 0.457 4.777 4.320 -0.000 0.000 0.242 168 A C 0.169 177.895 177.584 0.236 0.000 1.075 168 A CA -0.100 52.088 52.037 0.252 0.000 0.777 168 A CB -0.230 18.946 19.000 0.292 0.000 1.013 168 A HN 0.464 nan 8.150 nan 0.000 0.493 169 V N 0.719 120.751 119.914 0.197 0.000 2.864 169 V HA 0.725 4.845 4.120 -0.000 0.000 0.314 169 V C -0.326 175.770 176.094 0.003 0.000 1.073 169 V CA -1.118 61.253 62.300 0.118 0.000 0.956 169 V CB 1.409 33.267 31.823 0.058 0.000 1.023 169 V HN 0.938 nan 8.190 nan 0.000 0.435 170 L N 2.693 123.852 121.223 -0.106 0.000 2.319 170 L HA 0.444 4.784 4.340 -0.000 0.000 0.280 170 L C 0.840 177.583 176.870 -0.212 0.000 1.099 170 L CA 0.919 55.538 54.840 -0.369 0.000 0.828 170 L CB 1.060 42.916 42.059 -0.339 0.000 1.150 170 L HN 1.065 nan 8.230 nan 0.000 0.442 171 Q N 1.816 121.479 119.800 -0.228 0.000 2.579 171 Q HA 0.228 4.568 4.340 -0.000 0.000 0.198 171 Q C 0.065 175.996 176.000 -0.115 0.000 0.769 171 Q CA 0.072 55.800 55.803 -0.126 0.000 0.861 171 Q CB 0.724 29.413 28.738 -0.082 0.000 1.227 171 Q HN 0.688 nan 8.270 nan 0.000 0.615 172 S N 1.664 117.290 115.700 -0.123 0.000 2.383 172 S HA 0.201 4.671 4.470 -0.000 0.000 0.227 172 S C -1.282 173.241 174.600 -0.127 0.000 1.261 172 S CA -0.151 57.991 58.200 -0.097 0.000 1.262 172 S CB 0.473 63.635 63.200 -0.064 0.000 0.992 172 S HN 0.448 nan 8.310 nan 0.000 0.491 173 D N 0.657 120.958 120.400 -0.165 0.000 3.079 173 D HA -0.149 4.491 4.640 -0.000 0.000 0.214 173 D C -0.149 176.002 176.300 -0.249 0.000 1.145 173 D CA 1.018 54.900 54.000 -0.198 0.000 0.958 173 D CB -1.168 39.533 40.800 -0.165 0.000 1.117 173 D HN 0.408 nan 8.370 nan 0.000 0.416 174 L N -1.411 119.656 121.223 -0.261 0.000 2.277 174 L HA 0.566 4.906 4.340 -0.000 0.000 0.254 174 L C -0.234 176.354 176.870 -0.470 0.000 1.044 174 L CA -1.144 53.571 54.840 -0.209 0.000 0.842 174 L CB 1.140 43.141 42.059 -0.095 0.000 1.422 174 L HN -0.242 nan 8.230 nan 0.000 0.422 175 Y N -0.862 119.226 120.300 -0.353 0.000 2.457 175 Y HA 0.606 5.154 4.550 -0.003 0.000 0.333 175 Y C -0.054 175.500 175.900 -0.577 0.000 1.119 175 Y CA -0.453 57.304 58.100 -0.571 0.000 1.143 175 Y CB 2.254 40.135 38.460 -0.966 0.000 1.230 175 Y HN 0.323 nan 8.280 nan 0.000 0.469 176 T N 4.230 118.735 114.554 -0.081 0.000 2.952 176 T HA 0.668 5.017 4.350 -0.000 0.000 0.305 176 T C -1.482 173.347 174.700 0.214 0.000 1.064 176 T CA -0.696 61.463 62.100 0.099 0.000 1.008 176 T CB 1.188 70.094 68.868 0.064 0.000 1.078 176 T HN 0.492 nan 8.240 nan 0.000 0.459 177 L N 0.172 121.568 121.223 0.287 0.000 2.403 177 L HA 1.049 5.389 4.340 -0.000 0.000 0.253 177 L C -0.457 176.551 176.870 0.230 0.000 1.045 177 L CA -0.888 54.109 54.840 0.262 0.000 0.845 177 L CB 1.748 43.976 42.059 0.282 0.000 1.447 177 L HN 0.682 nan 8.230 nan 0.000 0.411 178 S N -0.663 115.208 115.700 0.284 0.000 2.618 178 S HA 0.916 5.386 4.470 -0.000 0.000 0.277 178 S C -0.784 174.078 174.600 0.436 0.000 1.138 178 S CA -0.307 58.075 58.200 0.303 0.000 0.844 178 S CB 1.426 64.769 63.200 0.240 0.000 1.127 178 S HN 1.212 nan 8.310 nan 0.000 0.474 179 S N 0.442 116.384 115.700 0.402 0.000 2.546 179 S HA 0.809 5.279 4.470 -0.000 0.000 0.274 179 S C -0.885 174.030 174.600 0.525 0.000 1.121 179 S CA -0.313 58.158 58.200 0.450 0.000 0.887 179 S CB 1.382 64.826 63.200 0.408 0.000 1.094 179 S HN 1.522 nan 8.310 nan 0.000 0.474 180 S N 2.054 117.989 115.700 0.393 0.000 2.600 180 S HA 0.876 5.346 4.470 -0.000 0.000 0.300 180 S C -1.025 173.488 174.600 -0.145 0.000 1.087 180 S CA -0.749 57.559 58.200 0.180 0.000 0.965 180 S CB 1.570 64.911 63.200 0.235 0.000 1.089 180 S HN 1.138 nan 8.310 nan 0.000 0.496 181 V N 2.051 121.691 119.914 -0.457 0.000 2.733 181 V HA 0.625 4.745 4.120 -0.000 0.000 0.306 181 V C -1.743 174.086 176.094 -0.442 0.000 1.084 181 V CA -0.644 61.250 62.300 -0.677 0.000 0.905 181 V CB 1.937 32.926 31.823 -1.391 0.000 1.010 181 V HN 1.079 nan 8.190 nan 0.000 0.424 182 N N 5.141 123.658 118.700 -0.306 0.000 2.342 182 N HA 0.729 5.469 4.740 -0.000 0.000 0.293 182 N C -1.056 174.352 175.510 -0.170 0.000 1.026 182 N CA -0.077 52.853 53.050 -0.201 0.000 0.857 182 N CB 2.079 40.501 38.487 -0.109 0.000 1.256 182 N HN 0.852 nan 8.380 nan 0.000 0.484 183 V N -0.030 119.804 119.914 -0.134 0.000 3.130 183 V HA 0.691 4.810 4.120 -0.000 0.000 0.310 183 V C 0.540 176.624 176.094 -0.017 0.000 1.158 183 V CA -0.895 61.361 62.300 -0.072 0.000 1.029 183 V CB 0.844 32.633 31.823 -0.058 0.000 1.057 183 V HN 0.715 nan 8.190 nan 0.000 0.436 184 T N -0.363 114.196 114.554 0.008 0.000 2.802 184 T HA 0.204 4.553 4.350 -0.000 0.000 0.305 184 T C 1.371 176.112 174.700 0.067 0.000 1.053 184 T CA 0.513 62.629 62.100 0.028 0.000 1.058 184 T CB 0.962 69.844 68.868 0.024 0.000 0.988 184 T HN 1.904 nan 8.240 nan 0.000 0.539 185 S N 0.258 116.000 115.700 0.069 0.000 2.481 185 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 185 S C 1.907 176.557 174.600 0.082 0.000 0.996 185 S CA 0.705 58.966 58.200 0.102 0.000 0.942 185 S CB -0.762 62.488 63.200 0.082 0.000 0.768 185 S HN 0.654 nan 8.310 nan 0.000 0.520 186 S N 0.944 116.677 115.700 0.055 0.000 2.522 186 S HA 0.044 4.514 4.470 -0.000 0.000 0.227 186 S C 1.628 176.255 174.600 0.046 0.000 0.986 186 S CA 1.051 59.272 58.200 0.036 0.000 0.929 186 S CB -0.315 62.899 63.200 0.023 0.000 0.769 186 S HN 0.735 nan 8.310 nan 0.000 0.529 187 T N -0.238 114.363 114.554 0.077 0.000 2.852 187 T HA 0.045 4.395 4.350 -0.000 0.000 0.256 187 T C 0.109 174.911 174.700 0.170 0.000 1.038 187 T CA 0.460 62.619 62.100 0.099 0.000 1.141 187 T CB 0.060 68.980 68.868 0.087 0.000 0.869 187 T HN 0.588 nan 8.240 nan 0.000 0.439 188 W N 2.911 124.203 121.300 -0.013 0.000 2.819 188 W HA 0.464 5.124 4.660 -0.000 0.000 0.337 188 W C -2.511 174.007 176.519 -0.002 0.000 1.077 188 W CA -2.236 55.105 57.345 -0.006 0.000 1.226 188 W CB 1.737 31.189 29.460 -0.013 0.000 1.419 188 W HN -0.190 nan 8.180 nan 0.000 0.502 189 P HA 0.012 nan 4.420 nan 0.000 0.258 189 P C 1.045 178.062 177.300 -0.471 0.000 1.416 189 P CA 0.605 62.960 63.100 -1.243 0.000 0.927 189 P CB 0.281 31.005 31.700 -1.628 0.000 1.444 190 S N -0.837 114.730 115.700 -0.223 0.000 2.382 190 S HA -0.135 4.334 4.470 -0.000 0.000 0.228 190 S C 1.024 175.587 174.600 -0.061 0.000 1.027 190 S CA 0.683 58.812 58.200 -0.117 0.000 0.991 190 S CB -0.823 62.340 63.200 -0.062 0.000 0.823 190 S HN 0.263 nan 8.310 nan 0.000 0.469 191 Q N 1.878 121.674 119.800 -0.007 0.000 2.245 191 Q HA 0.502 4.842 4.340 -0.000 0.000 0.256 191 Q C -0.406 175.655 176.000 0.102 0.000 0.942 191 Q CA -0.567 55.265 55.803 0.048 0.000 0.896 191 Q CB 1.762 30.546 28.738 0.077 0.000 1.272 191 Q HN 0.568 nan 8.270 nan 0.000 0.442 192 S N 2.093 117.859 115.700 0.110 0.000 2.576 192 S HA 0.462 4.932 4.470 -0.000 0.000 0.276 192 S C -0.027 174.724 174.600 0.252 0.000 1.339 192 S CA -0.495 57.810 58.200 0.176 0.000 1.039 192 S CB 0.561 63.836 63.200 0.125 0.000 0.902 192 S HN 0.492 nan 8.310 nan 0.000 0.516 193 I N 2.222 123.002 120.570 0.350 0.000 2.447 193 I HA 0.339 4.508 4.170 -0.000 0.000 0.287 193 I C -0.581 175.732 176.117 0.326 0.000 1.023 193 I CA -0.385 61.097 61.300 0.304 0.000 1.083 193 I CB 2.106 40.222 38.000 0.193 0.000 1.245 193 I HN 0.676 nan 8.210 nan 0.000 0.434 194 T N 4.396 119.146 114.554 0.327 0.000 2.886 194 T HA 0.333 4.682 4.350 -0.000 0.000 0.292 194 T C -0.363 174.405 174.700 0.114 0.000 1.012 194 T CA -0.483 61.746 62.100 0.216 0.000 0.982 194 T CB 1.547 70.485 68.868 0.117 0.000 1.018 194 T HN 0.727 nan 8.240 nan 0.000 0.451 195 c N 3.092 121.580 118.600 -0.187 0.000 2.330 195 c HA 0.666 5.236 4.570 -0.000 0.000 0.344 195 c C 0.042 173.912 174.090 -0.366 0.000 1.273 195 c CA -1.220 54.685 56.329 -0.707 0.000 1.879 195 c CB -0.422 41.437 42.510 -1.084 0.000 2.376 195 c HN 0.764 nan 8.230 nan 0.000 0.534 196 N N 2.720 121.207 118.700 -0.355 0.000 2.469 196 N HA 0.461 5.201 4.740 -0.000 0.000 0.253 196 N C -0.970 174.406 175.510 -0.223 0.000 0.970 196 N CA -0.199 52.725 53.050 -0.210 0.000 0.940 196 N CB 1.928 40.332 38.487 -0.138 0.000 1.128 196 N HN 0.632 nan 8.380 nan 0.000 0.503 197 V N 1.017 120.822 119.914 -0.182 0.000 2.513 197 V HA 0.751 4.871 4.120 -0.000 0.000 0.299 197 V C -0.036 175.980 176.094 -0.130 0.000 1.035 197 V CA -0.830 61.364 62.300 -0.177 0.000 0.889 197 V CB 1.515 33.228 31.823 -0.184 0.000 0.988 197 V HN 0.753 nan 8.190 nan 0.000 0.440 198 A N 2.827 125.570 122.820 -0.128 0.000 2.371 198 A HA 0.708 5.028 4.320 -0.000 0.000 0.311 198 A C -0.807 176.735 177.584 -0.070 0.000 1.068 198 A CA -0.498 51.486 52.037 -0.090 0.000 0.744 198 A CB 1.040 19.989 19.000 -0.085 0.000 1.239 198 A HN 0.993 nan 8.150 nan 0.000 0.435 199 H N 4.411 123.384 119.070 -0.161 0.000 2.791 199 H HA 0.283 4.838 4.556 -0.001 0.000 0.272 199 H C -2.296 172.971 175.328 -0.102 0.000 1.188 199 H CA -1.905 54.039 56.048 -0.174 0.000 1.436 199 H CB 1.672 31.331 29.762 -0.172 0.000 1.467 199 H HN 0.368 nan 8.280 nan 0.000 0.500 200 P HA -0.180 nan 4.420 nan 0.000 0.216 200 P C 1.419 178.533 177.300 -0.309 0.000 1.153 200 P CA 1.975 64.932 63.100 -0.238 0.000 0.858 200 P CB 0.180 31.770 31.700 -0.182 0.000 0.789 201 A N -0.163 122.340 122.820 -0.528 0.000 1.978 201 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 201 A C 2.143 179.589 177.584 -0.231 0.000 1.170 201 A CA 2.281 54.087 52.037 -0.384 0.000 0.636 201 A CB -1.356 17.412 19.000 -0.387 0.000 0.810 201 A HN 0.377 nan 8.150 nan 0.000 0.448 202 S N -2.140 113.424 115.700 -0.227 0.000 2.540 202 S HA 0.258 4.728 4.470 -0.000 0.000 0.218 202 S C 0.575 175.174 174.600 -0.002 0.000 0.977 202 S CA 0.719 58.931 58.200 0.018 0.000 0.918 202 S CB -0.276 63.068 63.200 0.240 0.000 0.806 202 S HN 0.848 nan 8.310 nan 0.000 0.496 203 S N 0.960 116.624 115.700 -0.060 0.000 3.641 203 S HA -0.136 4.333 4.470 -0.000 0.000 0.346 203 S C 0.119 174.709 174.600 -0.016 0.000 1.074 203 S CA 0.933 59.108 58.200 -0.043 0.000 1.026 203 S CB -2.568 60.613 63.200 -0.031 0.000 0.908 203 S HN 0.759 nan 8.310 nan 0.000 0.479 204 T N 2.339 116.896 114.554 0.004 0.000 2.845 204 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 204 T C 0.201 174.891 174.700 -0.017 0.000 0.980 204 T CA -0.290 61.816 62.100 0.012 0.000 1.071 204 T CB 1.066 69.963 68.868 0.048 0.000 0.941 204 T HN 0.231 nan 8.240 nan 0.000 0.487 205 K N 2.646 123.030 120.400 -0.028 0.000 2.690 205 K HA 0.513 4.833 4.320 -0.000 0.000 0.243 205 K C -1.049 175.525 176.600 -0.043 0.000 0.982 205 K CA -0.616 55.646 56.287 -0.042 0.000 0.955 205 K CB 1.512 33.989 32.500 -0.038 0.000 1.185 205 K HN 0.523 nan 8.250 nan 0.000 0.467 206 V N -1.353 118.526 119.914 -0.059 0.000 2.876 206 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 206 V C -1.136 174.915 176.094 -0.072 0.000 1.085 206 V CA -0.886 61.380 62.300 -0.057 0.000 0.945 206 V CB 2.378 34.167 31.823 -0.058 0.000 1.017 206 V HN 0.406 nan 8.190 nan 0.000 0.428 207 D N 2.234 122.602 120.400 -0.054 0.000 2.375 207 D HA 0.604 5.244 4.640 -0.000 0.000 0.247 207 D C -0.838 175.442 176.300 -0.033 0.000 1.061 207 D CA -0.267 53.702 54.000 -0.052 0.000 0.834 207 D CB 2.318 43.103 40.800 -0.025 0.000 1.247 207 D HN 0.758 nan 8.370 nan 0.000 0.489 208 K N 1.610 121.988 120.400 -0.037 0.000 2.535 208 K HA 0.221 4.541 4.320 -0.000 0.000 0.253 208 K C -0.702 175.934 176.600 0.059 0.000 0.953 208 K CA -0.743 55.547 56.287 0.004 0.000 0.863 208 K CB 1.049 33.542 32.500 -0.012 0.000 1.111 208 K HN 0.160 nan 8.250 nan 0.000 0.431 209 K N 4.914 125.367 120.400 0.088 0.000 2.298 209 K HA 0.244 4.564 4.320 -0.000 0.000 0.280 209 K C -0.674 176.038 176.600 0.187 0.000 1.032 209 K CA -0.319 56.053 56.287 0.142 0.000 0.958 209 K CB 0.485 33.057 32.500 0.121 0.000 0.978 209 K HN 0.644 nan 8.250 nan 0.000 0.472 210 I N 6.209 126.939 120.570 0.268 0.000 2.297 210 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 210 I C -0.153 176.247 176.117 0.470 0.000 1.033 210 I CA -0.837 60.647 61.300 0.306 0.000 1.253 210 I CB 1.238 39.380 38.000 0.237 0.000 1.396 210 I HN 0.377 nan 8.210 nan 0.000 0.476 211 V N 5.101 125.225 119.914 0.350 0.000 2.834 211 V HA 0.679 4.798 4.120 -0.000 0.000 0.313 211 V C -2.364 173.969 176.094 0.398 0.000 1.060 211 V CA -2.203 60.289 62.300 0.320 0.000 0.989 211 V CB 0.822 32.739 31.823 0.156 0.000 1.041 211 V HN 0.433 nan 8.190 nan 0.000 0.459 212 P HA 0.326 nan 4.420 nan 0.000 0.270 212 P C -0.409 177.002 177.300 0.184 0.000 1.223 212 P CA -0.246 63.026 63.100 0.287 0.000 0.785 212 P CB 0.572 32.255 31.700 -0.029 0.000 0.923 213 R N 0.000 120.608 120.500 0.179 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.166 56.100 0.110 0.000 0.921 213 R CB 0.000 30.360 30.300 0.100 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535