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 3jrm_1_G DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.416 177.584 -0.280 0.000 1.274 7 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 7 A CB 0.000 18.917 19.000 -0.138 0.000 0.831 8 Y N -0.020 120.312 120.300 0.054 0.000 2.676 8 Y HA 0.305 4.855 4.550 -0.000 0.000 0.331 8 Y C 1.407 177.389 175.900 0.136 0.000 1.128 8 Y CA 0.408 58.571 58.100 0.106 0.000 1.360 8 Y CB 0.367 38.932 38.460 0.175 0.000 1.176 8 Y HN 0.570 nan 8.280 nan 0.000 0.518 9 D N -1.254 119.237 120.400 0.151 0.000 2.486 9 D HA 0.113 4.753 4.640 0.000 0.000 0.243 9 D C 1.645 178.000 176.300 0.092 0.000 1.146 9 D CA 0.394 54.465 54.000 0.119 0.000 0.821 9 D CB 0.641 41.496 40.800 0.092 0.000 1.201 9 D HN -0.056 nan 8.370 nan 0.000 0.525 10 R N 0.101 120.635 120.500 0.057 0.000 2.446 10 R HA 0.558 4.898 4.340 0.000 0.000 0.254 10 R C -0.163 176.149 176.300 0.020 0.000 0.918 10 R CA -0.014 56.114 56.100 0.046 0.000 1.069 10 R CB 1.031 31.343 30.300 0.019 0.000 1.194 10 R HN 0.048 nan 8.270 nan 0.000 0.534 11 A N 0.737 123.559 122.820 0.002 0.000 2.408 11 A HA 0.392 4.712 4.320 0.000 0.000 0.295 11 A C 0.555 178.107 177.584 -0.053 0.000 1.040 11 A CA -0.601 51.423 52.037 -0.021 0.000 0.707 11 A CB 1.032 20.018 19.000 -0.022 0.000 1.235 11 A HN 0.029 nan 8.150 nan 0.000 0.418 12 I N 2.496 123.028 120.570 -0.064 0.000 2.502 12 I HA -0.178 3.992 4.170 0.000 0.000 0.258 12 I C 2.219 178.239 176.117 -0.162 0.000 1.172 12 I CA 2.701 63.939 61.300 -0.103 0.000 1.430 12 I CB 0.134 38.089 38.000 -0.075 0.000 1.086 12 I HN 0.731 nan 8.210 nan 0.000 0.440 13 T N -3.257 111.215 114.554 -0.136 0.000 3.122 13 T HA 0.256 4.606 4.350 0.000 0.000 0.250 13 T C 0.435 175.040 174.700 -0.157 0.000 1.067 13 T CA -0.210 61.792 62.100 -0.165 0.000 0.966 13 T CB -0.546 68.260 68.868 -0.104 0.000 1.002 13 T HN -0.068 nan 8.240 nan 0.000 0.542 14 V N 2.329 122.162 119.914 -0.135 0.000 2.370 14 V HA 0.473 4.593 4.120 0.000 0.000 0.283 14 V C -0.491 175.560 176.094 -0.072 0.000 1.023 14 V CA -1.159 61.126 62.300 -0.026 0.000 0.857 14 V CB 0.539 32.396 31.823 0.057 0.000 0.985 14 V HN 0.341 nan 8.190 nan 0.000 0.443 15 F N 3.112 123.082 119.950 0.033 0.000 2.399 15 F HA 0.375 4.902 4.527 -0.000 0.000 0.342 15 F C 1.224 177.045 175.800 0.036 0.000 1.106 15 F CA 0.168 58.161 58.000 -0.010 0.000 1.196 15 F CB 1.401 40.375 39.000 -0.043 0.000 1.163 15 F HN 0.604 nan 8.300 nan 0.000 0.547 16 S N 2.998 118.795 115.700 0.162 0.000 2.600 16 S HA 0.242 4.712 4.470 0.000 0.000 0.265 16 S C -1.913 172.598 174.600 -0.150 0.000 1.325 16 S CA -1.026 57.137 58.200 -0.062 0.000 1.002 16 S CB 1.023 64.261 63.200 0.063 0.000 0.921 16 S HN 0.406 nan 8.310 nan 0.000 0.554 17 P HA -0.038 nan 4.420 nan 0.000 0.221 17 P C 0.286 177.512 177.300 -0.122 0.000 1.145 17 P CA 1.038 64.013 63.100 -0.209 0.000 0.795 17 P CB -0.079 31.474 31.700 -0.244 0.000 0.775 18 D N -1.606 118.736 120.400 -0.096 0.000 2.340 18 D HA 0.110 4.750 4.640 0.000 0.000 0.220 18 D C 1.182 177.437 176.300 -0.075 0.000 1.039 18 D CA 0.711 54.671 54.000 -0.067 0.000 0.866 18 D CB -0.188 40.593 40.800 -0.033 0.000 0.913 18 D HN 0.154 nan 8.370 nan 0.000 0.523 19 G N 1.791 110.553 108.800 -0.064 0.000 2.204 19 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 19 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 19 G C -0.004 174.955 174.900 0.098 0.000 1.062 19 G CA -0.401 44.677 45.100 -0.037 0.000 0.798 19 G HN 0.257 nan 8.290 nan 0.000 0.496 20 R N -1.152 119.344 120.500 -0.007 0.000 2.732 20 R HA 0.743 5.083 4.340 0.000 0.000 0.278 20 R C -0.002 176.085 176.300 -0.354 0.000 0.976 20 R CA -0.912 55.013 56.100 -0.292 0.000 0.963 20 R CB 1.322 31.175 30.300 -0.745 0.000 1.150 20 R HN 0.163 nan 8.270 nan 0.000 0.478 21 L N 3.081 124.040 121.223 -0.440 0.000 2.408 21 L HA 0.284 4.624 4.340 0.000 0.000 0.257 21 L C 0.141 176.775 176.870 -0.392 0.000 1.053 21 L CA -0.268 54.328 54.840 -0.406 0.000 0.922 21 L CB 0.624 42.459 42.059 -0.374 0.000 1.261 21 L HN 0.656 nan 8.230 nan 0.000 0.458 22 F N 0.414 120.203 119.950 -0.268 0.000 2.186 22 F HA -0.184 4.344 4.527 0.000 0.000 0.299 22 F C 2.478 177.798 175.800 -0.800 0.000 1.090 22 F CA 1.076 58.772 58.000 -0.507 0.000 1.307 22 F CB -0.093 38.599 39.000 -0.514 0.000 1.019 22 F HN 0.474 nan 8.300 nan 0.000 0.489 23 Q N 0.435 120.023 119.800 -0.353 0.000 2.135 23 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 23 Q C 2.188 178.120 176.000 -0.113 0.000 0.981 23 Q CA 1.581 57.243 55.803 -0.236 0.000 0.856 23 Q CB -0.500 28.185 28.738 -0.089 0.000 0.902 23 Q HN 0.274 nan 8.270 nan 0.000 0.425 24 V N 0.373 120.214 119.914 -0.122 0.000 2.358 24 V HA -0.230 3.890 4.120 0.000 0.000 0.246 24 V C 1.924 178.014 176.094 -0.006 0.000 1.047 24 V CA 2.094 64.363 62.300 -0.051 0.000 1.035 24 V CB -0.502 31.277 31.823 -0.074 0.000 0.658 24 V HN 0.412 nan 8.190 nan 0.000 0.452 25 E N -1.035 119.137 120.200 -0.046 0.000 2.204 25 E HA -0.179 4.171 4.350 0.000 0.000 0.194 25 E C 2.090 178.836 176.600 0.243 0.000 0.989 25 E CA 1.309 57.749 56.400 0.065 0.000 0.824 25 E CB -0.169 29.568 29.700 0.063 0.000 0.756 25 E HN 0.747 nan 8.360 nan 0.000 0.477 26 Y N 0.010 120.367 120.300 0.096 0.000 2.263 26 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 26 Y C 2.571 178.502 175.900 0.052 0.000 1.130 26 Y CA -0.042 58.102 58.100 0.074 0.000 1.179 26 Y CB -0.015 38.488 38.460 0.071 0.000 0.998 26 Y HN 0.093 nan 8.280 nan 0.000 0.532 27 A N 0.900 123.845 122.820 0.208 0.000 1.940 27 A HA -0.258 4.062 4.320 0.000 0.000 0.219 27 A C 2.060 179.712 177.584 0.112 0.000 1.176 27 A CA 1.761 53.877 52.037 0.131 0.000 0.631 27 A CB -0.633 18.425 19.000 0.097 0.000 0.814 27 A HN 0.386 nan 8.150 nan 0.000 0.446 28 R N -0.492 120.077 120.500 0.114 0.000 2.152 28 R HA -0.079 4.261 4.340 0.000 0.000 0.232 28 R C 1.862 178.214 176.300 0.087 0.000 1.117 28 R CA 1.223 57.378 56.100 0.092 0.000 0.981 28 R CB -0.087 30.266 30.300 0.089 0.000 0.870 28 R HN 0.507 nan 8.270 nan 0.000 0.451 29 E N 0.113 120.378 120.200 0.108 0.000 2.208 29 E HA -0.099 4.251 4.350 0.000 0.000 0.193 29 E C 1.919 178.547 176.600 0.047 0.000 0.988 29 E CA 1.046 57.489 56.400 0.073 0.000 0.828 29 E CB -0.122 29.616 29.700 0.063 0.000 0.763 29 E HN 0.350 nan 8.360 nan 0.000 0.478 30 A N 1.154 124.007 122.820 0.055 0.000 1.940 30 A HA -0.162 4.158 4.320 0.000 0.000 0.219 30 A C 2.570 180.171 177.584 0.029 0.000 1.176 30 A CA 1.482 53.542 52.037 0.039 0.000 0.631 30 A CB -0.646 18.383 19.000 0.049 0.000 0.814 30 A HN 0.145 nan 8.150 nan 0.000 0.446 31 V N 0.055 119.990 119.914 0.034 0.000 2.407 31 V HA -0.268 3.852 4.120 0.000 0.000 0.248 31 V C 2.295 178.395 176.094 0.010 0.000 1.055 31 V CA 2.264 64.576 62.300 0.021 0.000 1.049 31 V CB -0.723 31.115 31.823 0.024 0.000 0.662 31 V HN 0.553 nan 8.190 nan 0.000 0.455 32 K N 0.249 120.658 120.400 0.015 0.000 2.280 32 K HA -0.132 4.188 4.320 0.000 0.000 0.202 32 K C 1.923 178.523 176.600 0.000 0.000 1.047 32 K CA 0.987 57.279 56.287 0.008 0.000 0.942 32 K CB -0.160 32.349 32.500 0.014 0.000 0.739 32 K HN 0.477 nan 8.250 nan 0.000 0.457 33 K N 0.610 121.011 120.400 0.001 0.000 2.486 33 K HA 0.016 4.336 4.320 0.000 0.000 0.194 33 K C 0.997 177.592 176.600 -0.008 0.000 1.033 33 K CA 0.174 56.458 56.287 -0.004 0.000 1.004 33 K CB 0.307 32.806 32.500 -0.002 0.000 0.798 33 K HN 0.100 nan 8.250 nan 0.000 0.495 34 G N 1.372 110.166 108.800 -0.010 0.000 2.507 34 G HA2 0.160 4.120 3.960 0.000 0.000 0.271 34 G HA3 0.160 4.120 3.960 0.000 0.000 0.271 34 G C -0.158 174.727 174.900 -0.024 0.000 1.189 34 G CA -0.584 44.505 45.100 -0.018 0.000 0.859 34 G HN 0.165 nan 8.290 nan 0.000 0.542 35 S N 0.033 115.715 115.700 -0.030 0.000 2.592 35 S HA 0.388 4.858 4.470 0.000 0.000 0.271 35 S C 0.497 175.070 174.600 -0.044 0.000 1.326 35 S CA -0.451 57.728 58.200 -0.035 0.000 1.024 35 S CB 0.958 64.137 63.200 -0.035 0.000 0.921 35 S HN 0.575 nan 8.310 nan 0.000 0.527 36 T N 2.338 116.863 114.554 -0.049 0.000 2.919 36 T HA 0.567 4.917 4.350 0.000 0.000 0.302 36 T C 0.247 174.905 174.700 -0.070 0.000 1.031 36 T CA 0.124 62.188 62.100 -0.059 0.000 1.127 36 T CB 0.590 69.421 68.868 -0.063 0.000 0.952 36 T HN 1.074 nan 8.240 nan 0.000 0.540 37 A N 2.222 124.995 122.820 -0.078 0.000 2.527 37 A HA 0.904 5.224 4.320 0.000 0.000 0.293 37 A C -1.233 176.293 177.584 -0.096 0.000 1.117 37 A CA -1.009 50.976 52.037 -0.087 0.000 0.723 37 A CB 1.268 20.215 19.000 -0.088 0.000 1.313 37 A HN 0.900 nan 8.150 nan 0.000 0.411 38 L N -2.123 119.042 121.223 -0.097 0.000 2.568 38 L HA 1.030 5.370 4.340 0.000 0.000 0.257 38 L C -0.225 176.597 176.870 -0.080 0.000 1.024 38 L CA -0.246 54.534 54.840 -0.100 0.000 0.854 38 L CB 1.642 43.642 42.059 -0.099 0.000 1.460 38 L HN 1.276 nan 8.230 nan 0.000 0.409 39 G N 1.093 109.846 108.800 -0.077 0.000 2.659 39 G HA2 0.760 4.720 3.960 0.000 0.000 0.296 39 G HA3 0.760 4.720 3.960 0.000 0.000 0.296 39 G C -1.331 173.552 174.900 -0.029 0.000 1.369 39 G CA -0.633 44.449 45.100 -0.029 0.000 0.937 39 G HN 1.102 nan 8.290 nan 0.000 0.485 40 M N 0.220 119.846 119.600 0.043 0.000 2.421 40 M HA 0.607 5.087 4.480 0.000 0.000 0.287 40 M C -1.248 175.159 176.300 0.178 0.000 1.183 40 M CA -1.051 54.287 55.300 0.064 0.000 0.916 40 M CB 2.478 35.143 32.600 0.108 0.000 1.701 40 M HN 0.219 nan 8.290 nan 0.000 0.470 41 K N 2.641 123.129 120.400 0.147 0.000 2.270 41 K HA 0.561 4.881 4.320 0.000 0.000 0.276 41 K C -1.008 175.782 176.600 0.316 0.000 1.023 41 K CA 0.028 56.394 56.287 0.131 0.000 0.955 41 K CB 0.727 33.269 32.500 0.070 0.000 0.975 41 K HN 0.651 nan 8.250 nan 0.000 0.471 42 F N -1.274 118.744 119.950 0.112 0.000 2.849 42 F HA 0.619 5.146 4.527 0.000 0.000 0.341 42 F C -0.707 175.124 175.800 0.053 0.000 1.185 42 F CA -1.636 56.417 58.000 0.088 0.000 1.007 42 F CB 0.228 39.272 39.000 0.074 0.000 1.454 42 F HN 0.398 nan 8.300 nan 0.000 0.518 43 A N 1.373 124.409 122.820 0.361 0.000 2.526 43 A HA 0.177 4.497 4.320 0.000 0.000 0.267 43 A C 0.272 177.850 177.584 -0.010 0.000 1.095 43 A CA 0.635 52.769 52.037 0.161 0.000 0.775 43 A CB -2.013 17.113 19.000 0.210 0.000 1.036 43 A HN 0.934 nan 8.150 nan 0.000 0.510 44 N N 0.209 118.839 118.700 -0.117 0.000 2.721 44 N HA -0.175 4.565 4.740 0.000 0.000 0.249 44 N C 0.272 175.574 175.510 -0.347 0.000 1.072 44 N CA 1.365 54.320 53.050 -0.159 0.000 0.710 44 N CB -0.804 37.653 38.487 -0.049 0.000 0.993 44 N HN 1.330 nan 8.380 nan 0.000 0.547 45 G N -2.022 106.352 108.800 -0.711 0.000 2.488 45 G HA2 0.647 4.607 3.960 0.000 0.000 0.301 45 G HA3 0.647 4.607 3.960 0.000 0.000 0.301 45 G C -1.819 172.474 174.900 -1.010 0.000 1.339 45 G CA -0.019 44.472 45.100 -1.015 0.000 0.803 45 G HN 0.445 nan 8.290 nan 0.000 0.482 46 V N -0.417 119.137 119.914 -0.601 0.000 3.120 46 V HA 0.817 4.937 4.120 0.000 0.000 0.303 46 V C -1.563 174.631 176.094 0.167 0.000 1.238 46 V CA -0.457 61.766 62.300 -0.130 0.000 1.008 46 V CB 1.957 33.751 31.823 -0.049 0.000 1.064 46 V HN 1.620 nan 8.190 nan 0.000 0.434 47 L N 3.979 125.360 121.223 0.263 0.000 2.341 47 L HA 0.883 5.223 4.340 0.000 0.000 0.254 47 L C -1.646 175.293 176.870 0.114 0.000 1.040 47 L CA -0.724 54.246 54.840 0.216 0.000 0.837 47 L CB 2.095 44.262 42.059 0.180 0.000 1.425 47 L HN 0.559 nan 8.230 nan 0.000 0.414 48 L N 1.690 122.946 121.223 0.055 0.000 2.408 48 L HA 0.682 5.022 4.340 0.000 0.000 0.268 48 L C -1.088 175.726 176.870 -0.094 0.000 0.986 48 L CA -0.456 54.379 54.840 -0.008 0.000 0.820 48 L CB 2.288 44.352 42.059 0.009 0.000 1.303 48 L HN 0.590 nan 8.230 nan 0.000 0.411 49 I N 1.424 121.929 120.570 -0.109 0.000 2.533 49 I HA 0.406 4.576 4.170 0.000 0.000 0.290 49 I C -0.498 175.552 176.117 -0.111 0.000 1.056 49 I CA -0.360 60.855 61.300 -0.141 0.000 1.057 49 I CB 2.278 40.181 38.000 -0.162 0.000 1.240 49 I HN 0.464 nan 8.210 nan 0.000 0.423 50 S N 3.901 119.539 115.700 -0.104 0.000 2.561 50 S HA 0.322 4.792 4.470 0.000 0.000 0.303 50 S C -0.902 173.652 174.600 -0.077 0.000 1.110 50 S CA -0.647 57.501 58.200 -0.087 0.000 1.034 50 S CB 1.247 64.399 63.200 -0.080 0.000 1.010 50 S HN 0.614 nan 8.310 nan 0.000 0.482 51 D N 2.960 123.317 120.400 -0.071 0.000 2.399 51 D HA 0.240 4.880 4.640 0.000 0.000 0.241 51 D C -0.561 175.710 176.300 -0.049 0.000 1.133 51 D CA 0.320 54.285 54.000 -0.059 0.000 0.890 51 D CB 0.596 41.362 40.800 -0.057 0.000 1.201 51 D HN 0.573 nan 8.370 nan 0.000 0.432 52 K N 1.982 122.359 120.400 -0.039 0.000 2.535 52 K HA 0.251 4.571 4.320 0.000 0.000 0.253 52 K C -0.496 176.088 176.600 -0.026 0.000 0.953 52 K CA -0.966 55.301 56.287 -0.032 0.000 0.863 52 K CB 1.250 33.733 32.500 -0.028 0.000 1.111 52 K HN 0.226 nan 8.250 nan 0.000 0.431 53 K N 1.779 122.164 120.400 -0.025 0.000 2.062 53 K HA 0.050 4.370 4.320 0.000 0.000 0.251 53 K C -0.220 176.370 176.600 -0.016 0.000 1.113 53 K CA -0.406 55.869 56.287 -0.020 0.000 1.096 53 K CB -0.447 32.042 32.500 -0.019 0.000 1.099 53 K HN 0.205 nan 8.250 nan 0.000 0.350 54 V N 3.611 123.516 119.914 -0.014 0.000 2.686 54 V HA 0.121 4.241 4.120 0.000 0.000 0.295 54 V C 0.793 176.881 176.094 -0.009 0.000 1.055 54 V CA -0.498 61.796 62.300 -0.011 0.000 1.050 54 V CB 0.501 32.319 31.823 -0.008 0.000 0.984 54 V HN 0.947 nan 8.190 nan 0.000 0.482 55 R N 1.267 121.762 120.500 -0.007 0.000 2.518 55 R HA 0.552 4.892 4.340 0.000 0.000 0.419 55 R C -0.143 176.154 176.300 -0.005 0.000 0.902 55 R CA 0.171 56.266 56.100 -0.007 0.000 1.146 55 R CB 0.542 30.837 30.300 -0.008 0.000 1.652 55 R HN 0.675 nan 8.270 nan 0.000 0.555 56 S N 0.475 116.172 115.700 -0.004 0.000 2.884 56 S HA 0.021 4.491 4.470 0.000 0.000 0.274 56 S C -0.247 174.351 174.600 -0.003 0.000 0.782 56 S CA -0.550 57.648 58.200 -0.003 0.000 0.854 56 S CB 0.331 63.529 63.200 -0.003 0.000 1.076 56 S HN 0.519 nan 8.310 nan 0.000 0.525 57 R N 3.397 123.896 120.500 -0.002 0.000 2.236 57 R HA 0.213 4.553 4.340 0.000 0.000 0.208 57 R C 1.472 177.771 176.300 -0.001 0.000 1.036 57 R CA 1.013 57.113 56.100 -0.001 0.000 1.001 57 R CB -0.493 29.807 30.300 -0.000 0.000 0.896 57 R HN 0.593 nan 8.270 nan 0.000 0.464 58 L N 0.916 122.139 121.223 -0.001 0.000 2.395 58 L HA 0.121 4.461 4.340 0.000 0.000 0.218 58 L C 1.001 177.870 176.870 -0.001 0.000 1.130 58 L CA 0.121 54.961 54.840 -0.001 0.000 0.826 58 L CB -0.217 41.841 42.059 -0.001 0.000 0.941 58 L HN 0.154 nan 8.230 nan 0.000 0.451 59 I N 0.626 121.195 120.570 -0.002 0.000 2.696 59 I HA 0.001 4.171 4.170 0.000 0.000 0.284 59 I C 0.734 176.850 176.117 -0.002 0.000 1.129 59 I CA 0.190 61.489 61.300 -0.002 0.000 1.410 59 I CB 0.719 38.717 38.000 -0.004 0.000 1.399 59 I HN 0.064 nan 8.210 nan 0.000 0.579 60 E N 5.459 125.658 120.200 -0.002 0.000 2.152 60 E HA 0.025 4.375 4.350 0.000 0.000 0.285 60 E C 0.671 177.270 176.600 -0.002 0.000 1.043 60 E CA -0.185 56.214 56.400 -0.001 0.000 0.839 60 E CB 1.456 31.155 29.700 -0.001 0.000 1.069 60 E HN 0.457 nan 8.360 nan 0.000 0.399 61 Q N 4.440 124.239 119.800 -0.001 0.000 1.994 61 Q HA -0.158 4.182 4.340 0.000 0.000 0.198 61 Q C 1.001 177.000 176.000 -0.002 0.000 0.976 61 Q CA 1.622 57.424 55.803 -0.002 0.000 0.828 61 Q CB 0.020 28.759 28.738 0.000 0.000 0.894 61 Q HN 0.468 nan 8.270 nan 0.000 0.432 62 N N 0.554 119.255 118.700 0.001 0.000 2.334 62 N HA -0.105 4.635 4.740 0.000 0.000 0.187 62 N C 1.269 176.778 175.510 -0.001 0.000 1.016 62 N CA 1.091 54.142 53.050 0.002 0.000 0.879 62 N CB -0.488 38.002 38.487 0.005 0.000 0.965 62 N HN 0.071 nan 8.380 nan 0.000 0.438 63 S N 0.170 115.868 115.700 -0.003 0.000 2.218 63 S HA 0.351 4.821 4.470 0.000 0.000 0.225 63 S C -0.031 174.563 174.600 -0.009 0.000 1.243 63 S CA -0.574 57.623 58.200 -0.006 0.000 1.057 63 S CB -0.250 62.947 63.200 -0.004 0.000 0.985 63 S HN 0.191 nan 8.310 nan 0.000 0.434 64 I N 2.331 122.895 120.570 -0.010 0.000 3.252 64 I HA 0.048 4.218 4.170 0.000 0.000 0.331 64 I C 0.216 176.322 176.117 -0.018 0.000 1.237 64 I CA 0.561 61.853 61.300 -0.014 0.000 1.436 64 I CB -1.447 36.546 38.000 -0.011 0.000 1.338 64 I HN 0.499 nan 8.210 nan 0.000 0.512 65 E N 5.070 125.255 120.200 -0.024 0.000 2.375 65 E HA 0.428 4.778 4.350 0.000 0.000 0.280 65 E C -0.668 175.906 176.600 -0.044 0.000 0.972 65 E CA -1.045 55.336 56.400 -0.031 0.000 0.782 65 E CB 1.491 31.174 29.700 -0.028 0.000 1.229 65 E HN 0.443 nan 8.360 nan 0.000 0.439 66 K N 1.150 121.518 120.400 -0.052 0.000 2.243 66 K HA 0.227 4.547 4.320 0.000 0.000 0.201 66 K C 0.808 177.356 176.600 -0.086 0.000 1.051 66 K CA 0.439 56.686 56.287 -0.066 0.000 0.970 66 K CB 0.075 32.536 32.500 -0.066 0.000 0.755 66 K HN 0.515 nan 8.250 nan 0.000 0.465 67 I N 2.941 123.459 120.570 -0.086 0.000 2.441 67 I HA 0.019 4.189 4.170 0.000 0.000 0.287 67 I C -0.008 176.042 176.117 -0.112 0.000 1.049 67 I CA 0.094 61.328 61.300 -0.110 0.000 1.381 67 I CB 0.726 38.664 38.000 -0.104 0.000 1.409 67 I HN 0.028 nan 8.210 nan 0.000 0.523 68 Q N 6.769 126.487 119.800 -0.137 0.000 2.304 68 Q HA 0.491 4.831 4.340 0.000 0.000 0.270 68 Q C -0.815 175.094 176.000 -0.153 0.000 1.035 68 Q CA -0.843 54.889 55.803 -0.118 0.000 0.781 68 Q CB 3.108 31.792 28.738 -0.091 0.000 1.261 68 Q HN 0.579 nan 8.270 nan 0.000 0.444 69 L N 3.241 124.374 121.223 -0.150 0.000 2.410 69 L HA 0.085 4.425 4.340 0.000 0.000 0.273 69 L C 1.278 178.104 176.870 -0.073 0.000 1.152 69 L CA -0.171 54.569 54.840 -0.167 0.000 0.855 69 L CB 0.355 42.330 42.059 -0.141 0.000 1.129 69 L HN 0.571 nan 8.230 nan 0.000 0.463 70 I N 1.015 121.567 120.570 -0.030 0.000 2.731 70 I HA 0.019 4.189 4.170 0.000 0.000 0.260 70 I C 0.742 176.882 176.117 0.039 0.000 1.138 70 I CA 0.974 62.299 61.300 0.041 0.000 1.461 70 I CB -0.853 37.226 38.000 0.132 0.000 1.128 70 I HN 0.724 nan 8.210 nan 0.000 0.438 71 D N -1.284 119.144 120.400 0.046 0.000 3.158 71 D HA 0.072 4.712 4.640 0.000 0.000 0.314 71 D C 0.296 176.598 176.300 0.004 0.000 1.308 71 D CA -0.376 53.650 54.000 0.043 0.000 1.001 71 D CB 0.258 41.117 40.800 0.099 0.000 1.389 71 D HN -0.296 nan 8.370 nan 0.000 0.595 72 D N -1.512 118.843 120.400 -0.075 0.000 2.312 72 D HA -0.017 4.623 4.640 0.000 0.000 0.211 72 D C 0.528 176.631 176.300 -0.328 0.000 0.964 72 D CA 1.074 54.896 54.000 -0.297 0.000 0.877 72 D CB 0.005 40.445 40.800 -0.601 0.000 0.924 72 D HN 0.378 nan 8.370 nan 0.000 0.515 73 Y N -0.676 119.752 120.300 0.213 0.000 2.481 73 Y HA 0.290 4.840 4.550 0.000 0.000 0.247 73 Y C 0.071 176.181 175.900 0.350 0.000 1.151 73 Y CA -0.325 57.921 58.100 0.242 0.000 1.238 73 Y CB 1.190 39.722 38.460 0.121 0.000 1.179 73 Y HN -0.328 nan 8.280 nan 0.000 0.524 74 V N 0.277 120.444 119.914 0.421 0.000 2.777 74 V HA 0.830 4.950 4.120 0.000 0.000 0.306 74 V C -0.577 175.568 176.094 0.085 0.000 1.112 74 V CA -1.166 61.339 62.300 0.343 0.000 0.917 74 V CB 1.454 33.431 31.823 0.256 0.000 1.018 74 V HN 0.088 nan 8.190 nan 0.000 0.426 75 A N 3.100 125.917 122.820 -0.005 0.000 2.479 75 A HA 1.085 5.405 4.320 0.000 0.000 0.296 75 A C -0.553 176.981 177.584 -0.084 0.000 1.121 75 A CA -0.238 51.650 52.037 -0.248 0.000 0.743 75 A CB 2.127 20.669 19.000 -0.763 0.000 1.323 75 A HN 1.809 nan 8.150 nan 0.000 0.415 76 A N -0.115 122.587 122.820 -0.196 0.000 2.475 76 A HA 0.766 5.086 4.320 0.000 0.000 0.301 76 A C -0.655 176.768 177.584 -0.269 0.000 1.059 76 A CA -0.202 51.622 52.037 -0.356 0.000 0.710 76 A CB 1.324 19.936 19.000 -0.647 0.000 1.288 76 A HN 2.071 nan 8.150 nan 0.000 0.408 77 V N -0.408 119.347 119.914 -0.264 0.000 2.715 77 V HA 0.940 5.060 4.120 0.000 0.000 0.310 77 V C 0.089 176.060 176.094 -0.205 0.000 1.054 77 V CA -0.087 62.098 62.300 -0.191 0.000 0.928 77 V CB 1.187 32.928 31.823 -0.137 0.000 1.007 77 V HN 1.348 nan 8.190 nan 0.000 0.437 78 T N -0.428 114.035 114.554 -0.152 0.000 2.916 78 T HA 0.813 5.163 4.350 0.000 0.000 0.292 78 T C -0.402 174.247 174.700 -0.085 0.000 1.064 78 T CA -0.519 61.505 62.100 -0.127 0.000 1.011 78 T CB 1.861 70.660 68.868 -0.114 0.000 1.152 78 T HN 1.289 nan 8.240 nan 0.000 0.510 79 S N -0.242 115.420 115.700 -0.063 0.000 2.572 79 S HA 0.798 5.268 4.470 0.000 0.000 0.274 79 S C -0.022 174.565 174.600 -0.021 0.000 1.150 79 S CA 0.560 58.735 58.200 -0.041 0.000 0.944 79 S CB 0.764 63.939 63.200 -0.042 0.000 1.071 79 S HN 2.085 nan 8.310 nan 0.000 0.479 80 G N 2.893 111.687 108.800 -0.011 0.000 2.236 80 G HA2 0.035 3.995 3.960 0.000 0.000 0.231 80 G HA3 0.035 3.995 3.960 0.000 0.000 0.231 80 G C -1.465 173.440 174.900 0.009 0.000 1.334 80 G CA -0.702 44.401 45.100 0.006 0.000 1.137 80 G HN 0.939 nan 8.290 nan 0.000 0.482 81 L N 2.070 123.307 121.223 0.024 0.000 2.562 81 L HA 0.149 4.489 4.340 0.000 0.000 0.271 81 L C 2.400 179.283 176.870 0.022 0.000 1.167 81 L CA 0.134 54.989 54.840 0.026 0.000 0.917 81 L CB 0.881 42.964 42.059 0.040 0.000 1.187 81 L HN 0.719 nan 8.230 nan 0.000 0.482 82 V N 1.676 121.597 119.914 0.012 0.000 2.287 82 V HA -0.289 3.831 4.120 0.000 0.000 0.248 82 V C 2.333 178.436 176.094 0.016 0.000 1.053 82 V CA 1.788 64.092 62.300 0.006 0.000 1.027 82 V CB -1.108 30.715 31.823 0.000 0.000 0.646 82 V HN 0.916 nan 8.190 nan 0.000 0.447 83 A N 0.688 123.523 122.820 0.024 0.000 1.902 83 A HA -0.244 4.076 4.320 0.000 0.000 0.217 83 A C 1.894 179.512 177.584 0.057 0.000 1.181 83 A CA 2.153 54.210 52.037 0.034 0.000 0.623 83 A CB -0.970 18.050 19.000 0.033 0.000 0.818 83 A HN 0.569 nan 8.150 nan 0.000 0.443 84 D N 0.141 120.588 120.400 0.079 0.000 2.116 84 D HA -0.104 4.536 4.640 0.000 0.000 0.193 84 D C 2.221 178.570 176.300 0.082 0.000 0.998 84 D CA 1.703 55.792 54.000 0.148 0.000 0.836 84 D CB -0.449 40.464 40.800 0.188 0.000 0.951 84 D HN 0.434 nan 8.370 nan 0.000 0.449 85 A N 0.576 123.414 122.820 0.031 0.000 1.908 85 A HA -0.231 4.090 4.320 0.000 0.000 0.218 85 A C 2.174 179.746 177.584 -0.019 0.000 1.181 85 A CA 1.833 53.859 52.037 -0.019 0.000 0.627 85 A CB -0.556 18.427 19.000 -0.028 0.000 0.818 85 A HN 0.153 nan 8.150 nan 0.000 0.445 86 R N -0.470 120.032 120.500 0.003 0.000 2.081 86 R HA -0.094 4.246 4.340 0.000 0.000 0.235 86 R C 1.930 178.241 176.300 0.019 0.000 1.131 86 R CA 1.747 57.850 56.100 0.006 0.000 0.960 86 R CB -0.393 29.915 30.300 0.014 0.000 0.856 86 R HN 0.312 nan 8.270 nan 0.000 0.436 87 V N 1.283 121.218 119.914 0.035 0.000 2.407 87 V HA -0.235 3.885 4.120 0.000 0.000 0.248 87 V C 2.308 178.415 176.094 0.022 0.000 1.055 87 V CA 1.556 63.890 62.300 0.056 0.000 1.049 87 V CB -0.317 31.572 31.823 0.109 0.000 0.662 87 V HN 0.353 nan 8.190 nan 0.000 0.455 88 L N -0.822 120.360 121.223 -0.069 0.000 2.109 88 L HA -0.090 4.250 4.340 0.000 0.000 0.207 88 L C 2.430 179.321 176.870 0.034 0.000 1.086 88 L CA 0.836 55.598 54.840 -0.131 0.000 0.760 88 L CB -0.416 41.477 42.059 -0.276 0.000 0.910 88 L HN 0.185 nan 8.230 nan 0.000 0.437 89 V N -0.173 119.752 119.914 0.019 0.000 2.343 89 V HA -0.279 3.841 4.120 0.000 0.000 0.247 89 V C 2.048 178.185 176.094 0.071 0.000 1.051 89 V CA 1.806 64.131 62.300 0.042 0.000 1.036 89 V CB -0.493 31.323 31.823 -0.012 0.000 0.654 89 V HN 0.439 nan 8.190 nan 0.000 0.451 90 D N -0.521 119.917 120.400 0.064 0.000 2.144 90 D HA -0.193 4.447 4.640 0.000 0.000 0.199 90 D C 1.870 178.219 176.300 0.082 0.000 0.984 90 D CA 1.297 55.334 54.000 0.061 0.000 0.834 90 D CB -0.290 40.543 40.800 0.056 0.000 0.955 90 D HN 0.493 nan 8.370 nan 0.000 0.465 91 F N 1.559 121.494 119.950 -0.024 0.000 2.146 91 F HA -0.094 4.433 4.527 0.000 0.000 0.298 91 F C 2.260 178.051 175.800 -0.016 0.000 1.096 91 F CA 1.368 59.350 58.000 -0.031 0.000 1.275 91 F CB -0.037 38.921 39.000 -0.070 0.000 1.008 91 F HN -0.068 nan 8.300 nan 0.000 0.480 92 A N 0.608 123.568 122.820 0.234 0.000 1.902 92 A HA -0.191 4.129 4.320 0.000 0.000 0.217 92 A C 2.296 179.900 177.584 0.033 0.000 1.181 92 A CA 1.775 53.912 52.037 0.167 0.000 0.623 92 A CB -0.696 18.484 19.000 0.299 0.000 0.818 92 A HN 0.450 nan 8.150 nan 0.000 0.443 93 R N -0.777 119.737 120.500 0.025 0.000 2.066 93 R HA 0.012 4.352 4.340 0.000 0.000 0.232 93 R C 2.036 178.301 176.300 -0.057 0.000 1.131 93 R CA 1.522 57.620 56.100 -0.004 0.000 0.955 93 R CB -0.436 29.866 30.300 0.004 0.000 0.851 93 R HN 0.560 nan 8.270 nan 0.000 0.432 94 I N -0.019 120.485 120.570 -0.110 0.000 2.179 94 I HA -0.301 3.869 4.170 0.000 0.000 0.242 94 I C 2.562 178.557 176.117 -0.204 0.000 1.088 94 I CA 1.181 62.388 61.300 -0.156 0.000 1.357 94 I CB -0.268 37.614 38.000 -0.196 0.000 1.051 94 I HN 0.153 nan 8.210 nan 0.000 0.409 95 S N 0.261 115.775 115.700 -0.311 0.000 2.368 95 S HA -0.199 4.271 4.470 0.000 0.000 0.225 95 S C 2.217 176.737 174.600 -0.133 0.000 1.030 95 S CA 1.432 59.458 58.200 -0.291 0.000 0.999 95 S CB -0.249 62.736 63.200 -0.359 0.000 0.844 95 S HN 0.483 nan 8.310 nan 0.000 0.459 96 A N 1.246 124.014 122.820 -0.087 0.000 1.883 96 A HA -0.143 4.177 4.320 0.000 0.000 0.217 96 A C 2.196 179.770 177.584 -0.017 0.000 1.186 96 A CA 1.626 53.645 52.037 -0.031 0.000 0.624 96 A CB -0.753 18.247 19.000 0.001 0.000 0.822 96 A HN 0.549 nan 8.150 nan 0.000 0.444 97 Q N -0.374 119.407 119.800 -0.031 0.000 2.167 97 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 97 Q C 2.115 178.095 176.000 -0.034 0.000 0.970 97 Q CA 1.606 57.395 55.803 -0.022 0.000 0.855 97 Q CB -0.455 28.266 28.738 -0.028 0.000 0.911 97 Q HN 0.836 nan 8.270 nan 0.000 0.438 98 Q N 0.409 120.173 119.800 -0.060 0.000 2.084 98 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 98 Q C 1.986 177.962 176.000 -0.040 0.000 0.978 98 Q CA 1.389 57.153 55.803 -0.065 0.000 0.844 98 Q CB -0.041 28.643 28.738 -0.091 0.000 0.898 98 Q HN 0.453 nan 8.270 nan 0.000 0.426 99 E N 0.936 121.138 120.200 0.003 0.000 2.072 99 E HA -0.174 4.176 4.350 0.000 0.000 0.191 99 E C 1.667 178.334 176.600 0.113 0.000 0.985 99 E CA 0.842 57.300 56.400 0.098 0.000 0.801 99 E CB 0.205 29.973 29.700 0.114 0.000 0.750 99 E HN 0.168 nan 8.360 nan 0.000 0.452 100 K N -0.008 120.427 120.400 0.059 0.000 2.097 100 K HA -0.095 4.225 4.320 0.000 0.000 0.205 100 K C 2.107 178.720 176.600 0.022 0.000 1.050 100 K CA 1.162 57.483 56.287 0.057 0.000 0.938 100 K CB 0.075 32.602 32.500 0.045 0.000 0.718 100 K HN 0.058 nan 8.250 nan 0.000 0.442 101 V N 1.085 120.990 119.914 -0.016 0.000 2.358 101 V HA -0.218 3.902 4.120 0.000 0.000 0.246 101 V C 2.062 178.095 176.094 -0.101 0.000 1.047 101 V CA 1.976 64.248 62.300 -0.046 0.000 1.035 101 V CB -0.459 31.332 31.823 -0.052 0.000 0.658 101 V HN 0.389 nan 8.190 nan 0.000 0.452 102 T N -0.943 113.502 114.554 -0.181 0.000 2.777 102 T HA -0.128 4.222 4.350 0.000 0.000 0.266 102 T C 1.498 175.900 174.700 -0.496 0.000 1.040 102 T CA 1.749 63.598 62.100 -0.419 0.000 1.141 102 T CB -0.222 68.224 68.868 -0.703 0.000 0.868 102 T HN 0.560 nan 8.240 nan 0.000 0.444 103 Y N -0.470 119.820 120.300 -0.017 0.000 2.426 103 Y HA 0.458 5.008 4.550 0.000 0.000 0.249 103 Y C 1.978 177.869 175.900 -0.014 0.000 1.103 103 Y CA -0.212 57.879 58.100 -0.016 0.000 1.256 103 Y CB 0.358 38.806 38.460 -0.019 0.000 1.208 103 Y HN 0.292 nan 8.280 nan 0.000 0.519 104 G N 0.476 109.342 108.800 0.110 0.000 2.241 104 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 104 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 104 G C 0.336 175.276 174.900 0.066 0.000 0.998 104 G CA 0.388 45.529 45.100 0.068 0.000 0.621 104 G HN 0.697 nan 8.290 nan 0.000 0.519 105 S N -1.669 114.085 115.700 0.090 0.000 2.661 105 S HA 0.690 5.160 4.470 0.000 0.000 0.268 105 S C -1.041 173.588 174.600 0.048 0.000 1.162 105 S CA -0.401 57.828 58.200 0.049 0.000 0.817 105 S CB 1.814 65.017 63.200 0.005 0.000 1.141 105 S HN 1.066 nan 8.310 nan 0.000 0.477 106 L N 2.718 123.948 121.223 0.012 0.000 2.426 106 L HA 0.452 4.792 4.340 0.000 0.000 0.255 106 L C 0.562 177.408 176.870 -0.040 0.000 1.080 106 L CA -0.476 54.363 54.840 -0.003 0.000 0.960 106 L CB 0.626 42.697 42.059 0.022 0.000 1.326 106 L HN 0.758 nan 8.230 nan 0.000 0.441 107 V N 1.938 121.808 119.914 -0.074 0.000 2.343 107 V HA -0.130 3.990 4.120 0.000 0.000 0.247 107 V C 0.936 176.993 176.094 -0.062 0.000 1.051 107 V CA 1.355 63.606 62.300 -0.081 0.000 1.036 107 V CB -0.432 31.322 31.823 -0.115 0.000 0.654 107 V HN 0.725 nan 8.190 nan 0.000 0.451 108 N N -0.678 117.981 118.700 -0.068 0.000 2.576 108 N HA 0.316 5.056 4.740 0.000 0.000 0.269 108 N C 0.418 175.893 175.510 -0.057 0.000 1.058 108 N CA -0.253 52.771 53.050 -0.043 0.000 0.860 108 N CB 1.455 39.910 38.487 -0.054 0.000 1.249 108 N HN 0.148 nan 8.380 nan 0.000 0.525 109 I N 1.514 122.073 120.570 -0.017 0.000 2.381 109 I HA -0.278 3.892 4.170 0.000 0.000 0.255 109 I C 2.122 178.078 176.117 -0.268 0.000 1.140 109 I CA 1.076 62.339 61.300 -0.061 0.000 1.404 109 I CB 0.119 38.169 38.000 0.083 0.000 1.075 109 I HN 0.651 nan 8.210 nan 0.000 0.433 110 E N 1.137 121.168 120.200 -0.282 0.000 2.130 110 E HA -0.271 4.079 4.350 0.000 0.000 0.196 110 E C 1.735 178.089 176.600 -0.410 0.000 0.998 110 E CA 1.845 57.902 56.400 -0.572 0.000 0.806 110 E CB 0.017 29.586 29.700 -0.218 0.000 0.738 110 E HN 0.594 nan 8.360 nan 0.000 0.459 111 N N 0.158 118.713 118.700 -0.242 0.000 2.216 111 N HA -0.130 4.610 4.740 0.000 0.000 0.183 111 N C 1.685 177.079 175.510 -0.193 0.000 1.017 111 N CA 0.719 53.661 53.050 -0.180 0.000 0.861 111 N CB -0.170 38.245 38.487 -0.119 0.000 0.986 111 N HN 0.086 nan 8.380 nan 0.000 0.428 112 L N 0.842 121.933 121.223 -0.219 0.000 2.013 112 L HA -0.149 4.191 4.340 0.000 0.000 0.212 112 L C 1.756 178.411 176.870 -0.358 0.000 1.073 112 L CA 1.558 56.255 54.840 -0.238 0.000 0.753 112 L CB -0.612 41.302 42.059 -0.242 0.000 0.890 112 L HN 0.009 nan 8.230 nan 0.000 0.432 113 V N -0.297 119.286 119.914 -0.552 0.000 2.295 113 V HA -0.302 3.818 4.120 0.000 0.000 0.246 113 V C 2.607 178.493 176.094 -0.347 0.000 1.049 113 V CA 2.109 64.010 62.300 -0.666 0.000 1.024 113 V CB -0.736 30.598 31.823 -0.815 0.000 0.648 113 V HN 0.468 nan 8.190 nan 0.000 0.447 114 K N -0.167 120.064 120.400 -0.282 0.000 2.074 114 K HA -0.200 4.120 4.320 0.000 0.000 0.209 114 K C 2.386 178.940 176.600 -0.076 0.000 1.048 114 K CA 1.573 57.771 56.287 -0.149 0.000 0.926 114 K CB -0.266 32.161 32.500 -0.122 0.000 0.713 114 K HN 0.419 nan 8.250 nan 0.000 0.444 115 R N 0.377 120.844 120.500 -0.055 0.000 2.081 115 R HA -0.093 4.247 4.340 0.000 0.000 0.235 115 R C 2.319 178.687 176.300 0.113 0.000 1.131 115 R CA 1.189 57.325 56.100 0.059 0.000 0.960 115 R CB -0.362 29.991 30.300 0.088 0.000 0.856 115 R HN 0.024 nan 8.270 nan 0.000 0.436 116 V N 0.943 120.886 119.914 0.049 0.000 2.358 116 V HA -0.202 3.918 4.120 0.000 0.000 0.246 116 V C 2.438 178.459 176.094 -0.121 0.000 1.047 116 V CA 1.915 64.196 62.300 -0.031 0.000 1.035 116 V CB -0.661 31.174 31.823 0.021 0.000 0.658 116 V HN 0.380 nan 8.190 nan 0.000 0.452 117 A N -0.189 122.589 122.820 -0.071 0.000 1.972 117 A HA -0.225 4.095 4.320 0.000 0.000 0.219 117 A C 1.954 179.519 177.584 -0.031 0.000 1.169 117 A CA 1.915 53.927 52.037 -0.042 0.000 0.635 117 A CB -0.515 18.470 19.000 -0.024 0.000 0.810 117 A HN 0.536 nan 8.150 nan 0.000 0.446 118 D N -0.944 119.441 120.400 -0.025 0.000 2.123 118 D HA -0.121 4.519 4.640 0.000 0.000 0.200 118 D C 2.066 178.370 176.300 0.007 0.000 0.976 118 D CA 1.578 55.586 54.000 0.012 0.000 0.831 118 D CB -0.384 40.437 40.800 0.034 0.000 0.974 118 D HN 0.505 nan 8.370 nan 0.000 0.469 119 Q N 0.324 120.064 119.800 -0.101 0.000 2.112 119 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 119 Q C 2.011 177.945 176.000 -0.110 0.000 0.987 119 Q CA 1.495 57.165 55.803 -0.221 0.000 0.858 119 Q CB -0.243 28.034 28.738 -0.769 0.000 0.905 119 Q HN 0.293 nan 8.270 nan 0.000 0.420 120 M N -0.605 118.925 119.600 -0.117 0.000 2.200 120 M HA -0.127 4.353 4.480 0.000 0.000 0.265 120 M C 2.274 178.658 176.300 0.141 0.000 1.066 120 M CA 1.460 56.776 55.300 0.028 0.000 1.127 120 M CB -0.299 32.280 32.600 -0.035 0.000 1.379 120 M HN 0.265 nan 8.290 nan 0.000 0.420 121 Q N 0.985 120.844 119.800 0.100 0.000 2.084 121 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 121 Q C 1.842 177.950 176.000 0.179 0.000 0.978 121 Q CA 1.741 57.611 55.803 0.112 0.000 0.844 121 Q CB -0.250 28.535 28.738 0.078 0.000 0.898 121 Q HN 0.580 nan 8.270 nan 0.000 0.426 122 Q N -0.692 119.259 119.800 0.252 0.000 2.133 122 Q HA -0.204 4.136 4.340 0.000 0.000 0.208 122 Q C 1.388 177.638 176.000 0.416 0.000 0.991 122 Q CA 1.560 57.593 55.803 0.385 0.000 0.867 122 Q CB -0.144 28.826 28.738 0.388 0.000 0.911 122 Q HN 0.468 nan 8.270 nan 0.000 0.417 123 Y N -0.352 120.025 120.300 0.129 0.000 2.553 123 Y HA -0.040 4.510 4.550 0.000 0.000 0.303 123 Y C 1.903 177.821 175.900 0.030 0.000 1.194 123 Y CA 1.115 59.255 58.100 0.066 0.000 1.305 123 Y CB -0.035 38.418 38.460 -0.011 0.000 1.045 123 Y HN 0.159 nan 8.280 nan 0.000 0.514 124 T N -4.509 110.134 114.554 0.148 0.000 3.085 124 T HA 0.120 4.470 4.350 0.000 0.000 0.264 124 T C 1.204 175.866 174.700 -0.064 0.000 1.019 124 T CA 0.099 62.214 62.100 0.025 0.000 0.910 124 T CB 0.305 69.180 68.868 0.011 0.000 1.059 124 T HN 0.351 nan 8.240 nan 0.000 0.542 125 Q N -0.545 119.215 119.800 -0.066 0.000 2.254 125 Q HA 0.319 4.659 4.340 0.000 0.000 0.259 125 Q C -0.986 174.745 176.000 -0.448 0.000 0.815 125 Q CA -0.312 55.326 55.803 -0.276 0.000 0.961 125 Q CB 0.821 29.343 28.738 -0.360 0.000 1.140 125 Q HN 0.630 nan 8.270 nan 0.000 0.502 126 Y N -0.019 120.229 120.300 -0.087 0.000 2.331 126 Y HA 0.578 5.128 4.550 0.000 0.000 0.338 126 Y C 0.777 176.604 175.900 -0.122 0.000 0.992 126 Y CA -0.748 57.291 58.100 -0.101 0.000 1.121 126 Y CB 1.593 39.979 38.460 -0.123 0.000 1.184 126 Y HN 0.049 nan 8.280 nan 0.000 0.469 127 G N 0.715 109.525 108.800 0.015 0.000 2.614 127 G HA2 0.372 4.332 3.960 0.000 0.000 0.239 127 G HA3 0.372 4.332 3.960 0.000 0.000 0.239 127 G C 0.901 175.787 174.900 -0.023 0.000 1.240 127 G CA 0.246 45.335 45.100 -0.018 0.000 0.842 127 G HN 1.256 nan 8.290 nan 0.000 0.584 128 G N -1.671 107.102 108.800 -0.045 0.000 2.213 128 G HA2 0.014 3.974 3.960 0.000 0.000 0.226 128 G HA3 0.014 3.974 3.960 0.000 0.000 0.226 128 G C 0.316 175.157 174.900 -0.099 0.000 0.992 128 G CA 0.741 45.804 45.100 -0.060 0.000 0.632 128 G HN 2.132 nan 8.290 nan 0.000 0.511 129 V N -1.701 118.134 119.914 -0.132 0.000 3.040 129 V HA 0.949 5.070 4.120 0.000 0.000 0.312 129 V C 0.000 176.038 176.094 -0.093 0.000 1.115 129 V CA -0.779 61.418 62.300 -0.172 0.000 0.998 129 V CB 1.661 33.216 31.823 -0.447 0.000 1.042 129 V HN 0.916 nan 8.190 nan 0.000 0.433 130 R N 1.504 121.974 120.500 -0.051 0.000 2.643 130 R HA 0.797 5.137 4.340 0.000 0.000 0.272 130 R C -2.814 173.489 176.300 0.006 0.000 0.995 130 R CA -1.806 54.283 56.100 -0.017 0.000 1.032 130 R CB 0.881 31.174 30.300 -0.012 0.000 1.126 130 R HN 0.482 nan 8.270 nan 0.000 0.505 131 P HA -0.011 nan 4.420 nan 0.000 0.271 131 P C -1.132 176.145 177.300 -0.038 0.000 1.233 131 P CA -0.107 63.020 63.100 0.045 0.000 0.789 131 P CB 0.203 31.948 31.700 0.074 0.000 0.951 132 Y N -0.237 120.078 120.300 0.025 0.000 2.465 132 Y HA 0.298 4.848 4.550 0.000 0.000 0.331 132 Y C 1.835 177.738 175.900 0.005 0.000 1.102 132 Y CA 0.266 58.355 58.100 -0.017 0.000 1.358 132 Y CB -0.045 38.363 38.460 -0.087 0.000 1.213 132 Y HN 0.377 nan 8.280 nan 0.000 0.525 133 G N 3.505 112.389 108.800 0.140 0.000 3.458 133 G HA2 0.417 4.377 3.960 0.000 0.000 0.256 133 G HA3 0.417 4.377 3.960 0.000 0.000 0.256 133 G C -0.882 174.067 174.900 0.082 0.000 0.938 133 G CA -0.097 45.062 45.100 0.097 0.000 1.890 133 G HN 0.408 nan 8.290 nan 0.000 0.639 134 V N -0.177 119.787 119.914 0.084 0.000 2.888 134 V HA 0.575 4.695 4.120 0.000 0.000 0.309 134 V C -0.257 175.851 176.094 0.022 0.000 1.114 134 V CA -0.783 61.539 62.300 0.037 0.000 0.940 134 V CB 2.256 34.088 31.823 0.015 0.000 1.021 134 V HN 0.306 nan 8.190 nan 0.000 0.426 135 S N 3.306 119.005 115.700 -0.000 0.000 2.532 135 S HA 0.895 5.365 4.470 0.000 0.000 0.301 135 S C -0.981 173.589 174.600 -0.050 0.000 1.083 135 S CA -0.490 57.707 58.200 -0.005 0.000 1.025 135 S CB 1.518 64.718 63.200 0.000 0.000 1.056 135 S HN 0.459 nan 8.310 nan 0.000 0.494 136 L N 2.361 123.553 121.223 -0.052 0.000 2.370 136 L HA 0.646 4.986 4.340 0.000 0.000 0.266 136 L C -0.778 176.016 176.870 -0.127 0.000 1.002 136 L CA -0.326 54.409 54.840 -0.175 0.000 0.818 136 L CB 1.285 43.154 42.059 -0.317 0.000 1.325 136 L HN 0.535 nan 8.230 nan 0.000 0.418 137 I N 1.822 122.269 120.570 -0.206 0.000 2.377 137 I HA 0.421 4.591 4.170 0.000 0.000 0.293 137 I C -1.021 174.961 176.117 -0.225 0.000 0.987 137 I CA -0.213 61.030 61.300 -0.096 0.000 1.185 137 I CB 1.191 39.148 38.000 -0.072 0.000 1.341 137 I HN 0.329 nan 8.210 nan 0.000 0.455 138 F N 4.645 124.674 119.950 0.132 0.000 2.458 138 F HA 0.737 5.264 4.527 0.000 0.000 0.336 138 F C 0.262 176.186 175.800 0.207 0.000 1.114 138 F CA -0.504 57.587 58.000 0.152 0.000 0.987 138 F CB 1.906 41.007 39.000 0.168 0.000 1.130 138 F HN 0.415 nan 8.300 nan 0.000 0.458 139 A N 2.204 125.238 122.820 0.356 0.000 2.422 139 A HA 0.936 5.256 4.320 0.000 0.000 0.302 139 A C -0.507 177.314 177.584 0.395 0.000 1.041 139 A CA -0.178 52.051 52.037 0.320 0.000 0.708 139 A CB 1.463 20.613 19.000 0.250 0.000 1.257 139 A HN 1.056 nan 8.150 nan 0.000 0.414 140 G N 0.364 109.347 108.800 0.305 0.000 2.489 140 G HA2 0.540 4.500 3.960 0.000 0.000 0.305 140 G HA3 0.540 4.500 3.960 0.000 0.000 0.305 140 G C -1.718 173.269 174.900 0.144 0.000 1.311 140 G CA -0.579 44.697 45.100 0.293 0.000 0.813 140 G HN 0.637 nan 8.290 nan 0.000 0.480 141 I N 1.815 122.463 120.570 0.129 0.000 2.441 141 I HA 0.505 4.675 4.170 0.000 0.000 0.295 141 I C -0.722 175.424 176.117 0.047 0.000 0.994 141 I CA -0.613 60.719 61.300 0.053 0.000 1.144 141 I CB 1.251 39.262 38.000 0.018 0.000 1.314 141 I HN 0.824 nan 8.210 nan 0.000 0.445 142 D N 3.716 124.126 120.400 0.016 0.000 2.801 142 D HA 0.216 4.856 4.640 0.000 0.000 0.277 142 D C 0.263 176.540 176.300 -0.039 0.000 1.125 142 D CA -0.478 53.513 54.000 -0.015 0.000 1.102 142 D CB 0.706 41.517 40.800 0.017 0.000 1.400 142 D HN 0.382 nan 8.370 nan 0.000 0.601 143 Q N -0.997 118.776 119.800 -0.045 0.000 2.364 143 Q HA 0.040 4.380 4.340 0.000 0.000 0.207 143 Q C 1.596 177.578 176.000 -0.030 0.000 0.970 143 Q CA 0.749 56.524 55.803 -0.046 0.000 0.888 143 Q CB -0.121 28.586 28.738 -0.052 0.000 0.951 143 Q HN 0.439 nan 8.270 nan 0.000 0.469 144 I N -0.769 119.792 120.570 -0.016 0.000 2.500 144 I HA -0.031 4.139 4.170 0.000 0.000 0.252 144 I C 1.213 177.322 176.117 -0.013 0.000 1.142 144 I CA 1.164 62.459 61.300 -0.009 0.000 1.451 144 I CB 0.128 38.134 38.000 0.010 0.000 1.093 144 I HN 0.217 nan 8.210 nan 0.000 0.430 145 G N -0.945 107.847 108.800 -0.013 0.000 2.320 145 G HA2 0.079 4.039 3.960 0.000 0.000 0.274 145 G HA3 0.079 4.039 3.960 0.000 0.000 0.274 145 G C -3.057 171.830 174.900 -0.022 0.000 1.324 145 G CA -1.001 44.084 45.100 -0.025 0.000 0.957 145 G HN -0.227 nan 8.290 nan 0.000 0.481 146 P HA 0.499 nan 4.420 nan 0.000 0.276 146 P C -0.636 176.647 177.300 -0.028 0.000 1.235 146 P CA -0.090 62.978 63.100 -0.054 0.000 0.772 146 P CB 0.761 32.382 31.700 -0.133 0.000 0.871 147 R N 2.723 123.237 120.500 0.023 0.000 2.803 147 R HA 0.752 5.092 4.340 0.000 0.000 0.276 147 R C -1.131 175.184 176.300 0.025 0.000 0.978 147 R CA -1.116 54.993 56.100 0.015 0.000 0.939 147 R CB 1.444 31.871 30.300 0.212 0.000 1.179 147 R HN 0.377 nan 8.270 nan 0.000 0.472 148 L N 2.080 123.205 121.223 -0.164 0.000 2.541 148 L HA 0.533 4.873 4.340 0.000 0.000 0.266 148 L C -1.810 174.937 176.870 -0.205 0.000 0.966 148 L CA -0.268 54.548 54.840 -0.040 0.000 0.871 148 L CB 1.133 43.187 42.059 -0.008 0.000 1.232 148 L HN 0.507 nan 8.230 nan 0.000 0.408 149 F N 2.332 122.421 119.950 0.232 0.000 2.561 149 F HA 0.667 5.194 4.527 0.000 0.000 0.321 149 F C -0.107 175.872 175.800 0.299 0.000 1.065 149 F CA -0.494 57.670 58.000 0.272 0.000 0.934 149 F CB 1.949 41.076 39.000 0.211 0.000 1.215 149 F HN 0.598 nan 8.300 nan 0.000 0.471 150 D N -0.176 120.541 120.400 0.528 0.000 2.467 150 D HA 0.591 5.231 4.640 0.000 0.000 0.245 150 D C -1.356 175.146 176.300 0.337 0.000 1.038 150 D CA -0.821 53.385 54.000 0.344 0.000 1.038 150 D CB 1.797 42.697 40.800 0.166 0.000 1.278 150 D HN 0.668 nan 8.370 nan 0.000 0.564 151 C N 1.789 121.227 119.300 0.230 0.000 2.989 151 C HA 0.549 5.009 4.460 0.000 0.000 0.397 151 C C -1.784 173.274 174.990 0.114 0.000 1.022 151 C CA -0.451 58.680 59.018 0.187 0.000 1.232 151 C CB 0.278 28.169 27.740 0.252 0.000 1.638 151 C HN 0.812 nan 8.230 nan 0.000 0.534 152 D N 4.941 125.396 120.400 0.092 0.000 2.506 152 D HA 0.568 5.208 4.640 0.000 0.000 0.254 152 D C -2.232 174.105 176.300 0.062 0.000 1.089 152 D CA -1.670 52.371 54.000 0.068 0.000 1.050 152 D CB 0.944 41.787 40.800 0.070 0.000 1.221 152 D HN 0.223 nan 8.370 nan 0.000 0.589 153 P HA 0.014 nan 4.420 nan 0.000 0.223 153 P C 0.890 178.238 177.300 0.080 0.000 1.144 153 P CA 1.868 65.019 63.100 0.085 0.000 0.783 153 P CB 0.011 31.763 31.700 0.087 0.000 0.771 154 A N -0.944 121.911 122.820 0.059 0.000 2.169 154 A HA 0.379 4.699 4.320 0.000 0.000 0.212 154 A C 1.733 179.346 177.584 0.050 0.000 1.153 154 A CA 0.953 53.018 52.037 0.046 0.000 0.756 154 A CB -1.170 17.849 19.000 0.031 0.000 0.813 154 A HN 0.244 nan 8.150 nan 0.000 0.471 155 G N -1.333 107.498 108.800 0.052 0.000 2.132 155 G HA2 -0.207 3.753 3.960 0.000 0.000 0.234 155 G HA3 -0.207 3.753 3.960 0.000 0.000 0.234 155 G C 0.278 175.205 174.900 0.045 0.000 0.989 155 G CA 0.343 45.468 45.100 0.041 0.000 0.676 155 G HN 0.593 nan 8.290 nan 0.000 0.522 156 T N 0.972 115.560 114.554 0.057 0.000 2.851 156 T HA 0.586 4.936 4.350 0.000 0.000 0.298 156 T C 0.617 175.373 174.700 0.094 0.000 0.977 156 T CA 0.302 62.442 62.100 0.066 0.000 1.126 156 T CB 1.435 70.344 68.868 0.068 0.000 0.916 156 T HN 0.328 nan 8.240 nan 0.000 0.529 157 I N 3.458 124.085 120.570 0.095 0.000 2.530 157 I HA 0.448 4.618 4.170 0.000 0.000 0.297 157 I C -0.092 176.117 176.117 0.153 0.000 1.011 157 I CA -0.827 60.559 61.300 0.145 0.000 1.107 157 I CB 2.054 40.114 38.000 0.100 0.000 1.285 157 I HN 0.613 nan 8.210 nan 0.000 0.436 158 N N 3.027 121.860 118.700 0.222 0.000 2.331 158 N HA 0.271 5.011 4.740 0.000 0.000 0.280 158 N C -1.544 173.951 175.510 -0.025 0.000 1.155 158 N CA -0.830 52.226 53.050 0.010 0.000 0.822 158 N CB 2.363 40.705 38.487 -0.241 0.000 1.619 158 N HN 0.522 nan 8.380 nan 0.000 0.476 159 E N 1.318 121.343 120.200 -0.292 0.000 2.216 159 E HA 0.353 4.703 4.350 0.000 0.000 0.279 159 E C -1.319 174.940 176.600 -0.567 0.000 0.997 159 E CA -0.326 55.757 56.400 -0.529 0.000 0.817 159 E CB 0.829 30.158 29.700 -0.618 0.000 1.096 159 E HN 0.437 nan 8.360 nan 0.000 0.393 160 Y N 1.637 121.785 120.300 -0.254 0.000 2.602 160 Y HA 0.271 4.821 4.550 0.000 0.000 0.342 160 Y C 0.868 176.662 175.900 -0.176 0.000 1.029 160 Y CA -0.799 57.200 58.100 -0.169 0.000 1.080 160 Y CB 1.613 39.992 38.460 -0.134 0.000 1.284 160 Y HN 0.436 nan 8.280 nan 0.000 0.485 161 K N 1.013 121.419 120.400 0.010 0.000 2.211 161 K HA 0.489 4.809 4.320 0.000 0.000 0.201 161 K C -0.250 176.190 176.600 -0.266 0.000 1.052 161 K CA 0.825 57.062 56.287 -0.083 0.000 0.973 161 K CB 0.487 32.955 32.500 -0.054 0.000 0.766 161 K HN 0.586 nan 8.250 nan 0.000 0.466 162 A N 0.027 122.678 122.820 -0.280 0.000 2.589 162 A HA 0.591 4.911 4.320 0.000 0.000 0.296 162 A C -0.927 176.504 177.584 -0.255 0.000 1.062 162 A CA -0.544 51.303 52.037 -0.315 0.000 0.686 162 A CB 1.959 20.610 19.000 -0.582 0.000 1.282 162 A HN -0.056 nan 8.150 nan 0.000 0.404 163 T N -0.881 113.494 114.554 -0.298 0.000 2.718 163 T HA 0.838 5.189 4.350 0.000 0.000 0.306 163 T C -1.232 173.298 174.700 -0.283 0.000 1.485 163 T CA 0.474 62.307 62.100 -0.445 0.000 0.997 163 T CB 1.454 69.689 68.868 -1.055 0.000 1.504 163 T HN 2.439 nan 8.240 nan 0.000 0.497 164 A N 1.047 123.711 122.820 -0.260 0.000 2.593 164 A HA 0.957 5.277 4.320 0.000 0.000 0.290 164 A C -1.364 176.134 177.584 -0.143 0.000 1.126 164 A CA -0.746 51.192 52.037 -0.165 0.000 0.695 164 A CB 1.146 20.076 19.000 -0.117 0.000 1.290 164 A HN 1.315 nan 8.150 nan 0.000 0.414 165 I N -2.980 117.528 120.570 -0.103 0.000 2.994 165 I HA 0.909 5.079 4.170 0.000 0.000 0.306 165 I C 0.184 176.266 176.117 -0.058 0.000 1.195 165 I CA -0.271 60.984 61.300 -0.074 0.000 1.001 165 I CB 2.012 39.968 38.000 -0.072 0.000 1.244 165 I HN 2.170 nan 8.210 nan 0.000 0.437 166 G N 2.703 111.480 108.800 -0.040 0.000 2.549 166 G HA2 -0.147 3.813 3.960 0.000 0.000 0.404 166 G HA3 -0.147 3.813 3.960 0.000 0.000 0.404 166 G C 0.307 175.192 174.900 -0.025 0.000 1.292 166 G CA 0.008 45.089 45.100 -0.032 0.000 0.935 166 G HN 1.401 nan 8.290 nan 0.000 0.512 167 S N -0.777 114.909 115.700 -0.022 0.000 2.359 167 S HA 0.030 4.500 4.470 0.000 0.000 0.224 167 S C 2.391 176.980 174.600 -0.018 0.000 1.035 167 S CA 2.281 60.471 58.200 -0.016 0.000 1.018 167 S CB -0.641 62.549 63.200 -0.016 0.000 0.876 167 S HN 2.203 nan 8.310 nan 0.000 0.448 168 G N 1.216 110.000 108.800 -0.027 0.000 3.210 168 G HA2 0.086 4.046 3.960 0.000 0.000 0.220 168 G HA3 0.086 4.046 3.960 0.000 0.000 0.220 168 G C 1.000 175.882 174.900 -0.030 0.000 1.200 168 G CA -0.041 45.041 45.100 -0.029 0.000 0.834 168 G HN 0.498 nan 8.290 nan 0.000 0.524 169 K N 0.732 121.115 120.400 -0.029 0.000 2.034 169 K HA -0.190 4.130 4.320 0.000 0.000 0.214 169 K C 1.694 178.283 176.600 -0.018 0.000 1.051 169 K CA 1.940 58.207 56.287 -0.034 0.000 0.931 169 K CB -0.039 32.443 32.500 -0.030 0.000 0.715 169 K HN 0.176 nan 8.250 nan 0.000 0.446 170 D N -0.044 120.355 120.400 -0.002 0.000 2.117 170 D HA -0.113 4.527 4.640 0.000 0.000 0.198 170 D C 1.828 178.145 176.300 0.029 0.000 0.982 170 D CA 1.240 55.248 54.000 0.015 0.000 0.828 170 D CB -0.351 40.460 40.800 0.019 0.000 0.967 170 D HN 0.350 nan 8.370 nan 0.000 0.464 171 A N 0.920 123.755 122.820 0.024 0.000 1.873 171 A HA -0.191 4.129 4.320 0.000 0.000 0.218 171 A C 2.553 180.174 177.584 0.061 0.000 1.193 171 A CA 1.801 53.862 52.037 0.041 0.000 0.629 171 A CB -0.950 18.059 19.000 0.014 0.000 0.826 171 A HN 0.157 nan 8.150 nan 0.000 0.447 172 V N -0.447 119.474 119.914 0.010 0.000 2.407 172 V HA -0.208 3.912 4.120 0.000 0.000 0.248 172 V C 2.523 178.653 176.094 0.061 0.000 1.055 172 V CA 1.882 64.180 62.300 -0.003 0.000 1.049 172 V CB -0.686 31.100 31.823 -0.062 0.000 0.662 172 V HN 0.379 nan 8.190 nan 0.000 0.455 173 V N 0.882 120.818 119.914 0.036 0.000 2.379 173 V HA -0.177 3.943 4.120 0.000 0.000 0.245 173 V C 2.632 178.773 176.094 0.079 0.000 1.044 173 V CA 2.078 64.398 62.300 0.033 0.000 1.036 173 V CB -0.610 31.215 31.823 0.002 0.000 0.664 173 V HN 0.742 nan 8.190 nan 0.000 0.453 174 S N 0.148 115.902 115.700 0.090 0.000 2.383 174 S HA -0.207 4.263 4.470 0.000 0.000 0.227 174 S C 1.941 176.613 174.600 0.120 0.000 1.026 174 S CA 1.404 59.656 58.200 0.087 0.000 0.981 174 S CB -0.802 62.441 63.200 0.072 0.000 0.818 174 S HN 0.486 nan 8.310 nan 0.000 0.472 175 F N 2.524 122.483 119.950 0.015 0.000 2.095 175 F HA 0.011 4.538 4.527 0.000 0.000 0.298 175 F C 1.940 177.764 175.800 0.041 0.000 1.104 175 F CA 1.293 59.307 58.000 0.023 0.000 1.232 175 F CB -0.397 38.612 39.000 0.016 0.000 0.987 175 F HN 0.125 nan 8.300 nan 0.000 0.475 176 L N -0.261 121.173 121.223 0.351 0.000 2.156 176 L HA -0.163 4.177 4.340 0.000 0.000 0.208 176 L C 2.353 179.310 176.870 0.146 0.000 1.095 176 L CA 1.333 56.331 54.840 0.264 0.000 0.770 176 L CB -0.639 41.519 42.059 0.165 0.000 0.914 176 L HN 0.148 nan 8.230 nan 0.000 0.439 177 E N -0.091 120.163 120.200 0.090 0.000 2.118 177 E HA -0.214 4.136 4.350 0.000 0.000 0.195 177 E C 2.338 178.956 176.600 0.031 0.000 0.992 177 E CA 1.151 57.589 56.400 0.064 0.000 0.804 177 E CB 0.174 29.903 29.700 0.047 0.000 0.741 177 E HN 0.329 nan 8.360 nan 0.000 0.458 178 R N 0.004 120.483 120.500 -0.036 0.000 2.056 178 R HA -0.047 4.293 4.340 0.000 0.000 0.227 178 R C 1.921 178.150 176.300 -0.118 0.000 1.149 178 R CA 1.190 57.227 56.100 -0.105 0.000 0.937 178 R CB -0.048 30.127 30.300 -0.208 0.000 0.835 178 R HN 0.094 nan 8.270 nan 0.000 0.430 179 E N -0.034 120.048 120.200 -0.197 0.000 2.447 179 E HA -0.044 4.306 4.350 0.000 0.000 0.195 179 E C -0.082 176.532 176.600 0.022 0.000 1.028 179 E CA 0.040 56.346 56.400 -0.156 0.000 0.876 179 E CB -0.115 29.390 29.700 -0.324 0.000 0.885 179 E HN 0.230 nan 8.360 nan 0.000 0.500 180 Y N 2.264 122.561 120.300 -0.005 0.000 2.425 180 Y HA 0.140 4.690 4.550 0.000 0.000 0.331 180 Y C -0.047 175.872 175.900 0.030 0.000 1.157 180 Y CA 0.202 58.328 58.100 0.043 0.000 1.372 180 Y CB 0.470 38.968 38.460 0.064 0.000 1.253 180 Y HN -0.325 nan 8.280 nan 0.000 0.536 181 K N 5.176 125.107 120.400 -0.781 0.000 2.422 181 K HA 0.256 4.576 4.320 0.000 0.000 0.251 181 K C -0.961 175.079 176.600 -0.934 0.000 0.933 181 K CA -0.908 54.978 56.287 -0.667 0.000 0.798 181 K CB 1.791 34.120 32.500 -0.286 0.000 1.238 181 K HN 0.711 nan 8.250 nan 0.000 0.428 182 E N 1.804 121.702 120.200 -0.504 0.000 2.390 182 E HA 0.029 4.379 4.350 0.000 0.000 0.261 182 E C -0.204 176.339 176.600 -0.095 0.000 1.076 182 E CA -0.182 56.096 56.400 -0.204 0.000 0.905 182 E CB 0.305 29.998 29.700 -0.011 0.000 0.984 182 E HN 0.529 nan 8.360 nan 0.000 0.427 183 N N 0.307 119.017 118.700 0.017 0.000 2.782 183 N HA -0.192 4.548 4.740 0.000 0.000 0.251 183 N C -0.457 175.098 175.510 0.075 0.000 1.101 183 N CA 0.606 53.692 53.050 0.060 0.000 0.764 183 N CB -1.605 36.899 38.487 0.028 0.000 1.122 183 N HN 0.441 nan 8.380 nan 0.000 0.561 184 L N 0.891 122.154 121.223 0.067 0.000 2.499 184 L HA 0.122 4.462 4.340 0.000 0.000 0.281 184 L C -1.414 175.525 176.870 0.115 0.000 1.234 184 L CA -0.922 53.950 54.840 0.054 0.000 0.839 184 L CB -0.131 41.936 42.059 0.013 0.000 1.104 184 L HN -0.114 nan 8.230 nan 0.000 0.500 185 P HA 0.010 nan 4.420 nan 0.000 0.272 185 P C 0.314 177.523 177.300 -0.151 0.000 1.230 185 P CA -0.336 62.784 63.100 0.034 0.000 0.788 185 P CB 0.588 32.302 31.700 0.024 0.000 0.949 186 E N 1.553 121.574 120.200 -0.299 0.000 2.058 186 E HA -0.258 4.092 4.350 0.000 0.000 0.194 186 E C 1.364 177.765 176.600 -0.333 0.000 0.997 186 E CA 1.540 57.496 56.400 -0.740 0.000 0.801 186 E CB -0.118 29.303 29.700 -0.465 0.000 0.746 186 E HN 0.307 nan 8.360 nan 0.000 0.450 187 K N 0.138 120.499 120.400 -0.064 0.000 2.097 187 K HA -0.175 4.145 4.320 0.000 0.000 0.206 187 K C 2.167 178.844 176.600 0.128 0.000 1.049 187 K CA 1.525 57.898 56.287 0.143 0.000 0.933 187 K CB -0.095 32.510 32.500 0.175 0.000 0.717 187 K HN 0.260 nan 8.250 nan 0.000 0.442 188 E N 0.538 120.755 120.200 0.029 0.000 2.106 188 E HA -0.136 4.214 4.350 0.000 0.000 0.192 188 E C 2.058 178.660 176.600 0.004 0.000 0.984 188 E CA 0.817 57.238 56.400 0.035 0.000 0.806 188 E CB -0.058 29.652 29.700 0.016 0.000 0.750 188 E HN 0.303 nan 8.360 nan 0.000 0.458 189 A N 0.933 123.702 122.820 -0.084 0.000 1.865 189 A HA -0.192 4.128 4.320 0.000 0.000 0.217 189 A C 2.501 180.026 177.584 -0.098 0.000 1.191 189 A CA 1.500 53.488 52.037 -0.082 0.000 0.623 189 A CB -0.863 17.998 19.000 -0.231 0.000 0.826 189 A HN 0.133 nan 8.150 nan 0.000 0.444 190 V N -0.319 119.472 119.914 -0.204 0.000 2.332 190 V HA -0.244 3.876 4.120 0.000 0.000 0.248 190 V C 2.724 178.689 176.094 -0.214 0.000 1.055 190 V CA 2.494 64.593 62.300 -0.334 0.000 1.038 190 V CB -1.333 30.087 31.823 -0.672 0.000 0.651 190 V HN 0.623 nan 8.190 nan 0.000 0.450 191 T N 0.347 114.901 114.554 0.001 0.000 2.708 191 T HA -0.165 4.185 4.350 0.000 0.000 0.266 191 T C 1.914 176.658 174.700 0.073 0.000 1.037 191 T CA 1.727 63.907 62.100 0.134 0.000 1.146 191 T CB -0.362 68.630 68.868 0.206 0.000 0.865 191 T HN 0.293 nan 8.240 nan 0.000 0.435 192 L N 1.493 122.765 121.223 0.082 0.000 2.043 192 L HA -0.000 4.340 4.340 0.000 0.000 0.212 192 L C 2.490 179.405 176.870 0.075 0.000 1.075 192 L CA 2.125 57.050 54.840 0.142 0.000 0.752 192 L CB -1.247 40.914 42.059 0.170 0.000 0.891 192 L HN 0.304 nan 8.230 nan 0.000 0.432 193 G N -0.314 108.486 108.800 -0.000 0.000 2.421 193 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 193 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 193 G C 1.538 176.357 174.900 -0.135 0.000 1.171 193 G CA 0.859 45.918 45.100 -0.069 0.000 0.775 193 G HN 0.367 nan 8.290 nan 0.000 0.543 194 I N 0.921 121.419 120.570 -0.120 0.000 2.286 194 I HA -0.111 4.059 4.170 0.000 0.000 0.248 194 I C 2.621 178.654 176.117 -0.141 0.000 1.115 194 I CA 1.182 62.416 61.300 -0.111 0.000 1.392 194 I CB -0.829 37.146 38.000 -0.041 0.000 1.065 194 I HN 0.210 nan 8.210 nan 0.000 0.418 195 K N 0.807 121.126 120.400 -0.135 0.000 2.009 195 K HA -0.174 4.146 4.320 0.000 0.000 0.210 195 K C 2.221 178.419 176.600 -0.670 0.000 1.049 195 K CA 1.775 57.924 56.287 -0.230 0.000 0.929 195 K CB -0.177 32.322 32.500 -0.002 0.000 0.714 195 K HN 0.292 nan 8.250 nan 0.000 0.440 196 A N 1.347 123.638 122.820 -0.883 0.000 1.908 196 A HA -0.180 4.140 4.320 0.000 0.000 0.218 196 A C 2.079 179.319 177.584 -0.573 0.000 1.181 196 A CA 1.244 52.563 52.037 -1.198 0.000 0.627 196 A CB -0.562 18.120 19.000 -0.530 0.000 0.818 196 A HN 0.234 nan 8.150 nan 0.000 0.445 197 L N -0.145 120.873 121.223 -0.342 0.000 2.017 197 L HA -0.143 4.197 4.340 0.000 0.000 0.208 197 L C 2.271 179.030 176.870 -0.186 0.000 1.073 197 L CA 2.252 56.966 54.840 -0.210 0.000 0.745 197 L CB -0.621 41.346 42.059 -0.155 0.000 0.894 197 L HN 0.357 nan 8.230 nan 0.000 0.432 198 K N -0.712 119.572 120.400 -0.192 0.000 2.074 198 K HA -0.187 4.133 4.320 0.000 0.000 0.209 198 K C 2.105 178.627 176.600 -0.130 0.000 1.048 198 K CA 1.699 57.906 56.287 -0.133 0.000 0.926 198 K CB -0.405 32.032 32.500 -0.104 0.000 0.713 198 K HN 0.563 nan 8.250 nan 0.000 0.444 199 S N 0.451 116.021 115.700 -0.216 0.000 2.537 199 S HA -0.111 4.359 4.470 0.000 0.000 0.240 199 S C 1.730 176.294 174.600 -0.060 0.000 0.981 199 S CA 1.515 59.644 58.200 -0.118 0.000 0.948 199 S CB -0.240 62.875 63.200 -0.143 0.000 0.759 199 S HN 0.310 nan 8.310 nan 0.000 0.531 200 S N 0.097 115.745 115.700 -0.086 0.000 2.511 200 S HA 0.373 4.843 4.470 0.000 0.000 0.214 200 S C 0.438 175.016 174.600 -0.036 0.000 0.997 200 S CA -0.701 57.469 58.200 -0.049 0.000 0.908 200 S CB -0.494 62.670 63.200 -0.061 0.000 0.803 200 S HN 0.480 nan 8.310 nan 0.000 0.504 201 L N 2.608 123.807 121.223 -0.040 0.000 2.436 201 L HA 0.327 4.667 4.340 0.000 0.000 0.265 201 L C 0.203 177.065 176.870 -0.014 0.000 1.168 201 L CA -0.683 54.140 54.840 -0.028 0.000 0.815 201 L CB 0.393 42.433 42.059 -0.030 0.000 1.109 201 L HN 0.183 nan 8.230 nan 0.000 0.462 202 E N 2.184 122.378 120.200 -0.010 0.000 2.498 202 E HA 0.006 4.356 4.350 0.000 0.000 0.252 202 E C -0.250 176.348 176.600 -0.003 0.000 1.025 202 E CA -0.188 56.209 56.400 -0.004 0.000 0.938 202 E CB -0.005 29.692 29.700 -0.004 0.000 0.947 202 E HN 0.409 nan 8.360 nan 0.000 0.478 203 E N 0.979 121.180 120.200 0.001 0.000 2.422 203 E HA 0.271 4.621 4.350 0.000 0.000 0.260 203 E C 0.904 177.505 176.600 0.002 0.000 1.108 203 E CA -0.026 56.376 56.400 0.003 0.000 0.943 203 E CB 0.160 29.865 29.700 0.008 0.000 0.961 203 E HN 0.603 nan 8.360 nan 0.000 0.443 204 G N 0.508 109.309 108.800 0.002 0.000 2.295 204 G HA2 -0.333 3.627 3.960 0.000 0.000 0.287 204 G HA3 -0.333 3.627 3.960 0.000 0.000 0.287 204 G C -0.337 174.562 174.900 -0.002 0.000 1.055 204 G CA 0.522 45.622 45.100 0.001 0.000 0.922 204 G HN 0.686 nan 8.290 nan 0.000 0.503 205 E N -0.529 119.669 120.200 -0.004 0.000 2.313 205 E HA 0.379 4.729 4.350 0.000 0.000 0.280 205 E C -0.600 175.994 176.600 -0.009 0.000 0.898 205 E CA -0.642 55.754 56.400 -0.007 0.000 0.803 205 E CB 1.159 30.854 29.700 -0.009 0.000 1.286 205 E HN 0.335 nan 8.360 nan 0.000 0.401 206 E N 3.538 123.734 120.200 -0.007 0.000 2.249 206 E HA 0.232 4.582 4.350 0.000 0.000 0.280 206 E C -0.838 175.755 176.600 -0.011 0.000 1.016 206 E CA -0.782 55.614 56.400 -0.007 0.000 0.830 206 E CB 0.908 30.607 29.700 -0.003 0.000 1.081 206 E HN 0.344 nan 8.360 nan 0.000 0.395 207 L N 4.660 125.874 121.223 -0.014 0.000 2.369 207 L HA 0.191 4.531 4.340 0.000 0.000 0.279 207 L C -0.317 176.547 176.870 -0.010 0.000 1.108 207 L CA 0.506 55.335 54.840 -0.019 0.000 0.852 207 L CB 0.117 42.160 42.059 -0.027 0.000 1.169 207 L HN 0.485 nan 8.230 nan 0.000 0.452 208 K N 3.546 123.939 120.400 -0.011 0.000 2.155 208 K HA 0.561 4.881 4.320 0.000 0.000 0.237 208 K C -0.027 176.571 176.600 -0.003 0.000 1.040 208 K CA -0.336 55.949 56.287 -0.004 0.000 0.912 208 K CB 0.529 33.026 32.500 -0.005 0.000 1.137 208 K HN 0.777 nan 8.250 nan 0.000 0.498 209 A N 3.127 125.950 122.820 0.005 0.000 2.526 209 A HA 0.113 4.433 4.320 0.000 0.000 0.267 209 A C -1.995 175.585 177.584 -0.007 0.000 1.095 209 A CA -0.768 51.275 52.037 0.010 0.000 0.775 209 A CB -0.775 18.239 19.000 0.023 0.000 1.036 209 A HN 0.348 nan 8.150 nan 0.000 0.510 210 P HA 0.303 nan 4.420 nan 0.000 0.279 210 P C -0.504 176.767 177.300 -0.048 0.000 1.276 210 P CA -0.547 62.527 63.100 -0.045 0.000 0.801 210 P CB 0.809 32.467 31.700 -0.071 0.000 1.127 211 E N 0.039 120.201 120.200 -0.064 0.000 2.266 211 E HA 0.505 4.855 4.350 0.000 0.000 0.277 211 E C -0.374 176.151 176.600 -0.126 0.000 1.018 211 E CA -0.443 55.916 56.400 -0.067 0.000 0.840 211 E CB 0.772 30.436 29.700 -0.059 0.000 1.082 211 E HN 0.346 nan 8.360 nan 0.000 0.395 212 I N 1.568 122.042 120.570 -0.159 0.000 2.569 212 I HA 0.535 4.705 4.170 0.000 0.000 0.290 212 I C -0.822 175.147 176.117 -0.248 0.000 1.088 212 I CA -0.814 60.282 61.300 -0.341 0.000 1.047 212 I CB 2.004 39.556 38.000 -0.748 0.000 1.237 212 I HN 0.492 nan 8.210 nan 0.000 0.421 213 A N 4.141 126.879 122.820 -0.136 0.000 2.449 213 A HA 0.903 5.223 4.320 0.000 0.000 0.302 213 A C -0.633 177.082 177.584 0.220 0.000 1.048 213 A CA -0.493 51.617 52.037 0.121 0.000 0.708 213 A CB 1.956 21.053 19.000 0.162 0.000 1.274 213 A HN 0.736 nan 8.150 nan 0.000 0.410 214 S N 1.117 117.006 115.700 0.315 0.000 2.588 214 S HA 0.859 5.329 4.470 0.000 0.000 0.275 214 S C -0.898 173.650 174.600 -0.087 0.000 1.130 214 S CA -0.576 57.744 58.200 0.200 0.000 0.855 214 S CB 1.505 64.898 63.200 0.322 0.000 1.116 214 S HN 1.480 nan 8.310 nan 0.000 0.472 215 I N 1.770 122.190 120.570 -0.251 0.000 2.692 215 I HA 0.596 4.766 4.170 0.000 0.000 0.293 215 I C -1.178 174.836 176.117 -0.171 0.000 1.200 215 I CA -0.265 60.813 61.300 -0.370 0.000 1.036 215 I CB 2.275 39.737 38.000 -0.897 0.000 1.258 215 I HN 1.085 nan 8.210 nan 0.000 0.421 216 T N 3.448 117.959 114.554 -0.072 0.000 2.908 216 T HA 0.577 4.927 4.350 0.000 0.000 0.290 216 T C -0.232 174.443 174.700 -0.042 0.000 1.034 216 T CA -0.745 61.318 62.100 -0.063 0.000 1.010 216 T CB 1.757 70.657 68.868 0.053 0.000 1.068 216 T HN 0.296 nan 8.240 nan 0.000 0.481 217 V N 2.061 121.941 119.914 -0.057 0.000 2.752 217 V HA 0.327 4.447 4.120 0.000 0.000 0.306 217 V C 1.829 177.926 176.094 0.006 0.000 1.099 217 V CA 1.547 63.829 62.300 -0.029 0.000 1.240 217 V CB -0.191 31.609 31.823 -0.038 0.000 0.887 217 V HN 1.573 nan 8.190 nan 0.000 0.499 218 G N 3.407 112.217 108.800 0.017 0.000 2.143 218 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 218 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 218 G C 0.064 175.016 174.900 0.086 0.000 0.991 218 G CA 0.326 45.449 45.100 0.039 0.000 0.689 218 G HN 0.707 nan 8.290 nan 0.000 0.522 219 N N -0.832 117.939 118.700 0.118 0.000 2.697 219 N HA 0.441 5.181 4.740 0.000 0.000 0.272 219 N C -0.354 175.262 175.510 0.177 0.000 1.381 219 N CA -0.813 52.313 53.050 0.127 0.000 0.797 219 N CB 1.355 39.880 38.487 0.064 0.000 1.523 219 N HN 0.164 nan 8.380 nan 0.000 0.518 220 K N 0.189 120.625 120.400 0.061 0.000 2.109 220 K HA 0.302 4.622 4.320 0.000 0.000 0.243 220 K C -0.554 176.036 176.600 -0.017 0.000 1.006 220 K CA -0.444 55.791 56.287 -0.086 0.000 0.917 220 K CB 0.718 33.124 32.500 -0.158 0.000 1.081 220 K HN 0.392 nan 8.250 nan 0.000 0.468 221 Y N 1.523 121.788 120.300 -0.059 0.000 2.578 221 Y HA -0.065 4.486 4.550 0.000 0.000 0.339 221 Y C 0.704 176.622 175.900 0.030 0.000 1.231 221 Y CA 0.513 58.621 58.100 0.014 0.000 1.461 221 Y CB 0.583 39.044 38.460 0.001 0.000 1.323 221 Y HN 0.456 nan 8.280 nan 0.000 0.590 222 R N 3.969 124.626 120.500 0.262 0.000 2.621 222 R HA 0.565 4.905 4.340 0.000 0.000 0.292 222 R C -1.933 174.545 176.300 0.296 0.000 0.969 222 R CA -0.837 55.393 56.100 0.216 0.000 0.887 222 R CB 1.196 31.580 30.300 0.141 0.000 1.180 222 R HN 0.436 nan 8.270 nan 0.000 0.450 223 I N 3.880 124.581 120.570 0.218 0.000 2.315 223 I HA 0.209 4.379 4.170 0.000 0.000 0.291 223 I C -0.202 176.083 176.117 0.280 0.000 1.006 223 I CA -0.957 60.473 61.300 0.217 0.000 1.265 223 I CB 0.297 38.363 38.000 0.109 0.000 1.387 223 I HN 0.580 nan 8.210 nan 0.000 0.475 224 Y N 5.051 125.377 120.300 0.043 0.000 2.511 224 Y HA 0.008 4.558 4.550 0.000 0.000 0.332 224 Y C 1.260 177.179 175.900 0.032 0.000 1.177 224 Y CA -0.573 57.550 58.100 0.039 0.000 1.422 224 Y CB 0.052 38.528 38.460 0.027 0.000 1.271 224 Y HN 0.552 nan 8.280 nan 0.000 0.550 225 D N 2.016 122.507 120.400 0.153 0.000 2.348 225 D HA 0.053 4.693 4.640 0.000 0.000 0.249 225 D C 0.248 176.614 176.300 0.110 0.000 1.110 225 D CA -0.402 53.658 54.000 0.100 0.000 0.967 225 D CB 1.104 41.937 40.800 0.056 0.000 1.139 225 D HN 0.514 nan 8.370 nan 0.000 0.466 226 Q N 1.175 121.022 119.800 0.078 0.000 2.118 226 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 226 Q C 1.814 177.864 176.000 0.084 0.000 0.998 226 Q CA 2.141 57.988 55.803 0.073 0.000 0.872 226 Q CB -0.467 28.299 28.738 0.046 0.000 0.925 226 Q HN 0.653 nan 8.270 nan 0.000 0.414 227 E N 0.347 120.587 120.200 0.067 0.000 2.150 227 E HA -0.165 4.186 4.350 0.000 0.000 0.193 227 E C 1.906 178.554 176.600 0.080 0.000 0.985 227 E CA 0.872 57.306 56.400 0.058 0.000 0.814 227 E CB -0.011 29.708 29.700 0.032 0.000 0.752 227 E HN 0.471 nan 8.360 nan 0.000 0.466 228 E N -0.045 120.214 120.200 0.099 0.000 2.153 228 E HA -0.171 4.179 4.350 0.000 0.000 0.194 228 E C 1.823 178.623 176.600 0.334 0.000 0.988 228 E CA 0.979 57.465 56.400 0.143 0.000 0.811 228 E CB 0.244 29.979 29.700 0.058 0.000 0.746 228 E HN 0.090 nan 8.360 nan 0.000 0.466 229 V N 1.311 121.412 119.914 0.313 0.000 2.379 229 V HA -0.220 3.900 4.120 0.000 0.000 0.245 229 V C 2.186 178.468 176.094 0.313 0.000 1.044 229 V CA 1.679 64.182 62.300 0.337 0.000 1.036 229 V CB -0.373 31.553 31.823 0.172 0.000 0.664 229 V HN 0.209 nan 8.190 nan 0.000 0.453 230 K N 0.329 120.839 120.400 0.182 0.000 2.103 230 K HA -0.220 4.100 4.320 0.000 0.000 0.207 230 K C 2.093 178.748 176.600 0.093 0.000 1.048 230 K CA 1.350 57.706 56.287 0.115 0.000 0.930 230 K CB -0.274 32.264 32.500 0.064 0.000 0.716 230 K HN 0.335 nan 8.250 nan 0.000 0.444 231 K N -0.174 120.260 120.400 0.057 0.000 2.520 231 K HA -0.133 4.187 4.320 0.000 0.000 0.197 231 K C 1.048 177.500 176.600 -0.247 0.000 1.044 231 K CA 1.116 57.336 56.287 -0.113 0.000 0.938 231 K CB -0.040 32.335 32.500 -0.210 0.000 0.767 231 K HN 0.107 nan 8.250 nan 0.000 0.481 232 F N -0.588 119.379 119.950 0.028 0.000 2.706 232 F HA 0.208 4.735 4.527 0.000 0.000 0.308 232 F C 0.694 176.498 175.800 0.006 0.000 1.095 232 F CA -0.480 57.532 58.000 0.020 0.000 1.244 232 F CB 0.310 39.325 39.000 0.026 0.000 1.063 232 F HN -0.176 nan 8.300 nan 0.000 0.582 233 L N 0.000 121.317 121.223 0.157 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.894 54.840 0.090 0.000 0.813 233 L CB 0.000 42.099 42.059 0.068 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502